Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5348. 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 04-Dec-2013 ****************************************** %chk=H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------ Endo TS optimization and freq. computation ------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4491 -1.00785 0.68269 C 1.4491 -1.00785 -0.68269 C 0.37259 -1.44002 -1.48748 C -0.59917 -2.32498 -0.789 C -0.59917 -2.32498 0.789 C 0.37259 -1.44002 1.48748 C -0.7517 0.15202 0.761 C -0.7517 0.15202 -0.761 C -0.15223 1.48314 -1.11259 O 0.13583 2.18953 0. C -0.15223 1.48314 1.11259 O 0.02884 1.8909 -2.24964 O 0.02884 1.8909 2.24964 H 2.34692 -1.00072 1.29105 H 2.34692 -1.00072 -1.29105 H 0.44878 -1.42875 -2.57476 H -0.06493 -3.21226 -1.15157 H -1.62397 -2.39361 -1.17303 H -0.06493 -3.21226 1.15157 H -1.62397 -2.39361 1.17303 H 0.44878 -1.42875 2.57476 H -1.14607 -0.30064 1.67854 H -1.14607 -0.30064 -1.67854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3654 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4119 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0845 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4119 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0845 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4884 calculate D2E/DX2 analytically ! ! R7 R(3,8) 2.08 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.09 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.578 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0973 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0965 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4884 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.0973 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.0965 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.08 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.09 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.522 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.5016 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.0965 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.5016 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.0965 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.349 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.2214 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.349 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.2214 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.752 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 124.1208 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 108.2682 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 124.752 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 124.1208 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 108.2682 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.3497 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 88.7826 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 120.8064 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 86.4615 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 121.3251 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 112.2263 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.9878 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 90.449 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 118.8833 calculate D2E/DX2 analytically ! ! A16 A(5,4,17) 109.2942 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 110.5008 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 106.7788 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 117.9878 calculate D2E/DX2 analytically ! ! A20 A(4,5,19) 109.2942 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 110.5008 calculate D2E/DX2 analytically ! ! A22 A(6,5,19) 90.449 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 118.8833 calculate D2E/DX2 analytically ! ! A24 A(19,5,20) 106.7788 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 114.3497 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 88.7826 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 120.8064 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 86.4615 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 121.3251 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 112.2263 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 110.4428 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 112.3913 calculate D2E/DX2 analytically ! ! A33 A(6,7,22) 65.5538 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 103.5412 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 146.8028 calculate D2E/DX2 analytically ! ! A36 A(11,7,22) 108.2765 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 110.4428 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 112.3913 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 65.5538 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 103.5412 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 146.8028 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 108.2765 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 110.874 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 124.9648 calculate D2E/DX2 analytically ! ! A45 A(10,9,12) 124.1458 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 111.126 calculate D2E/DX2 analytically ! ! A47 A(7,11,10) 110.874 calculate D2E/DX2 analytically ! ! A48 A(7,11,13) 124.9648 calculate D2E/DX2 analytically ! ! A49 A(10,11,13) 124.1458 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -158.5819 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 158.5819 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 19.7952 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -65.7669 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,21) 178.9029 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) -141.6414 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,7) 132.7965 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,21) 17.4663 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -19.7952 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 65.7669 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -178.9029 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 141.6414 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) -132.7965 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,16) -17.4663 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 18.3671 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -93.8648 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 156.6221 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -68.6895 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,17) 179.0786 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,18) 69.5656 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 177.3551 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,17) 65.1232 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,18) -44.3899 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -53.0904 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) 61.9861 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,23) 162.664 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) 61.3975 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) 176.4739 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,23) -82.8481 calculate D2E/DX2 analytically ! ! D32 D(16,3,8,7) -176.0938 calculate D2E/DX2 analytically ! ! D33 D(16,3,8,9) -61.0173 calculate D2E/DX2 analytically ! ! D34 D(16,3,8,23) 39.6606 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,19) -101.2709 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 141.5076 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) 101.2709 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,19) 0.0 calculate D2E/DX2 analytically ! ! D40 D(17,4,5,20) -117.2215 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) -141.5076 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,19) 117.2215 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,20) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -18.3671 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) 68.6895 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,21) -177.3551 calculate D2E/DX2 analytically ! ! D47 D(19,5,6,1) 93.8648 calculate D2E/DX2 analytically ! ! D48 D(19,5,6,7) -179.0786 calculate D2E/DX2 analytically ! ! D49 D(19,5,6,21) -65.1232 calculate D2E/DX2 analytically ! ! D50 D(20,5,6,1) -156.6221 calculate D2E/DX2 analytically ! ! D51 D(20,5,6,7) -69.5656 calculate D2E/DX2 analytically ! ! D52 D(20,5,6,21) 44.3899 calculate D2E/DX2 analytically ! ! D53 D(1,6,7,8) 53.0904 calculate D2E/DX2 analytically ! ! D54 D(1,6,7,11) -61.9861 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,22) -162.664 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,8) -61.3975 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,11) -176.4739 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,22) 82.8481 calculate D2E/DX2 analytically ! ! D59 D(21,6,7,8) 176.0938 calculate D2E/DX2 analytically ! ! D60 D(21,6,7,11) 61.0173 calculate D2E/DX2 analytically ! ! D61 D(21,6,7,22) -39.6606 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,9) -120.526 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,23) 76.2926 calculate D2E/DX2 analytically ! ! D65 D(11,7,8,3) 120.526 calculate D2E/DX2 analytically ! ! D66 D(11,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D67 D(11,7,8,23) -163.1814 calculate D2E/DX2 analytically ! ! D68 D(22,7,8,3) -76.2926 calculate D2E/DX2 analytically ! ! D69 D(22,7,8,9) 163.1814 calculate D2E/DX2 analytically ! ! D70 D(22,7,8,23) 0.0 calculate D2E/DX2 analytically ! ! D71 D(6,7,11,10) 120.4406 calculate D2E/DX2 analytically ! ! D72 D(6,7,11,13) -60.9393 calculate D2E/DX2 analytically ! ! D73 D(8,7,11,10) 1.246 calculate D2E/DX2 analytically ! ! D74 D(8,7,11,13) 179.8661 calculate D2E/DX2 analytically ! ! D75 D(22,7,11,10) -169.15 calculate D2E/DX2 analytically ! ! D76 D(22,7,11,13) 9.4701 calculate D2E/DX2 analytically ! ! D77 D(3,8,9,10) -120.4406 calculate D2E/DX2 analytically ! ! D78 D(3,8,9,12) 60.9393 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,10) -1.246 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,12) -179.8661 calculate D2E/DX2 analytically ! ! D81 D(23,8,9,10) 169.15 calculate D2E/DX2 analytically ! ! D82 D(23,8,9,12) -9.4701 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,11) 2.1424 calculate D2E/DX2 analytically ! ! D84 D(12,9,10,11) -179.224 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,7) -2.1424 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,13) 179.224 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 1.449099 -1.007847 0.682686 2 6 0 1.449099 -1.007847 -0.682686 3 6 0 0.372591 -1.440016 -1.487480 4 6 0 -0.599169 -2.324982 -0.788995 5 6 0 -0.599169 -2.324982 0.788995 6 6 0 0.372591 -1.440016 1.487480 7 6 0 -0.751700 0.152024 0.760996 8 6 0 -0.751700 0.152024 -0.760996 9 6 0 -0.152231 1.483140 -1.112592 10 8 0 0.135831 2.189527 0.000000 11 6 0 -0.152231 1.483140 1.112592 12 8 0 0.028837 1.890896 -2.249639 13 8 0 0.028837 1.890896 2.249639 14 1 0 2.346920 -1.000715 1.291051 15 1 0 2.346920 -1.000715 -1.291051 16 1 0 0.448781 -1.428745 -2.574756 17 1 0 -0.064926 -3.212260 -1.151574 18 1 0 -1.623971 -2.393610 -1.173028 19 1 0 -0.064926 -3.212260 1.151574 20 1 0 -1.623971 -2.393610 1.173028 21 1 0 0.448781 -1.428745 2.574756 22 1 0 -1.146073 -0.300642 1.678544 23 1 0 -1.146073 -0.300642 -1.678544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365372 0.000000 3 C 2.460744 1.411855 0.000000 4 C 2.845363 2.437529 1.488410 0.000000 5 C 2.437529 2.845363 2.628654 1.577990 0.000000 6 C 1.411855 2.460744 2.974960 2.628654 1.488410 7 C 2.488966 2.876289 2.975612 2.925969 2.481856 8 C 2.876289 2.488966 2.080000 2.481856 2.925969 9 C 3.462990 2.992340 2.993463 3.847891 4.279904 10 O 3.523341 3.523341 3.929660 4.641500 4.641500 11 C 2.992340 3.462990 3.947234 4.279904 3.847891 12 O 4.361008 3.588203 3.434244 4.505719 5.234627 13 O 3.588203 4.361008 5.017888 5.234627 4.505719 14 H 1.084547 2.168357 3.436743 3.841838 3.268820 15 H 2.168357 1.084547 2.032129 3.268820 3.841838 16 H 3.433470 2.181220 1.090000 2.256187 3.635417 17 H 3.242872 2.715063 1.856099 1.097333 2.199656 18 H 3.848087 3.406543 2.234833 1.096545 2.214602 19 H 2.715063 3.242872 3.208875 2.199656 1.097333 20 H 3.406543 3.848087 3.460333 2.214602 1.096545 21 H 2.181220 3.433470 4.062966 3.635417 2.256187 22 H 2.868238 3.579171 3.691641 3.238179 2.277796 23 H 3.579171 2.868238 1.908145 2.277796 3.238179 6 7 8 9 10 6 C 0.000000 7 C 2.080000 0.000000 8 C 2.975612 1.521992 0.000000 9 C 3.947234 2.375198 1.501617 0.000000 10 O 3.929660 2.349094 2.349094 1.349008 0.000000 11 C 2.993463 1.501617 2.375198 2.225184 1.349008 12 O 5.017888 3.563263 2.418466 1.221445 2.271895 13 O 3.434244 2.418466 3.563263 3.391703 2.271895 14 H 2.032129 3.348316 3.891164 4.265302 4.090644 15 H 3.436743 3.891164 3.348316 3.528051 4.090644 16 H 4.062966 3.881652 2.688812 3.313339 4.451875 17 H 3.208875 3.930393 3.455809 4.696373 5.526818 18 H 3.460333 3.313844 2.722293 4.147152 5.047578 19 H 1.856099 3.455809 3.930393 5.213526 5.526818 20 H 2.234833 2.722293 3.313844 4.734900 5.047578 21 H 1.090000 2.688812 3.881652 4.736753 4.451875 22 H 1.908145 1.096508 2.512327 3.458329 3.265230 23 H 3.691641 2.512327 1.096508 2.118939 3.265230 11 12 13 14 15 11 C 0.000000 12 O 3.391703 0.000000 13 O 1.221445 4.499279 0.000000 14 H 3.528051 5.125565 3.828031 0.000000 15 H 4.265302 3.828031 5.125565 2.582103 0.000000 16 H 4.736753 3.361856 5.871215 4.327887 2.331103 17 H 5.213526 5.220799 6.133453 4.083424 3.275269 18 H 4.734900 4.716764 5.727428 4.876456 4.209758 19 H 4.696373 6.133453 5.220799 3.275269 4.083424 20 H 4.147152 5.727428 4.716764 4.209758 4.876456 21 H 3.313339 5.871215 3.361856 2.331103 4.327887 22 H 2.118939 4.649073 2.551354 3.583470 4.637844 23 H 3.458329 2.551354 4.649073 4.637844 3.583470 16 17 18 19 20 16 H 0.000000 17 H 2.338860 0.000000 18 H 2.681810 1.761041 0.000000 19 H 4.162974 2.303148 2.916262 0.000000 20 H 4.390119 2.916262 2.346056 1.761041 0.000000 21 H 5.149511 4.162974 4.390119 2.338860 2.681810 22 H 4.680463 4.201900 3.569365 3.150253 2.205550 23 H 2.149272 3.150253 2.205550 4.201900 3.569365 21 22 23 21 H 0.000000 22 H 2.149272 0.000000 23 H 4.680463 3.357087 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 -1.370398 0.970554 0.682686 2 6 0 -1.370398 0.970554 -0.682686 3 6 0 -0.284044 1.377342 -1.487480 4 6 0 0.708215 2.239261 -0.788995 5 6 0 0.708215 2.239261 0.788995 6 6 0 -0.284044 1.377342 1.487480 7 6 0 0.802579 -0.240642 0.760996 8 6 0 0.802579 -0.240642 -0.760996 9 6 0 0.172038 -1.557325 -1.112592 10 8 0 -0.132521 -2.256757 0.000000 11 6 0 0.172038 -1.557325 1.112592 12 8 0 -0.018548 -1.960720 -2.249639 13 8 0 -0.018548 -1.960720 2.249639 14 1 0 -2.268139 0.984492 1.291051 15 1 0 -2.268139 0.984492 -1.291051 16 1 0 -0.360478 1.367862 -2.574756 17 1 0 0.194940 3.138831 -1.151574 18 1 0 1.734345 2.283822 -1.173028 19 1 0 0.194940 3.138831 1.151574 20 1 0 1.734345 2.283822 1.173028 21 1 0 -0.360478 1.367862 2.574756 22 1 0 1.207465 0.202645 1.678544 23 1 0 1.207465 0.202645 -1.678544 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394482 0.8675902 0.6317841 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 468.5629619548 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= 28 Cut=1.00D-07 Err=1.22D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.878357201184E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 1.0019 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=1.31D-02 Max=1.12D-01 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.83D-03 Max=4.33D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=6.94D-04 Max=1.04D-02 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.50D-04 Max=2.50D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=3.24D-05 Max=5.41D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=7.22D-06 Max=7.93D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=1.65D-06 Max=2.28D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 36 RMS=4.00D-07 Max=5.10D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 32 RMS=1.05D-07 Max=1.73D-06 NDo= 39 LinEq1: Iter= 9 NonCon= 6 RMS=2.81D-08 Max=5.25D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=4.80D-09 Max=3.78D-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 -- -1.57319 -1.47809 -1.44180 -1.38310 -1.22757 Alpha occ. eigenvalues -- -1.18195 -1.18034 -0.97790 -0.90624 -0.88009 Alpha occ. eigenvalues -- -0.86602 -0.78177 -0.68131 -0.66973 -0.65957 Alpha occ. eigenvalues -- -0.65222 -0.62936 -0.59704 -0.58387 -0.57460 Alpha occ. eigenvalues -- -0.55240 -0.54860 -0.54083 -0.52933 -0.50982 Alpha occ. eigenvalues -- -0.47948 -0.47619 -0.45956 -0.44524 -0.44478 Alpha occ. eigenvalues -- -0.41453 -0.41364 -0.34400 -0.33259 Alpha virt. eigenvalues -- -0.03085 -0.02459 0.03433 0.06554 0.06625 Alpha virt. eigenvalues -- 0.06806 0.09307 0.09731 0.10208 0.10907 Alpha virt. eigenvalues -- 0.11685 0.11968 0.12506 0.12715 0.13184 Alpha virt. eigenvalues -- 0.14834 0.14933 0.15119 0.15511 0.15559 Alpha virt. eigenvalues -- 0.16074 0.16611 0.17752 0.18490 0.19397 Alpha virt. eigenvalues -- 0.21824 0.22910 0.23629 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167271 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167271 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.072947 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141757 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141757 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.072947 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.235476 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.235476 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.671111 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.216227 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.671111 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.284475 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.284475 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.862593 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862593 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.843928 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.922277 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890147 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.922277 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.890147 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.843928 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.799905 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.799905 Mulliken charges: 1 1 C -0.167271 2 C -0.167271 3 C -0.072947 4 C -0.141757 5 C -0.141757 6 C -0.072947 7 C -0.235476 8 C -0.235476 9 C 0.328889 10 O -0.216227 11 C 0.328889 12 O -0.284475 13 O -0.284475 14 H 0.137407 15 H 0.137407 16 H 0.156072 17 H 0.077723 18 H 0.109853 19 H 0.077723 20 H 0.109853 21 H 0.156072 22 H 0.200095 23 H 0.200095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029864 2 C -0.029864 3 C 0.083126 4 C 0.045819 5 C 0.045819 6 C 0.083126 7 C -0.035381 8 C -0.035381 9 C 0.328889 10 O -0.216227 11 C 0.328889 12 O -0.284475 13 O -0.284475 APT charges: 1 1 C -0.167271 2 C -0.167271 3 C -0.072947 4 C -0.141757 5 C -0.141757 6 C -0.072947 7 C -0.235476 8 C -0.235476 9 C 0.328889 10 O -0.216227 11 C 0.328889 12 O -0.284475 13 O -0.284475 14 H 0.137407 15 H 0.137407 16 H 0.156072 17 H 0.077723 18 H 0.109853 19 H 0.077723 20 H 0.109853 21 H 0.156072 22 H 0.200095 23 H 0.200095 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029864 2 C -0.029864 3 C 0.083126 4 C 0.045819 5 C 0.045819 6 C 0.083126 7 C -0.035381 8 C -0.035381 9 C 0.328889 10 O -0.216227 11 C 0.328889 12 O -0.284475 13 O -0.284475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0027 Y= 6.6537 Z= 0.0000 Tot= 6.7288 N-N= 4.685629619548D+02 E-N=-8.389744032662D+02 KE=-4.714233643767D+01 Symmetry A' KE=-2.838777091300D+01 Symmetry A" KE=-1.875456552467D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.746 -6.718 70.024 0.000 0.000 134.223 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 0.006280647 -0.034240981 0.036208592 2 6 0.006280647 -0.034240981 -0.036208592 3 6 0.000515311 0.030091846 0.056505965 4 6 0.017470643 -0.019675129 0.030420062 5 6 0.017470643 -0.019675129 -0.030420062 6 6 0.000515311 0.030091846 -0.056505965 7 6 0.001062739 0.021542048 -0.082784123 8 6 0.001062739 0.021542048 0.082784123 9 6 -0.021399410 -0.055011437 -0.038989257 10 8 0.034653051 0.082027467 0.000000000 11 6 -0.021399410 -0.055011437 0.038989257 12 8 0.008629504 0.020302745 0.001099390 13 8 0.008629504 0.020302745 -0.001099390 14 1 0.020828757 0.020291531 -0.001726953 15 1 0.020828757 0.020291531 0.001726953 16 1 -0.003621738 0.001080264 -0.005226006 17 1 -0.001505139 -0.039888514 0.004252398 18 1 -0.011228445 0.009305452 -0.003259653 19 1 -0.001505139 -0.039888514 -0.004252398 20 1 -0.011228445 0.009305452 0.003259653 21 1 -0.003621738 0.001080264 0.005226006 22 1 -0.034359394 0.005188441 -0.014360935 23 1 -0.034359394 0.005188441 0.014360935 ------------------------------------------------------------------- Cartesian Forces: Max 0.082784123 RMS 0.029069283 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074739737 RMS 0.015135199 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 --- -0.09094 -0.00330 0.00096 0.00644 0.00920 Eigenvalues --- 0.01094 0.01166 0.01244 0.01297 0.01427 Eigenvalues --- 0.01942 0.02266 0.02355 0.02637 0.02716 Eigenvalues --- 0.03019 0.03157 0.03842 0.03975 0.04102 Eigenvalues --- 0.04302 0.04560 0.04662 0.04992 0.06401 Eigenvalues --- 0.07217 0.08293 0.09049 0.09214 0.09911 Eigenvalues --- 0.11101 0.11476 0.11702 0.13897 0.14425 Eigenvalues --- 0.14495 0.16092 0.16776 0.17360 0.18159 Eigenvalues --- 0.25761 0.30636 0.32490 0.33925 0.34430 Eigenvalues --- 0.35328 0.35649 0.36399 0.37223 0.37438 Eigenvalues --- 0.37637 0.38387 0.38516 0.42806 0.43689 Eigenvalues --- 0.43850 0.52680 0.53014 0.53831 0.62458 Eigenvalues --- 0.71198 1.17706 1.18437 Eigenvectors required to have negative eigenvalues: R15 R7 R17 D64 D68 1 0.49889 0.49889 -0.26222 -0.16315 0.16315 D5 D11 D44 D17 R4 1 -0.15674 0.15674 0.14716 -0.14716 -0.13740 RFO step: Lambda0=1.044595731D-02 Lambda=-1.22253649D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.04377602 RMS(Int)= 0.00317729 Iteration 2 RMS(Cart)= 0.00201990 RMS(Int)= 0.00158981 Iteration 3 RMS(Cart)= 0.00001843 RMS(Int)= 0.00158969 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00158969 ClnCor: largest displacement from symmetrization is 2.19D-01 for atom 23. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58018 0.00082 0.00000 -0.00090 -0.00036 2.57982 R2 2.66802 -0.00279 0.00000 0.00067 0.00048 2.66850 R3 2.04950 0.01641 0.00000 0.01322 0.01322 2.06272 R4 2.66802 -0.00279 0.00000 0.01026 0.01103 2.67905 R5 2.04950 0.01641 0.00000 0.01184 0.01184 2.06133 R6 2.81269 0.01632 0.00000 0.01164 0.01218 2.82487 R7 3.93063 0.04246 0.00000 -0.10776 -0.10890 3.82173 R8 2.05980 0.00497 0.00000 0.00667 0.00667 2.06647 R9 2.98197 -0.05372 0.00000 -0.06339 -0.06201 2.91996 R10 2.07366 0.03012 0.00000 0.02530 0.02530 2.09896 R11 2.07217 0.01105 0.00000 0.01347 0.01347 2.08564 R12 2.81269 0.01632 0.00000 -0.00056 0.00012 2.81281 R13 2.07366 0.03012 0.00000 0.02876 0.02876 2.10242 R14 2.07217 0.01105 0.00000 0.01346 0.01346 2.08563 R15 3.93063 0.04246 0.00000 0.07484 0.07466 4.00529 R16 2.05980 0.00497 0.00000 0.00652 0.00652 2.06632 R17 2.87615 -0.07474 0.00000 -0.08494 -0.08647 2.78968 R18 2.83765 0.01156 0.00000 -0.00170 -0.00196 2.83568 R19 2.07210 -0.00180 0.00000 -0.00349 -0.00349 2.06861 R20 2.83765 0.01156 0.00000 0.00355 0.00405 2.84169 R21 2.07210 -0.00180 0.00000 0.00434 0.00434 2.07644 R22 2.54926 0.04181 0.00000 0.03172 0.03164 2.58090 R23 2.30820 0.00703 0.00000 -0.00021 -0.00021 2.30799 R24 2.54926 0.04181 0.00000 0.03637 0.03575 2.58501 R25 2.30820 0.00703 0.00000 0.00065 0.00065 2.30884 A1 2.17733 -0.01643 0.00000 -0.02898 -0.02912 2.14821 A2 2.16632 -0.00715 0.00000 -0.00772 -0.00805 2.15827 A3 1.88964 0.02625 0.00000 0.04738 0.04730 1.93693 A4 2.17733 -0.01643 0.00000 -0.03454 -0.03375 2.14358 A5 2.16632 -0.00715 0.00000 -0.00094 -0.00194 2.16438 A6 1.88964 0.02625 0.00000 0.04980 0.04912 1.93875 A7 1.99578 0.01988 0.00000 0.02252 0.01919 2.01497 A8 1.54955 0.00380 0.00000 0.05167 0.05093 1.60048 A9 2.10847 -0.00796 0.00000 -0.01689 -0.01691 2.09156 A10 1.50904 0.01762 0.00000 0.06043 0.05961 1.56865 A11 2.11752 -0.01439 0.00000 -0.02925 -0.02829 2.08923 A12 1.95872 -0.00890 0.00000 -0.03762 -0.03702 1.92169 A13 2.05927 -0.00724 0.00000 -0.01726 -0.01801 2.04126 A14 1.57863 0.02390 0.00000 0.05968 0.05967 1.63831 A15 2.07491 -0.00522 0.00000 -0.02737 -0.02722 2.04768 A16 1.90754 -0.00768 0.00000 -0.00203 -0.00151 1.90603 A17 1.92860 0.00270 0.00000 0.00693 0.00575 1.93435 A18 1.86364 -0.00302 0.00000 -0.00603 -0.00553 1.85811 A19 2.05927 -0.00724 0.00000 -0.01323 -0.01330 2.04598 A20 1.90754 -0.00768 0.00000 -0.00902 -0.00922 1.89832 A21 1.92860 0.00270 0.00000 0.01049 0.01026 1.93886 A22 1.57863 0.02390 0.00000 0.04997 0.05058 1.62921 A23 2.07491 -0.00522 0.00000 -0.02151 -0.02204 2.05287 A24 1.86364 -0.00302 0.00000 -0.00881 -0.00854 1.85510 A25 1.99578 0.01988 0.00000 0.03440 0.03345 2.02923 A26 1.54955 0.00380 0.00000 0.00266 0.00294 1.55249 A27 2.10847 -0.00796 0.00000 -0.01284 -0.01259 2.09588 A28 1.50904 0.01762 0.00000 0.02519 0.02448 1.53352 A29 2.11752 -0.01439 0.00000 -0.02392 -0.02321 2.09432 A30 1.95872 -0.00890 0.00000 -0.01181 -0.01209 1.94662 A31 1.92759 -0.00397 0.00000 -0.01295 -0.01506 1.91253 A32 1.96160 -0.01241 0.00000 -0.02290 -0.02301 1.93859 A33 1.14413 0.01088 0.00000 0.00141 0.00201 1.14614 A34 1.80714 0.01558 0.00000 0.01605 0.01708 1.82422 A35 2.56219 -0.01629 0.00000 -0.01953 -0.02035 2.54184 A36 1.88978 -0.00080 0.00000 0.00948 0.00927 1.89906 A37 1.92759 -0.00397 0.00000 0.00277 0.00490 1.93249 A38 1.96160 -0.01241 0.00000 -0.04447 -0.04437 1.91723 A39 1.14413 0.01088 0.00000 0.09890 0.10740 1.25153 A40 1.80714 0.01558 0.00000 0.01979 0.01858 1.82572 A41 2.56219 -0.01629 0.00000 -0.07632 -0.08251 2.47968 A42 1.88978 -0.00080 0.00000 0.02998 0.02893 1.91871 A43 1.93512 0.00259 0.00000 -0.00507 -0.00433 1.93079 A44 2.18105 0.02290 0.00000 0.04032 0.03997 2.22102 A45 2.16675 -0.02550 0.00000 -0.03528 -0.03570 2.13106 A46 1.93951 -0.03628 0.00000 -0.02899 -0.02929 1.91022 A47 1.93512 0.00259 0.00000 -0.00148 -0.00182 1.93329 A48 2.18105 0.02290 0.00000 0.04355 0.04372 2.22477 A49 2.16675 -0.02550 0.00000 -0.04212 -0.04193 2.12482 D1 0.00000 0.00000 0.00000 0.02235 0.02245 0.02245 D2 -2.76778 -0.01487 0.00000 -0.03946 -0.03867 -2.80645 D3 2.76778 0.01487 0.00000 0.07046 0.06977 2.83754 D4 0.00000 0.00000 0.00000 0.00865 0.00865 0.00865 D5 0.34549 0.01311 0.00000 0.03580 0.03532 0.38081 D6 -1.14785 -0.00686 0.00000 0.00885 0.00849 -1.13936 D7 3.12244 0.00335 0.00000 0.02454 0.02413 -3.13661 D8 -2.47211 0.00491 0.00000 0.00162 0.00128 -2.47083 D9 2.31774 -0.01506 0.00000 -0.02533 -0.02555 2.29219 D10 0.30484 -0.00485 0.00000 -0.00964 -0.00992 0.29493 D11 -0.34549 -0.01311 0.00000 -0.08957 -0.08947 -0.43496 D12 1.14785 0.00686 0.00000 -0.00088 -0.00026 1.14758 D13 -3.12244 -0.00335 0.00000 -0.01655 -0.01609 -3.13853 D14 2.47211 -0.00491 0.00000 -0.04238 -0.04230 2.42981 D15 -2.31774 0.01506 0.00000 0.04631 0.04691 -2.27083 D16 -0.30484 0.00485 0.00000 0.03064 0.03108 -0.27376 D17 0.32057 0.01460 0.00000 0.10192 0.10231 0.42288 D18 -1.63825 0.01130 0.00000 0.07371 0.07410 -1.56415 D19 2.73357 0.00182 0.00000 0.05119 0.05214 2.78572 D20 -1.19886 0.00407 0.00000 0.01938 0.01909 -1.17977 D21 3.12551 0.00077 0.00000 -0.00884 -0.00913 3.11638 D22 1.21415 -0.00871 0.00000 -0.03136 -0.03108 1.18307 D23 3.09543 0.00631 0.00000 0.03142 0.03165 3.12707 D24 1.13661 0.00302 0.00000 0.00320 0.00343 1.14004 D25 -0.77475 -0.00646 0.00000 -0.01932 -0.01852 -0.79327 D26 -0.92660 -0.01731 0.00000 -0.00170 -0.00123 -0.92783 D27 1.08186 -0.00800 0.00000 -0.00232 -0.00190 1.07996 D28 2.83902 -0.00052 0.00000 0.08220 0.07728 2.91630 D29 1.07159 0.00143 0.00000 0.01376 0.01569 1.08728 D30 3.08005 0.01074 0.00000 0.01315 0.01502 3.09507 D31 -1.44597 0.01822 0.00000 0.09767 0.09420 -1.35178 D32 -3.07342 -0.00817 0.00000 0.00155 0.00324 -3.07017 D33 -1.06495 0.00114 0.00000 0.00094 0.00257 -1.06238 D34 0.69221 0.00863 0.00000 0.08546 0.08175 0.77396 D35 0.00000 0.00000 0.00000 -0.04865 -0.04792 -0.04792 D36 -1.76751 -0.02119 0.00000 -0.09815 -0.09784 -1.86536 D37 2.46977 -0.01448 0.00000 -0.08814 -0.08785 2.38192 D38 1.76751 0.02119 0.00000 0.01513 0.01561 1.78313 D39 0.00000 0.00000 0.00000 -0.03436 -0.03431 -0.03431 D40 -2.04590 0.00671 0.00000 -0.02436 -0.02432 -2.07022 D41 -2.46977 0.01448 0.00000 0.01062 0.01133 -2.45844 D42 2.04590 -0.00671 0.00000 -0.03887 -0.03859 2.00731 D43 0.00000 0.00000 0.00000 -0.02887 -0.02860 -0.02860 D44 -0.32057 -0.01460 0.00000 -0.02297 -0.02296 -0.34353 D45 1.19886 -0.00407 0.00000 -0.01149 -0.01044 1.18842 D46 -3.09543 -0.00631 0.00000 -0.01429 -0.01422 -3.10965 D47 1.63825 -0.01130 0.00000 -0.00753 -0.00765 1.63060 D48 -3.12551 -0.00077 0.00000 0.00396 0.00488 -3.12064 D49 -1.13661 -0.00302 0.00000 0.00116 0.00110 -1.13552 D50 -2.73357 -0.00182 0.00000 0.00725 0.00691 -2.72666 D51 -1.21415 0.00871 0.00000 0.01874 0.01943 -1.19471 D52 0.77475 0.00646 0.00000 0.01594 0.01566 0.79041 D53 0.92660 0.01731 0.00000 0.04609 0.04589 0.97250 D54 -1.08186 0.00800 0.00000 0.04819 0.04765 -1.03421 D55 -2.83902 0.00052 0.00000 0.02802 0.02761 -2.81142 D56 -1.07159 -0.00143 0.00000 0.01308 0.01366 -1.05793 D57 -3.08005 -0.01074 0.00000 0.01518 0.01542 -3.06463 D58 1.44597 -0.01822 0.00000 -0.00499 -0.00462 1.44135 D59 3.07342 0.00817 0.00000 0.03030 0.03056 3.10398 D60 1.06495 -0.00114 0.00000 0.03240 0.03232 1.09727 D61 -0.69221 -0.00863 0.00000 0.01223 0.01228 -0.67993 D62 0.00000 0.00000 0.00000 -0.02533 -0.02512 -0.02512 D63 -2.10358 0.00765 0.00000 0.01430 0.01411 -2.08946 D64 1.33156 0.01381 0.00000 0.15859 0.15364 1.48520 D65 2.10358 -0.00765 0.00000 -0.04955 -0.05001 2.05356 D66 0.00000 0.00000 0.00000 -0.00992 -0.01078 -0.01078 D67 -2.84805 0.00616 0.00000 0.13437 0.12875 -2.71930 D68 -1.33156 -0.01381 0.00000 -0.00850 -0.00698 -1.33853 D69 2.84805 -0.00616 0.00000 0.03113 0.03226 2.88031 D70 0.00000 0.00000 0.00000 0.17542 0.17178 0.17178 D71 2.10208 -0.00215 0.00000 -0.01255 -0.01434 2.08774 D72 -1.06359 -0.00299 0.00000 -0.01548 -0.01638 -1.07997 D73 0.02175 -0.00058 0.00000 0.00476 0.00502 0.02676 D74 3.13926 -0.00142 0.00000 0.00184 0.00298 -3.14095 D75 -2.95222 0.00704 0.00000 -0.01263 -0.01425 -2.96647 D76 0.16528 0.00620 0.00000 -0.01556 -0.01628 0.14900 D77 -2.10208 0.00215 0.00000 0.01990 0.01952 -2.08257 D78 1.06359 0.00299 0.00000 0.02146 0.02251 1.08610 D79 -0.02175 0.00058 0.00000 0.01271 0.01388 -0.00787 D80 -3.13926 0.00142 0.00000 0.01427 0.01687 -3.12239 D81 2.95222 -0.00704 0.00000 -0.08947 -0.09644 2.85579 D82 -0.16528 -0.00620 0.00000 -0.08791 -0.09345 -0.25873 D83 0.03739 -0.00212 0.00000 -0.01136 -0.01208 0.02531 D84 -3.12805 -0.00216 0.00000 -0.01167 -0.01367 3.14146 D85 -0.03739 0.00212 0.00000 0.00421 0.00465 -0.03274 D86 3.12805 0.00216 0.00000 0.00570 0.00518 3.13323 Item Value Threshold Converged? Maximum Force 0.074740 0.000450 NO RMS Force 0.015135 0.000300 NO Maximum Displacement 0.261313 0.001800 NO RMS Displacement 0.044009 0.001200 NO Predicted change in Energy=-4.916715D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462186 -1.010015 0.705936 2 6 0 1.463860 -0.985051 -0.659014 3 6 0 0.348460 -1.387156 -1.436221 4 6 0 -0.581111 -2.352744 -0.774304 5 6 0 -0.594279 -2.365276 0.770765 6 6 0 0.362185 -1.462156 1.467263 7 6 0 -0.768862 0.172579 0.731949 8 6 0 -0.765154 0.152612 -0.744146 9 6 0 -0.132665 1.458359 -1.139460 10 8 0 0.197407 2.187569 -0.032850 11 6 0 -0.125294 1.479415 1.092143 12 8 0 0.057484 1.874940 -2.271698 13 8 0 0.083814 1.921276 2.211875 14 1 0 2.368714 -0.973111 1.312820 15 1 0 2.367943 -0.933968 -1.267202 16 1 0 0.404089 -1.350044 -2.527705 17 1 0 -0.034748 -3.247021 -1.142345 18 1 0 -1.606469 -2.425365 -1.176122 19 1 0 -0.082972 -3.287474 1.125575 20 1 0 -1.626331 -2.414769 1.158707 21 1 0 0.412223 -1.456577 2.559552 22 1 0 -1.173977 -0.283655 1.640805 23 1 0 -1.284354 -0.288355 -1.606322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365179 0.000000 3 C 2.443656 1.417693 0.000000 4 C 2.858163 2.462881 1.494857 0.000000 5 C 2.463733 2.860983 2.591575 1.545177 0.000000 6 C 1.412109 2.441797 2.904485 2.589900 1.488475 7 C 2.525228 2.874010 2.895193 2.946406 2.544149 8 C 2.900945 2.504002 2.022372 2.512288 2.943453 9 C 3.470145 2.958035 2.901121 3.854731 4.299097 10 O 3.517103 3.472968 3.843296 4.665864 4.690518 11 C 2.977668 3.415488 3.851531 4.286821 3.886499 12 O 4.377494 3.571861 3.379935 4.530266 5.259354 13 O 3.572145 4.311991 4.931973 5.256105 4.572869 14 H 1.091542 2.169570 3.436580 3.867938 3.318324 15 H 2.172430 1.090811 2.076597 3.309501 3.869976 16 H 3.419301 2.179068 1.093531 2.247318 3.592678 17 H 3.265142 2.756074 1.921538 1.110720 2.179574 18 H 3.868074 3.430572 2.228739 1.103671 2.195110 19 H 2.783959 3.298272 3.218717 2.175179 1.112552 20 H 3.423050 3.859726 3.418982 2.198377 1.103667 21 H 2.176633 3.418691 3.996884 3.592273 2.244669 22 H 2.889797 3.569216 3.606052 3.235023 2.329413 23 H 3.662077 2.989223 1.975444 2.334204 3.231153 6 7 8 9 10 6 C 0.000000 7 C 2.119508 0.000000 8 C 2.961199 1.476235 0.000000 9 C 3.945794 2.357996 1.503759 0.000000 10 O 3.949429 2.361943 2.360829 1.365752 0.000000 11 C 3.005194 1.500579 2.354099 2.231715 1.367929 12 O 5.020845 3.550038 2.444701 1.221335 2.264896 13 O 3.475564 2.444417 3.547813 3.390074 2.263317 14 H 2.071033 3.390339 3.914012 4.264109 4.063903 15 H 3.432106 3.880798 3.357162 3.463031 3.997355 16 H 3.996760 3.784116 2.608867 3.178436 4.333789 17 H 3.186433 3.968069 3.499938 4.706400 5.551545 18 H 3.433781 3.330411 2.745975 4.154125 5.083326 19 H 1.909633 3.549275 3.974345 5.258876 5.603272 20 H 2.226404 2.758940 3.309671 4.744864 5.091890 21 H 1.093449 2.718317 3.858773 4.740933 4.477332 22 H 1.943907 1.094663 2.458751 3.442211 3.284625 23 H 3.679106 2.438381 1.098802 2.143678 3.286582 11 12 13 14 15 11 C 0.000000 12 O 3.391943 0.000000 13 O 1.221788 4.483889 0.000000 14 H 3.504805 5.128543 3.795595 0.000000 15 H 4.196089 3.773221 5.047141 2.580319 0.000000 16 H 4.624866 3.253644 5.767818 4.330296 2.370382 17 H 5.228799 5.245801 6.162479 4.120089 3.337473 18 H 4.752495 4.739373 5.764448 4.909781 4.245999 19 H 4.767194 6.181562 5.323433 3.376700 4.155882 20 H 4.173993 5.744956 4.778603 4.250002 4.902248 21 H 3.325998 5.879271 3.411542 2.369797 4.329204 22 H 2.123483 4.635052 2.601899 3.624028 4.628672 23 H 3.427848 2.631178 4.618763 4.726011 3.724391 16 17 18 19 20 16 H 0.000000 17 H 2.389628 0.000000 18 H 2.650553 1.773856 0.000000 19 H 4.163810 2.268794 2.891726 0.000000 20 H 4.341183 2.919010 2.334937 1.773321 0.000000 21 H 5.088379 4.136366 4.355333 2.377749 2.652585 22 H 4.583006 4.222003 3.564975 3.237079 2.231298 23 H 2.197037 3.245073 2.203553 4.230992 3.504849 21 22 23 21 H 0.000000 22 H 2.176206 0.000000 23 H 4.647324 3.249005 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O1),X(C10H10O2)] New FWG=C01 [X(C10H10O3)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968194 -0.703428 1.378311 2 6 0 0.907265 0.660269 1.396606 3 6 0 1.280862 1.461025 0.287973 4 6 0 2.256986 0.835960 -0.655994 5 6 0 2.310156 -0.707972 -0.687869 6 6 0 1.432481 -1.439418 0.266192 7 6 0 -0.229009 -0.734219 -0.844870 8 6 0 -0.247940 0.741740 -0.823505 9 6 0 -1.559162 1.094845 -0.177514 10 8 0 -2.256597 -0.034504 0.144099 11 6 0 -1.521322 -1.136465 -0.196903 12 8 0 -2.004099 2.213332 0.029071 13 8 0 -1.932022 -2.269895 0.001665 14 1 0 0.953698 -1.321795 2.277686 15 1 0 0.846542 1.256117 2.308278 16 1 0 1.215379 2.550409 0.357003 17 1 0 3.145080 1.221012 -0.111271 18 1 0 2.311754 1.251703 -1.676899 19 1 0 3.244971 -1.044313 -0.187101 20 1 0 2.362580 -1.082189 -1.724833 21 1 0 1.456055 -2.531989 0.303096 22 1 0 0.248160 -1.625817 -1.263976 23 1 0 0.166469 1.621379 -1.335233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2519822 0.8613272 0.6343046 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5223296520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= -0.504798 0.500357 0.505546 -0.489127 Ang= 240.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.388563216101E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006856754 -0.033079845 0.030013284 2 6 0.006299906 -0.032112906 -0.032143138 3 6 -0.002063897 0.027013813 0.048928470 4 6 0.019456763 -0.016539388 0.012192350 5 6 0.018775868 -0.019124028 -0.013163853 6 6 0.000512057 0.027697634 -0.044861866 7 6 0.006887370 0.015928086 -0.047072620 8 6 0.002450610 0.009563075 0.044643539 9 6 -0.015735643 -0.035749161 -0.026012396 10 8 0.023909976 0.050833075 -0.000950199 11 6 -0.015194548 -0.035586266 0.027126004 12 8 0.006611753 0.013701720 0.002030553 13 8 0.006401213 0.013654399 -0.002444529 14 1 0.012718795 0.018327097 -0.002124527 15 1 0.012994052 0.018038862 0.002840007 16 1 -0.003349507 0.001333664 -0.003544050 17 1 -0.003230877 -0.027005125 0.003570602 18 1 -0.007407892 0.008135568 -0.002658135 19 1 -0.004434976 -0.026898352 -0.004026846 20 1 -0.007256170 0.008697286 0.002640067 21 1 -0.003716641 0.001570915 0.003522396 22 1 -0.032334262 0.004278842 -0.013435572 23 1 -0.029150703 0.007321034 0.014930459 ------------------------------------------------------------------- Cartesian Forces: Max 0.050833075 RMS 0.020718783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049123976 RMS 0.010665479 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 --- -0.09325 -0.00419 0.00096 0.00644 0.00921 Eigenvalues --- 0.01093 0.01166 0.01241 0.01388 0.01428 Eigenvalues --- 0.01939 0.02265 0.02360 0.02635 0.02704 Eigenvalues --- 0.03015 0.03162 0.03838 0.03972 0.04103 Eigenvalues --- 0.04297 0.04557 0.04651 0.05002 0.06515 Eigenvalues --- 0.07216 0.08296 0.09041 0.09212 0.09920 Eigenvalues --- 0.11090 0.11487 0.11627 0.13862 0.14419 Eigenvalues --- 0.14640 0.16072 0.16791 0.17348 0.18145 Eigenvalues --- 0.25896 0.30778 0.32490 0.33937 0.34423 Eigenvalues --- 0.35327 0.35647 0.36398 0.37222 0.37438 Eigenvalues --- 0.37635 0.38381 0.38514 0.42801 0.43665 Eigenvalues --- 0.43833 0.52674 0.52988 0.53804 0.62443 Eigenvalues --- 0.71174 1.17706 1.18435 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D64 D11 1 0.50922 0.48552 -0.26173 -0.16251 0.15821 D68 D5 D17 D44 R4 1 0.15524 -0.15401 -0.15097 0.14522 -0.13959 RFO step: Lambda0=2.364981605D-03 Lambda=-8.25851156D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.04493581 RMS(Int)= 0.00355577 Iteration 2 RMS(Cart)= 0.00223836 RMS(Int)= 0.00182391 Iteration 3 RMS(Cart)= 0.00002422 RMS(Int)= 0.00182375 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00182375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57982 0.00353 0.00000 0.01341 0.01383 2.59364 R2 2.66850 -0.00278 0.00000 -0.00321 -0.00247 2.66603 R3 2.06272 0.01000 0.00000 0.00726 0.00726 2.06997 R4 2.67905 -0.00276 0.00000 -0.01344 -0.01373 2.66532 R5 2.06133 0.01003 0.00000 0.00877 0.00877 2.07010 R6 2.82487 0.00936 0.00000 -0.00602 -0.00520 2.81967 R7 3.82173 0.02855 0.00000 0.12222 0.12222 3.94395 R8 2.06647 0.00341 0.00000 0.00499 0.00499 2.07146 R9 2.91996 -0.03202 0.00000 -0.04052 -0.03916 2.88080 R10 2.09896 0.01897 0.00000 0.02000 0.02000 2.11896 R11 2.08564 0.00731 0.00000 0.01092 0.01092 2.09655 R12 2.81281 0.00956 0.00000 0.00740 0.00778 2.82059 R13 2.10242 0.01897 0.00000 0.01641 0.01641 2.11883 R14 2.08563 0.00732 0.00000 0.01089 0.01089 2.09652 R15 4.00529 0.03008 0.00000 -0.06742 -0.06863 3.93666 R16 2.06632 0.00336 0.00000 0.00514 0.00514 2.07146 R17 2.78968 -0.04912 0.00000 -0.09174 -0.09305 2.69663 R18 2.83568 0.00683 0.00000 0.00400 0.00450 2.84018 R19 2.06861 -0.00097 0.00000 0.00242 0.00242 2.07103 R20 2.84169 0.00722 0.00000 -0.00157 -0.00182 2.83987 R21 2.07644 -0.00088 0.00000 -0.00579 -0.00579 2.07065 R22 2.58090 0.02699 0.00000 0.02861 0.02798 2.60887 R23 2.30799 0.00382 0.00000 -0.00072 -0.00072 2.30727 R24 2.58501 0.02722 0.00000 0.02405 0.02394 2.60895 R25 2.30884 0.00379 0.00000 -0.00165 -0.00165 2.30719 A1 2.14821 -0.01144 0.00000 -0.02772 -0.02698 2.12123 A2 2.15827 -0.00563 0.00000 -0.00721 -0.00842 2.14985 A3 1.93693 0.01947 0.00000 0.05030 0.04939 1.98632 A4 2.14358 -0.01141 0.00000 -0.02207 -0.02222 2.12136 A5 2.16438 -0.00581 0.00000 -0.01443 -0.01493 2.14945 A6 1.93875 0.01954 0.00000 0.04786 0.04764 1.98639 A7 2.01497 0.01290 0.00000 0.02940 0.02869 2.04366 A8 1.60048 0.00350 0.00000 -0.00426 -0.00366 1.59682 A9 2.09156 -0.00516 0.00000 -0.00322 -0.00315 2.08841 A10 1.56865 0.01261 0.00000 0.01211 0.01148 1.58013 A11 2.08923 -0.01015 0.00000 -0.01960 -0.01910 2.07013 A12 1.92169 -0.00734 0.00000 -0.01644 -0.01679 1.90491 A13 2.04126 -0.00539 0.00000 -0.01113 -0.01093 2.03033 A14 1.63831 0.01836 0.00000 0.04861 0.04911 1.68742 A15 2.04768 -0.00540 0.00000 -0.02398 -0.02455 2.02313 A16 1.90603 -0.00501 0.00000 -0.00921 -0.00950 1.89654 A17 1.93435 0.00209 0.00000 0.00968 0.00933 1.94368 A18 1.85811 -0.00219 0.00000 -0.00739 -0.00705 1.85106 A19 2.04598 -0.00552 0.00000 -0.01487 -0.01560 2.03037 A20 1.89832 -0.00515 0.00000 -0.00196 -0.00155 1.89676 A21 1.93886 0.00245 0.00000 0.00570 0.00454 1.94340 A22 1.62921 0.01872 0.00000 0.05830 0.05829 1.68750 A23 2.05287 -0.00552 0.00000 -0.02996 -0.02979 2.02308 A24 1.85510 -0.00233 0.00000 -0.00447 -0.00394 1.85116 A25 2.02923 0.01338 0.00000 0.01590 0.01341 2.04264 A26 1.55249 0.00363 0.00000 0.04743 0.04684 1.59933 A27 2.09588 -0.00512 0.00000 -0.00797 -0.00789 2.08799 A28 1.53352 0.01247 0.00000 0.04939 0.04865 1.58216 A29 2.09432 -0.01015 0.00000 -0.02581 -0.02474 2.06958 A30 1.94662 -0.00743 0.00000 -0.04219 -0.04167 1.90496 A31 1.91253 -0.00381 0.00000 0.00275 0.00525 1.91778 A32 1.93859 -0.00947 0.00000 -0.05163 -0.05164 1.88695 A33 1.14614 0.01024 0.00000 0.10641 0.11641 1.26256 A34 1.82422 0.01083 0.00000 0.02075 0.01955 1.84377 A35 2.54184 -0.01365 0.00000 -0.08651 -0.09361 2.44823 A36 1.89906 0.00164 0.00000 0.04224 0.04179 1.94084 A37 1.93249 -0.00213 0.00000 -0.01078 -0.01309 1.91940 A38 1.91723 -0.00948 0.00000 -0.03103 -0.03113 1.88610 A39 1.25153 0.01170 0.00000 0.00751 0.00818 1.25970 A40 1.82572 0.01014 0.00000 0.01692 0.01799 1.84371 A41 2.47968 -0.01426 0.00000 -0.03040 -0.03119 2.44849 A42 1.91871 0.00154 0.00000 0.02248 0.02264 1.94136 A43 1.93079 0.00053 0.00000 -0.00641 -0.00674 1.92405 A44 2.22102 0.01692 0.00000 0.04046 0.04063 2.26165 A45 2.13106 -0.01746 0.00000 -0.03409 -0.03390 2.09715 A46 1.91022 -0.02160 0.00000 -0.02067 -0.02103 1.88919 A47 1.93329 0.00015 0.00000 -0.01017 -0.00944 1.92385 A48 2.22477 0.01703 0.00000 0.03696 0.03662 2.26139 A49 2.12482 -0.01718 0.00000 -0.02679 -0.02722 2.09761 D1 0.02245 0.00015 0.00000 -0.02426 -0.02434 -0.00189 D2 -2.80645 -0.01285 0.00000 -0.07983 -0.07893 -2.88537 D3 2.83754 0.01317 0.00000 0.04600 0.04503 2.88257 D4 0.00865 0.00017 0.00000 -0.00957 -0.00956 -0.00091 D5 0.38081 0.01087 0.00000 0.07613 0.07623 0.45704 D6 -1.13936 -0.00426 0.00000 -0.00178 -0.00173 -1.14109 D7 -3.13661 0.00347 0.00000 0.02020 0.02006 -3.11656 D8 -2.47083 0.00275 0.00000 0.02140 0.02108 -2.44975 D9 2.29219 -0.01239 0.00000 -0.05650 -0.05689 2.23530 D10 0.29493 -0.00465 0.00000 -0.03452 -0.03510 0.25983 D11 -0.43496 -0.01127 0.00000 -0.01933 -0.01898 -0.45394 D12 1.14758 0.00483 0.00000 -0.00690 -0.00693 1.14066 D13 -3.13853 -0.00316 0.00000 -0.03014 -0.03005 3.11460 D14 2.42981 -0.00310 0.00000 0.02150 0.02207 2.45188 D15 -2.27083 0.01300 0.00000 0.03393 0.03413 -2.23670 D16 -0.27376 0.00501 0.00000 0.01069 0.01101 -0.26276 D17 0.42288 0.01247 0.00000 0.00753 0.00750 0.43038 D18 -1.56415 0.00914 0.00000 -0.00693 -0.00692 -1.57108 D19 2.78572 0.00251 0.00000 -0.02005 -0.01973 2.76599 D20 -1.17977 0.00242 0.00000 0.00610 0.00534 -1.17443 D21 3.11638 -0.00091 0.00000 -0.00836 -0.00909 3.10730 D22 1.18307 -0.00754 0.00000 -0.02148 -0.02189 1.16118 D23 3.12707 0.00570 0.00000 0.02269 0.02255 -3.13356 D24 1.14004 0.00237 0.00000 0.00823 0.00813 1.14817 D25 -0.79327 -0.00426 0.00000 -0.00490 -0.00468 -0.79795 D26 -0.92783 -0.01163 0.00000 -0.04089 -0.04080 -0.96863 D27 1.07996 -0.00611 0.00000 -0.04473 -0.04412 1.03584 D28 2.91630 0.00122 0.00000 -0.01048 -0.00995 2.90635 D29 1.08728 0.00171 0.00000 -0.01114 -0.01178 1.07550 D30 3.09507 0.00724 0.00000 -0.01498 -0.01510 3.07997 D31 -1.35178 0.01457 0.00000 0.01926 0.01907 -1.33270 D32 -3.07017 -0.00557 0.00000 -0.03096 -0.03138 -3.10155 D33 -1.06238 -0.00004 0.00000 -0.03480 -0.03470 -1.09708 D34 0.77396 0.00729 0.00000 -0.00055 -0.00053 0.77343 D35 -0.04792 0.00027 0.00000 0.04979 0.04910 0.00118 D36 -1.86536 -0.01680 0.00000 -0.01315 -0.01361 -1.87896 D37 2.38192 -0.01228 0.00000 -0.00980 -0.01048 2.37144 D38 1.78313 0.01701 0.00000 0.09820 0.09794 1.88107 D39 -0.03431 -0.00006 0.00000 0.03526 0.03523 0.00092 D40 -2.07022 0.00447 0.00000 0.03860 0.03836 -2.03186 D41 -2.45844 0.01254 0.00000 0.08927 0.08901 -2.36943 D42 2.00731 -0.00454 0.00000 0.02633 0.02630 2.03361 D43 -0.02860 -0.00001 0.00000 0.02968 0.02943 0.00083 D44 -0.34353 -0.01192 0.00000 -0.08908 -0.08927 -0.43280 D45 1.18842 -0.00244 0.00000 -0.01256 -0.01258 1.17584 D46 -3.10965 -0.00567 0.00000 -0.03726 -0.03744 3.13610 D47 1.63060 -0.00851 0.00000 -0.06149 -0.06161 1.56899 D48 -3.12064 0.00097 0.00000 0.01503 0.01507 -3.10556 D49 -1.13552 -0.00226 0.00000 -0.00968 -0.00978 -1.14530 D50 -2.72666 -0.00176 0.00000 -0.04055 -0.04127 -2.76793 D51 -1.19471 0.00771 0.00000 0.03597 0.03542 -1.15930 D52 0.79041 0.00449 0.00000 0.01127 0.01056 0.80097 D53 0.97250 0.01182 0.00000 -0.00347 -0.00411 0.96839 D54 -1.03421 0.00633 0.00000 -0.00077 -0.00156 -1.03577 D55 -2.81142 -0.00221 0.00000 -0.10032 -0.09480 -2.90622 D56 -1.05793 -0.00091 0.00000 -0.01507 -0.01693 -1.07486 D57 -3.06463 -0.00640 0.00000 -0.01237 -0.01439 -3.07902 D58 1.44135 -0.01495 0.00000 -0.11192 -0.10763 1.33372 D59 3.10398 0.00617 0.00000 -0.00022 -0.00204 3.10194 D60 1.09727 0.00068 0.00000 0.00249 0.00051 1.09779 D61 -0.67993 -0.00787 0.00000 -0.09706 -0.09273 -0.77266 D62 -0.02512 0.00020 0.00000 0.02525 0.02503 -0.00009 D63 -2.08946 0.00667 0.00000 0.05760 0.05812 -2.03135 D64 1.48520 0.01256 0.00000 0.01491 0.01330 1.49849 D65 2.05356 -0.00681 0.00000 -0.02241 -0.02217 2.03139 D66 -0.01078 -0.00034 0.00000 0.00995 0.01091 0.00014 D67 -2.71930 0.00556 0.00000 -0.03275 -0.03391 -2.75321 D68 -1.33853 -0.01278 0.00000 -0.16866 -0.16268 -1.50122 D69 2.88031 -0.00631 0.00000 -0.13631 -0.12960 2.75071 D70 0.17178 -0.00042 0.00000 -0.17901 -0.17442 -0.00264 D71 2.08774 -0.00345 0.00000 -0.02456 -0.02391 2.06383 D72 -1.07997 -0.00381 0.00000 -0.02503 -0.02619 -1.10616 D73 0.02676 -0.00045 0.00000 -0.01397 -0.01526 0.01151 D74 -3.14095 -0.00080 0.00000 -0.01444 -0.01753 3.12470 D75 -2.96647 0.00611 0.00000 0.09252 0.10073 -2.86574 D76 0.14900 0.00576 0.00000 0.09205 0.09845 0.24746 D77 -2.08257 0.00257 0.00000 0.01503 0.01705 -2.06551 D78 1.08610 0.00337 0.00000 0.01745 0.01831 1.10441 D79 -0.00787 0.00100 0.00000 -0.00362 -0.00388 -0.01175 D80 -3.12239 0.00180 0.00000 -0.00120 -0.00263 -3.12502 D81 2.85579 -0.00802 0.00000 0.00927 0.01156 2.86735 D82 -0.25873 -0.00722 0.00000 0.01169 0.01282 -0.24592 D83 0.02531 -0.00176 0.00000 -0.00564 -0.00615 0.01916 D84 3.14146 -0.00191 0.00000 -0.00658 -0.00596 3.13550 D85 -0.03274 0.00171 0.00000 0.01286 0.01368 -0.01906 D86 3.13323 0.00147 0.00000 0.01221 0.01462 -3.13533 Item Value Threshold Converged? Maximum Force 0.049124 0.000450 NO RMS Force 0.010665 0.000300 NO Maximum Displacement 0.292973 0.001800 NO RMS Displacement 0.045337 0.001200 NO Predicted change in Energy=-3.765172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474886 -0.994240 0.685380 2 6 0 1.474899 -0.994576 -0.687117 3 6 0 0.350471 -1.419571 -1.424912 4 6 0 -0.569706 -2.389745 -0.762784 5 6 0 -0.569894 -2.389052 0.761668 6 6 0 0.349255 -1.416889 1.423404 7 6 0 -0.788621 0.177687 0.714703 8 6 0 -0.788805 0.177298 -0.712293 9 6 0 -0.107074 1.453705 -1.117790 10 8 0 0.260792 2.174816 0.000517 11 6 0 -0.106902 1.454524 1.119460 12 8 0 0.112503 1.897895 -2.233681 13 8 0 0.112464 1.899168 2.235167 14 1 0 2.386911 -0.900554 1.284791 15 1 0 2.387147 -0.900326 -1.286226 16 1 0 0.375009 -1.383091 -2.520201 17 1 0 -0.057598 -3.320691 -1.121129 18 1 0 -1.601992 -2.432343 -1.167066 19 1 0 -0.057090 -3.319074 1.121204 20 1 0 -1.602341 -2.432142 1.165435 21 1 0 0.374812 -1.381537 2.518703 22 1 0 -1.329011 -0.267601 1.557785 23 1 0 -1.327967 -0.269648 -1.555019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372497 0.000000 3 C 2.428692 1.410426 0.000000 4 C 2.867921 2.476416 1.492105 0.000000 5 C 2.476377 2.867877 2.562830 1.524453 0.000000 6 C 1.410800 2.428934 2.848317 2.563270 1.492591 7 C 2.549066 2.909094 2.902881 2.970286 2.576470 8 C 2.906937 2.549172 2.087047 2.576871 2.967598 9 C 3.427310 2.946557 2.925642 3.887437 4.302714 10 O 3.462077 3.462939 3.867752 4.701869 4.700882 11 C 2.947359 3.429856 3.865675 4.305280 3.887861 12 O 4.329139 3.551672 3.422910 4.583972 5.274059 13 O 3.553849 4.332405 4.946398 5.277106 4.585373 14 H 1.095382 2.174633 3.429134 3.892537 3.351415 15 H 2.174459 1.095450 2.106395 3.351916 3.892848 16 H 3.411258 2.172763 1.096171 2.234805 3.560262 17 H 3.320294 2.819171 1.968010 1.121305 2.162249 18 H 3.868704 3.429983 2.214566 1.109447 2.187948 19 H 2.818110 3.319685 3.202643 2.162369 1.121238 20 H 3.430355 3.868844 3.398334 2.187730 1.109429 21 H 2.172841 3.411336 3.943874 3.560444 2.234889 22 H 3.025051 3.664695 3.611672 3.234978 2.389690 23 H 3.660657 3.022389 2.038727 2.386924 3.230107 6 7 8 9 10 6 C 0.000000 7 C 2.083192 0.000000 8 C 2.897898 1.426996 0.000000 9 C 3.860856 2.334686 1.502797 0.000000 10 O 3.864295 2.366402 2.366396 1.380557 0.000000 11 C 2.923265 1.502958 2.334869 2.237250 1.380599 12 O 4.941468 3.530455 2.467272 1.220955 2.256172 13 O 3.422173 2.467238 3.530530 3.389536 2.256468 14 H 2.106623 3.401707 3.903240 4.187468 3.953182 15 H 3.429568 3.905296 3.402549 3.433798 3.953934 16 H 3.943833 3.775535 2.656654 3.201026 4.361853 17 H 3.203847 4.017875 3.596907 4.774653 5.617834 18 H 3.398388 3.318868 2.770978 4.163961 5.104814 19 H 1.968438 3.595514 4.015188 5.272097 5.616033 20 H 2.214952 2.770650 3.316154 4.748552 5.104151 21 H 1.096168 2.653143 3.771380 4.636258 4.359118 22 H 2.038504 1.095942 2.375502 3.408038 3.304233 23 H 3.605584 2.375425 1.095740 2.156779 3.304429 11 12 13 14 15 11 C 0.000000 12 O 3.389435 0.000000 13 O 1.220915 4.468848 0.000000 14 H 3.434070 5.038243 3.730251 0.000000 15 H 4.189621 3.728501 5.040988 2.571017 0.000000 16 H 4.640197 3.303917 5.784088 4.331115 2.409244 17 H 5.274974 5.338571 6.208105 4.197754 3.444155 18 H 4.750919 4.777878 5.768582 4.926391 4.274869 19 H 4.773859 6.204900 5.338513 3.442258 4.197660 20 H 4.164688 5.765752 4.779658 4.274826 4.926775 21 H 3.198934 5.780020 3.303369 2.408823 4.331113 22 H 2.156709 4.598102 2.689161 3.779317 4.722136 23 H 3.408315 2.689569 4.598273 4.718356 3.777841 16 17 18 19 20 16 H 0.000000 17 H 2.428754 0.000000 18 H 2.615423 1.782253 0.000000 19 H 4.146634 2.242333 2.899861 0.000000 20 H 4.312115 2.898987 2.332501 1.782248 0.000000 21 H 5.038905 4.146767 4.312406 2.427673 2.616150 22 H 4.558286 4.256105 3.490765 3.334648 2.216729 23 H 2.251990 3.333311 2.214237 4.251623 3.486048 21 22 23 21 H 0.000000 22 H 2.251051 0.000000 23 H 4.553127 3.112805 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911069 -0.686113 1.398637 2 6 0 0.913601 0.686382 1.398072 3 6 0 1.346949 1.423009 0.276069 4 6 0 2.321920 0.758934 -0.637612 5 6 0 2.318789 -0.765515 -0.637158 6 6 0 1.339717 -1.425298 0.276041 7 6 0 -0.246422 -0.714545 -0.872297 8 6 0 -0.243749 0.712448 -0.873082 9 6 0 -1.523833 1.120280 -0.199690 10 8 0 -2.249069 0.003286 0.164035 11 6 0 -1.528235 -1.116966 -0.198577 12 8 0 -1.967631 2.236974 0.016573 13 8 0 -1.976055 -2.231866 0.018417 14 1 0 0.810600 -1.284978 2.310299 15 1 0 0.814485 1.286036 2.309446 16 1 0 1.312065 2.518366 0.299910 17 1 0 3.250148 1.116013 -0.119719 18 1 0 2.371757 1.162700 -1.669775 19 1 0 3.244940 -1.126314 -0.118272 20 1 0 2.367826 -1.169798 -1.669138 21 1 0 1.302450 -2.520529 0.301836 22 1 0 0.200958 -1.558571 -1.409475 23 1 0 0.207980 1.554226 -1.409735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607009 0.8566720 0.6369769 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4779803417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.006111 0.003812 0.011246 Ang= 1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.190554274286E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 1.0000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005483305 -0.028669346 0.024507449 2 6 0.005706901 -0.028730286 -0.024347386 3 6 0.002743498 0.019203883 0.034779998 4 6 0.016509388 -0.014787578 -0.000193603 5 6 0.016549816 -0.014547954 0.000329781 6 6 0.002837543 0.018918757 -0.035057971 7 6 0.002728424 0.009247899 -0.008139997 8 6 0.002618762 0.009621288 0.008198703 9 6 -0.010533058 -0.021778509 -0.018411493 10 8 0.015795083 0.029783102 0.000109104 11 6 -0.010491490 -0.021746614 0.018276362 12 8 0.004709908 0.008683101 0.001853363 13 8 0.004728987 0.008717223 -0.001861937 14 1 0.006869051 0.015939410 -0.002535455 15 1 0.006826032 0.015937464 0.002524620 16 1 -0.003413268 0.001988169 -0.002148298 17 1 -0.004675683 -0.017193113 0.002861734 18 1 -0.004613472 0.007057092 -0.001630385 19 1 -0.004645017 -0.017195366 -0.002856809 20 1 -0.004613036 0.007074907 0.001641213 21 1 -0.003433649 0.002029285 0.002161382 22 1 -0.023835101 0.005220996 -0.012516918 23 1 -0.023852923 0.005226189 0.012456545 ------------------------------------------------------------------- Cartesian Forces: Max 0.035057971 RMS 0.014000817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021809665 RMS 0.007072380 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 --- -0.09422 -0.00573 0.00096 0.00644 0.00922 Eigenvalues --- 0.01095 0.01167 0.01227 0.01422 0.01485 Eigenvalues --- 0.01926 0.02262 0.02325 0.02632 0.02651 Eigenvalues --- 0.03011 0.03170 0.03829 0.03966 0.04108 Eigenvalues --- 0.04296 0.04557 0.04653 0.05002 0.06691 Eigenvalues --- 0.07213 0.08302 0.09019 0.09206 0.09902 Eigenvalues --- 0.11042 0.11368 0.11489 0.13794 0.14410 Eigenvalues --- 0.14812 0.16057 0.17091 0.17317 0.18157 Eigenvalues --- 0.26177 0.31222 0.32489 0.33994 0.34411 Eigenvalues --- 0.35335 0.35645 0.36397 0.37220 0.37433 Eigenvalues --- 0.37632 0.38381 0.38510 0.42789 0.43657 Eigenvalues --- 0.43806 0.52660 0.52964 0.53760 0.62427 Eigenvalues --- 0.71237 1.17706 1.18439 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D64 D11 1 -0.49575 -0.49172 0.26603 0.15692 -0.15638 D5 D68 D17 D44 R4 1 0.15549 -0.15472 0.14946 -0.14815 0.13805 RFO step: Lambda0=2.360245376D-04 Lambda=-5.27902406D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.04208941 RMS(Int)= 0.00289304 Iteration 2 RMS(Cart)= 0.00193272 RMS(Int)= 0.00147454 Iteration 3 RMS(Cart)= 0.00001527 RMS(Int)= 0.00147447 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00147447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59364 0.00534 0.00000 0.02116 0.02127 2.61491 R2 2.66603 -0.00264 0.00000 -0.01182 -0.01122 2.65480 R3 2.06997 0.00570 0.00000 0.00395 0.00395 2.07393 R4 2.66532 -0.00250 0.00000 -0.02392 -0.02441 2.64090 R5 2.07010 0.00567 0.00000 0.00549 0.00549 2.07559 R6 2.81967 0.00618 0.00000 -0.00815 -0.00764 2.81203 R7 3.94395 0.02181 0.00000 0.17230 0.17232 4.11627 R8 2.07146 0.00214 0.00000 0.00325 0.00325 2.07472 R9 2.88080 -0.01353 0.00000 -0.00281 -0.00219 2.87860 R10 2.11896 0.01122 0.00000 0.01202 0.01202 2.13098 R11 2.09655 0.00462 0.00000 0.00778 0.00778 2.10433 R12 2.82059 0.00600 0.00000 0.00367 0.00368 2.82427 R13 2.11883 0.01122 0.00000 0.00870 0.00870 2.12753 R14 2.09652 0.00462 0.00000 0.00768 0.00768 2.10420 R15 3.93666 0.02177 0.00000 -0.03285 -0.03335 3.90332 R16 2.07146 0.00215 0.00000 0.00411 0.00411 2.07557 R17 2.69663 -0.01883 0.00000 -0.01737 -0.01753 2.67910 R18 2.84018 0.00400 0.00000 -0.00241 -0.00199 2.83819 R19 2.07103 0.00000 0.00000 0.00130 0.00130 2.07233 R20 2.83987 0.00396 0.00000 -0.01105 -0.01110 2.82878 R21 2.07065 0.00002 0.00000 -0.00783 -0.00783 2.06282 R22 2.60887 0.01886 0.00000 0.02256 0.02190 2.63078 R23 2.30727 0.00231 0.00000 -0.00016 -0.00016 2.30711 R24 2.60895 0.01875 0.00000 0.01775 0.01742 2.62638 R25 2.30719 0.00232 0.00000 -0.00096 -0.00096 2.30623 A1 2.12123 -0.00671 0.00000 -0.01750 -0.01695 2.10428 A2 2.14985 -0.00484 0.00000 -0.01398 -0.01553 2.13432 A3 1.98632 0.01332 0.00000 0.04683 0.04558 2.03190 A4 2.12136 -0.00671 0.00000 -0.01189 -0.01220 2.10916 A5 2.14945 -0.00483 0.00000 -0.02012 -0.02084 2.12861 A6 1.98639 0.01331 0.00000 0.04427 0.04384 2.03024 A7 2.04366 0.00756 0.00000 0.02563 0.02526 2.06892 A8 1.59682 0.00328 0.00000 -0.00830 -0.00780 1.58902 A9 2.08841 -0.00272 0.00000 0.00516 0.00483 2.09324 A10 1.58013 0.00888 0.00000 0.00141 0.00104 1.58117 A11 2.07013 -0.00632 0.00000 -0.01361 -0.01389 2.05624 A12 1.90491 -0.00683 0.00000 -0.02883 -0.02906 1.87585 A13 2.03033 -0.00393 0.00000 -0.00933 -0.00905 2.02129 A14 1.68742 0.01353 0.00000 0.04750 0.04779 1.73521 A15 2.02313 -0.00471 0.00000 -0.02211 -0.02258 2.00056 A16 1.89654 -0.00347 0.00000 -0.01056 -0.01075 1.88579 A17 1.94368 0.00180 0.00000 0.00521 0.00473 1.94841 A18 1.85106 -0.00152 0.00000 -0.00421 -0.00389 1.84717 A19 2.03037 -0.00387 0.00000 -0.01422 -0.01483 2.01554 A20 1.89676 -0.00347 0.00000 -0.00431 -0.00403 1.89274 A21 1.94340 0.00177 0.00000 0.00129 0.00030 1.94370 A22 1.68750 0.01348 0.00000 0.05636 0.05643 1.74394 A23 2.02308 -0.00473 0.00000 -0.02750 -0.02752 1.99556 A24 1.85116 -0.00150 0.00000 -0.00088 -0.00046 1.85070 A25 2.04264 0.00761 0.00000 0.00928 0.00783 2.05047 A26 1.59933 0.00326 0.00000 0.04293 0.04266 1.64199 A27 2.08799 -0.00275 0.00000 -0.00161 -0.00148 2.08651 A28 1.58216 0.00885 0.00000 0.03964 0.03913 1.62129 A29 2.06958 -0.00636 0.00000 -0.01924 -0.01842 2.05116 A30 1.90496 -0.00681 0.00000 -0.05103 -0.05078 1.85418 A31 1.91778 -0.00315 0.00000 0.00071 0.00255 1.92033 A32 1.88695 -0.00590 0.00000 -0.04091 -0.04101 1.84594 A33 1.26256 0.01035 0.00000 0.11595 0.12255 1.38511 A34 1.84377 0.00596 0.00000 0.00756 0.00652 1.85029 A35 2.44823 -0.01088 0.00000 -0.09348 -0.09818 2.35005 A36 1.94084 0.00312 0.00000 0.04956 0.04779 1.98864 A37 1.91940 -0.00330 0.00000 -0.02628 -0.02791 1.89149 A38 1.88610 -0.00588 0.00000 -0.02239 -0.02281 1.86329 A39 1.25970 0.01044 0.00000 0.00647 0.00627 1.26598 A40 1.84371 0.00604 0.00000 0.00941 0.00993 1.85364 A41 2.44849 -0.01088 0.00000 -0.03229 -0.03325 2.41524 A42 1.94136 0.00307 0.00000 0.03656 0.03668 1.97804 A43 1.92405 -0.00133 0.00000 -0.00539 -0.00534 1.91871 A44 2.26165 0.01197 0.00000 0.03493 0.03491 2.29656 A45 2.09715 -0.01064 0.00000 -0.02950 -0.02951 2.06765 A46 1.88919 -0.00938 0.00000 -0.00474 -0.00512 1.88406 A47 1.92385 -0.00127 0.00000 -0.00671 -0.00600 1.91786 A48 2.26139 0.01198 0.00000 0.03045 0.03011 2.29150 A49 2.09761 -0.01071 0.00000 -0.02372 -0.02414 2.07347 D1 -0.00189 0.00002 0.00000 -0.02587 -0.02586 -0.02775 D2 -2.88537 -0.01049 0.00000 -0.09202 -0.09074 -2.97611 D3 2.88257 0.01052 0.00000 0.05596 0.05465 2.93723 D4 -0.00091 0.00001 0.00000 -0.01019 -0.01022 -0.01113 D5 0.45704 0.00818 0.00000 0.05397 0.05438 0.51142 D6 -1.14109 -0.00375 0.00000 -0.01291 -0.01256 -1.15365 D7 -3.11656 0.00300 0.00000 0.02080 0.02100 -3.09556 D8 -2.44975 0.00079 0.00000 -0.01334 -0.01380 -2.46356 D9 2.23530 -0.01114 0.00000 -0.08022 -0.08074 2.15456 D10 0.25983 -0.00438 0.00000 -0.04651 -0.04718 0.21266 D11 -0.45394 -0.00819 0.00000 0.00516 0.00527 -0.44867 D12 1.14066 0.00376 0.00000 0.00347 0.00319 1.14385 D13 3.11460 -0.00299 0.00000 -0.03444 -0.03476 3.07984 D14 2.45188 -0.00080 0.00000 0.05750 0.05825 2.51013 D15 -2.23670 0.01115 0.00000 0.05581 0.05616 -2.18054 D16 -0.26276 0.00441 0.00000 0.01790 0.01821 -0.24455 D17 0.43038 0.00871 0.00000 -0.01592 -0.01588 0.41450 D18 -1.57108 0.00608 0.00000 -0.02865 -0.02870 -1.59978 D19 2.76599 0.00164 0.00000 -0.04378 -0.04350 2.72248 D20 -1.17443 0.00027 0.00000 -0.00800 -0.00826 -1.18269 D21 3.10730 -0.00235 0.00000 -0.02073 -0.02108 3.08622 D22 1.16118 -0.00680 0.00000 -0.03585 -0.03588 1.12529 D23 -3.13356 0.00442 0.00000 0.02785 0.02777 -3.10579 D24 1.14817 0.00180 0.00000 0.01512 0.01495 1.16312 D25 -0.79795 -0.00264 0.00000 0.00000 0.00014 -0.79781 D26 -0.96863 -0.00678 0.00000 -0.03313 -0.03315 -1.00178 D27 1.03584 -0.00459 0.00000 -0.04817 -0.04750 0.98834 D28 2.90635 0.00263 0.00000 -0.00191 -0.00147 2.90488 D29 1.07550 0.00116 0.00000 -0.00764 -0.00803 1.06747 D30 3.07997 0.00335 0.00000 -0.02267 -0.02237 3.05760 D31 -1.33270 0.01057 0.00000 0.02358 0.02366 -1.30905 D32 -3.10155 -0.00352 0.00000 -0.02802 -0.02843 -3.12998 D33 -1.09708 -0.00133 0.00000 -0.04305 -0.04277 -1.13985 D34 0.77343 0.00589 0.00000 0.00320 0.00326 0.77669 D35 0.00118 -0.00003 0.00000 0.04694 0.04649 0.04767 D36 -1.87896 -0.01241 0.00000 -0.01228 -0.01258 -1.89154 D37 2.37144 -0.00950 0.00000 -0.00934 -0.00977 2.36168 D38 1.88107 0.01239 0.00000 0.09385 0.09371 1.97477 D39 0.00092 0.00000 0.00000 0.03464 0.03464 0.03556 D40 -2.03186 0.00291 0.00000 0.03757 0.03745 -1.99441 D41 -2.36943 0.00947 0.00000 0.08533 0.08517 -2.28426 D42 2.03361 -0.00292 0.00000 0.02611 0.02610 2.05971 D43 0.00083 -0.00001 0.00000 0.02904 0.02891 0.02974 D44 -0.43280 -0.00870 0.00000 -0.06476 -0.06494 -0.49774 D45 1.17584 -0.00028 0.00000 0.00400 0.00399 1.17982 D46 3.13610 -0.00445 0.00000 -0.03635 -0.03641 3.09969 D47 1.56899 -0.00608 0.00000 -0.04114 -0.04125 1.52774 D48 -3.10556 0.00234 0.00000 0.02762 0.02768 -3.07788 D49 -1.14530 -0.00183 0.00000 -0.01273 -0.01272 -1.15801 D50 -2.76793 -0.00165 0.00000 -0.01884 -0.01943 -2.78737 D51 -1.15930 0.00677 0.00000 0.04992 0.04950 -1.10980 D52 0.80097 0.00260 0.00000 0.00956 0.00910 0.81007 D53 0.96839 0.00681 0.00000 -0.00939 -0.00987 0.95852 D54 -1.03577 0.00464 0.00000 0.00376 0.00324 -1.03253 D55 -2.90622 -0.00261 0.00000 -0.08743 -0.08258 -2.98880 D56 -1.07486 -0.00123 0.00000 -0.02136 -0.02315 -1.09801 D57 -3.07902 -0.00340 0.00000 -0.00821 -0.01004 -3.08906 D58 1.33372 -0.01066 0.00000 -0.09940 -0.09586 1.23786 D59 3.10194 0.00350 0.00000 -0.00565 -0.00727 3.09467 D60 1.09779 0.00133 0.00000 0.00751 0.00583 1.10362 D61 -0.77266 -0.00592 0.00000 -0.08369 -0.07998 -0.85265 D62 -0.00009 0.00001 0.00000 0.02340 0.02311 0.02302 D63 -2.03135 0.00524 0.00000 0.05747 0.05789 -1.97346 D64 1.49849 0.00970 0.00000 -0.00630 -0.00711 1.49138 D65 2.03139 -0.00521 0.00000 -0.02009 -0.02010 2.01130 D66 0.00014 0.00002 0.00000 0.01398 0.01468 0.01482 D67 -2.75321 0.00447 0.00000 -0.04979 -0.05032 -2.80353 D68 -1.50122 -0.00970 0.00000 -0.13567 -0.13049 -1.63171 D69 2.75071 -0.00447 0.00000 -0.10160 -0.09571 2.65500 D70 -0.00264 -0.00001 0.00000 -0.16537 -0.16072 -0.16335 D71 2.06383 -0.00401 0.00000 -0.03088 -0.02989 2.03395 D72 -1.10616 -0.00424 0.00000 -0.03072 -0.03142 -1.13758 D73 0.01151 -0.00056 0.00000 -0.01568 -0.01650 -0.00499 D74 3.12470 -0.00079 0.00000 -0.01552 -0.01804 3.10667 D75 -2.86574 0.00625 0.00000 0.09586 0.10264 -2.76310 D76 0.24746 0.00603 0.00000 0.09603 0.10110 0.34855 D77 -2.06551 0.00411 0.00000 0.02786 0.02924 -2.03627 D78 1.10441 0.00432 0.00000 0.02683 0.02702 1.13143 D79 -0.01175 0.00053 0.00000 -0.00866 -0.00884 -0.02059 D80 -3.12502 0.00074 0.00000 -0.00969 -0.01106 -3.13608 D81 2.86735 -0.00623 0.00000 0.01897 0.02184 2.88918 D82 -0.24592 -0.00603 0.00000 0.01794 0.01961 -0.22630 D83 0.01916 -0.00105 0.00000 -0.00129 -0.00167 0.01749 D84 3.13550 -0.00083 0.00000 0.00079 0.00137 3.13687 D85 -0.01906 0.00106 0.00000 0.01047 0.01113 -0.00794 D86 -3.13533 0.00086 0.00000 0.00933 0.01147 -3.12387 Item Value Threshold Converged? Maximum Force 0.021810 0.000450 NO RMS Force 0.007072 0.000300 NO Maximum Displacement 0.266234 0.001800 NO RMS Displacement 0.042160 0.001200 NO Predicted change in Energy=-2.485811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485286 -0.990662 0.667781 2 6 0 1.485199 -1.015690 -0.715745 3 6 0 0.368322 -1.467065 -1.424173 4 6 0 -0.554731 -2.426805 -0.759941 5 6 0 -0.543885 -2.411417 0.763235 6 6 0 0.347531 -1.388330 1.389591 7 6 0 -0.810263 0.184474 0.717071 8 6 0 -0.818256 0.210101 -0.700393 9 6 0 -0.092183 1.456726 -1.099799 10 8 0 0.306946 2.157715 0.034831 11 6 0 -0.094887 1.432086 1.149993 12 8 0 0.162407 1.930248 -2.195920 13 8 0 0.140980 1.881191 2.259974 14 1 0 2.399770 -0.823340 1.251024 15 1 0 2.401819 -0.858587 -1.300131 16 1 0 0.362194 -1.426197 -2.521288 17 1 0 -0.091323 -3.395980 -1.102836 18 1 0 -1.592732 -2.426919 -1.163152 19 1 0 -0.043371 -3.352594 1.125432 20 1 0 -1.577590 -2.434114 1.176523 21 1 0 0.350548 -1.320678 2.485844 22 1 0 -1.469896 -0.239099 1.483929 23 1 0 -1.369737 -0.251053 -1.521850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383752 0.000000 3 C 2.418851 1.397507 0.000000 4 C 2.874468 2.480830 1.488063 0.000000 5 C 2.478950 2.872737 2.551210 1.523292 0.000000 6 C 1.404862 2.421898 2.814942 2.552057 1.494540 7 C 2.579325 2.960152 2.949842 3.010920 2.609930 8 C 2.935991 2.609350 2.178236 2.650711 3.014937 9 C 3.406238 2.957781 2.977556 3.925718 4.317112 10 O 3.420730 3.467296 3.907876 4.732016 4.704408 11 C 2.932437 3.459662 3.904609 4.330167 3.888920 12 O 4.299129 3.552358 3.489948 4.643300 5.301462 13 O 3.548209 4.365061 4.983518 5.306857 4.597364 14 H 1.097474 2.177526 3.420211 3.917162 3.380093 15 H 2.174891 1.098353 2.126204 3.390030 3.917388 16 H 3.408986 2.165558 1.097893 2.223581 3.546791 17 H 3.377327 2.881154 2.008792 1.127663 2.157869 18 H 3.858671 3.415465 2.198905 1.113564 2.193464 19 H 2.850432 3.344785 3.197686 2.161760 1.125840 20 H 3.423972 3.869533 3.389008 2.190020 1.113494 21 H 2.168386 3.410370 3.912797 3.546571 2.226456 22 H 3.156588 3.764871 3.652945 3.264742 2.468980 23 H 3.673236 3.063517 2.123458 2.445125 3.251279 6 7 8 9 10 6 C 0.000000 7 C 2.065546 0.000000 8 C 2.877860 1.417719 0.000000 9 C 3.805884 2.331369 1.496923 0.000000 10 O 3.796242 2.367972 2.366397 1.392148 0.000000 11 C 2.864941 1.501906 2.332475 2.249929 1.389818 12 O 4.889082 3.532610 2.481372 1.220869 2.246972 13 O 3.389690 2.482793 3.532202 3.394497 2.248394 14 H 2.133096 3.406626 3.902784 4.115203 3.840016 15 H 3.425687 3.933771 3.445383 3.408937 3.907518 16 H 3.911090 3.802090 2.717829 3.246280 4.402411 17 H 3.230394 4.080268 3.700570 4.852707 5.682995 18 H 3.370427 3.311626 2.787083 4.163935 5.105175 19 H 2.020128 3.642215 4.077608 5.299396 5.628112 20 H 2.201171 2.767109 3.330358 4.746232 5.093117 21 H 1.098343 2.596444 3.723104 4.557063 4.255419 22 H 2.152365 1.096632 2.323291 3.383721 3.316892 23 H 3.566356 2.348502 1.091597 2.174116 3.322150 11 12 13 14 15 11 C 0.000000 12 O 3.392566 0.000000 13 O 1.220404 4.456216 0.000000 14 H 3.364590 4.946662 3.665324 0.000000 15 H 4.181367 3.687141 5.029128 2.551400 0.000000 16 H 4.675148 3.378092 5.817923 4.329606 2.444069 17 H 5.327802 5.443154 6.261869 4.285403 3.562730 18 H 4.741951 4.809577 5.769173 4.933536 4.293584 19 H 4.785021 6.243569 5.358515 3.518784 4.252339 20 H 4.140847 5.783479 4.769613 4.291798 4.944876 21 H 3.092026 5.702880 3.216661 2.443652 4.330687 22 H 2.189754 4.572939 2.773589 3.920446 4.808839 23 H 3.405429 2.749529 4.596838 4.714395 3.826603 16 17 18 19 20 16 H 0.000000 17 H 2.469358 0.000000 18 H 2.582192 1.788001 0.000000 19 H 4.144160 2.229207 2.914620 0.000000 20 H 4.295634 2.886114 2.339735 1.788866 0.000000 21 H 5.008258 4.169023 4.279635 2.476807 2.582978 22 H 4.561526 4.307867 3.436376 3.443450 2.219052 23 H 2.319359 3.420597 2.216480 4.287996 3.477093 21 22 23 21 H 0.000000 22 H 2.342577 0.000000 23 H 4.490556 3.007471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.877236 -0.666154 1.411383 2 6 0 0.937326 0.716190 1.394565 3 6 0 1.421650 1.398796 0.275412 4 6 0 2.376698 0.698949 -0.625936 5 6 0 2.322558 -0.823095 -0.596503 6 6 0 1.271903 -1.412130 0.288265 7 6 0 -0.267469 -0.714974 -0.899501 8 6 0 -0.257046 0.702471 -0.925348 9 6 0 -1.502897 1.142319 -0.221665 10 8 0 -2.237782 0.030855 0.181654 11 6 0 -1.535261 -1.107233 -0.196253 12 8 0 -1.951897 2.253158 0.012765 13 8 0 -2.015523 -2.202472 0.047030 14 1 0 0.682771 -1.233347 2.330582 15 1 0 0.782646 1.315933 2.301628 16 1 0 1.408693 2.496427 0.255174 17 1 0 3.347867 1.023189 -0.153365 18 1 0 2.401138 1.088823 -1.668734 19 1 0 3.247363 -1.202493 -0.078517 20 1 0 2.348816 -1.249911 -1.624612 21 1 0 1.176449 -2.506206 0.303874 22 1 0 0.145452 -1.500564 -1.543664 23 1 0 0.232235 1.504991 -1.480461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2616781 0.8475465 0.6353789 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6928776386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.006056 0.001511 0.008933 Ang= 1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.218410270830E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005007437 -0.022169057 0.016713296 2 6 0.007077442 -0.022820567 -0.014364969 3 6 0.002673242 0.013252902 0.022413268 4 6 0.011804196 -0.013119846 -0.000635712 5 6 0.012126313 -0.009407931 0.001452460 6 6 0.003131399 0.010214696 -0.024988554 7 6 -0.002929362 0.006633432 -0.006154373 8 6 0.005184194 0.008140774 0.005223999 9 6 -0.006443362 -0.013065225 -0.011117304 10 8 0.009938908 0.016674137 0.000802228 11 6 -0.007096793 -0.012707897 0.010337607 12 8 0.002947899 0.005117194 0.001180650 13 8 0.003345537 0.005070963 -0.000890248 14 1 0.002823652 0.013204426 -0.002274827 15 1 0.002518180 0.013265417 0.001795780 16 1 -0.002985966 0.002078325 -0.001354119 17 1 -0.004817655 -0.009805073 0.002073972 18 1 -0.002668241 0.005788162 -0.000316851 19 1 -0.004078031 -0.009912894 -0.001902074 20 1 -0.002770411 0.005417941 0.000368427 21 1 -0.002819744 0.001940096 0.001313733 22 1 -0.013592632 0.003449568 -0.009845742 23 1 -0.018376203 0.002760457 0.010169353 ------------------------------------------------------------------- Cartesian Forces: Max 0.024988554 RMS 0.009575879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015190384 RMS 0.004813713 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09358 -0.00088 0.00114 0.00645 0.00926 Eigenvalues --- 0.01092 0.01166 0.01239 0.01413 0.01905 Eigenvalues --- 0.02058 0.02255 0.02383 0.02606 0.02627 Eigenvalues --- 0.03002 0.03185 0.03813 0.03959 0.04112 Eigenvalues --- 0.04293 0.04557 0.04671 0.05030 0.06657 Eigenvalues --- 0.07208 0.08297 0.08983 0.09192 0.09869 Eigenvalues --- 0.10913 0.11263 0.11434 0.13712 0.14400 Eigenvalues --- 0.14729 0.16005 0.17117 0.17258 0.18130 Eigenvalues --- 0.26199 0.31233 0.32488 0.33989 0.34400 Eigenvalues --- 0.35333 0.35643 0.36395 0.37221 0.37425 Eigenvalues --- 0.37628 0.38380 0.38506 0.42776 0.43646 Eigenvalues --- 0.43773 0.52645 0.53007 0.53725 0.62380 Eigenvalues --- 0.71219 1.17706 1.18445 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D11 D64 1 -0.50502 -0.49063 0.26009 -0.15936 0.15613 D17 D5 D44 R2 R4 1 0.15383 0.15350 -0.14532 0.14009 0.13950 RFO step: Lambda0=2.249213447D-04 Lambda=-3.33446694D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.04845064 RMS(Int)= 0.00356164 Iteration 2 RMS(Cart)= 0.00253731 RMS(Int)= 0.00195100 Iteration 3 RMS(Cart)= 0.00002356 RMS(Int)= 0.00195086 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00195086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61491 0.00285 0.00000 0.01695 0.01722 2.63213 R2 2.65480 -0.00184 0.00000 -0.02339 -0.02388 2.63093 R3 2.07393 0.00316 0.00000 0.00298 0.00298 2.07690 R4 2.64090 -0.00065 0.00000 -0.00955 -0.00880 2.63211 R5 2.07559 0.00304 0.00000 0.00111 0.00111 2.07670 R6 2.81203 0.00426 0.00000 0.00612 0.00591 2.81794 R7 4.11627 0.01481 0.00000 -0.05009 -0.05092 4.06535 R8 2.07472 0.00145 0.00000 0.00192 0.00192 2.07663 R9 2.87860 -0.00946 0.00000 0.00139 0.00222 2.88083 R10 2.13098 0.00582 0.00000 0.00210 0.00210 2.13308 R11 2.10433 0.00260 0.00000 0.00448 0.00448 2.10881 R12 2.82427 0.00284 0.00000 -0.00923 -0.00832 2.81595 R13 2.12753 0.00586 0.00000 0.00581 0.00581 2.13334 R14 2.10420 0.00260 0.00000 0.00497 0.00497 2.10917 R15 3.90332 0.01515 0.00000 0.16920 0.16933 4.07264 R16 2.07557 0.00142 0.00000 0.00123 0.00123 2.07680 R17 2.67910 -0.01519 0.00000 -0.03908 -0.03975 2.63935 R18 2.83819 0.00217 0.00000 -0.00827 -0.00838 2.82981 R19 2.07233 -0.00004 0.00000 -0.00902 -0.00902 2.06331 R20 2.82878 0.00190 0.00000 0.00072 0.00109 2.82987 R21 2.06282 0.00046 0.00000 0.00109 0.00109 2.06391 R22 2.63078 0.01111 0.00000 0.00995 0.00974 2.64052 R23 2.30711 0.00154 0.00000 -0.00147 -0.00147 2.30563 R24 2.62638 0.01054 0.00000 0.01443 0.01392 2.64030 R25 2.30623 0.00170 0.00000 -0.00055 -0.00055 2.30568 A1 2.10428 -0.00443 0.00000 -0.00452 -0.00486 2.09942 A2 2.13432 -0.00317 0.00000 -0.01772 -0.01827 2.11605 A3 2.03190 0.00865 0.00000 0.03027 0.02988 2.06178 A4 2.10916 -0.00480 0.00000 -0.01103 -0.01036 2.09880 A5 2.12861 -0.00297 0.00000 -0.01099 -0.01240 2.11621 A6 2.03024 0.00891 0.00000 0.03325 0.03194 2.06217 A7 2.06892 0.00498 0.00000 0.00365 0.00253 2.07145 A8 1.58902 0.00241 0.00000 0.03232 0.03214 1.62117 A9 2.09324 -0.00147 0.00000 0.00369 0.00365 2.09689 A10 1.58117 0.00541 0.00000 0.02826 0.02788 1.60904 A11 2.05624 -0.00414 0.00000 -0.01282 -0.01182 2.04442 A12 1.87585 -0.00518 0.00000 -0.04448 -0.04416 1.83168 A13 2.02129 -0.00280 0.00000 -0.00925 -0.01060 2.01069 A14 1.73521 0.00935 0.00000 0.03949 0.03956 1.77476 A15 2.00056 -0.00340 0.00000 -0.02093 -0.02053 1.98002 A16 1.88579 -0.00182 0.00000 0.00215 0.00250 1.88829 A17 1.94841 0.00078 0.00000 -0.00551 -0.00584 1.94257 A18 1.84717 -0.00089 0.00000 0.00265 0.00277 1.84994 A19 2.01554 -0.00233 0.00000 -0.00319 -0.00302 2.01252 A20 1.89274 -0.00185 0.00000 -0.00717 -0.00748 1.88526 A21 1.94370 0.00051 0.00000 -0.00035 -0.00045 1.94325 A22 1.74394 0.00882 0.00000 0.03219 0.03250 1.77644 A23 1.99556 -0.00338 0.00000 -0.01625 -0.01668 1.97889 A24 1.85070 -0.00073 0.00000 -0.00124 -0.00109 1.84961 A25 2.05047 0.00520 0.00000 0.02741 0.02629 2.07676 A26 1.64199 0.00212 0.00000 -0.02618 -0.02509 1.61690 A27 2.08651 -0.00182 0.00000 0.01004 0.00931 2.09583 A28 1.62129 0.00514 0.00000 -0.01931 -0.01961 1.60168 A29 2.05116 -0.00410 0.00000 -0.00713 -0.00783 2.04333 A30 1.85418 -0.00478 0.00000 -0.01823 -0.01848 1.83570 A31 1.92033 -0.00124 0.00000 -0.01860 -0.02078 1.89955 A32 1.84594 -0.00469 0.00000 -0.02425 -0.02424 1.82170 A33 1.38511 0.00737 0.00000 0.01295 0.01284 1.39795 A34 1.85029 0.00388 0.00000 0.01124 0.01195 1.86224 A35 2.35005 -0.00771 0.00000 -0.04166 -0.04240 2.30765 A36 1.98864 0.00229 0.00000 0.04344 0.04410 2.03274 A37 1.89149 -0.00246 0.00000 0.01088 0.01275 1.90424 A38 1.86329 -0.00447 0.00000 -0.05235 -0.05237 1.81092 A39 1.26598 0.00765 0.00000 0.12982 0.13865 1.40463 A40 1.85364 0.00438 0.00000 0.00918 0.00820 1.86185 A41 2.41524 -0.00849 0.00000 -0.10467 -0.11148 2.30376 A42 1.97804 0.00310 0.00000 0.05981 0.05792 2.03595 A43 1.91871 -0.00136 0.00000 -0.00881 -0.00827 1.91044 A44 2.29656 0.00741 0.00000 0.01974 0.01949 2.31605 A45 2.06765 -0.00604 0.00000 -0.01088 -0.01121 2.05644 A46 1.88406 -0.00587 0.00000 -0.00371 -0.00409 1.87997 A47 1.91786 -0.00102 0.00000 -0.00744 -0.00758 1.91028 A48 2.29150 0.00731 0.00000 0.02460 0.02467 2.31617 A49 2.07347 -0.00630 0.00000 -0.01714 -0.01704 2.05643 D1 -0.02775 0.00008 0.00000 0.02494 0.02482 -0.00293 D2 -2.97611 -0.00806 0.00000 -0.04945 -0.04872 -3.02483 D3 2.93723 0.00816 0.00000 0.08341 0.08245 3.01968 D4 -0.01113 0.00002 0.00000 0.00902 0.00891 -0.00222 D5 0.51142 0.00545 0.00000 -0.03287 -0.03322 0.47820 D6 -1.15365 -0.00212 0.00000 -0.00044 0.00011 -1.15354 D7 -3.09556 0.00273 0.00000 0.03487 0.03532 -3.06024 D8 -2.46356 -0.00110 0.00000 -0.08355 -0.08450 -2.54805 D9 2.15456 -0.00867 0.00000 -0.05112 -0.05117 2.10339 D10 0.21266 -0.00381 0.00000 -0.01581 -0.01596 0.19670 D11 -0.44867 -0.00542 0.00000 -0.03907 -0.03947 -0.48814 D12 1.14385 0.00220 0.00000 0.01081 0.01009 1.15394 D13 3.07984 -0.00275 0.00000 -0.02058 -0.02100 3.05884 D14 2.51013 0.00111 0.00000 0.02689 0.02727 2.53740 D15 -2.18054 0.00874 0.00000 0.07678 0.07683 -2.10370 D16 -0.24455 0.00378 0.00000 0.04539 0.04574 -0.19881 D17 0.41450 0.00589 0.00000 0.06608 0.06609 0.48059 D18 -1.59978 0.00346 0.00000 0.04310 0.04315 -1.55662 D19 2.72248 0.00048 0.00000 0.02547 0.02569 2.74817 D20 -1.18269 0.00007 0.00000 0.01381 0.01403 -1.16865 D21 3.08622 -0.00235 0.00000 -0.00917 -0.00890 3.07731 D22 1.12529 -0.00534 0.00000 -0.02681 -0.02637 1.09892 D23 -3.10579 0.00381 0.00000 0.05156 0.05149 -3.05429 D24 1.16312 0.00139 0.00000 0.02858 0.02856 1.19168 D25 -0.79781 -0.00160 0.00000 0.01094 0.01109 -0.78672 D26 -1.00178 -0.00455 0.00000 0.02365 0.02499 -0.97680 D27 0.98834 -0.00288 0.00000 0.01340 0.01441 1.00275 D28 2.90488 0.00302 0.00000 0.11598 0.11006 3.01494 D29 1.06747 0.00063 0.00000 0.02875 0.03048 1.09796 D30 3.05760 0.00230 0.00000 0.01850 0.01991 3.07751 D31 -1.30905 0.00820 0.00000 0.12108 0.11556 -1.19349 D32 -3.12998 -0.00277 0.00000 0.01702 0.01922 -3.11076 D33 -1.13985 -0.00111 0.00000 0.00678 0.00865 -1.13121 D34 0.77669 0.00479 0.00000 0.10936 0.10430 0.88098 D35 0.04767 -0.00035 0.00000 -0.07622 -0.07559 -0.02791 D36 -1.89154 -0.00877 0.00000 -0.10960 -0.10925 -2.00079 D37 2.36168 -0.00706 0.00000 -0.10359 -0.10321 2.25847 D38 1.97477 0.00851 0.00000 -0.03117 -0.03093 1.94385 D39 0.03556 0.00008 0.00000 -0.06455 -0.06458 -0.02903 D40 -1.99441 0.00179 0.00000 -0.05854 -0.05855 -2.05296 D41 -2.28426 0.00677 0.00000 -0.02974 -0.02932 -2.31358 D42 2.05971 -0.00165 0.00000 -0.06312 -0.06298 1.99673 D43 0.02974 0.00005 0.00000 -0.05710 -0.05694 -0.02720 D44 -0.49774 -0.00585 0.00000 0.05880 0.05895 -0.43879 D45 1.17982 -0.00017 0.00000 0.02188 0.02207 1.20189 D46 3.09969 -0.00374 0.00000 -0.01194 -0.01184 3.08786 D47 1.52774 -0.00361 0.00000 0.06875 0.06896 1.59670 D48 -3.07788 0.00206 0.00000 0.03183 0.03208 -3.04580 D49 -1.15801 -0.00150 0.00000 -0.00200 -0.00183 -1.15984 D50 -2.78737 -0.00077 0.00000 0.07930 0.07935 -2.70801 D51 -1.10980 0.00491 0.00000 0.04238 0.04247 -1.06733 D52 0.81007 0.00134 0.00000 0.00855 0.00857 0.81863 D53 0.95852 0.00458 0.00000 0.04082 0.04089 0.99942 D54 -1.03253 0.00311 0.00000 0.04925 0.04872 -0.98382 D55 -2.98880 -0.00137 0.00000 -0.00114 -0.00180 -2.99060 D56 -1.09801 -0.00141 0.00000 0.01777 0.01818 -1.07983 D57 -3.08906 -0.00288 0.00000 0.02620 0.02600 -3.06306 D58 1.23786 -0.00736 0.00000 -0.02419 -0.02452 1.21334 D59 3.09467 0.00217 0.00000 0.03650 0.03700 3.13167 D60 1.10362 0.00070 0.00000 0.04494 0.04482 1.14844 D61 -0.85265 -0.00379 0.00000 -0.00546 -0.00570 -0.85834 D62 0.02302 0.00000 0.00000 -0.03668 -0.03648 -0.01346 D63 -1.97346 0.00414 0.00000 0.01405 0.01396 -1.95949 D64 1.49138 0.00708 0.00000 0.14993 0.14235 1.63372 D65 2.01130 -0.00401 0.00000 -0.06788 -0.06825 1.94305 D66 0.01482 0.00013 0.00000 -0.01716 -0.01781 -0.00299 D67 -2.80353 0.00307 0.00000 0.11872 0.11057 -2.69296 D68 -1.63171 -0.00614 0.00000 -0.01807 -0.01674 -1.64844 D69 2.65500 -0.00200 0.00000 0.03266 0.03370 2.68870 D70 -0.16335 0.00094 0.00000 0.16854 0.16209 -0.00127 D71 2.03395 -0.00235 0.00000 -0.01959 -0.02167 2.01227 D72 -1.13758 -0.00246 0.00000 -0.01914 -0.01966 -1.15724 D73 -0.00499 -0.00055 0.00000 0.00766 0.00766 0.00267 D74 3.10667 -0.00066 0.00000 0.00811 0.00968 3.11634 D75 -2.76310 0.00450 0.00000 -0.00462 -0.00780 -2.77090 D76 0.34855 0.00439 0.00000 -0.00417 -0.00579 0.34277 D77 -2.03627 0.00320 0.00000 0.02975 0.02884 -2.00743 D78 1.13143 0.00325 0.00000 0.02729 0.02865 1.16008 D79 -0.02059 0.00037 0.00000 0.02215 0.02304 0.00245 D80 -3.13608 0.00042 0.00000 0.01969 0.02285 -3.11322 D81 2.88918 -0.00427 0.00000 -0.10751 -0.11652 2.77266 D82 -0.22630 -0.00422 0.00000 -0.10997 -0.11671 -0.34302 D83 0.01749 -0.00082 0.00000 -0.01751 -0.01825 -0.00076 D84 3.13687 -0.00065 0.00000 -0.01490 -0.01758 3.11929 D85 -0.00794 0.00082 0.00000 0.00621 0.00682 -0.00112 D86 -3.12387 0.00066 0.00000 0.00503 0.00436 -3.11951 Item Value Threshold Converged? Maximum Force 0.015190 0.000450 NO RMS Force 0.004814 0.000300 NO Maximum Displacement 0.298179 0.001800 NO RMS Displacement 0.048637 0.001200 NO Predicted change in Energy=-1.643598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492489 -1.005878 0.699345 2 6 0 1.492967 -0.998180 -0.693496 3 6 0 0.372102 -1.431021 -1.398015 4 6 0 -0.523942 -2.441915 -0.766475 5 6 0 -0.539123 -2.433757 0.757895 6 6 0 0.370778 -1.442833 1.398721 7 6 0 -0.828485 0.207624 0.704149 8 6 0 -0.836808 0.202637 -0.692502 9 6 0 -0.082161 1.419466 -1.131073 10 8 0 0.362251 2.121620 -0.007715 11 6 0 -0.065178 1.425086 1.125541 12 8 0 0.172321 1.883715 -2.230314 13 8 0 0.205976 1.894636 2.218555 14 1 0 2.402868 -0.776963 1.270936 15 1 0 2.403044 -0.760993 -1.261981 16 1 0 0.344394 -1.351602 -2.493699 17 1 0 -0.054282 -3.409494 -1.109033 18 1 0 -1.559540 -2.438698 -1.182213 19 1 0 -0.104185 -3.411799 1.116661 20 1 0 -1.582166 -2.397926 1.153504 21 1 0 0.344768 -1.375948 2.495368 22 1 0 -1.508414 -0.220519 1.443436 23 1 0 -1.527526 -0.233246 -1.417593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392862 0.000000 3 C 2.415561 1.392852 0.000000 4 C 2.876947 2.481455 1.491189 0.000000 5 C 2.483891 2.880418 2.546323 1.524467 0.000000 6 C 1.392226 2.415450 2.796761 2.546912 1.490137 7 C 2.619070 2.965892 2.923296 3.045577 2.657727 8 C 2.970416 2.621034 2.151291 2.664022 3.023713 9 C 3.422316 2.918478 2.898774 3.903636 4.315593 10 O 3.399796 3.388505 3.815008 4.710298 4.706388 11 C 2.918485 3.407188 3.836261 4.329421 3.905183 12 O 4.321515 3.522958 3.423464 4.619381 5.298689 13 O 3.517967 4.301717 4.916011 5.314965 4.628572 14 H 1.099049 2.176201 3.416885 3.935648 3.415184 15 H 2.176207 1.098941 2.142934 3.411491 3.941368 16 H 3.410744 2.164453 1.098907 2.219480 3.539000 17 H 3.382322 2.895011 2.044425 1.128777 2.161609 18 H 3.861103 3.410533 2.189343 1.115936 2.192098 19 H 2.917530 3.413667 3.236345 2.159415 1.128916 20 H 3.405520 3.850604 3.356236 2.192737 1.116123 21 H 2.163311 3.410268 3.893869 3.539854 2.217891 22 H 3.189965 3.765571 3.616006 3.284432 2.511557 23 H 3.768140 3.198878 2.245804 2.511843 3.248375 6 7 8 9 10 6 C 0.000000 7 C 2.155149 0.000000 8 C 2.922165 1.396685 0.000000 9 C 3.846787 2.322413 1.497501 0.000000 10 O 3.831900 2.363891 2.364143 1.397303 0.000000 11 C 2.913699 1.497472 2.322730 2.256685 1.397185 12 O 4.926987 3.524481 2.491833 1.220089 2.243350 13 O 3.440637 2.491895 3.524842 3.395411 2.243261 14 H 2.142219 3.425244 3.912826 4.095036 3.768401 15 H 3.416774 3.904697 3.427759 3.308743 3.747996 16 H 3.893578 3.746072 2.656164 3.117293 4.271265 17 H 3.215161 4.119535 3.719320 4.829092 5.655053 18 H 3.373291 3.331039 2.781871 4.131670 5.086180 19 H 2.044988 3.714162 4.107793 5.328595 5.665731 20 H 2.187767 2.749336 3.275092 4.694869 5.055243 21 H 1.098993 2.663210 3.748409 4.598662 4.301013 22 H 2.242189 1.091859 2.278672 3.369250 3.330291 23 H 3.605313 2.277019 1.092174 2.214189 3.332328 11 12 13 14 15 11 C 0.000000 12 O 3.395366 0.000000 13 O 1.220115 4.449010 0.000000 14 H 3.310802 4.930852 3.586329 0.000000 15 H 4.070788 3.592809 4.898326 2.532968 0.000000 16 H 4.580026 3.250578 5.723858 4.328973 2.470625 17 H 5.326031 5.415412 6.266927 4.316487 3.616131 18 H 4.742117 4.772956 5.784466 4.947725 4.303850 19 H 4.837051 6.270659 5.428501 3.640258 4.355560 20 H 4.113083 5.732443 4.770521 4.303697 4.939232 21 H 3.144880 5.743450 3.285210 2.468560 4.328087 22 H 2.211787 4.555119 2.830869 3.954429 4.786532 23 H 3.369875 2.833994 4.555709 4.792892 3.968893 16 17 18 19 20 16 H 0.000000 17 H 2.512203 0.000000 18 H 2.554748 1.792653 0.000000 19 H 4.180949 2.226254 2.889604 0.000000 20 H 4.255410 2.911490 2.336183 1.792687 0.000000 21 H 4.989127 4.157675 4.275563 2.499417 2.560882 22 H 4.495918 4.335801 3.437582 3.501844 2.197863 23 H 2.431626 3.514856 2.218207 4.307150 3.361453 21 22 23 21 H 0.000000 22 H 2.424018 0.000000 23 H 4.485814 2.861122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886376 -0.708891 1.400904 2 6 0 0.877568 0.683913 1.410147 3 6 0 1.336358 1.395913 0.304432 4 6 0 2.368754 0.770803 -0.571376 5 6 0 2.362165 -0.753443 -0.596538 6 6 0 1.350411 -1.400748 0.285423 7 6 0 -0.271638 -0.699519 -0.948233 8 6 0 -0.267559 0.697159 -0.947463 9 6 0 -1.502320 1.130084 -0.219142 10 8 0 -2.213945 0.003438 0.201234 11 6 0 -1.506556 -1.126596 -0.216795 12 8 0 -1.973353 2.227366 0.031293 13 8 0 -1.981551 -2.221634 0.036098 14 1 0 0.636350 -1.286481 2.301895 15 1 0 0.618377 1.246372 2.317963 16 1 0 1.256753 2.491701 0.281884 17 1 0 3.324631 1.110946 -0.076665 18 1 0 2.389813 1.193201 -1.604066 19 1 0 3.329882 -1.114379 -0.140797 20 1 0 2.351437 -1.142348 -1.642659 21 1 0 1.285030 -2.497248 0.250787 22 1 0 0.173122 -1.434139 -1.622532 23 1 0 0.184038 1.426962 -1.622956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2610885 0.8495733 0.6392751 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.8156455990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.008178 0.002813 -0.009660 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.370590067074E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005810008 -0.018023119 0.011199585 2 6 0.005631083 -0.017869449 -0.011654431 3 6 0.003576399 0.004601693 0.016170947 4 6 0.008893596 -0.007629316 -0.000227744 5 6 0.008575226 -0.009417956 0.000204809 6 6 0.003799523 0.005320962 -0.015953159 7 6 -0.003622188 0.009338018 0.006813367 8 6 -0.003973352 0.009205660 -0.006658160 9 6 -0.004172739 -0.008525359 -0.008001802 10 8 0.006403911 0.010115307 -0.000181136 11 6 -0.004144619 -0.008416069 0.008143297 12 8 0.002205442 0.003247403 0.000245152 13 8 0.002219322 0.003201614 -0.000351248 14 1 0.000430377 0.010780790 -0.001373964 15 1 0.000404144 0.010825805 0.001444767 16 1 -0.002354446 0.001959075 -0.000808785 17 1 -0.003706281 -0.005814619 0.001410754 18 1 -0.001716401 0.004295786 0.000129909 19 1 -0.003858358 -0.005675265 -0.001306641 20 1 -0.001597915 0.004178498 -0.000224783 21 1 -0.002411052 0.002019694 0.000856061 22 1 -0.008382165 0.001123522 -0.004960199 23 1 -0.008009517 0.001157325 0.005083404 ------------------------------------------------------------------- Cartesian Forces: Max 0.018023119 RMS 0.006834571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012724462 RMS 0.003246187 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09313 -0.00052 0.00322 0.00663 0.00927 Eigenvalues --- 0.01091 0.01164 0.01229 0.01404 0.01850 Eigenvalues --- 0.02229 0.02247 0.02461 0.02601 0.02621 Eigenvalues --- 0.02993 0.03248 0.03794 0.03952 0.04141 Eigenvalues --- 0.04290 0.04556 0.04684 0.05066 0.06709 Eigenvalues --- 0.07204 0.08285 0.08951 0.09170 0.09828 Eigenvalues --- 0.10722 0.11139 0.11351 0.13670 0.14394 Eigenvalues --- 0.14719 0.15965 0.17168 0.17393 0.18165 Eigenvalues --- 0.26190 0.31375 0.32486 0.34058 0.34393 Eigenvalues --- 0.35346 0.35642 0.36391 0.37220 0.37421 Eigenvalues --- 0.37625 0.38389 0.38504 0.42753 0.43630 Eigenvalues --- 0.43757 0.52622 0.52991 0.53701 0.62349 Eigenvalues --- 0.71306 1.17705 1.18455 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D11 D5 1 -0.50386 -0.49658 0.26179 -0.15794 0.15734 D17 D44 R4 R2 D64 1 0.15099 -0.15061 0.14110 0.14029 0.13828 RFO step: Lambda0=2.191415331D-04 Lambda=-1.97646891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.07821388 RMS(Int)= 0.00624558 Iteration 2 RMS(Cart)= 0.00678620 RMS(Int)= 0.00121907 Iteration 3 RMS(Cart)= 0.00006178 RMS(Int)= 0.00121747 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00121747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63213 0.00293 0.00000 0.01208 0.01351 2.64564 R2 2.63093 -0.00069 0.00000 -0.01237 -0.01162 2.61931 R3 2.07690 0.00189 0.00000 0.00146 0.00146 2.07836 R4 2.63211 -0.00104 0.00000 -0.00804 -0.00741 2.62470 R5 2.07670 0.00192 0.00000 0.00072 0.00072 2.07742 R6 2.81794 0.00246 0.00000 -0.00180 -0.00214 2.81580 R7 4.06535 0.01258 0.00000 0.00172 0.00166 4.06701 R8 2.07663 0.00101 0.00000 0.00448 0.00448 2.08112 R9 2.88083 -0.00592 0.00000 -0.01429 -0.01504 2.86579 R10 2.13308 0.00301 0.00000 -0.00009 -0.00009 2.13299 R11 2.10881 0.00156 0.00000 0.00687 0.00687 2.11569 R12 2.81595 0.00309 0.00000 -0.00545 -0.00596 2.80999 R13 2.13334 0.00302 0.00000 0.00006 0.00006 2.13340 R14 2.10917 0.00155 0.00000 0.00891 0.00891 2.11807 R15 4.07264 0.01272 0.00000 0.11477 0.11444 4.18708 R16 2.07680 0.00103 0.00000 0.00375 0.00375 2.08055 R17 2.63935 -0.00022 0.00000 0.04311 0.04277 2.68213 R18 2.82981 0.00095 0.00000 -0.01801 -0.01820 2.81161 R19 2.06331 0.00142 0.00000 0.00015 0.00015 2.06346 R20 2.82987 0.00094 0.00000 -0.01088 -0.01055 2.81931 R21 2.06391 0.00123 0.00000 0.00285 0.00285 2.06676 R22 2.64052 0.00845 0.00000 0.01317 0.01318 2.65370 R23 2.30563 0.00147 0.00000 0.00104 0.00104 2.30668 R24 2.64030 0.00857 0.00000 0.01629 0.01598 2.65627 R25 2.30568 0.00141 0.00000 0.00076 0.00076 2.30645 A1 2.09942 -0.00280 0.00000 -0.01496 -0.01615 2.08327 A2 2.11605 -0.00208 0.00000 -0.01084 -0.01449 2.10156 A3 2.06178 0.00544 0.00000 0.04005 0.03633 2.09811 A4 2.09880 -0.00280 0.00000 -0.02257 -0.02397 2.07482 A5 2.11621 -0.00206 0.00000 -0.00648 -0.01013 2.10608 A6 2.06217 0.00542 0.00000 0.04360 0.03985 2.10202 A7 2.07145 0.00286 0.00000 0.00031 -0.00305 2.06841 A8 1.62117 0.00257 0.00000 0.05711 0.05779 1.67896 A9 2.09689 -0.00119 0.00000 -0.00103 0.00037 2.09726 A10 1.60904 0.00343 0.00000 0.04501 0.04433 1.65338 A11 2.04442 -0.00201 0.00000 -0.00664 -0.00518 2.03924 A12 1.83168 -0.00465 0.00000 -0.08204 -0.08196 1.74972 A13 2.01069 -0.00117 0.00000 -0.01750 -0.02192 1.98877 A14 1.77476 0.00601 0.00000 0.05751 0.05793 1.83269 A15 1.98002 -0.00264 0.00000 -0.03537 -0.03424 1.94578 A16 1.88829 -0.00155 0.00000 0.01221 0.01396 1.90226 A17 1.94257 0.00030 0.00000 -0.01181 -0.01306 1.92951 A18 1.84994 -0.00035 0.00000 0.00699 0.00720 1.85715 A19 2.01252 -0.00162 0.00000 -0.01081 -0.01494 1.99757 A20 1.88526 -0.00136 0.00000 0.00057 0.00083 1.88608 A21 1.94325 0.00042 0.00000 -0.00759 -0.00789 1.93537 A22 1.77644 0.00620 0.00000 0.07056 0.07258 1.84902 A23 1.97889 -0.00252 0.00000 -0.04431 -0.04456 1.93432 A24 1.84961 -0.00047 0.00000 0.00292 0.00337 1.85297 A25 2.07676 0.00279 0.00000 0.03341 0.03290 2.10966 A26 1.61690 0.00252 0.00000 0.01387 0.01378 1.63068 A27 2.09583 -0.00112 0.00000 0.00357 0.00302 2.09884 A28 1.60168 0.00349 0.00000 -0.00652 -0.00760 1.59408 A29 2.04333 -0.00201 0.00000 -0.01361 -0.01459 2.02875 A30 1.83570 -0.00468 0.00000 -0.06377 -0.06377 1.77193 A31 1.89955 -0.00247 0.00000 -0.04481 -0.04612 1.85342 A32 1.82170 -0.00195 0.00000 -0.00312 -0.00418 1.81752 A33 1.39795 0.00493 0.00000 0.03305 0.03302 1.43097 A34 1.86224 0.00211 0.00000 0.00310 0.00370 1.86594 A35 2.30765 -0.00443 0.00000 -0.04636 -0.04697 2.26068 A36 2.03274 0.00178 0.00000 0.05072 0.05091 2.08365 A37 1.90424 -0.00238 0.00000 0.00121 -0.00043 1.90381 A38 1.81092 -0.00199 0.00000 -0.07316 -0.07178 1.73914 A39 1.40463 0.00485 0.00000 0.09078 0.09334 1.49797 A40 1.86185 0.00214 0.00000 -0.00399 -0.00491 1.85693 A41 2.30376 -0.00437 0.00000 -0.06145 -0.06262 2.24114 A42 2.03595 0.00172 0.00000 0.05191 0.05350 2.08946 A43 1.91044 -0.00150 0.00000 -0.00138 -0.00096 1.90948 A44 2.31605 0.00495 0.00000 0.02509 0.02484 2.34089 A45 2.05644 -0.00345 0.00000 -0.02341 -0.02367 2.03276 A46 1.87997 -0.00123 0.00000 0.00562 0.00540 1.88537 A47 1.91028 -0.00152 0.00000 -0.00344 -0.00375 1.90653 A48 2.31617 0.00496 0.00000 0.02842 0.02857 2.34474 A49 2.05643 -0.00344 0.00000 -0.02501 -0.02483 2.03160 D1 -0.00293 0.00001 0.00000 -0.00763 -0.00780 -0.01073 D2 -3.02483 -0.00595 0.00000 -0.15501 -0.15193 3.10643 D3 3.01968 0.00596 0.00000 0.13756 0.13467 -3.12884 D4 -0.00222 0.00001 0.00000 -0.00982 -0.00945 -0.01167 D5 0.47820 0.00354 0.00000 -0.00439 -0.00449 0.47371 D6 -1.15354 -0.00209 0.00000 -0.00733 -0.00662 -1.16016 D7 -3.06024 0.00214 0.00000 0.05847 0.05935 -3.00089 D8 -2.54805 -0.00175 0.00000 -0.14186 -0.14327 -2.69133 D9 2.10339 -0.00738 0.00000 -0.14479 -0.14540 1.95800 D10 0.19670 -0.00316 0.00000 -0.07900 -0.07943 0.11726 D11 -0.48814 -0.00349 0.00000 -0.07488 -0.07456 -0.56270 D12 1.15394 0.00211 0.00000 0.00815 0.00817 1.16211 D13 3.05884 -0.00207 0.00000 -0.05315 -0.05237 3.00647 D14 2.53740 0.00180 0.00000 0.06479 0.06586 2.60326 D15 -2.10370 0.00740 0.00000 0.14782 0.14859 -1.95511 D16 -0.19881 0.00322 0.00000 0.08652 0.08805 -0.11075 D17 0.48059 0.00377 0.00000 0.17047 0.17156 0.65215 D18 -1.55662 0.00239 0.00000 0.12771 0.12852 -1.42810 D19 2.74817 0.00050 0.00000 0.10185 0.10292 2.85109 D20 -1.16865 -0.00130 0.00000 0.08033 0.08097 -1.08768 D21 3.07731 -0.00268 0.00000 0.03758 0.03794 3.11525 D22 1.09892 -0.00457 0.00000 0.01172 0.01234 1.11126 D23 -3.05429 0.00254 0.00000 0.15063 0.15136 -2.90293 D24 1.19168 0.00116 0.00000 0.10787 0.10833 1.30001 D25 -0.78672 -0.00072 0.00000 0.08201 0.08273 -0.70398 D26 -0.97680 -0.00266 0.00000 0.06487 0.06503 -0.91177 D27 1.00275 -0.00218 0.00000 0.02545 0.02639 1.02914 D28 3.01494 0.00066 0.00000 0.10151 0.09911 3.11405 D29 1.09796 0.00066 0.00000 0.07280 0.07404 1.17199 D30 3.07751 0.00114 0.00000 0.03339 0.03540 3.11291 D31 -1.19349 0.00398 0.00000 0.10945 0.10812 -1.08537 D32 -3.11076 -0.00123 0.00000 0.06483 0.06573 -3.04502 D33 -1.13121 -0.00075 0.00000 0.02541 0.02709 -1.10411 D34 0.88098 0.00209 0.00000 0.10147 0.09982 0.98080 D35 -0.02791 0.00014 0.00000 -0.17545 -0.17383 -0.20174 D36 -2.00079 -0.00574 0.00000 -0.25715 -0.25614 -2.25693 D37 2.25847 -0.00459 0.00000 -0.25682 -0.25634 2.00212 D38 1.94385 0.00592 0.00000 -0.10609 -0.10527 1.83858 D39 -0.02903 0.00004 0.00000 -0.18778 -0.18758 -0.21661 D40 -2.05296 0.00119 0.00000 -0.18746 -0.18778 -2.24074 D41 -2.31358 0.00475 0.00000 -0.09694 -0.09564 -2.40922 D42 1.99673 -0.00113 0.00000 -0.17864 -0.17795 1.81878 D43 -0.02720 0.00001 0.00000 -0.17831 -0.17815 -0.20535 D44 -0.43879 -0.00383 0.00000 0.09916 0.09953 -0.33926 D45 1.20189 0.00119 0.00000 0.11374 0.11342 1.31531 D46 3.08786 -0.00263 0.00000 0.03472 0.03472 3.12258 D47 1.59670 -0.00231 0.00000 0.13947 0.14023 1.73693 D48 -3.04580 0.00272 0.00000 0.15405 0.15412 -2.89168 D49 -1.15984 -0.00111 0.00000 0.07503 0.07542 -1.08442 D50 -2.70801 -0.00042 0.00000 0.16413 0.16435 -2.54367 D51 -1.06733 0.00460 0.00000 0.17870 0.17823 -0.88910 D52 0.81863 0.00078 0.00000 0.09968 0.09953 0.91817 D53 0.99942 0.00259 0.00000 0.08586 0.08641 1.08582 D54 -0.98382 0.00220 0.00000 0.10305 0.10310 -0.88072 D55 -2.99060 -0.00078 0.00000 0.04368 0.04353 -2.94707 D56 -1.07983 -0.00061 0.00000 0.05196 0.05313 -1.02670 D57 -3.06306 -0.00100 0.00000 0.06916 0.06982 -2.99324 D58 1.21334 -0.00398 0.00000 0.00978 0.01025 1.22359 D59 3.13167 0.00123 0.00000 0.08013 0.08044 -3.07108 D60 1.14844 0.00084 0.00000 0.09733 0.09713 1.24557 D61 -0.85834 -0.00214 0.00000 0.03795 0.03756 -0.82079 D62 -0.01346 0.00003 0.00000 -0.08996 -0.08806 -0.10152 D63 -1.95949 0.00237 0.00000 -0.00418 -0.00347 -1.96296 D64 1.63372 0.00284 0.00000 0.01344 0.01246 1.64618 D65 1.94305 -0.00233 0.00000 -0.11275 -0.11182 1.83123 D66 -0.00299 0.00001 0.00000 -0.02697 -0.02722 -0.03021 D67 -2.69296 0.00047 0.00000 -0.00935 -0.01129 -2.70425 D68 -1.64844 -0.00284 0.00000 -0.07623 -0.07535 -1.72380 D69 2.68870 -0.00050 0.00000 0.00954 0.00924 2.69794 D70 -0.00127 -0.00003 0.00000 0.02717 0.02517 0.02391 D71 2.01227 -0.00278 0.00000 -0.02484 -0.02625 1.98602 D72 -1.15724 -0.00259 0.00000 -0.02652 -0.02731 -1.18455 D73 0.00267 -0.00001 0.00000 0.02574 0.02583 0.02850 D74 3.11634 0.00018 0.00000 0.02406 0.02477 3.14111 D75 -2.77090 0.00229 0.00000 0.02254 0.02141 -2.74949 D76 0.34277 0.00248 0.00000 0.02087 0.02035 0.36312 D77 -2.00743 0.00266 0.00000 0.05336 0.05270 -1.95473 D78 1.16008 0.00252 0.00000 0.03908 0.03896 1.19904 D79 0.00245 -0.00002 0.00000 0.02045 0.02038 0.02283 D80 -3.11322 -0.00016 0.00000 0.00617 0.00664 -3.10659 D81 2.77266 -0.00227 0.00000 -0.02539 -0.02703 2.74563 D82 -0.34302 -0.00240 0.00000 -0.03967 -0.04077 -0.38379 D83 -0.00076 0.00002 0.00000 -0.00420 -0.00428 -0.00504 D84 3.11929 0.00027 0.00000 0.00843 0.00749 3.12679 D85 -0.00112 -0.00001 0.00000 -0.01277 -0.01298 -0.01410 D86 -3.11951 -0.00031 0.00000 -0.01229 -0.01304 -3.13255 Item Value Threshold Converged? Maximum Force 0.012724 0.000450 NO RMS Force 0.003246 0.000300 NO Maximum Displacement 0.375452 0.001800 NO RMS Displacement 0.080476 0.001200 NO Predicted change in Energy=-1.299022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516892 -1.052190 0.724394 2 6 0 1.518817 -0.991071 -0.674283 3 6 0 0.384118 -1.396654 -1.365003 4 6 0 -0.447664 -2.489534 -0.787055 5 6 0 -0.558756 -2.444786 0.724717 6 6 0 0.383415 -1.501677 1.383486 7 6 0 -0.835372 0.237865 0.752681 8 6 0 -0.892950 0.187753 -0.664585 9 6 0 -0.123367 1.366267 -1.159219 10 8 0 0.399485 2.074635 -0.065220 11 6 0 0.000116 1.415831 1.110494 12 8 0 0.119478 1.818713 -2.266596 13 8 0 0.366817 1.913600 2.162835 14 1 0 2.397382 -0.726087 1.297107 15 1 0 2.393958 -0.607056 -1.217583 16 1 0 0.312731 -1.239596 -2.452686 17 1 0 0.073374 -3.444204 -1.088975 18 1 0 -1.464193 -2.522437 -1.255060 19 1 0 -0.302866 -3.468899 1.125006 20 1 0 -1.614146 -2.240436 1.041998 21 1 0 0.315122 -1.432013 2.480133 22 1 0 -1.526941 -0.172693 1.491263 23 1 0 -1.663306 -0.261316 -1.297851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400013 0.000000 3 C 2.401543 1.388932 0.000000 4 C 2.865294 2.474905 1.490058 0.000000 5 C 2.499527 2.895997 2.520818 1.516509 0.000000 6 C 1.386077 2.405050 2.750495 2.525431 1.486983 7 C 2.682944 3.014749 2.939964 3.155916 2.697020 8 C 3.045334 2.684463 2.152169 2.716826 2.995348 9 C 3.476691 2.913584 2.816668 3.887270 4.273512 10 O 3.413081 3.320002 3.706685 4.697908 4.686939 11 C 2.922467 3.359324 3.766379 4.364982 3.919889 12 O 4.375028 3.519729 3.349849 4.590390 5.252179 13 O 3.491088 4.220599 4.837739 5.362165 4.681923 14 H 1.099821 2.174504 3.404367 3.943064 3.467031 15 H 2.176847 1.099324 2.164406 3.435679 3.983504 16 H 3.402787 2.163129 1.101280 2.216951 3.508257 17 H 3.330733 2.877349 2.089310 1.128731 2.165157 18 H 3.868686 3.403048 2.166963 1.119573 2.178386 19 H 3.051637 3.563088 3.311539 2.153160 1.128945 20 H 3.363955 3.784440 3.240167 2.183613 1.120836 21 H 2.161282 3.404945 3.845917 3.517770 2.207002 22 H 3.259835 3.825699 3.648079 3.423934 2.585998 23 H 3.850794 3.323745 2.342103 2.589141 3.174642 6 7 8 9 10 6 C 0.000000 7 C 2.215708 0.000000 8 C 2.945824 1.419320 0.000000 9 C 3.866171 2.331438 1.491917 0.000000 10 O 3.858628 2.359567 2.364308 1.404276 0.000000 11 C 2.955215 1.487842 2.335947 2.273610 1.405640 12 O 4.941431 3.539329 2.500296 1.220641 2.233820 13 O 3.503110 2.498376 3.543990 3.402336 2.234106 14 H 2.159875 3.417060 3.938226 4.094588 3.700212 15 H 3.407079 3.876132 3.426557 3.199114 3.535155 16 H 3.845764 3.711524 2.586174 2.941728 4.085541 17 H 3.159526 4.216059 3.782196 4.815005 5.622455 18 H 3.378984 3.470693 2.831980 4.114489 5.101184 19 H 2.099466 3.763281 4.113628 5.350582 5.713204 20 H 2.156995 2.613842 3.054284 4.480634 4.888811 21 H 1.100978 2.663873 3.737958 4.611673 4.333881 22 H 2.329651 1.091938 2.275862 3.370974 3.344284 23 H 3.594041 2.267011 1.093680 2.244918 3.351291 11 12 13 14 15 11 C 0.000000 12 O 3.403131 0.000000 13 O 1.220518 4.437345 0.000000 14 H 3.220174 4.936074 3.441021 0.000000 15 H 3.904163 3.486838 4.678699 2.517507 0.000000 16 H 4.454804 3.070054 5.590045 4.320926 2.501418 17 H 5.335070 5.393256 6.274269 4.299134 3.667568 18 H 4.821826 4.730412 5.891776 4.965097 4.307600 19 H 4.894139 6.296044 5.522396 3.852787 4.577196 20 H 3.997351 5.516243 4.736719 4.295426 4.882472 21 H 3.175745 5.756469 3.361024 2.496736 4.321483 22 H 2.236134 4.560471 2.896540 3.967902 4.785390 23 H 3.373414 2.905737 4.563771 4.841384 4.072759 16 17 18 19 20 16 H 0.000000 17 H 2.603324 0.000000 18 H 2.497488 1.800376 0.000000 19 H 4.260121 2.245858 2.812328 0.000000 20 H 4.114287 2.972849 2.319157 1.798740 0.000000 21 H 4.936571 4.104374 4.278628 2.523327 2.538474 22 H 4.480782 4.463343 3.614903 3.535177 2.117783 23 H 2.489056 3.631868 2.270274 4.243774 3.065000 21 22 23 21 H 0.000000 22 H 2.440686 0.000000 23 H 4.422428 2.793852 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912355 -0.794912 1.384195 2 6 0 0.836964 0.601350 1.453512 3 6 0 1.271090 1.351276 0.368027 4 6 0 2.395499 0.824962 -0.455969 5 6 0 2.369678 -0.679716 -0.643260 6 6 0 1.404070 -1.392751 0.234407 7 6 0 -0.302486 -0.716922 -1.006676 8 6 0 -0.265019 0.701830 -0.992276 9 6 0 -1.472204 1.147302 -0.237243 10 8 0 -2.185537 0.022532 0.207772 11 6 0 -1.502521 -1.126087 -0.228104 12 8 0 -1.943342 2.237254 0.045600 13 8 0 -2.000869 -2.199652 0.069841 14 1 0 0.564483 -1.413617 2.224311 15 1 0 0.420015 1.096995 2.341771 16 1 0 1.105294 2.439774 0.345667 17 1 0 3.330130 1.108717 0.109698 18 1 0 2.455691 1.343357 -1.446467 19 1 0 3.389231 -1.083446 -0.374873 20 1 0 2.201970 -0.945702 -1.719085 21 1 0 1.347768 -2.485185 0.109625 22 1 0 0.137188 -1.416528 -1.720516 23 1 0 0.201659 1.376575 -1.715510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578518 0.8484841 0.6432734 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.7496123685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.013500 0.001890 -0.000879 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480666368500E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002973903 -0.009293527 0.004682557 2 6 0.003443660 -0.007290671 -0.004662531 3 6 0.004746103 -0.001613328 0.003033742 4 6 0.001666116 -0.001480643 -0.003918895 5 6 0.002158493 -0.007715264 0.003943813 6 6 0.004223806 0.003327062 -0.005017562 7 6 -0.002701133 0.001663090 -0.018735265 8 6 -0.003273634 0.008312070 0.020202847 9 6 -0.001023704 -0.002744147 -0.002313389 10 8 0.002413111 0.002631321 -0.000298579 11 6 -0.001964501 -0.001520617 0.001954694 12 8 0.000292769 0.000546605 -0.000345092 13 8 0.000682878 0.000489310 0.000218763 14 1 -0.000817761 0.005133728 -0.000181081 15 1 -0.000947626 0.005617362 0.000763180 16 1 -0.001128448 0.000819071 -0.000076533 17 1 -0.001792938 -0.001602178 0.000533910 18 1 -0.000937967 0.001545124 0.000088661 19 1 -0.001630379 -0.000740189 0.000156189 20 1 -0.000795520 0.000467850 -0.000539255 21 1 -0.000799717 0.001149601 0.000259482 22 1 -0.003170722 0.001542661 -0.003143241 23 1 -0.001616789 0.000755707 0.003393586 ------------------------------------------------------------------- Cartesian Forces: Max 0.020202847 RMS 0.004495124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017794545 RMS 0.002158648 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09221 -0.00073 0.00395 0.00669 0.00926 Eigenvalues --- 0.01086 0.01162 0.01289 0.01388 0.01854 Eigenvalues --- 0.02226 0.02234 0.02551 0.02597 0.02671 Eigenvalues --- 0.02978 0.03237 0.03768 0.03942 0.04142 Eigenvalues --- 0.04276 0.04548 0.04680 0.05049 0.06627 Eigenvalues --- 0.07190 0.08255 0.08866 0.09109 0.09750 Eigenvalues --- 0.10037 0.10920 0.11105 0.13477 0.14372 Eigenvalues --- 0.14642 0.15813 0.17007 0.17604 0.18150 Eigenvalues --- 0.26134 0.31421 0.32485 0.34077 0.34317 Eigenvalues --- 0.35340 0.35628 0.36385 0.37218 0.37384 Eigenvalues --- 0.37619 0.38378 0.38495 0.42712 0.43501 Eigenvalues --- 0.43643 0.52589 0.52900 0.53570 0.62259 Eigenvalues --- 0.71304 1.17705 1.18452 Eigenvectors required to have negative eigenvalues: R15 R7 R17 D44 D5 1 -0.50452 -0.50274 0.25205 -0.16316 0.16057 D11 R4 R2 D8 D17 1 -0.14870 0.14333 0.14123 0.14088 0.13325 RFO step: Lambda0=1.186995308D-03 Lambda=-7.12632913D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07556080 RMS(Int)= 0.00352429 Iteration 2 RMS(Cart)= 0.00423146 RMS(Int)= 0.00085688 Iteration 3 RMS(Cart)= 0.00001443 RMS(Int)= 0.00085675 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64564 0.00138 0.00000 0.00259 0.00339 2.64903 R2 2.61931 -0.00091 0.00000 -0.00362 -0.00347 2.61584 R3 2.07836 0.00077 0.00000 -0.00047 -0.00047 2.07789 R4 2.62470 0.00014 0.00000 0.00124 0.00185 2.62655 R5 2.07742 0.00083 0.00000 -0.00064 -0.00064 2.07678 R6 2.81580 0.00156 0.00000 0.00035 0.00051 2.81631 R7 4.06701 0.00868 0.00000 0.01199 0.01161 4.07863 R8 2.08112 0.00027 0.00000 0.00126 0.00126 2.08238 R9 2.86579 0.00002 0.00000 0.01158 0.01169 2.87748 R10 2.13299 0.00038 0.00000 -0.00322 -0.00322 2.12977 R11 2.11569 0.00077 0.00000 0.00411 0.00411 2.11980 R12 2.80999 0.00280 0.00000 0.00496 0.00491 2.81490 R13 2.13340 0.00036 0.00000 -0.00357 -0.00357 2.12983 R14 2.11807 0.00068 0.00000 0.00220 0.00220 2.12027 R15 4.18708 0.00755 0.00000 0.01147 0.01130 4.19838 R16 2.08055 0.00038 0.00000 0.00169 0.00169 2.08223 R17 2.68213 -0.01779 0.00000 -0.01979 -0.02103 2.66110 R18 2.81161 0.00093 0.00000 -0.00045 -0.00052 2.81109 R19 2.06346 -0.00070 0.00000 -0.00212 -0.00212 2.06134 R20 2.81931 0.00039 0.00000 -0.00355 -0.00365 2.81566 R21 2.06676 -0.00114 0.00000 -0.00045 -0.00045 2.06631 R22 2.65370 0.00066 0.00000 0.00545 0.00570 2.65939 R23 2.30668 0.00057 0.00000 -0.00044 -0.00044 2.30624 R24 2.65627 0.00095 0.00000 0.00524 0.00551 2.66178 R25 2.30645 0.00059 0.00000 0.00025 0.00025 2.30670 A1 2.08327 -0.00127 0.00000 -0.00962 -0.01077 2.07250 A2 2.10156 -0.00028 0.00000 -0.00521 -0.00685 2.09470 A3 2.09811 0.00148 0.00000 0.01272 0.01093 2.10904 A4 2.07482 -0.00161 0.00000 -0.00580 -0.00679 2.06803 A5 2.10608 -0.00027 0.00000 -0.00687 -0.00909 2.09699 A6 2.10202 0.00181 0.00000 0.01027 0.00798 2.11000 A7 2.06841 0.00214 0.00000 0.02349 0.02292 2.09133 A8 1.67896 -0.00106 0.00000 0.00489 0.00526 1.68422 A9 2.09726 -0.00026 0.00000 0.00041 0.00006 2.09732 A10 1.65338 0.00167 0.00000 -0.00245 -0.00364 1.64974 A11 2.03924 -0.00175 0.00000 -0.01079 -0.01033 2.02891 A12 1.74972 -0.00077 0.00000 -0.03291 -0.03280 1.71692 A13 1.98877 -0.00103 0.00000 0.00405 0.00006 1.98883 A14 1.83269 0.00183 0.00000 0.03669 0.03822 1.87091 A15 1.94578 -0.00018 0.00000 -0.02775 -0.02717 1.91861 A16 1.90226 0.00036 0.00000 -0.00279 -0.00248 1.89977 A17 1.92951 -0.00059 0.00000 -0.01529 -0.01417 1.91534 A18 1.85715 -0.00020 0.00000 0.00893 0.00867 1.86582 A19 1.99757 -0.00181 0.00000 -0.00608 -0.01041 1.98717 A20 1.88608 0.00133 0.00000 0.02114 0.02245 1.90853 A21 1.93537 -0.00080 0.00000 -0.02345 -0.02289 1.91248 A22 1.84902 0.00214 0.00000 0.01972 0.02035 1.86937 A23 1.93432 0.00000 0.00000 -0.01610 -0.01494 1.91938 A24 1.85297 -0.00059 0.00000 0.00967 0.00940 1.86237 A25 2.10966 0.00230 0.00000 -0.00175 -0.00401 2.10565 A26 1.63068 -0.00048 0.00000 0.02563 0.02610 1.65678 A27 2.09884 -0.00064 0.00000 0.00064 0.00117 2.10001 A28 1.59408 0.00163 0.00000 0.03468 0.03433 1.62841 A29 2.02875 -0.00168 0.00000 -0.00386 -0.00235 2.02639 A30 1.77193 -0.00088 0.00000 -0.04558 -0.04557 1.72636 A31 1.85342 0.00103 0.00000 0.01095 0.00905 1.86247 A32 1.81752 -0.00268 0.00000 -0.06970 -0.06863 1.74889 A33 1.43097 0.00175 0.00000 0.04849 0.05018 1.48115 A34 1.86594 0.00185 0.00000 0.00046 0.00054 1.86648 A35 2.26068 -0.00221 0.00000 -0.03319 -0.03430 2.22639 A36 2.08365 0.00003 0.00000 0.03298 0.03422 2.11787 A37 1.90381 0.00084 0.00000 -0.01015 -0.01147 1.89234 A38 1.73914 -0.00292 0.00000 -0.01211 -0.01165 1.72750 A39 1.49797 0.00149 0.00000 0.06221 0.06320 1.56117 A40 1.85693 0.00274 0.00000 0.01019 0.01054 1.86747 A41 2.24114 -0.00251 0.00000 -0.06176 -0.06226 2.17888 A42 2.08946 -0.00024 0.00000 0.03157 0.03086 2.12032 A43 1.90948 -0.00039 0.00000 -0.00667 -0.00706 1.90242 A44 2.34089 0.00067 0.00000 0.01053 0.01071 2.35160 A45 2.03276 -0.00029 0.00000 -0.00392 -0.00374 2.02903 A46 1.88537 -0.00407 0.00000 -0.00134 -0.00139 1.88397 A47 1.90653 -0.00012 0.00000 -0.00174 -0.00211 1.90442 A48 2.34474 0.00073 0.00000 0.00930 0.00944 2.35418 A49 2.03160 -0.00061 0.00000 -0.00721 -0.00707 2.02453 D1 -0.01073 -0.00010 0.00000 0.02427 0.02432 0.01359 D2 3.10643 -0.00337 0.00000 -0.08777 -0.08700 3.01943 D3 -3.12884 0.00324 0.00000 0.12695 0.12606 -3.00278 D4 -0.01167 -0.00002 0.00000 0.01491 0.01473 0.00306 D5 0.47371 0.00214 0.00000 0.05812 0.05784 0.53155 D6 -1.16016 0.00029 0.00000 0.00229 0.00238 -1.15777 D7 -3.00089 0.00176 0.00000 0.03995 0.03966 -2.96123 D8 -2.69133 -0.00122 0.00000 -0.04460 -0.04501 -2.73634 D9 1.95800 -0.00307 0.00000 -0.10043 -0.10046 1.85753 D10 0.11726 -0.00160 0.00000 -0.06277 -0.06319 0.05407 D11 -0.56270 -0.00169 0.00000 -0.00552 -0.00521 -0.56791 D12 1.16211 0.00006 0.00000 -0.00102 -0.00179 1.16032 D13 3.00647 -0.00159 0.00000 -0.03694 -0.03740 2.96907 D14 2.60326 0.00160 0.00000 0.10650 0.10722 2.71048 D15 -1.95511 0.00335 0.00000 0.11100 0.11064 -1.84447 D16 -0.11075 0.00170 0.00000 0.07508 0.07503 -0.03572 D17 0.65215 0.00147 0.00000 -0.09681 -0.09730 0.55485 D18 -1.42810 0.00040 0.00000 -0.11979 -0.12016 -1.54826 D19 2.85109 -0.00031 0.00000 -0.13750 -0.13806 2.71303 D20 -1.08768 0.00136 0.00000 -0.10520 -0.10540 -1.19308 D21 3.11525 0.00029 0.00000 -0.12818 -0.12826 2.98700 D22 1.11126 -0.00042 0.00000 -0.14589 -0.14616 0.96510 D23 -2.90293 0.00170 0.00000 -0.06405 -0.06421 -2.96713 D24 1.30001 0.00063 0.00000 -0.08703 -0.08706 1.21294 D25 -0.70398 -0.00008 0.00000 -0.10474 -0.10497 -0.80895 D26 -0.91177 -0.00170 0.00000 -0.07653 -0.07706 -0.98883 D27 1.02914 0.00031 0.00000 -0.07377 -0.07399 0.95515 D28 3.11405 0.00026 0.00000 -0.03232 -0.03273 3.08133 D29 1.17199 0.00060 0.00000 -0.05227 -0.05352 1.11847 D30 3.11291 0.00261 0.00000 -0.04952 -0.05045 3.06246 D31 -1.08537 0.00256 0.00000 -0.00807 -0.00919 -1.09456 D32 -3.04502 -0.00094 0.00000 -0.07036 -0.07084 -3.11586 D33 -1.10411 0.00107 0.00000 -0.06761 -0.06776 -1.17188 D34 0.98080 0.00102 0.00000 -0.02615 -0.02650 0.95430 D35 -0.20174 0.00088 0.00000 0.16850 0.16763 -0.03412 D36 -2.25693 -0.00163 0.00000 0.13295 0.13280 -2.12413 D37 2.00212 -0.00126 0.00000 0.12185 0.12131 2.12344 D38 1.83858 0.00278 0.00000 0.21508 0.21417 2.05275 D39 -0.21661 0.00028 0.00000 0.17953 0.17934 -0.03727 D40 -2.24074 0.00065 0.00000 0.16843 0.16786 -2.07288 D41 -2.40922 0.00242 0.00000 0.21549 0.21515 -2.19407 D42 1.81878 -0.00009 0.00000 0.17994 0.18032 1.99910 D43 -0.20535 0.00029 0.00000 0.16884 0.16884 -0.03651 D44 -0.33926 -0.00238 0.00000 -0.15683 -0.15707 -0.49633 D45 1.31531 -0.00179 0.00000 -0.10616 -0.10628 1.20903 D46 3.12258 -0.00218 0.00000 -0.14016 -0.14028 2.98229 D47 1.73693 -0.00032 0.00000 -0.12074 -0.12124 1.61569 D48 -2.89168 0.00028 0.00000 -0.07008 -0.07045 -2.96214 D49 -1.08442 -0.00011 0.00000 -0.10407 -0.10445 -1.18887 D50 -2.54367 0.00016 0.00000 -0.10639 -0.10647 -2.65013 D51 -0.88910 0.00076 0.00000 -0.05572 -0.05568 -0.94478 D52 0.91817 0.00037 0.00000 -0.08972 -0.08968 0.82849 D53 1.08582 0.00159 0.00000 -0.06609 -0.06606 1.01976 D54 -0.88072 0.00025 0.00000 -0.04165 -0.04200 -0.92271 D55 -2.94707 -0.00021 0.00000 -0.08753 -0.08686 -3.03393 D56 -1.02670 -0.00083 0.00000 -0.06887 -0.06818 -1.09488 D57 -2.99324 -0.00217 0.00000 -0.04443 -0.04411 -3.03734 D58 1.22359 -0.00263 0.00000 -0.09030 -0.08897 1.13462 D59 -3.07108 0.00062 0.00000 -0.06731 -0.06715 -3.13823 D60 1.24557 -0.00072 0.00000 -0.04287 -0.04308 1.20249 D61 -0.82079 -0.00118 0.00000 -0.08874 -0.08795 -0.90873 D62 -0.10152 0.00038 0.00000 0.08527 0.08492 -0.01660 D63 -1.96296 0.00212 0.00000 0.09861 0.09819 -1.86477 D64 1.64618 0.00191 0.00000 0.13113 0.12932 1.77551 D65 1.83123 -0.00140 0.00000 0.01158 0.01178 1.84301 D66 -0.03021 0.00033 0.00000 0.02491 0.02505 -0.00516 D67 -2.70425 0.00012 0.00000 0.05743 0.05619 -2.64807 D68 -1.72380 -0.00208 0.00000 0.02221 0.02318 -1.70061 D69 2.69794 -0.00034 0.00000 0.03554 0.03645 2.73440 D70 0.02391 -0.00055 0.00000 0.06806 0.06759 0.09149 D71 1.98602 0.00013 0.00000 -0.04415 -0.04467 1.94135 D72 -1.18455 0.00035 0.00000 -0.02830 -0.02864 -1.21319 D73 0.02850 -0.00060 0.00000 -0.02654 -0.02650 0.00201 D74 3.14111 -0.00038 0.00000 -0.01069 -0.01047 3.13064 D75 -2.74949 0.00069 0.00000 -0.01828 -0.01842 -2.76791 D76 0.36312 0.00091 0.00000 -0.00243 -0.00239 0.36073 D77 -1.95473 -0.00056 0.00000 -0.00334 -0.00224 -1.95697 D78 1.19904 -0.00032 0.00000 0.00390 0.00509 1.20413 D79 0.02283 0.00006 0.00000 -0.01597 -0.01610 0.00673 D80 -3.10659 0.00029 0.00000 -0.00873 -0.00877 -3.11535 D81 2.74563 -0.00058 0.00000 -0.07446 -0.07565 2.66998 D82 -0.38379 -0.00035 0.00000 -0.06721 -0.06832 -0.45211 D83 -0.00504 -0.00038 0.00000 -0.00046 -0.00041 -0.00545 D84 3.12679 -0.00056 0.00000 -0.00615 -0.00610 3.12069 D85 -0.01410 0.00070 0.00000 0.01645 0.01633 0.00223 D86 -3.13255 0.00051 0.00000 0.00350 0.00340 -3.12915 Item Value Threshold Converged? Maximum Force 0.017795 0.000450 NO RMS Force 0.002159 0.000300 NO Maximum Displacement 0.308713 0.001800 NO RMS Displacement 0.076037 0.001200 NO Predicted change in Energy=-3.771113D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528991 -1.030045 0.709832 2 6 0 1.527333 -1.012725 -0.691865 3 6 0 0.378957 -1.423246 -1.358616 4 6 0 -0.482360 -2.485461 -0.766243 5 6 0 -0.493161 -2.494862 0.756385 6 6 0 0.395407 -1.469712 1.371497 7 6 0 -0.881849 0.222181 0.706655 8 6 0 -0.879422 0.202445 -0.701398 9 6 0 -0.036503 1.345625 -1.151597 10 8 0 0.457638 2.023446 -0.021620 11 6 0 -0.035624 1.371666 1.125507 12 8 0 0.282790 1.802159 -2.237429 13 8 0 0.295365 1.852029 2.197742 14 1 0 2.370291 -0.589897 1.264399 15 1 0 2.367134 -0.562363 -1.239292 16 1 0 0.284962 -1.269534 -2.445733 17 1 0 -0.089989 -3.476020 -1.133707 18 1 0 -1.531057 -2.386665 -1.151980 19 1 0 -0.144342 -3.500785 1.126116 20 1 0 -1.544299 -2.362241 1.125718 21 1 0 0.300774 -1.337105 2.461257 22 1 0 -1.628496 -0.206531 1.376434 23 1 0 -1.690393 -0.188347 -1.322062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401805 0.000000 3 C 2.399096 1.389911 0.000000 4 C 2.888349 2.492659 1.490327 0.000000 5 C 2.497390 2.894228 2.526298 1.522695 0.000000 6 C 1.384241 2.397407 2.730558 2.524312 1.489580 7 C 2.716658 3.047131 2.926159 3.108109 2.745155 8 C 3.051402 2.696146 2.158316 2.717849 3.090275 9 C 3.399926 2.866836 2.807510 3.876146 4.312572 10 O 3.317624 3.288132 3.697761 4.665651 4.682352 11 C 2.896381 3.380976 3.762217 4.319227 3.910963 12 O 4.273259 3.444013 3.344368 4.597122 5.294281 13 O 3.470168 4.251399 4.835504 5.310732 4.647015 14 H 1.099573 2.171711 3.397070 3.981744 3.476539 15 H 2.172624 1.098984 2.169839 3.470114 3.987301 16 H 3.400375 2.164599 1.101946 2.210870 3.515745 17 H 3.464466 2.979728 2.117635 1.127028 2.167410 18 H 3.830229 3.384253 2.149192 1.121748 2.175038 19 H 3.012954 3.505710 3.280839 2.173974 1.127056 20 H 3.375325 3.815721 3.279106 2.173111 1.122001 21 H 2.161087 3.398802 3.821644 3.514083 2.208467 22 H 3.330505 3.858377 3.604270 3.331398 2.628671 23 H 3.898908 3.380904 2.410087 2.654244 3.327660 6 7 8 9 10 6 C 0.000000 7 C 2.221689 0.000000 8 C 2.952659 1.408193 0.000000 9 C 3.805085 2.330201 1.489984 0.000000 10 O 3.761223 2.359908 2.359210 1.407290 0.000000 11 C 2.884394 1.487565 2.327370 2.277253 1.408554 12 O 4.872594 3.538410 2.503840 1.220411 2.233686 13 O 3.424420 2.503113 3.536419 3.403623 2.231879 14 H 2.164651 3.398083 3.879794 3.921217 3.484487 15 H 3.395175 3.867571 3.378519 3.070110 3.437340 16 H 3.824070 3.677527 2.562268 2.935504 4.092659 17 H 3.246064 4.206027 3.786978 4.821975 5.637443 18 H 3.304543 3.268344 2.707608 4.020408 4.968068 19 H 2.115844 3.818421 4.194528 5.356052 5.674223 20 H 2.149295 2.700683 3.218389 4.605201 4.955641 21 H 1.101870 2.628422 3.710184 4.512595 4.181218 22 H 2.385757 1.090816 2.246276 3.366685 3.358468 23 H 3.639741 2.222154 1.093443 2.262185 3.346224 11 12 13 14 15 11 C 0.000000 12 O 3.405298 0.000000 13 O 1.220651 4.435469 0.000000 14 H 3.107322 4.726774 3.337582 0.000000 15 H 3.886643 3.306317 4.683452 2.503845 0.000000 16 H 4.453366 3.078748 5.595187 4.309940 2.508192 17 H 5.348557 5.405214 6.295646 4.487048 3.812873 18 H 4.642016 4.691959 5.702892 4.928263 4.304833 19 H 4.873664 6.294211 5.476709 3.849126 4.531776 20 H 4.027177 5.656079 4.721617 4.299354 4.912447 21 H 3.038887 5.650925 3.200007 2.504733 4.308612 22 H 2.256305 4.554981 2.934869 4.018684 4.788914 23 H 3.341032 2.948468 4.527183 4.831167 4.075569 16 17 18 19 20 16 H 0.000000 17 H 2.594336 0.000000 18 H 2.493933 1.806572 0.000000 19 H 4.233307 2.260613 2.890322 0.000000 20 H 4.158781 2.908698 2.277867 1.804484 0.000000 21 H 4.907481 4.201360 4.184814 2.581132 2.497771 22 H 4.404572 4.399702 3.339964 3.621807 2.171873 23 H 2.516670 3.661361 2.210637 4.399556 3.277008 21 22 23 21 H 0.000000 22 H 2.485382 0.000000 23 H 4.426951 2.699267 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852487 -0.715419 1.426229 2 6 0 0.824500 0.686097 1.431190 3 6 0 1.282292 1.362341 0.306481 4 6 0 2.387528 0.782737 -0.508128 5 6 0 2.409106 -0.739694 -0.526539 6 6 0 1.348911 -1.367401 0.310610 7 6 0 -0.287478 -0.707950 -1.039669 8 6 0 -0.278686 0.700174 -1.028888 9 6 0 -1.462860 1.137113 -0.237138 10 8 0 -2.154003 -0.000634 0.219280 11 6 0 -1.471431 -1.140090 -0.249505 12 8 0 -1.941924 2.217708 0.066532 13 8 0 -1.958268 -2.217712 0.053335 14 1 0 0.378367 -1.277974 2.243422 15 1 0 0.331787 1.225422 2.252244 16 1 0 1.124726 2.448799 0.211258 17 1 0 3.356135 1.155329 -0.068619 18 1 0 2.334129 1.173636 -1.558207 19 1 0 3.400723 -1.103906 -0.133727 20 1 0 2.327826 -1.104069 -1.584608 21 1 0 1.229168 -2.457565 0.204208 22 1 0 0.180262 -1.370307 -1.769314 23 1 0 0.144229 1.328285 -1.817707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565024 0.8577095 0.6505622 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5199790773 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.012814 0.004362 -0.000814 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514008006826E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636007 -0.003094421 0.002314713 2 6 -0.002159456 -0.002882208 -0.003787595 3 6 0.006151161 -0.003963642 0.001334670 4 6 0.000329345 -0.000637825 0.000198386 5 6 0.000530479 0.000786510 0.000035354 6 6 0.002672321 -0.002780106 -0.000088219 7 6 0.000564664 0.003119972 -0.008867053 8 6 -0.006870528 0.005355789 0.011303257 9 6 -0.001273037 0.000434791 -0.001053262 10 8 0.000578508 0.000370041 -0.000449293 11 6 0.000099511 -0.000804555 0.002015441 12 8 0.000186382 -0.000244913 -0.000358783 13 8 -0.000270582 -0.000086685 0.000387742 14 1 0.000083831 0.001797514 0.000331216 15 1 0.000119304 0.001900358 -0.000421150 16 1 -0.000182552 0.000322012 -0.000106785 17 1 -0.000651476 0.000387295 -0.000237058 18 1 -0.000349857 -0.000769632 -0.000389455 19 1 -0.000535293 0.000313908 -0.000584357 20 1 -0.000379132 -0.000766000 0.000687442 21 1 -0.000278178 0.000571486 -0.000042785 22 1 -0.001038897 0.001233842 -0.000397540 23 1 0.002037475 -0.000563532 -0.001824885 ------------------------------------------------------------------- Cartesian Forces: Max 0.011303257 RMS 0.002516909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006367758 RMS 0.000960595 Search for a saddle point. Step number 7 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08986 0.00004 0.00382 0.00663 0.00926 Eigenvalues --- 0.01094 0.01162 0.01293 0.01382 0.01807 Eigenvalues --- 0.02207 0.02214 0.02537 0.02595 0.02710 Eigenvalues --- 0.02966 0.03257 0.03755 0.03938 0.04141 Eigenvalues --- 0.04272 0.04549 0.04679 0.05041 0.06522 Eigenvalues --- 0.07190 0.08232 0.08816 0.08951 0.09406 Eigenvalues --- 0.09700 0.10565 0.11018 0.13423 0.14369 Eigenvalues --- 0.14541 0.15793 0.16893 0.17557 0.18129 Eigenvalues --- 0.26126 0.31396 0.32484 0.34071 0.34335 Eigenvalues --- 0.35342 0.35631 0.36381 0.37218 0.37394 Eigenvalues --- 0.37614 0.38380 0.38489 0.42682 0.43493 Eigenvalues --- 0.43639 0.52559 0.52916 0.53531 0.62217 Eigenvalues --- 0.71282 1.17704 1.18449 Eigenvectors required to have negative eigenvalues: R15 R7 R17 D5 D11 1 -0.50986 -0.50438 0.24758 0.15610 -0.15336 D44 D17 D8 D14 R4 1 -0.14865 0.14797 0.14746 -0.14554 0.14340 RFO step: Lambda0=7.379782954D-04 Lambda=-1.97926349D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02992754 RMS(Int)= 0.00139114 Iteration 2 RMS(Cart)= 0.00105469 RMS(Int)= 0.00085219 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00085219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64903 0.00172 0.00000 -0.00372 -0.00367 2.64536 R2 2.61584 -0.00061 0.00000 0.01884 0.01901 2.63485 R3 2.07789 0.00095 0.00000 0.00035 0.00035 2.07824 R4 2.62655 -0.00282 0.00000 -0.00297 -0.00309 2.62346 R5 2.07678 0.00108 0.00000 0.00285 0.00285 2.07963 R6 2.81631 0.00037 0.00000 -0.00043 -0.00016 2.81615 R7 4.07863 0.00637 0.00000 0.09314 0.09300 4.17162 R8 2.08238 0.00017 0.00000 0.00084 0.00084 2.08321 R9 2.87748 -0.00042 0.00000 0.00144 0.00193 2.87940 R10 2.12977 -0.00049 0.00000 -0.00061 -0.00061 2.12916 R11 2.11980 0.00039 0.00000 0.00130 0.00130 2.12110 R12 2.81490 0.00016 0.00000 0.00267 0.00280 2.81770 R13 2.12983 -0.00064 0.00000 -0.00167 -0.00167 2.12816 R14 2.12027 0.00049 0.00000 0.00138 0.00138 2.12165 R15 4.19838 0.00482 0.00000 -0.14521 -0.14539 4.05299 R16 2.08223 0.00005 0.00000 0.00097 0.00097 2.08320 R17 2.66110 -0.00609 0.00000 -0.01133 -0.01145 2.64965 R18 2.81109 -0.00001 0.00000 0.00544 0.00559 2.81668 R19 2.06134 -0.00002 0.00000 0.00724 0.00724 2.06858 R20 2.81566 0.00026 0.00000 -0.00336 -0.00326 2.81240 R21 2.06631 -0.00027 0.00000 -0.00301 -0.00301 2.06330 R22 2.65939 0.00032 0.00000 0.00556 0.00520 2.66460 R23 2.30624 0.00028 0.00000 0.00051 0.00051 2.30675 R24 2.66178 0.00063 0.00000 0.00092 0.00059 2.66237 R25 2.30670 0.00023 0.00000 -0.00043 -0.00043 2.30626 A1 2.07250 -0.00080 0.00000 -0.01056 -0.01063 2.06187 A2 2.09470 0.00031 0.00000 0.00628 0.00556 2.10027 A3 2.10904 0.00038 0.00000 -0.00197 -0.00263 2.10642 A4 2.06803 -0.00003 0.00000 -0.00223 -0.00230 2.06573 A5 2.09699 -0.00001 0.00000 -0.00013 -0.00036 2.09663 A6 2.11000 -0.00006 0.00000 -0.00184 -0.00208 2.10792 A7 2.09133 0.00096 0.00000 0.00524 0.00490 2.09623 A8 1.68422 -0.00031 0.00000 -0.00425 -0.00397 1.68024 A9 2.09732 -0.00052 0.00000 -0.00058 -0.00062 2.09670 A10 1.64974 0.00029 0.00000 -0.00343 -0.00362 1.64611 A11 2.02891 -0.00038 0.00000 0.00115 0.00138 2.03028 A12 1.71692 -0.00011 0.00000 -0.00736 -0.00739 1.70953 A13 1.98883 -0.00069 0.00000 -0.00674 -0.00695 1.98187 A14 1.87091 0.00009 0.00000 0.00152 0.00152 1.87244 A15 1.91861 0.00051 0.00000 0.00364 0.00379 1.92240 A16 1.89977 0.00064 0.00000 0.00790 0.00795 1.90773 A17 1.91534 -0.00004 0.00000 0.00225 0.00233 1.91767 A18 1.86582 -0.00050 0.00000 -0.00878 -0.00882 1.85701 A19 1.98717 0.00006 0.00000 -0.00360 -0.00397 1.98320 A20 1.90853 -0.00022 0.00000 -0.00522 -0.00523 1.90330 A21 1.91248 0.00007 0.00000 0.00593 0.00617 1.91865 A22 1.86937 0.00032 0.00000 0.01006 0.01025 1.87962 A23 1.91938 0.00004 0.00000 -0.00003 0.00001 1.91939 A24 1.86237 -0.00030 0.00000 -0.00753 -0.00758 1.85479 A25 2.10565 0.00030 0.00000 -0.01594 -0.01742 2.08823 A26 1.65678 -0.00013 0.00000 0.04228 0.04285 1.69963 A27 2.10001 -0.00003 0.00000 -0.00497 -0.00511 2.09489 A28 1.62841 0.00050 0.00000 0.03140 0.03146 1.65987 A29 2.02639 -0.00025 0.00000 0.00489 0.00518 2.03157 A30 1.72636 -0.00039 0.00000 -0.02790 -0.02793 1.69843 A31 1.86247 0.00012 0.00000 0.03279 0.03280 1.89527 A32 1.74889 -0.00060 0.00000 -0.01644 -0.01665 1.73224 A33 1.48115 0.00044 0.00000 0.09216 0.09439 1.57554 A34 1.86648 0.00135 0.00000 0.00430 0.00399 1.87046 A35 2.22639 -0.00067 0.00000 -0.05113 -0.05577 2.17062 A36 2.11787 -0.00076 0.00000 -0.00145 -0.00450 2.11337 A37 1.89234 0.00011 0.00000 -0.03213 -0.03228 1.86006 A38 1.72750 -0.00038 0.00000 0.00874 0.00882 1.73632 A39 1.56117 -0.00055 0.00000 -0.06467 -0.06325 1.49793 A40 1.86747 0.00054 0.00000 0.00193 0.00184 1.86931 A41 2.17888 0.00087 0.00000 0.05387 0.05129 2.23017 A42 2.12032 -0.00105 0.00000 -0.00924 -0.01122 2.10910 A43 1.90242 -0.00016 0.00000 -0.00122 -0.00101 1.90141 A44 2.35160 -0.00019 0.00000 0.00308 0.00294 2.35454 A45 2.02903 0.00036 0.00000 -0.00166 -0.00180 2.02722 A46 1.88397 -0.00109 0.00000 0.00041 0.00016 1.88414 A47 1.90442 -0.00063 0.00000 -0.00535 -0.00503 1.89938 A48 2.35418 -0.00014 0.00000 -0.00157 -0.00173 2.35244 A49 2.02453 0.00076 0.00000 0.00684 0.00667 2.03119 D1 0.01359 -0.00024 0.00000 -0.02980 -0.02990 -0.01631 D2 3.01943 -0.00102 0.00000 -0.06464 -0.06473 2.95471 D3 -3.00278 0.00067 0.00000 0.02649 0.02660 -2.97618 D4 0.00306 -0.00011 0.00000 -0.00834 -0.00823 -0.00517 D5 0.53155 0.00034 0.00000 0.06823 0.06790 0.59945 D6 -1.15777 -0.00021 0.00000 0.00825 0.00854 -1.14923 D7 -2.96123 0.00034 0.00000 0.01604 0.01617 -2.94506 D8 -2.73634 -0.00058 0.00000 0.01206 0.01180 -2.72453 D9 1.85753 -0.00113 0.00000 -0.04792 -0.04756 1.80998 D10 0.05407 -0.00057 0.00000 -0.04013 -0.03992 0.01415 D11 -0.56791 -0.00027 0.00000 -0.00660 -0.00650 -0.57441 D12 1.16032 0.00008 0.00000 -0.01207 -0.01214 1.14818 D13 2.96907 -0.00037 0.00000 -0.02360 -0.02352 2.94555 D14 2.71048 0.00051 0.00000 0.02837 0.02842 2.73891 D15 -1.84447 0.00086 0.00000 0.02289 0.02279 -1.82168 D16 -0.03572 0.00041 0.00000 0.01137 0.01141 -0.02431 D17 0.55485 0.00040 0.00000 0.00032 0.00031 0.55516 D18 -1.54826 -0.00004 0.00000 -0.00649 -0.00642 -1.55468 D19 2.71303 0.00024 0.00000 0.00117 0.00121 2.71424 D20 -1.19308 0.00041 0.00000 0.00636 0.00624 -1.18685 D21 2.98700 -0.00003 0.00000 -0.00045 -0.00050 2.98650 D22 0.96510 0.00025 0.00000 0.00721 0.00713 0.97224 D23 -2.96713 0.00045 0.00000 0.01624 0.01622 -2.95091 D24 1.21294 0.00001 0.00000 0.00943 0.00949 1.22243 D25 -0.80895 0.00029 0.00000 0.01709 0.01712 -0.79183 D26 -0.98883 -0.00051 0.00000 -0.01452 -0.01402 -1.00285 D27 0.95515 -0.00005 0.00000 -0.01839 -0.01806 0.93709 D28 3.08133 -0.00125 0.00000 -0.03866 -0.03945 3.04188 D29 1.11847 0.00047 0.00000 -0.01048 -0.01029 1.10818 D30 3.06246 0.00094 0.00000 -0.01434 -0.01434 3.04812 D31 -1.09456 -0.00027 0.00000 -0.03462 -0.03572 -1.13028 D32 -3.11586 0.00013 0.00000 -0.01122 -0.01080 -3.12666 D33 -1.17188 0.00059 0.00000 -0.01509 -0.01485 -1.18673 D34 0.95430 -0.00061 0.00000 -0.03536 -0.03623 0.91806 D35 -0.03412 0.00007 0.00000 0.03839 0.03854 0.00442 D36 -2.12413 -0.00022 0.00000 0.03162 0.03178 -2.09235 D37 2.12344 0.00022 0.00000 0.04031 0.04041 2.16385 D38 2.05275 0.00019 0.00000 0.04154 0.04156 2.09431 D39 -0.03727 -0.00011 0.00000 0.03478 0.03480 -0.00247 D40 -2.07288 0.00034 0.00000 0.04346 0.04343 -2.02945 D41 -2.19407 -0.00006 0.00000 0.03678 0.03683 -2.15724 D42 1.99910 -0.00036 0.00000 0.03001 0.03008 2.02918 D43 -0.03651 0.00009 0.00000 0.03869 0.03871 0.00219 D44 -0.49633 -0.00027 0.00000 -0.07155 -0.07127 -0.56759 D45 1.20903 -0.00008 0.00000 -0.00526 -0.00523 1.20380 D46 2.98229 -0.00031 0.00000 -0.01978 -0.01958 2.96271 D47 1.61569 -0.00028 0.00000 -0.07332 -0.07317 1.54252 D48 -2.96214 -0.00008 0.00000 -0.00703 -0.00714 -2.96927 D49 -1.18887 -0.00032 0.00000 -0.02155 -0.02149 -1.21036 D50 -2.65013 -0.00044 0.00000 -0.07670 -0.07649 -2.72662 D51 -0.94478 -0.00025 0.00000 -0.01040 -0.01046 -0.95523 D52 0.82849 -0.00048 0.00000 -0.02493 -0.02480 0.80368 D53 1.01976 0.00051 0.00000 -0.01668 -0.01694 1.00282 D54 -0.92271 -0.00075 0.00000 -0.02508 -0.02463 -0.94735 D55 -3.03393 -0.00005 0.00000 -0.03793 -0.03566 -3.06959 D56 -1.09488 0.00016 0.00000 -0.00988 -0.01101 -1.10588 D57 -3.03734 -0.00111 0.00000 -0.01828 -0.01871 -3.05605 D58 1.13462 -0.00040 0.00000 -0.03113 -0.02973 1.10489 D59 -3.13823 0.00038 0.00000 -0.01729 -0.01818 3.12678 D60 1.20249 -0.00089 0.00000 -0.02569 -0.02588 1.17661 D61 -0.90873 -0.00018 0.00000 -0.03855 -0.03690 -0.94564 D62 -0.01660 -0.00016 0.00000 0.01522 0.01538 -0.00122 D63 -1.86477 -0.00001 0.00000 0.01776 0.01787 -1.84690 D64 1.77551 -0.00037 0.00000 -0.06841 -0.07095 1.70456 D65 1.84301 -0.00024 0.00000 0.01188 0.01186 1.85487 D66 -0.00516 -0.00010 0.00000 0.01442 0.01434 0.00918 D67 -2.64807 -0.00045 0.00000 -0.07175 -0.07448 -2.72254 D68 -1.70061 -0.00057 0.00000 -0.11304 -0.10973 -1.81035 D69 2.73440 -0.00042 0.00000 -0.11050 -0.10724 2.62715 D70 0.09149 -0.00078 0.00000 -0.19667 -0.19606 -0.10457 D71 1.94135 0.00035 0.00000 0.01628 0.01593 1.95729 D72 -1.21319 0.00008 0.00000 0.00853 0.00792 -1.20527 D73 0.00201 0.00004 0.00000 -0.01430 -0.01440 -0.01240 D74 3.13064 -0.00023 0.00000 -0.02206 -0.02241 3.10823 D75 -2.76791 0.00037 0.00000 0.11520 0.11680 -2.65111 D76 0.36073 0.00009 0.00000 0.10745 0.10879 0.46952 D77 -1.95697 -0.00001 0.00000 0.02078 0.02123 -1.93573 D78 1.20413 -0.00050 0.00000 0.00709 0.00764 1.21177 D79 0.00673 0.00012 0.00000 -0.01012 -0.00984 -0.00311 D80 -3.11535 -0.00037 0.00000 -0.02381 -0.02344 -3.13879 D81 2.66998 0.00110 0.00000 0.09429 0.09290 2.76288 D82 -0.45211 0.00062 0.00000 0.08061 0.07930 -0.37280 D83 -0.00545 -0.00008 0.00000 0.00113 0.00075 -0.00470 D84 3.12069 0.00030 0.00000 0.01203 0.01154 3.13223 D85 0.00223 0.00003 0.00000 0.00792 0.00816 0.01039 D86 -3.12915 0.00025 0.00000 0.01408 0.01456 -3.11459 Item Value Threshold Converged? Maximum Force 0.006368 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.151631 0.001800 NO RMS Displacement 0.030057 0.001200 NO Predicted change in Energy=-8.430215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536910 -1.031752 0.691079 2 6 0 1.535101 -1.037596 -0.708772 3 6 0 0.383694 -1.451091 -1.364964 4 6 0 -0.483658 -2.502294 -0.762055 5 6 0 -0.486897 -2.488916 0.761597 6 6 0 0.373214 -1.423454 1.351733 7 6 0 -0.869116 0.202422 0.709004 8 6 0 -0.890721 0.221417 -0.692834 9 6 0 -0.043940 1.365252 -1.128172 10 8 0 0.468178 2.016041 0.013070 11 6 0 -0.018310 1.343487 1.151449 12 8 0 0.279114 1.836788 -2.206758 13 8 0 0.310444 1.801722 2.233747 14 1 0 2.366792 -0.567479 1.243536 15 1 0 2.363467 -0.572363 -1.264161 16 1 0 0.279539 -1.295112 -2.451279 17 1 0 -0.103299 -3.498822 -1.124992 18 1 0 -1.533584 -2.404653 -1.146742 19 1 0 -0.110159 -3.480940 1.138721 20 1 0 -1.538568 -2.386879 1.141202 21 1 0 0.272140 -1.256865 2.436760 22 1 0 -1.687190 -0.168503 1.334640 23 1 0 -1.651006 -0.196395 -1.355809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399864 0.000000 3 C 2.394381 1.388274 0.000000 4 C 2.890810 2.494709 1.490244 0.000000 5 C 2.494813 2.890812 2.521363 1.523715 0.000000 6 C 1.394303 2.396779 2.716857 2.523138 1.491060 7 C 2.704157 3.054176 2.933425 3.102915 2.718852 8 C 3.062521 2.733127 2.207528 2.754831 3.102314 9 C 3.399174 2.905675 2.858449 3.909643 4.315327 10 O 3.300140 3.314224 3.731905 4.682111 4.665522 11 C 2.876180 3.397509 3.782011 4.320657 3.880576 12 O 4.267087 3.476141 3.395542 4.636446 5.301851 13 O 3.451467 4.268481 4.851482 5.303771 4.605709 14 H 1.099756 2.173528 3.393776 3.986348 3.473863 15 H 2.171911 1.100494 2.168369 3.476042 3.987662 16 H 3.394813 2.163119 1.102388 2.212066 3.512146 17 H 3.474886 2.985838 2.118478 1.126705 2.174000 18 H 3.832802 3.387845 2.152407 1.122435 2.178167 19 H 2.985253 3.477074 3.260769 2.170299 1.126173 20 H 3.390802 3.832807 3.294185 2.179115 1.122730 21 H 2.167423 3.396693 3.808316 3.514932 2.213653 22 H 3.399145 3.913313 3.636132 3.360238 2.674584 23 H 3.879481 3.358207 2.390471 2.651870 3.330797 6 7 8 9 10 6 C 0.000000 7 C 2.144751 0.000000 8 C 2.912625 1.402133 0.000000 9 C 3.755107 2.325576 1.488259 0.000000 10 O 3.692040 2.358366 2.359148 1.410043 0.000000 11 C 2.801672 1.490522 2.328416 2.279868 1.408867 12 O 4.827100 3.534297 2.503978 1.220680 2.235064 13 O 3.344197 2.504788 3.536246 3.408605 2.236564 14 H 2.172269 3.368912 3.870824 3.895135 3.434146 15 H 3.395344 3.865652 3.397976 3.093292 3.453009 16 H 3.806330 3.680952 2.600289 2.988777 4.131868 17 H 3.266250 4.201098 3.827137 4.864437 5.659990 18 H 3.292568 3.268356 2.741450 4.053587 4.989463 19 H 2.124211 3.785212 4.203727 5.350585 5.640777 20 H 2.151145 2.709140 3.253706 4.632759 4.968442 21 H 1.102385 2.533204 3.651291 4.436682 4.077330 22 H 2.412563 1.094646 2.212928 3.334384 3.341315 23 H 3.596376 2.243626 1.091850 2.252381 3.355538 11 12 13 14 15 11 C 0.000000 12 O 3.407252 0.000000 13 O 1.220421 4.440754 0.000000 14 H 3.057611 4.695043 3.289711 0.000000 15 H 3.895961 3.322202 4.699632 2.507703 0.000000 16 H 4.475552 3.141431 5.616121 4.305547 2.504870 17 H 5.351389 5.457582 6.288727 4.506001 3.829944 18 H 4.650407 4.732793 5.702783 4.929662 4.307909 19 H 4.825318 6.294601 5.411332 3.825510 4.511373 20 H 4.028265 5.687897 4.707110 4.309586 4.929920 21 H 2.915170 5.579696 3.065557 2.507310 4.305694 22 H 2.259387 4.519850 2.946306 4.074586 4.829564 23 H 3.365007 2.929729 4.552436 4.799687 4.033081 16 17 18 19 20 16 H 0.000000 17 H 2.600373 0.000000 18 H 2.494056 1.800943 0.000000 19 H 4.221115 2.263794 2.899633 0.000000 20 H 4.171737 2.903799 2.288018 1.799258 0.000000 21 H 4.888195 4.225329 4.173672 2.603376 2.496812 22 H 4.412534 4.432779 3.343833 3.673915 2.231748 23 H 2.476739 3.654408 2.221238 4.402854 3.323541 21 22 23 21 H 0.000000 22 H 2.497634 0.000000 23 H 4.382541 2.690837 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837906 -0.699861 1.433844 2 6 0 0.854172 0.699902 1.438152 3 6 0 1.326809 1.357327 0.310450 4 6 0 2.413599 0.749780 -0.508453 5 6 0 2.389132 -0.773703 -0.518676 6 6 0 1.279629 -1.359023 0.287342 7 6 0 -0.280514 -0.699258 -1.028188 8 6 0 -0.288102 0.702756 -1.044827 9 6 0 -1.467676 1.143518 -0.251575 10 8 0 -2.150504 0.005297 0.224263 11 6 0 -1.463999 -1.136283 -0.234443 12 8 0 -1.946064 2.224408 0.053191 13 8 0 -1.945339 -2.216323 0.067640 14 1 0 0.330611 -1.251944 2.238406 15 1 0 0.354176 1.255638 2.245772 16 1 0 1.183992 2.445183 0.203527 17 1 0 3.393559 1.103702 -0.079639 18 1 0 2.368858 1.139197 -1.560221 19 1 0 3.359298 -1.159768 -0.096778 20 1 0 2.334437 -1.148511 -1.575583 21 1 0 1.110025 -2.442363 0.173940 22 1 0 0.124273 -1.324563 -1.830304 23 1 0 0.170292 1.365439 -1.781619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558290 0.8585627 0.6515554 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6021081914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002270 -0.000056 0.003887 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512460026384E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003969319 -0.000071656 0.002524815 2 6 -0.000546338 0.000100862 -0.000759774 3 6 0.001983458 -0.002780412 -0.000908634 4 6 -0.000042055 0.001115526 0.000224689 5 6 -0.000744998 -0.000050182 -0.000162298 6 6 0.004836968 -0.002953267 -0.001058620 7 6 -0.006533366 0.002845207 -0.000213636 8 6 0.003093512 0.000657482 -0.002887021 9 6 0.000652588 -0.000509640 -0.000478764 10 8 0.000104452 -0.000041030 0.000465302 11 6 -0.000964318 0.001189734 -0.000422893 12 8 -0.000369174 0.000060774 0.000297767 13 8 0.000307741 -0.000390049 -0.000359062 14 1 0.000445209 0.000205833 0.000118394 15 1 0.000245602 0.000084724 -0.000054900 16 1 -0.000241990 0.000188787 0.000308907 17 1 -0.000107274 0.000247729 0.000483297 18 1 0.000014281 -0.000015980 -0.000048775 19 1 0.000363311 0.000333254 -0.000015604 20 1 0.000004216 -0.000017970 -0.000191093 21 1 0.000240862 -0.000444897 0.000051603 22 1 0.002310182 -0.000740592 0.002006417 23 1 -0.001083550 0.000985761 0.001079883 ------------------------------------------------------------------- Cartesian Forces: Max 0.006533366 RMS 0.001516346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167261 RMS 0.000546403 Search for a saddle point. Step number 8 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08712 -0.00011 0.00604 0.00791 0.00926 Eigenvalues --- 0.01122 0.01166 0.01285 0.01519 0.01814 Eigenvalues --- 0.02201 0.02214 0.02540 0.02597 0.02703 Eigenvalues --- 0.02962 0.03264 0.03770 0.03939 0.04142 Eigenvalues --- 0.04278 0.04552 0.04791 0.05041 0.06501 Eigenvalues --- 0.07203 0.08226 0.08724 0.08819 0.09278 Eigenvalues --- 0.09692 0.10373 0.10978 0.13353 0.14368 Eigenvalues --- 0.14514 0.15779 0.16890 0.17675 0.18157 Eigenvalues --- 0.26117 0.31427 0.32483 0.34070 0.34326 Eigenvalues --- 0.35349 0.35629 0.36379 0.37217 0.37402 Eigenvalues --- 0.37613 0.38380 0.38485 0.42674 0.43478 Eigenvalues --- 0.43615 0.52546 0.52932 0.53516 0.62208 Eigenvalues --- 0.71280 1.17704 1.18452 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D11 D14 1 0.51701 0.49496 -0.25315 0.15441 0.15122 D17 D5 D8 R4 D44 1 -0.14982 -0.14896 -0.14772 -0.14402 0.14100 RFO step: Lambda0=1.122995250D-04 Lambda=-7.73921694D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06975193 RMS(Int)= 0.00259168 Iteration 2 RMS(Cart)= 0.00322465 RMS(Int)= 0.00080916 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00080915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64536 0.00099 0.00000 -0.00052 -0.00003 2.64533 R2 2.63485 -0.00317 0.00000 -0.00394 -0.00365 2.63120 R3 2.07824 0.00048 0.00000 0.00010 0.00010 2.07833 R4 2.62346 -0.00063 0.00000 0.00714 0.00733 2.63078 R5 2.07963 0.00025 0.00000 -0.00148 -0.00148 2.07816 R6 2.81615 -0.00033 0.00000 0.00037 0.00019 2.81635 R7 4.17162 0.00155 0.00000 -0.06306 -0.06315 4.10847 R8 2.08321 -0.00025 0.00000 -0.00101 -0.00101 2.08220 R9 2.87940 -0.00023 0.00000 0.00826 0.00807 2.88747 R10 2.12916 -0.00041 0.00000 0.00029 0.00029 2.12945 R11 2.12110 0.00000 0.00000 -0.00189 -0.00189 2.11921 R12 2.81770 -0.00029 0.00000 0.00511 0.00515 2.82285 R13 2.12816 -0.00018 0.00000 -0.00171 -0.00171 2.12645 R14 2.12165 -0.00007 0.00000 -0.00013 -0.00013 2.12152 R15 4.05299 0.00311 0.00000 0.05742 0.05733 4.11032 R16 2.08320 -0.00004 0.00000 0.00007 0.00007 2.08328 R17 2.64965 0.00171 0.00000 -0.01432 -0.01497 2.63467 R18 2.81668 0.00011 0.00000 0.00111 0.00102 2.81770 R19 2.06858 -0.00033 0.00000 -0.00155 -0.00155 2.06703 R20 2.81240 -0.00021 0.00000 0.00237 0.00226 2.81466 R21 2.06330 -0.00028 0.00000 0.00101 0.00101 2.06430 R22 2.66460 0.00018 0.00000 -0.00100 -0.00074 2.66385 R23 2.30675 -0.00034 0.00000 -0.00034 -0.00034 2.30641 R24 2.66237 -0.00017 0.00000 0.00144 0.00171 2.66408 R25 2.30626 -0.00038 0.00000 -0.00029 -0.00029 2.30597 A1 2.06187 0.00070 0.00000 0.00625 0.00549 2.06735 A2 2.10027 -0.00045 0.00000 -0.00259 -0.00223 2.09804 A3 2.10642 -0.00018 0.00000 -0.00217 -0.00181 2.10460 A4 2.06573 -0.00034 0.00000 -0.00391 -0.00477 2.06097 A5 2.09663 0.00014 0.00000 0.00310 0.00353 2.10015 A6 2.10792 0.00023 0.00000 0.00126 0.00168 2.10959 A7 2.09623 -0.00034 0.00000 -0.02179 -0.02300 2.07323 A8 1.68024 -0.00003 0.00000 0.01618 0.01633 1.69658 A9 2.09670 0.00030 0.00000 0.00206 0.00226 2.09896 A10 1.64611 0.00005 0.00000 0.02275 0.02240 1.66852 A11 2.03028 0.00014 0.00000 0.00982 0.01048 2.04076 A12 1.70953 -0.00033 0.00000 -0.01243 -0.01209 1.69744 A13 1.98187 0.00040 0.00000 -0.00079 -0.00447 1.97740 A14 1.87244 0.00002 0.00000 -0.00575 -0.00474 1.86770 A15 1.92240 -0.00011 0.00000 0.00698 0.00818 1.93057 A16 1.90773 -0.00060 0.00000 -0.00502 -0.00390 1.90383 A17 1.91767 0.00016 0.00000 -0.00011 0.00090 1.91857 A18 1.85701 0.00010 0.00000 0.00482 0.00428 1.86128 A19 1.98320 -0.00020 0.00000 -0.00033 -0.00362 1.97958 A20 1.90330 -0.00006 0.00000 0.00326 0.00445 1.90776 A21 1.91865 0.00016 0.00000 -0.00748 -0.00677 1.91188 A22 1.87962 -0.00019 0.00000 0.00508 0.00606 1.88568 A23 1.91939 0.00019 0.00000 -0.00493 -0.00396 1.91543 A24 1.85479 0.00010 0.00000 0.00519 0.00472 1.85951 A25 2.08823 0.00028 0.00000 0.01354 0.01253 2.10076 A26 1.69963 -0.00005 0.00000 -0.01279 -0.01251 1.68712 A27 2.09489 -0.00031 0.00000 -0.00111 -0.00089 2.09400 A28 1.65987 -0.00012 0.00000 -0.01892 -0.01968 1.64019 A29 2.03157 0.00008 0.00000 -0.00541 -0.00475 2.02683 A30 1.69843 0.00006 0.00000 0.01392 0.01439 1.71282 A31 1.89527 -0.00062 0.00000 -0.03655 -0.03784 1.85743 A32 1.73224 0.00062 0.00000 0.03855 0.03952 1.77177 A33 1.57554 -0.00065 0.00000 -0.05598 -0.05452 1.52101 A34 1.87046 -0.00070 0.00000 -0.00070 -0.00060 1.86986 A35 2.17062 0.00153 0.00000 0.04219 0.04045 2.21107 A36 2.11337 -0.00046 0.00000 -0.01017 -0.01032 2.10305 A37 1.86006 -0.00016 0.00000 0.04184 0.04076 1.90082 A38 1.73632 0.00041 0.00000 -0.04131 -0.04064 1.69567 A39 1.49793 0.00029 0.00000 0.05206 0.05383 1.55176 A40 1.86931 0.00020 0.00000 0.00509 0.00528 1.87459 A41 2.23017 -0.00060 0.00000 -0.04148 -0.04346 2.18671 A42 2.10910 0.00018 0.00000 0.01160 0.01148 2.12058 A43 1.90141 -0.00010 0.00000 -0.00313 -0.00346 1.89794 A44 2.35454 0.00003 0.00000 -0.00055 -0.00039 2.35415 A45 2.02722 0.00007 0.00000 0.00366 0.00383 2.03105 A46 1.88414 0.00021 0.00000 -0.00141 -0.00136 1.88277 A47 1.89938 0.00040 0.00000 0.00038 0.00008 1.89947 A48 2.35244 -0.00014 0.00000 0.00116 0.00130 2.35375 A49 2.03119 -0.00025 0.00000 -0.00150 -0.00135 2.02984 D1 -0.01631 0.00021 0.00000 -0.01509 -0.01502 -0.03133 D2 2.95471 0.00043 0.00000 -0.01202 -0.01201 2.94270 D3 -2.97618 -0.00020 0.00000 -0.02400 -0.02396 -3.00014 D4 -0.00517 0.00002 0.00000 -0.02093 -0.02095 -0.02612 D5 0.59945 -0.00050 0.00000 -0.02072 -0.02129 0.57815 D6 -1.14923 -0.00040 0.00000 0.00602 0.00666 -1.14258 D7 -2.94506 -0.00035 0.00000 -0.00222 -0.00237 -2.94743 D8 -2.72453 -0.00012 0.00000 -0.01181 -0.01236 -2.73689 D9 1.80998 -0.00001 0.00000 0.01493 0.01559 1.82556 D10 0.01415 0.00003 0.00000 0.00669 0.00656 0.02071 D11 -0.57441 0.00048 0.00000 -0.03563 -0.03507 -0.60948 D12 1.14818 0.00045 0.00000 -0.00354 -0.00417 1.14401 D13 2.94555 0.00011 0.00000 -0.00768 -0.00773 2.93782 D14 2.73891 0.00027 0.00000 -0.03890 -0.03828 2.70062 D15 -1.82168 0.00024 0.00000 -0.00681 -0.00738 -1.82906 D16 -0.02431 -0.00010 0.00000 -0.01095 -0.01094 -0.03525 D17 0.55516 -0.00060 0.00000 0.12452 0.12431 0.67947 D18 -1.55468 -0.00011 0.00000 0.13530 0.13518 -1.41951 D19 2.71424 -0.00018 0.00000 0.12916 0.12850 2.84274 D20 -1.18685 -0.00053 0.00000 0.09577 0.09652 -1.09033 D21 2.98650 -0.00004 0.00000 0.10656 0.10738 3.09388 D22 0.97224 -0.00011 0.00000 0.10041 0.10071 1.07294 D23 -2.95091 -0.00021 0.00000 0.09629 0.09645 -2.85446 D24 1.22243 0.00029 0.00000 0.10708 0.10732 1.32975 D25 -0.79183 0.00021 0.00000 0.10093 0.10064 -0.69119 D26 -1.00285 -0.00004 0.00000 0.06983 0.07097 -0.93188 D27 0.93709 0.00028 0.00000 0.07180 0.07190 1.00899 D28 3.04188 0.00052 0.00000 0.09085 0.08981 3.13169 D29 1.10818 -0.00038 0.00000 0.05408 0.05447 1.16264 D30 3.04812 -0.00006 0.00000 0.05606 0.05540 3.10352 D31 -1.13028 0.00018 0.00000 0.07510 0.07331 -1.05697 D32 -3.12666 -0.00028 0.00000 0.06663 0.06755 -3.05911 D33 -1.18673 0.00005 0.00000 0.06860 0.06848 -1.11824 D34 0.91806 0.00028 0.00000 0.08764 0.08640 1.00446 D35 0.00442 -0.00002 0.00000 -0.15350 -0.15339 -0.14897 D36 -2.09235 0.00039 0.00000 -0.16205 -0.16189 -2.25424 D37 2.16385 0.00021 0.00000 -0.16595 -0.16629 1.99756 D38 2.09431 -0.00016 0.00000 -0.16485 -0.16497 1.92934 D39 -0.00247 0.00025 0.00000 -0.17340 -0.17346 -0.17593 D40 -2.02945 0.00008 0.00000 -0.17730 -0.17786 -2.20731 D41 -2.15724 -0.00030 0.00000 -0.16200 -0.16155 -2.31878 D42 2.02918 0.00012 0.00000 -0.17055 -0.17004 1.85914 D43 0.00219 -0.00006 0.00000 -0.17445 -0.17444 -0.17225 D44 -0.56759 0.00041 0.00000 0.11177 0.11163 -0.45597 D45 1.20380 0.00034 0.00000 0.08829 0.08751 1.29130 D46 2.96271 0.00035 0.00000 0.09316 0.09273 3.05544 D47 1.54252 0.00008 0.00000 0.11923 0.11920 1.66172 D48 -2.96927 0.00001 0.00000 0.09575 0.09508 -2.87419 D49 -1.21036 0.00002 0.00000 0.10062 0.10030 -1.11005 D50 -2.72662 0.00019 0.00000 0.12562 0.12607 -2.60055 D51 -0.95523 0.00012 0.00000 0.10213 0.10195 -0.85328 D52 0.80368 0.00014 0.00000 0.10700 0.10717 0.91085 D53 1.00282 -0.00015 0.00000 0.06531 0.06413 1.06695 D54 -0.94735 0.00055 0.00000 0.06092 0.06071 -0.88664 D55 -3.06959 0.00108 0.00000 0.07808 0.07884 -2.99075 D56 -1.10588 -0.00040 0.00000 0.05762 0.05718 -1.04870 D57 -3.05605 0.00030 0.00000 0.05323 0.05376 -3.00229 D58 1.10489 0.00083 0.00000 0.07039 0.07190 1.17678 D59 3.12678 -0.00046 0.00000 0.06443 0.06355 -3.09286 D60 1.17661 0.00024 0.00000 0.06005 0.06013 1.23674 D61 -0.94564 0.00077 0.00000 0.07720 0.07826 -0.86737 D62 -0.00122 0.00028 0.00000 -0.07807 -0.07815 -0.07937 D63 -1.84690 -0.00019 0.00000 -0.05076 -0.05116 -1.89806 D64 1.70456 0.00030 0.00000 0.00869 0.00641 1.71098 D65 1.85487 0.00042 0.00000 -0.04996 -0.04966 1.80521 D66 0.00918 -0.00005 0.00000 -0.02265 -0.02267 -0.01348 D67 -2.72254 0.00043 0.00000 0.03680 0.03490 -2.68764 D68 -1.81035 0.00084 0.00000 0.00266 0.00467 -1.80567 D69 2.62715 0.00037 0.00000 0.02997 0.03167 2.65882 D70 -0.10457 0.00086 0.00000 0.08942 0.08924 -0.01533 D71 1.95729 -0.00055 0.00000 -0.00628 -0.00731 1.94998 D72 -1.20527 0.00006 0.00000 -0.00399 -0.00499 -1.21026 D73 -0.01240 0.00009 0.00000 0.01823 0.01822 0.00583 D74 3.10823 0.00070 0.00000 0.02052 0.02055 3.12878 D75 -2.65111 -0.00105 0.00000 -0.05115 -0.05022 -2.70133 D76 0.46952 -0.00043 0.00000 -0.04886 -0.04790 0.42162 D77 -1.93573 -0.00005 0.00000 -0.01075 -0.00969 -1.94543 D78 1.21177 0.00032 0.00000 -0.00633 -0.00527 1.20650 D79 -0.00311 0.00000 0.00000 0.02003 0.02004 0.01693 D80 -3.13879 0.00036 0.00000 0.02445 0.02446 -3.11433 D81 2.76288 -0.00067 0.00000 -0.04934 -0.05036 2.71251 D82 -0.37280 -0.00030 0.00000 -0.04492 -0.04594 -0.41875 D83 -0.00470 0.00006 0.00000 -0.00851 -0.00844 -0.01314 D84 3.13223 -0.00023 0.00000 -0.01201 -0.01195 3.12028 D85 0.01039 -0.00009 0.00000 -0.00557 -0.00556 0.00483 D86 -3.11459 -0.00057 0.00000 -0.00742 -0.00743 -3.12202 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.297658 0.001800 NO RMS Displacement 0.069817 0.001200 NO Predicted change in Energy=-4.015894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534560 -1.062310 0.710630 2 6 0 1.537691 -1.013738 -0.688369 3 6 0 0.383219 -1.405804 -1.360352 4 6 0 -0.435839 -2.514283 -0.793297 5 6 0 -0.533697 -2.474681 0.731035 6 6 0 0.368526 -1.462508 1.357853 7 6 0 -0.853702 0.229094 0.744947 8 6 0 -0.903969 0.194934 -0.647937 9 6 0 -0.082982 1.331144 -1.151408 10 8 0 0.466012 2.016817 -0.048879 11 6 0 0.016760 1.378475 1.125068 12 8 0 0.190668 1.773120 -2.255669 13 8 0 0.387351 1.865260 2.180889 14 1 0 2.373608 -0.637685 1.280953 15 1 0 2.366241 -0.529479 -1.225367 16 1 0 0.272430 -1.204318 -2.437947 17 1 0 0.054215 -3.479610 -1.106024 18 1 0 -1.463445 -2.515531 -1.242344 19 1 0 -0.266205 -3.485286 1.147389 20 1 0 -1.596102 -2.275121 1.034090 21 1 0 0.273202 -1.336712 2.448918 22 1 0 -1.616483 -0.141764 1.435660 23 1 0 -1.719912 -0.226000 -1.239841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399846 0.000000 3 C 2.394272 1.392150 0.000000 4 C 2.872716 2.481425 1.490347 0.000000 5 C 2.504575 2.905118 2.521335 1.527983 0.000000 6 C 1.392369 2.399035 2.718836 2.526001 1.493788 7 C 2.715271 3.052505 2.938563 3.172841 2.722681 8 C 3.061501 2.724743 2.174109 2.753204 3.027459 9 C 3.436896 2.887812 2.784221 3.878152 4.269782 10 O 3.346591 3.277455 3.666218 4.679568 4.667037 11 C 2.903947 3.365185 3.750175 4.363316 3.912170 12 O 4.317944 3.469507 3.308206 4.573059 5.242987 13 O 3.471083 4.224282 4.820816 5.357595 4.667493 14 H 1.099807 2.172189 3.395312 3.964483 3.482727 15 H 2.173404 1.099713 2.172221 3.460894 4.002619 16 H 3.395096 2.167540 1.101854 2.218678 3.508007 17 H 3.366748 2.907862 2.115088 1.126857 2.174927 18 H 3.861864 3.401337 2.157682 1.121436 2.181816 19 H 3.050299 3.568277 3.321861 2.176668 1.125267 20 H 3.372919 3.791915 3.225954 2.177786 1.122662 21 H 2.165171 3.397914 3.811485 3.521558 2.212958 22 H 3.361867 3.901366 3.662553 3.462805 2.666725 23 H 3.885272 3.396561 2.414461 2.661669 3.216834 6 7 8 9 10 6 C 0.000000 7 C 2.175088 0.000000 8 C 2.896472 1.394210 0.000000 9 C 3.782160 2.324798 1.489455 0.000000 10 O 3.754210 2.359610 2.356900 1.409650 0.000000 11 C 2.872126 1.491064 2.322080 2.279151 1.409773 12 O 4.853706 3.532481 2.504736 1.220500 2.237214 13 O 3.428087 2.505829 3.529838 3.407447 2.236297 14 H 2.169470 3.384396 3.893120 3.978379 3.528988 15 H 3.396238 3.850403 3.398893 3.076700 3.388011 16 H 3.805785 3.667923 2.558507 2.865322 4.015076 17 H 3.199716 4.243217 3.824948 4.812924 5.612294 18 H 3.350522 3.442975 2.830716 4.087891 5.068465 19 H 2.130448 3.782027 4.144147 5.340041 5.678057 20 H 2.150564 2.627899 3.067481 4.480076 4.883223 21 H 1.102422 2.573942 3.649957 4.495183 4.185967 22 H 2.385514 1.093826 2.227649 3.348732 3.346657 23 H 3.555072 2.212875 1.092382 2.260985 3.350654 11 12 13 14 15 11 C 0.000000 12 O 3.408133 0.000000 13 O 1.220269 4.441871 0.000000 14 H 3.105469 4.804675 3.319614 0.000000 15 H 3.832088 3.331157 4.610137 2.508665 0.000000 16 H 4.408090 2.984133 5.546996 4.308856 2.511932 17 H 5.346041 5.378799 6.283503 4.376503 3.750064 18 H 4.791547 4.706958 5.859633 4.961482 4.314069 19 H 4.872036 6.280157 5.488497 3.885264 4.614817 20 H 3.994792 5.513921 4.732018 4.301248 4.883910 21 H 3.031597 5.640125 3.215198 2.502896 4.304975 22 H 2.252793 4.534147 2.932381 4.023767 4.805568 23 H 3.344123 2.945964 4.529384 4.825017 4.097433 16 17 18 19 20 16 H 0.000000 17 H 2.645485 0.000000 18 H 2.482340 1.803142 0.000000 19 H 4.283408 2.276087 2.843349 0.000000 20 H 4.085716 2.958788 2.292933 1.801655 0.000000 21 H 4.888659 4.156631 4.246289 2.569301 2.525203 22 H 4.438677 4.515817 3.581884 3.617387 2.170919 23 H 2.522299 3.708289 2.303852 4.293609 3.063493 21 22 23 21 H 0.000000 22 H 2.454690 0.000000 23 H 4.337410 2.678824 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870515 -0.772162 1.411023 2 6 0 0.831837 0.626338 1.458670 3 6 0 1.281677 1.332690 0.346558 4 6 0 2.422783 0.783427 -0.439139 5 6 0 2.376871 -0.736436 -0.589604 6 6 0 1.319595 -1.383934 0.243653 7 6 0 -0.309236 -0.716315 -1.033924 8 6 0 -0.262845 0.677122 -1.035987 9 6 0 -1.432196 1.163014 -0.251766 10 8 0 -2.150384 0.048928 0.227953 11 6 0 -1.500338 -1.115018 -0.230443 12 8 0 -1.878465 2.261417 0.038016 13 8 0 -2.011270 -2.178251 0.081871 14 1 0 0.403469 -1.366204 2.210122 15 1 0 0.313613 1.139834 2.281552 16 1 0 1.093228 2.415065 0.262694 17 1 0 3.366614 1.071400 0.104977 18 1 0 2.474773 1.266168 -1.450018 19 1 0 3.371022 -1.170154 -0.289973 20 1 0 2.224515 -1.002466 -1.669598 21 1 0 1.190560 -2.470120 0.106234 22 1 0 0.091572 -1.384627 -1.801496 23 1 0 0.199598 1.292000 -1.811467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558767 0.8584794 0.6517522 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6271769434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.008740 -0.000493 0.004745 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509614213850E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003402506 -0.000679291 0.002450635 2 6 -0.002558273 -0.000220025 -0.001499890 3 6 0.004108162 -0.003237673 0.000676717 4 6 -0.000571101 0.000611138 0.003154175 5 6 0.000835515 0.002359193 -0.002612779 6 6 0.004258905 -0.004645747 -0.001657634 7 6 -0.000203793 0.002128957 0.010030332 8 6 -0.003761746 0.002170538 -0.009093922 9 6 -0.000115311 0.000298571 0.000015914 10 8 -0.000027653 -0.000122588 0.000133299 11 6 -0.000043272 0.000401443 0.000156326 12 8 0.000012172 -0.000092776 0.000382658 13 8 0.000052591 -0.000184813 -0.000322862 14 1 0.000367414 0.000557349 0.000198082 15 1 0.000348853 0.000488620 -0.000063619 16 1 -0.000082168 -0.000351330 -0.000007461 17 1 -0.000546467 0.000134820 0.000219731 18 1 -0.000004116 0.000492875 0.000192086 19 1 0.000498809 0.000447052 -0.000475144 20 1 -0.000129490 -0.000809363 0.000396801 21 1 -0.000132659 0.000043418 -0.000340185 22 1 0.000338503 0.000566263 0.000074279 23 1 0.000757632 -0.000356630 -0.002007539 ------------------------------------------------------------------- Cartesian Forces: Max 0.010030332 RMS 0.002209043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008283975 RMS 0.000973388 Search for a saddle point. Step number 9 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 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08638 0.00077 0.00617 0.00779 0.00926 Eigenvalues --- 0.01133 0.01176 0.01294 0.01568 0.01669 Eigenvalues --- 0.02202 0.02214 0.02521 0.02586 0.02604 Eigenvalues --- 0.02975 0.03316 0.03772 0.03940 0.04149 Eigenvalues --- 0.04278 0.04551 0.04808 0.05075 0.06676 Eigenvalues --- 0.07201 0.08221 0.08758 0.08815 0.09286 Eigenvalues --- 0.09683 0.10409 0.10936 0.13317 0.14365 Eigenvalues --- 0.14570 0.15747 0.16878 0.17953 0.18677 Eigenvalues --- 0.26100 0.31646 0.32485 0.34122 0.34301 Eigenvalues --- 0.35371 0.35625 0.36381 0.37217 0.37404 Eigenvalues --- 0.37612 0.38389 0.38484 0.42670 0.43470 Eigenvalues --- 0.43599 0.52536 0.52959 0.53487 0.62230 Eigenvalues --- 0.71317 1.17704 1.18451 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D11 D8 1 -0.51842 -0.49169 0.26741 -0.14927 0.14908 D14 D5 R4 D17 D44 1 -0.14827 0.14807 0.14350 0.14349 -0.14172 RFO step: Lambda0=3.593390539D-05 Lambda=-1.03706077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03333654 RMS(Int)= 0.00064270 Iteration 2 RMS(Cart)= 0.00080522 RMS(Int)= 0.00015014 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64533 0.00091 0.00000 -0.00253 -0.00246 2.64287 R2 2.63120 -0.00340 0.00000 -0.00180 -0.00171 2.62948 R3 2.07833 0.00060 0.00000 0.00162 0.00162 2.07996 R4 2.63078 -0.00206 0.00000 0.00036 0.00034 2.63112 R5 2.07816 0.00051 0.00000 0.00138 0.00138 2.07953 R6 2.81635 -0.00017 0.00000 0.00004 0.00002 2.81637 R7 4.10847 0.00199 0.00000 -0.01011 -0.01008 4.09839 R8 2.08220 -0.00005 0.00000 0.00051 0.00051 2.08271 R9 2.88747 -0.00216 0.00000 -0.01297 -0.01294 2.87453 R10 2.12945 -0.00041 0.00000 -0.00052 -0.00052 2.12893 R11 2.11921 -0.00007 0.00000 0.00123 0.00123 2.12043 R12 2.82285 -0.00137 0.00000 -0.00679 -0.00674 2.81611 R13 2.12645 -0.00046 0.00000 0.00151 0.00151 2.12795 R14 2.12152 0.00009 0.00000 0.00043 0.00043 2.12195 R15 4.11032 0.00267 0.00000 -0.00332 -0.00342 4.10691 R16 2.08328 -0.00032 0.00000 -0.00011 -0.00011 2.08317 R17 2.63467 0.00828 0.00000 0.04011 0.03989 2.67457 R18 2.81770 -0.00032 0.00000 -0.00529 -0.00532 2.81238 R19 2.06703 -0.00038 0.00000 -0.00142 -0.00142 2.06562 R20 2.81466 -0.00026 0.00000 -0.00327 -0.00331 2.81135 R21 2.06430 0.00066 0.00000 0.00152 0.00152 2.06582 R22 2.66385 0.00086 0.00000 -0.00148 -0.00139 2.66246 R23 2.30641 -0.00038 0.00000 0.00042 0.00042 2.30683 R24 2.66408 0.00059 0.00000 -0.00189 -0.00180 2.66229 R25 2.30597 -0.00034 0.00000 0.00065 0.00065 2.30663 A1 2.06735 0.00035 0.00000 -0.00250 -0.00264 2.06471 A2 2.09804 -0.00019 0.00000 0.00111 0.00119 2.09922 A3 2.10460 -0.00008 0.00000 0.00128 0.00136 2.10596 A4 2.06097 0.00028 0.00000 0.00051 0.00024 2.06121 A5 2.10015 -0.00020 0.00000 0.00012 0.00025 2.10040 A6 2.10959 -0.00001 0.00000 -0.00142 -0.00130 2.10829 A7 2.07323 -0.00060 0.00000 0.01142 0.01113 2.08436 A8 1.69658 0.00059 0.00000 0.00152 0.00151 1.69808 A9 2.09896 0.00009 0.00000 -0.00169 -0.00161 2.09735 A10 1.66852 -0.00009 0.00000 -0.00742 -0.00741 1.66111 A11 2.04076 0.00062 0.00000 -0.00682 -0.00664 2.03412 A12 1.69744 -0.00079 0.00000 -0.00158 -0.00160 1.69583 A13 1.97740 0.00030 0.00000 0.00464 0.00382 1.98123 A14 1.86770 0.00011 0.00000 0.00460 0.00483 1.87253 A15 1.93057 -0.00018 0.00000 -0.00669 -0.00643 1.92414 A16 1.90383 -0.00090 0.00000 -0.00290 -0.00270 1.90113 A17 1.91857 0.00052 0.00000 0.00285 0.00312 1.92169 A18 1.86128 0.00010 0.00000 -0.00291 -0.00302 1.85826 A19 1.97958 0.00069 0.00000 0.00355 0.00280 1.98238 A20 1.90776 -0.00082 0.00000 -0.00442 -0.00416 1.90359 A21 1.91188 0.00036 0.00000 0.00733 0.00748 1.91936 A22 1.88568 -0.00028 0.00000 -0.00551 -0.00529 1.88039 A23 1.91543 -0.00006 0.00000 0.00304 0.00322 1.91864 A24 1.85951 0.00005 0.00000 -0.00477 -0.00486 1.85465 A25 2.10076 -0.00014 0.00000 0.00003 -0.00013 2.10063 A26 1.68712 0.00040 0.00000 -0.00084 -0.00069 1.68643 A27 2.09400 -0.00014 0.00000 -0.00020 -0.00020 2.09380 A28 1.64019 -0.00004 0.00000 0.00622 0.00589 1.64609 A29 2.02683 0.00037 0.00000 -0.00039 -0.00021 2.02662 A30 1.71282 -0.00061 0.00000 -0.00378 -0.00368 1.70914 A31 1.85743 -0.00105 0.00000 0.00991 0.00951 1.86694 A32 1.77177 0.00112 0.00000 -0.01533 -0.01501 1.75676 A33 1.52101 0.00019 0.00000 0.01614 0.01626 1.53727 A34 1.86986 -0.00055 0.00000 -0.00445 -0.00444 1.86542 A35 2.21107 0.00036 0.00000 -0.00594 -0.00609 2.20498 A36 2.10305 0.00013 0.00000 0.00443 0.00448 2.10753 A37 1.90082 -0.00149 0.00000 -0.01930 -0.01944 1.88137 A38 1.69567 0.00142 0.00000 0.02223 0.02226 1.71794 A39 1.55176 -0.00020 0.00000 -0.00081 -0.00056 1.55119 A40 1.87459 -0.00106 0.00000 -0.00868 -0.00855 1.86604 A41 2.18671 0.00130 0.00000 0.01379 0.01371 2.20041 A42 2.12058 -0.00006 0.00000 -0.00573 -0.00574 2.11484 A43 1.89794 0.00008 0.00000 0.00584 0.00573 1.90368 A44 2.35415 0.00008 0.00000 -0.00148 -0.00143 2.35272 A45 2.03105 -0.00015 0.00000 -0.00436 -0.00430 2.02675 A46 1.88277 0.00167 0.00000 0.00310 0.00313 1.88591 A47 1.89947 -0.00013 0.00000 0.00429 0.00420 1.90367 A48 2.35375 0.00013 0.00000 -0.00093 -0.00089 2.35285 A49 2.02984 0.00000 0.00000 -0.00328 -0.00325 2.02660 D1 -0.03133 0.00014 0.00000 0.01778 0.01782 -0.01351 D2 2.94270 0.00063 0.00000 0.01234 0.01237 2.95507 D3 -3.00014 -0.00041 0.00000 0.01834 0.01834 -2.98180 D4 -0.02612 0.00009 0.00000 0.01289 0.01289 -0.01323 D5 0.57815 -0.00089 0.00000 -0.00091 -0.00108 0.57707 D6 -1.14258 -0.00106 0.00000 -0.00772 -0.00757 -1.15015 D7 -2.94743 -0.00055 0.00000 -0.00267 -0.00274 -2.95017 D8 -2.73689 -0.00036 0.00000 -0.00148 -0.00162 -2.73852 D9 1.82556 -0.00053 0.00000 -0.00830 -0.00812 1.81745 D10 0.02071 -0.00002 0.00000 -0.00325 -0.00329 0.01742 D11 -0.60948 0.00099 0.00000 0.01288 0.01296 -0.59653 D12 1.14401 0.00109 0.00000 0.00776 0.00776 1.15178 D13 2.93782 0.00054 0.00000 0.00640 0.00639 2.94421 D14 2.70062 0.00051 0.00000 0.01821 0.01828 2.71890 D15 -1.82906 0.00061 0.00000 0.01309 0.01308 -1.81598 D16 -0.03525 0.00006 0.00000 0.01172 0.01171 -0.02355 D17 0.67947 -0.00109 0.00000 -0.05942 -0.05949 0.61998 D18 -1.41951 -0.00022 0.00000 -0.06173 -0.06174 -1.48125 D19 2.84274 -0.00032 0.00000 -0.05738 -0.05751 2.78523 D20 -1.09033 -0.00159 0.00000 -0.05929 -0.05921 -1.14954 D21 3.09388 -0.00072 0.00000 -0.06160 -0.06146 3.03242 D22 1.07294 -0.00082 0.00000 -0.05725 -0.05724 1.01571 D23 -2.85446 -0.00076 0.00000 -0.05215 -0.05218 -2.90664 D24 1.32975 0.00011 0.00000 -0.05446 -0.05443 1.27532 D25 -0.69119 0.00001 0.00000 -0.05011 -0.05020 -0.74139 D26 -0.93188 0.00033 0.00000 -0.03263 -0.03251 -0.96440 D27 1.00899 -0.00063 0.00000 -0.03801 -0.03807 0.97092 D28 3.13169 -0.00064 0.00000 -0.04268 -0.04260 3.08909 D29 1.16264 -0.00019 0.00000 -0.02214 -0.02233 1.14032 D30 3.10352 -0.00116 0.00000 -0.02752 -0.02789 3.07563 D31 -1.05697 -0.00116 0.00000 -0.03219 -0.03241 -1.08938 D32 -3.05911 0.00029 0.00000 -0.03086 -0.03083 -3.08994 D33 -1.11824 -0.00068 0.00000 -0.03624 -0.03639 -1.15463 D34 1.00446 -0.00068 0.00000 -0.04091 -0.04091 0.96354 D35 -0.14897 0.00003 0.00000 0.07158 0.07160 -0.07737 D36 -2.25424 0.00050 0.00000 0.07939 0.07945 -2.17479 D37 1.99756 0.00071 0.00000 0.08349 0.08346 2.08102 D38 1.92934 -0.00025 0.00000 0.07833 0.07827 2.00761 D39 -0.17593 0.00022 0.00000 0.08615 0.08612 -0.08981 D40 -2.20731 0.00042 0.00000 0.09025 0.09013 -2.11718 D41 -2.31878 -0.00035 0.00000 0.07477 0.07484 -2.24395 D42 1.85914 0.00012 0.00000 0.08258 0.08268 1.94182 D43 -0.17225 0.00032 0.00000 0.08668 0.08669 -0.08556 D44 -0.45597 0.00068 0.00000 -0.04724 -0.04727 -0.50324 D45 1.29130 0.00110 0.00000 -0.04444 -0.04452 1.24678 D46 3.05544 0.00046 0.00000 -0.04558 -0.04567 3.00977 D47 1.66172 -0.00010 0.00000 -0.05443 -0.05447 1.60726 D48 -2.87419 0.00032 0.00000 -0.05163 -0.05171 -2.92590 D49 -1.11005 -0.00032 0.00000 -0.05277 -0.05286 -1.16292 D50 -2.60055 -0.00023 0.00000 -0.06155 -0.06147 -2.66202 D51 -0.85328 0.00019 0.00000 -0.05874 -0.05872 -0.91200 D52 0.91085 -0.00045 0.00000 -0.05988 -0.05987 0.85098 D53 1.06695 0.00009 0.00000 -0.02430 -0.02440 1.04254 D54 -0.88664 0.00059 0.00000 -0.01664 -0.01667 -0.90331 D55 -2.99075 0.00035 0.00000 -0.02357 -0.02353 -3.01428 D56 -1.04870 0.00018 0.00000 -0.02531 -0.02523 -1.07393 D57 -3.00229 0.00068 0.00000 -0.01766 -0.01749 -3.01978 D58 1.17678 0.00044 0.00000 -0.02458 -0.02435 1.15243 D59 -3.09286 -0.00010 0.00000 -0.02557 -0.02560 -3.11846 D60 1.23674 0.00041 0.00000 -0.01791 -0.01787 1.21887 D61 -0.86737 0.00017 0.00000 -0.02483 -0.02473 -0.89210 D62 -0.07937 0.00003 0.00000 0.03396 0.03388 -0.04549 D63 -1.89806 -0.00051 0.00000 0.02043 0.02025 -1.87781 D64 1.71098 -0.00077 0.00000 0.02444 0.02424 1.73521 D65 1.80521 0.00062 0.00000 0.01907 0.01914 1.82434 D66 -0.01348 0.00009 0.00000 0.00554 0.00551 -0.00798 D67 -2.68764 -0.00018 0.00000 0.00954 0.00949 -2.67814 D68 -1.80567 0.00048 0.00000 0.00728 0.00746 -1.79821 D69 2.65882 -0.00006 0.00000 -0.00625 -0.00617 2.65265 D70 -0.01533 -0.00032 0.00000 -0.00224 -0.00218 -0.01751 D71 1.94998 -0.00078 0.00000 -0.00073 -0.00091 1.94907 D72 -1.21026 -0.00062 0.00000 0.00440 0.00422 -1.20604 D73 0.00583 0.00010 0.00000 -0.00383 -0.00378 0.00204 D74 3.12878 0.00026 0.00000 0.00130 0.00135 3.13012 D75 -2.70133 0.00014 0.00000 0.01022 0.01032 -2.69101 D76 0.42162 0.00030 0.00000 0.01535 0.01546 0.43707 D77 -1.94543 0.00108 0.00000 0.00900 0.00922 -1.93620 D78 1.20650 0.00077 0.00000 0.00886 0.00903 1.21553 D79 0.01693 -0.00026 0.00000 -0.00548 -0.00549 0.01145 D80 -3.11433 -0.00057 0.00000 -0.00562 -0.00568 -3.12001 D81 2.71251 0.00044 0.00000 -0.00293 -0.00288 2.70964 D82 -0.41875 0.00014 0.00000 -0.00307 -0.00307 -0.42182 D83 -0.01314 0.00029 0.00000 0.00290 0.00298 -0.01016 D84 3.12028 0.00054 0.00000 0.00301 0.00314 3.12342 D85 0.00483 -0.00026 0.00000 0.00035 0.00032 0.00515 D86 -3.12202 -0.00039 0.00000 -0.00371 -0.00375 -3.12577 Item Value Threshold Converged? Maximum Force 0.008284 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.149189 0.001800 NO RMS Displacement 0.033305 0.001200 NO Predicted change in Energy=-5.721332D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535180 -1.047465 0.707601 2 6 0 1.537204 -1.020523 -0.690683 3 6 0 0.380783 -1.418913 -1.355929 4 6 0 -0.461239 -2.502980 -0.775441 5 6 0 -0.510455 -2.485125 0.744791 6 6 0 0.374308 -1.454542 1.357858 7 6 0 -0.863904 0.217836 0.730857 8 6 0 -0.895256 0.200916 -0.684016 9 6 0 -0.062034 1.342258 -1.149140 10 8 0 0.465715 2.013731 -0.028585 11 6 0 -0.001929 1.363387 1.130354 12 8 0 0.237116 1.800379 -2.240377 13 8 0 0.356196 1.840024 2.195467 14 1 0 2.368040 -0.601618 1.272429 15 1 0 2.364823 -0.542709 -1.236313 16 1 0 0.274065 -1.238209 -2.437886 17 1 0 -0.024732 -3.484340 -1.115415 18 1 0 -1.500565 -2.454500 -1.195594 19 1 0 -0.187427 -3.490755 1.135150 20 1 0 -1.567894 -2.337665 1.092576 21 1 0 0.276048 -1.316470 2.447119 22 1 0 -1.643010 -0.155572 1.400466 23 1 0 -1.698886 -0.203134 -1.305287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398545 0.000000 3 C 2.393483 1.392328 0.000000 4 C 2.881602 2.489707 1.490359 0.000000 5 C 2.500574 2.898026 2.518757 1.521133 0.000000 6 C 1.391463 2.395250 2.714029 2.519589 1.490221 7 C 2.712403 3.052807 2.929654 3.135908 2.726008 8 C 3.066280 2.721915 2.168776 2.740034 3.066655 9 C 3.421894 2.889720 2.804089 3.883925 4.293823 10 O 3.325153 3.285294 3.681318 4.670944 4.668053 11 C 2.890265 3.371666 3.750902 4.334953 3.901064 12 O 4.299506 3.471205 3.341665 4.599200 5.275948 13 O 3.455625 4.231710 4.820134 5.325052 4.643539 14 H 1.100666 2.172459 3.394912 3.976654 3.480191 15 H 2.172991 1.100441 2.172201 3.470115 3.995619 16 H 3.394242 2.166939 1.102122 2.214507 3.507093 17 H 3.419806 2.947955 2.118556 1.126582 2.166732 18 H 3.849369 3.396950 2.153513 1.122085 2.178611 19 H 3.019907 3.522793 3.289508 2.168186 1.126064 20 H 3.382586 3.815300 3.261383 2.177499 1.122887 21 H 2.164186 3.394688 3.805869 3.512306 2.209584 22 H 3.372896 3.903180 3.645474 3.411961 2.671967 23 H 3.901768 3.393838 2.409503 2.664920 3.289782 6 7 8 9 10 6 C 0.000000 7 C 2.173281 0.000000 8 C 2.919175 1.415321 0.000000 9 C 3.781207 2.332747 1.487703 0.000000 10 O 3.736241 2.360059 2.359689 1.408914 0.000000 11 C 2.852024 1.488249 2.332661 2.280384 1.408821 12 O 4.853929 3.541881 2.502560 1.220722 2.233786 13 O 3.399424 2.503042 3.541783 3.407210 2.233512 14 H 2.170194 3.377909 3.888552 3.943084 3.485904 15 H 3.394600 3.856536 3.389119 3.074140 3.405966 16 H 3.803225 3.668238 2.552342 2.903900 4.051737 17 H 3.224344 4.221261 3.811172 4.826860 5.625880 18 H 3.321924 3.355284 2.771163 4.060407 5.019289 19 H 2.123984 3.791401 4.175982 5.347123 5.663942 20 H 2.149984 2.675262 3.170664 4.564509 4.932263 21 H 1.102365 2.568879 3.671297 4.485110 4.153953 22 H 2.399732 1.093077 2.243053 3.353129 3.345862 23 H 3.599513 2.240601 1.093185 2.256524 3.351112 11 12 13 14 15 11 C 0.000000 12 O 3.407335 0.000000 13 O 1.220615 4.437619 0.000000 14 H 3.081913 4.759225 3.295623 0.000000 15 H 3.851731 3.320442 4.635635 2.509435 0.000000 16 H 4.424569 3.045223 5.563292 4.307715 2.509734 17 H 5.342702 5.409469 6.281393 4.442662 3.791805 18 H 4.715104 4.713290 5.778390 4.948779 4.312520 19 H 4.857688 6.290510 5.462325 3.859581 4.563857 20 H 4.018888 5.611599 4.729860 4.305552 4.910382 21 H 2.998796 5.629288 3.167524 2.503466 4.304574 22 H 2.252409 4.540524 2.934494 4.037806 4.813025 23 H 3.356485 2.938802 4.544571 4.831490 4.078455 16 17 18 19 20 16 H 0.000000 17 H 2.623607 0.000000 18 H 2.484344 1.801411 0.000000 19 H 4.248944 2.256448 2.868889 0.000000 20 H 4.131074 2.927702 2.292139 1.799199 0.000000 21 H 4.885632 4.181122 4.209611 2.581392 2.505544 22 H 4.424955 4.475397 3.470575 3.648638 2.204987 23 H 2.499339 3.688517 2.262745 4.364481 3.212962 21 22 23 21 H 0.000000 22 H 2.475066 0.000000 23 H 4.384111 2.706748 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.859319 -0.743195 1.419639 2 6 0 0.829950 0.654664 1.452127 3 6 0 1.282169 1.346304 0.331543 4 6 0 2.406316 0.785785 -0.470506 5 6 0 2.393405 -0.732943 -0.555036 6 6 0 1.322649 -1.366610 0.265149 7 6 0 -0.289535 -0.712581 -1.037255 8 6 0 -0.273521 0.702649 -1.035617 9 6 0 -1.454260 1.148000 -0.247721 10 8 0 -2.148356 0.015319 0.221643 11 6 0 -1.474396 -1.132283 -0.240487 12 8 0 -1.928029 2.231870 0.053830 13 8 0 -1.965846 -2.205558 0.070092 14 1 0 0.375031 -1.327105 2.217123 15 1 0 0.312109 1.181024 2.268066 16 1 0 1.104959 2.430302 0.240886 17 1 0 3.365058 1.116320 0.020156 18 1 0 2.406982 1.229462 -1.501149 19 1 0 3.383060 -1.129954 -0.193118 20 1 0 2.297370 -1.056651 -1.625955 21 1 0 1.191283 -2.453434 0.135668 22 1 0 0.121906 -1.364055 -1.812571 23 1 0 0.167522 1.342297 -1.804633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560929 0.8590854 0.6520334 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6410174863 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.002237 0.000764 -0.005899 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513367556521E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000399192 0.000265428 0.000329024 2 6 -0.000889411 0.000429292 -0.000475657 3 6 0.000893475 -0.001015455 -0.000246116 4 6 -0.000217490 -0.000002510 -0.001240780 5 6 -0.000435639 -0.000070139 0.001084406 6 6 0.000724150 -0.000764143 0.000617902 7 6 -0.000515787 -0.000127678 -0.009330623 8 6 -0.000143931 0.000374424 0.009611921 9 6 -0.000348973 0.000314160 0.000035963 10 8 0.000203506 0.000026693 -0.000021454 11 6 -0.000407788 0.000257869 -0.000050813 12 8 -0.000023585 -0.000136613 -0.000163627 13 8 -0.000008216 -0.000133430 0.000153374 14 1 0.000089302 0.000024936 -0.000048471 15 1 0.000155845 -0.000022807 0.000041125 16 1 0.000224331 -0.000367381 -0.000117709 17 1 -0.000139831 0.000054711 -0.000314534 18 1 -0.000080692 0.000239112 0.000177686 19 1 0.000319894 0.000140883 0.000041237 20 1 -0.000043421 -0.000154257 0.000009864 21 1 0.000022730 0.000045311 0.000021508 22 1 0.000343339 0.000284531 -0.000445770 23 1 0.000677384 0.000337063 0.000331547 ------------------------------------------------------------------- Cartesian Forces: Max 0.009611921 RMS 0.001659593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007342307 RMS 0.000688053 Search for a saddle point. Step number 10 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07758 -0.00328 0.00569 0.00788 0.00921 Eigenvalues --- 0.01128 0.01172 0.01292 0.01561 0.01744 Eigenvalues --- 0.02201 0.02221 0.02560 0.02599 0.02656 Eigenvalues --- 0.02977 0.03294 0.03771 0.03937 0.04164 Eigenvalues --- 0.04279 0.04552 0.04811 0.05070 0.06741 Eigenvalues --- 0.07204 0.08225 0.08744 0.08820 0.09288 Eigenvalues --- 0.09689 0.10409 0.10920 0.13344 0.14368 Eigenvalues --- 0.14596 0.15774 0.16901 0.18019 0.19766 Eigenvalues --- 0.26116 0.32020 0.32489 0.34308 0.34338 Eigenvalues --- 0.35418 0.35629 0.36381 0.37218 0.37416 Eigenvalues --- 0.37613 0.38417 0.38486 0.42675 0.43558 Eigenvalues --- 0.43620 0.52546 0.53003 0.53513 0.62238 Eigenvalues --- 0.71480 1.17704 1.18453 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 -0.52637 -0.48455 0.23340 -0.17045 0.16178 D17 D11 D5 R4 R2 1 0.15854 -0.15647 0.14627 0.14260 0.13629 RFO step: Lambda0=1.461978772D-04 Lambda=-3.63738596D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06415491 RMS(Int)= 0.00248208 Iteration 2 RMS(Cart)= 0.00304122 RMS(Int)= 0.00060172 Iteration 3 RMS(Cart)= 0.00000418 RMS(Int)= 0.00060171 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64287 0.00013 0.00000 -0.00527 -0.00505 2.63781 R2 2.62948 -0.00031 0.00000 0.01105 0.01110 2.64059 R3 2.07996 0.00005 0.00000 0.00010 0.00010 2.08006 R4 2.63112 -0.00057 0.00000 0.00702 0.00717 2.63829 R5 2.07953 0.00009 0.00000 0.00077 0.00077 2.08030 R6 2.81637 -0.00032 0.00000 0.00384 0.00416 2.82053 R7 4.09839 0.00106 0.00000 -0.03258 -0.03250 4.06589 R8 2.08271 0.00003 0.00000 0.00101 0.00101 2.08372 R9 2.87453 0.00048 0.00000 0.01716 0.01694 2.89147 R10 2.12893 -0.00001 0.00000 -0.00195 -0.00195 2.12698 R11 2.12043 0.00002 0.00000 0.00076 0.00076 2.12120 R12 2.81611 -0.00010 0.00000 0.00341 0.00293 2.81904 R13 2.12795 -0.00002 0.00000 0.00126 0.00126 2.12922 R14 2.12195 0.00002 0.00000 -0.00235 -0.00235 2.11960 R15 4.10691 0.00088 0.00000 -0.06456 -0.06463 4.04227 R16 2.08317 0.00002 0.00000 0.00030 0.00030 2.08347 R17 2.67457 -0.00734 0.00000 -0.06433 -0.06455 2.61002 R18 2.81238 0.00024 0.00000 0.01014 0.00996 2.82234 R19 2.06562 -0.00061 0.00000 0.00165 0.00165 2.06726 R20 2.81135 0.00028 0.00000 0.00861 0.00868 2.82003 R21 2.06582 -0.00081 0.00000 -0.00117 -0.00117 2.06465 R22 2.66246 -0.00072 0.00000 0.00158 0.00182 2.66428 R23 2.30683 0.00009 0.00000 -0.00093 -0.00093 2.30590 R24 2.66229 -0.00067 0.00000 0.00101 0.00110 2.66338 R25 2.30663 0.00008 0.00000 -0.00048 -0.00048 2.30615 A1 2.06471 -0.00026 0.00000 -0.00421 -0.00518 2.05953 A2 2.09922 0.00001 0.00000 0.00352 0.00398 2.10321 A3 2.10596 0.00022 0.00000 0.00285 0.00326 2.10922 A4 2.06121 -0.00013 0.00000 0.00218 0.00133 2.06254 A5 2.10040 -0.00007 0.00000 0.00148 0.00188 2.10228 A6 2.10829 0.00018 0.00000 -0.00196 -0.00155 2.10674 A7 2.08436 0.00061 0.00000 0.01008 0.00950 2.09386 A8 1.69808 -0.00077 0.00000 -0.00371 -0.00326 1.69482 A9 2.09735 -0.00007 0.00000 -0.00560 -0.00554 2.09181 A10 1.66111 0.00003 0.00000 -0.00757 -0.00850 1.65261 A11 2.03412 -0.00048 0.00000 -0.01092 -0.01045 2.02367 A12 1.69583 0.00060 0.00000 0.02799 0.02838 1.72422 A13 1.98123 -0.00035 0.00000 -0.00341 -0.00621 1.97501 A14 1.87253 -0.00011 0.00000 0.00413 0.00505 1.87758 A15 1.92414 0.00022 0.00000 -0.00217 -0.00142 1.92272 A16 1.90113 0.00047 0.00000 0.00969 0.01063 1.91176 A17 1.92169 -0.00017 0.00000 -0.00415 -0.00345 1.91824 A18 1.85826 -0.00004 0.00000 -0.00369 -0.00409 1.85417 A19 1.98238 -0.00022 0.00000 0.00061 -0.00317 1.97921 A20 1.90359 0.00035 0.00000 -0.00248 -0.00135 1.90225 A21 1.91936 -0.00015 0.00000 0.00540 0.00637 1.92573 A22 1.88039 -0.00007 0.00000 -0.01364 -0.01268 1.86771 A23 1.91864 0.00011 0.00000 0.00871 0.00999 1.92863 A24 1.85465 0.00001 0.00000 0.00090 0.00038 1.85503 A25 2.10063 0.00044 0.00000 -0.02131 -0.02263 2.07800 A26 1.68643 -0.00064 0.00000 0.01027 0.01038 1.69681 A27 2.09380 -0.00001 0.00000 0.00129 0.00129 2.09509 A28 1.64609 -0.00002 0.00000 0.02546 0.02536 1.67145 A29 2.02662 -0.00035 0.00000 0.00555 0.00602 2.03264 A30 1.70914 0.00047 0.00000 0.00286 0.00304 1.71218 A31 1.86694 0.00067 0.00000 0.03187 0.03112 1.89806 A32 1.75676 -0.00056 0.00000 -0.02791 -0.02801 1.72874 A33 1.53727 -0.00015 0.00000 0.02577 0.02625 1.56352 A34 1.86542 0.00064 0.00000 0.00793 0.00844 1.87386 A35 2.20498 -0.00026 0.00000 -0.00490 -0.00613 2.19886 A36 2.10753 -0.00040 0.00000 -0.02056 -0.02052 2.08701 A37 1.88137 0.00076 0.00000 -0.00606 -0.00771 1.87366 A38 1.71794 -0.00052 0.00000 0.05274 0.05389 1.77182 A39 1.55119 -0.00030 0.00000 -0.01100 -0.01033 1.54087 A40 1.86604 0.00069 0.00000 0.01084 0.01053 1.87656 A41 2.20041 -0.00024 0.00000 0.00864 0.00841 2.20883 A42 2.11484 -0.00047 0.00000 -0.03610 -0.03607 2.07878 A43 1.90368 0.00011 0.00000 -0.00672 -0.00669 1.89699 A44 2.35272 -0.00026 0.00000 -0.00150 -0.00153 2.35119 A45 2.02675 0.00015 0.00000 0.00815 0.00811 2.03486 A46 1.88591 -0.00159 0.00000 -0.00667 -0.00657 1.87933 A47 1.90367 0.00015 0.00000 -0.00543 -0.00578 1.89789 A48 2.35285 -0.00027 0.00000 -0.00280 -0.00264 2.35021 A49 2.02660 0.00012 0.00000 0.00832 0.00848 2.03508 D1 -0.01351 0.00000 0.00000 0.03199 0.03182 0.01831 D2 2.95507 -0.00007 0.00000 0.04276 0.04273 2.99780 D3 -2.98180 0.00009 0.00000 0.01777 0.01760 -2.96420 D4 -0.01323 0.00002 0.00000 0.02854 0.02851 0.01528 D5 0.57707 -0.00001 0.00000 0.03903 0.03848 0.61556 D6 -1.15015 0.00032 0.00000 0.00724 0.00754 -1.14261 D7 -2.95017 0.00015 0.00000 -0.00282 -0.00285 -2.95302 D8 -2.73852 -0.00012 0.00000 0.05337 0.05283 -2.68569 D9 1.81745 0.00020 0.00000 0.02158 0.02189 1.83933 D10 0.01742 0.00004 0.00000 0.01152 0.01149 0.02892 D11 -0.59653 -0.00005 0.00000 -0.01345 -0.01289 -0.60941 D12 1.15178 -0.00033 0.00000 -0.02219 -0.02266 1.12912 D13 2.94421 -0.00012 0.00000 0.00723 0.00747 2.95168 D14 2.71890 0.00005 0.00000 -0.02463 -0.02418 2.69472 D15 -1.81598 -0.00023 0.00000 -0.03337 -0.03395 -1.84993 D16 -0.02355 -0.00002 0.00000 -0.00395 -0.00383 -0.02737 D17 0.61998 -0.00005 0.00000 -0.08501 -0.08487 0.53511 D18 -1.48125 -0.00036 0.00000 -0.09788 -0.09781 -1.57906 D19 2.78523 -0.00036 0.00000 -0.09468 -0.09503 2.69020 D20 -1.14954 0.00070 0.00000 -0.07827 -0.07788 -1.22742 D21 3.03242 0.00040 0.00000 -0.09114 -0.09082 2.94159 D22 1.01571 0.00040 0.00000 -0.08794 -0.08804 0.92767 D23 -2.90664 0.00009 0.00000 -0.10398 -0.10358 -3.01022 D24 1.27532 -0.00021 0.00000 -0.11686 -0.11653 1.15879 D25 -0.74139 -0.00022 0.00000 -0.11365 -0.11374 -0.85513 D26 -0.96440 -0.00037 0.00000 -0.05821 -0.05800 -1.02240 D27 0.97092 0.00040 0.00000 -0.02704 -0.02673 0.94419 D28 3.08909 -0.00017 0.00000 -0.06183 -0.06141 3.02768 D29 1.14032 0.00013 0.00000 -0.05009 -0.05054 1.08977 D30 3.07563 0.00089 0.00000 -0.01891 -0.01927 3.05636 D31 -1.08938 0.00033 0.00000 -0.05371 -0.05395 -1.14333 D32 -3.08994 -0.00025 0.00000 -0.05798 -0.05815 3.13509 D33 -1.15463 0.00051 0.00000 -0.02680 -0.02687 -1.18151 D34 0.96354 -0.00005 0.00000 -0.06160 -0.06155 0.90199 D35 -0.07737 0.00014 0.00000 0.14655 0.14630 0.06893 D36 -2.17479 0.00013 0.00000 0.16526 0.16533 -2.00946 D37 2.08102 0.00001 0.00000 0.16256 0.16204 2.24306 D38 2.00761 0.00011 0.00000 0.15632 0.15607 2.16368 D39 -0.08981 0.00010 0.00000 0.17502 0.17510 0.08530 D40 -2.11718 -0.00002 0.00000 0.17232 0.17182 -1.94537 D41 -2.24395 0.00023 0.00000 0.15514 0.15532 -2.08863 D42 1.94182 0.00023 0.00000 0.17384 0.17435 2.11617 D43 -0.08556 0.00010 0.00000 0.17114 0.17107 0.08551 D44 -0.50324 -0.00006 0.00000 -0.13228 -0.13211 -0.63535 D45 1.24678 -0.00075 0.00000 -0.10862 -0.10934 1.13745 D46 3.00977 -0.00028 0.00000 -0.09135 -0.09151 2.91826 D47 1.60726 0.00019 0.00000 -0.14458 -0.14451 1.46275 D48 -2.92590 -0.00050 0.00000 -0.12092 -0.12173 -3.04763 D49 -1.16292 -0.00003 0.00000 -0.10366 -0.10390 -1.26682 D50 -2.66202 0.00021 0.00000 -0.14647 -0.14589 -2.80792 D51 -0.91200 -0.00047 0.00000 -0.12281 -0.12312 -1.03512 D52 0.85098 -0.00001 0.00000 -0.10555 -0.10529 0.74569 D53 1.04254 0.00020 0.00000 -0.06473 -0.06501 0.97754 D54 -0.90331 -0.00048 0.00000 -0.07246 -0.07242 -0.97573 D55 -3.01428 0.00000 0.00000 -0.05455 -0.05430 -3.06858 D56 -1.07393 -0.00014 0.00000 -0.04926 -0.04860 -1.12252 D57 -3.01978 -0.00082 0.00000 -0.05699 -0.05601 -3.07579 D58 1.15243 -0.00034 0.00000 -0.03909 -0.03789 1.11454 D59 -3.11846 0.00015 0.00000 -0.06034 -0.06048 3.10425 D60 1.21887 -0.00053 0.00000 -0.06807 -0.06789 1.15098 D61 -0.89210 -0.00005 0.00000 -0.05017 -0.04978 -0.94187 D62 -0.04549 0.00009 0.00000 0.07213 0.07295 0.02746 D63 -1.87781 0.00008 0.00000 0.01079 0.01084 -1.86697 D64 1.73521 0.00019 0.00000 0.05677 0.05692 1.79214 D65 1.82434 0.00000 0.00000 0.05716 0.05790 1.88224 D66 -0.00798 -0.00001 0.00000 -0.00418 -0.00421 -0.01218 D67 -2.67814 0.00010 0.00000 0.04180 0.04188 -2.63627 D68 -1.79821 -0.00013 0.00000 0.01470 0.01558 -1.78263 D69 2.65265 -0.00014 0.00000 -0.04664 -0.04652 2.60613 D70 -0.01751 -0.00003 0.00000 -0.00066 -0.00044 -0.01795 D71 1.94907 0.00058 0.00000 0.02788 0.02711 1.97618 D72 -1.20604 0.00055 0.00000 0.03687 0.03619 -1.16985 D73 0.00204 -0.00013 0.00000 0.00166 0.00178 0.00382 D74 3.13012 -0.00016 0.00000 0.01064 0.01086 3.14098 D75 -2.69101 -0.00003 0.00000 0.03666 0.03681 -2.65420 D76 0.43707 -0.00006 0.00000 0.04565 0.04589 0.48296 D77 -1.93620 -0.00066 0.00000 -0.01142 -0.01143 -1.94764 D78 1.21553 -0.00063 0.00000 -0.00169 -0.00181 1.21372 D79 0.01145 0.00016 0.00000 0.00540 0.00532 0.01676 D80 -3.12001 0.00019 0.00000 0.01513 0.01494 -3.10507 D81 2.70964 0.00011 0.00000 -0.02408 -0.02346 2.68618 D82 -0.42182 0.00014 0.00000 -0.01435 -0.01383 -0.43565 D83 -0.01016 -0.00023 0.00000 -0.00422 -0.00401 -0.01417 D84 3.12342 -0.00025 0.00000 -0.01196 -0.01170 3.11172 D85 0.00515 0.00023 0.00000 0.00174 0.00158 0.00673 D86 -3.12577 0.00026 0.00000 -0.00529 -0.00557 -3.13134 Item Value Threshold Converged? Maximum Force 0.007342 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.309971 0.001800 NO RMS Displacement 0.064329 0.001200 NO Predicted change in Energy=-1.827181D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535701 -1.026952 0.698382 2 6 0 1.540458 -1.052552 -0.697246 3 6 0 0.370519 -1.439596 -1.353446 4 6 0 -0.508790 -2.486448 -0.754568 5 6 0 -0.468922 -2.502957 0.774922 6 6 0 0.365456 -1.412256 1.357642 7 6 0 -0.870434 0.193436 0.672088 8 6 0 -0.853737 0.208139 -0.708897 9 6 0 -0.029491 1.376620 -1.135764 10 8 0 0.454241 2.032628 0.014631 11 6 0 -0.041496 1.344251 1.140152 12 8 0 0.278693 1.862545 -2.211802 13 8 0 0.272492 1.786648 2.233300 14 1 0 2.371914 -0.572935 1.251739 15 1 0 2.387720 -0.631586 -1.260099 16 1 0 0.280749 -1.299915 -2.443530 17 1 0 -0.168529 -3.483516 -1.150726 18 1 0 -1.565752 -2.352466 -1.107929 19 1 0 -0.023397 -3.478788 1.119578 20 1 0 -1.509373 -2.467368 1.192386 21 1 0 0.259512 -1.238156 2.441164 22 1 0 -1.685601 -0.176012 1.301161 23 1 0 -1.639787 -0.158752 -1.373138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395871 0.000000 3 C 2.395396 1.396122 0.000000 4 C 2.901919 2.501751 1.492561 0.000000 5 C 2.490575 2.882457 2.522964 1.530099 0.000000 6 C 1.397339 2.394281 2.711230 2.525792 1.491770 7 C 2.698059 3.039730 2.882628 3.057435 2.728061 8 C 3.035671 2.705854 2.151576 2.716960 3.114457 9 C 3.404567 2.925391 2.852799 3.911308 4.346831 10 O 3.316338 3.347382 3.732958 4.684137 4.690607 11 C 2.881894 3.409292 3.759998 4.299137 3.888071 12 O 4.289340 3.519051 3.413114 4.653751 5.342009 13 O 3.444998 4.272809 4.825246 5.272296 4.590999 14 H 1.100721 2.172532 3.397597 3.998156 3.467375 15 H 2.172073 1.100849 2.175015 3.476470 3.975392 16 H 3.394264 2.167386 1.102658 2.209938 3.516782 17 H 3.515439 3.005972 2.123506 1.125551 2.181709 18 H 3.826063 3.392193 2.154705 1.122490 2.184219 19 H 2.935932 3.410735 3.229446 2.175493 1.126733 20 H 3.404602 3.856667 3.327397 2.189100 1.121642 21 H 2.170381 3.394833 3.801574 3.515853 2.215107 22 H 3.385886 3.894792 3.587647 3.308930 2.678041 23 H 3.889562 3.371894 2.383753 2.660817 3.388271 6 7 8 9 10 6 C 0.000000 7 C 2.139078 0.000000 8 C 2.895289 1.381164 0.000000 9 C 3.761766 2.318499 1.492295 0.000000 10 O 3.698484 2.360008 2.358614 1.409877 0.000000 11 C 2.794861 1.493519 2.317211 2.276177 1.409402 12 O 4.844872 3.524662 2.505630 1.220229 2.239810 13 O 3.317892 2.506390 3.523721 3.407332 2.239650 14 H 2.177510 3.381736 3.854737 3.907388 3.463648 15 H 3.398759 3.876799 3.393524 3.145037 3.530058 16 H 3.803775 3.641757 2.563248 2.995053 4.144695 17 H 3.296539 4.163568 3.780614 4.862148 5.672190 18 H 3.269954 3.183323 2.687544 4.033231 4.956769 19 H 2.116232 3.795122 4.198360 5.353652 5.641343 20 H 2.157673 2.785468 3.347100 4.731446 5.049044 21 H 1.102523 2.540839 3.640602 4.440157 4.077255 22 H 2.395480 1.093948 2.209050 3.330461 3.333493 23 H 3.612400 2.213344 1.092566 2.237581 3.333618 11 12 13 14 15 11 C 0.000000 12 O 3.406867 0.000000 13 O 1.220360 4.445755 0.000000 14 H 3.084250 4.723267 3.307365 0.000000 15 H 3.945405 3.402120 4.746144 2.512572 0.000000 16 H 4.465225 3.170940 5.603542 4.307724 2.507289 17 H 5.345241 5.468662 6.278596 4.549415 3.831433 18 H 4.587259 4.731472 5.628074 4.923411 4.314455 19 H 4.823118 6.302317 5.390060 3.768152 4.425258 20 H 4.084830 5.790840 4.728129 4.319350 4.957026 21 H 2.907244 5.591495 3.031965 2.513860 4.312371 22 H 2.245041 4.511660 2.924901 4.077182 4.833171 23 H 3.336193 2.910252 4.521924 4.811993 4.056743 16 17 18 19 20 16 H 0.000000 17 H 2.577073 0.000000 18 H 2.510230 1.798149 0.000000 19 H 4.187569 2.274944 2.934152 0.000000 20 H 4.217508 2.884544 2.303874 1.798998 0.000000 21 H 4.885131 4.257527 4.143590 2.616689 2.489852 22 H 4.376346 4.387806 3.248851 3.701921 2.300696 23 H 2.477186 3.642543 2.210926 4.455221 3.453785 21 22 23 21 H 0.000000 22 H 2.492232 0.000000 23 H 4.395606 2.674747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853766 -0.689397 1.434450 2 6 0 0.863246 0.706415 1.443259 3 6 0 1.293565 1.369978 0.292752 4 6 0 2.384601 0.785235 -0.541187 5 6 0 2.416760 -0.744070 -0.503854 6 6 0 1.297334 -1.341223 0.280793 7 6 0 -0.260500 -0.670614 -1.022699 8 6 0 -0.291638 0.710070 -1.003755 9 6 0 -1.499814 1.121584 -0.230509 10 8 0 -2.163202 -0.037391 0.221646 11 6 0 -1.441047 -1.153782 -0.245876 12 8 0 -2.010963 2.191268 0.058391 13 8 0 -1.884274 -2.252665 0.046161 14 1 0 0.369959 -1.250012 2.248838 15 1 0 0.399267 1.262278 2.272480 16 1 0 1.145542 2.458648 0.199253 17 1 0 3.361269 1.191729 -0.156808 18 1 0 2.292935 1.139810 -1.602251 19 1 0 3.376045 -1.078854 -0.016800 20 1 0 2.431440 -1.159202 -1.545741 21 1 0 1.140376 -2.426361 0.165055 22 1 0 0.151364 -1.293358 -1.822249 23 1 0 0.101678 1.380448 -1.771607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593594 0.8576922 0.6505960 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6847589632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.005036 -0.001090 -0.008307 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503734441644E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211047 -0.000688205 -0.000972835 2 6 -0.000298761 -0.000128723 0.001046684 3 6 -0.000266482 -0.000502136 0.000575865 4 6 0.000429468 0.001523859 0.004461148 5 6 0.000802387 -0.000889933 -0.003734419 6 6 -0.000347631 0.000403867 -0.001759755 7 6 -0.000219217 -0.000055388 0.034502156 8 6 0.000857805 -0.000574047 -0.034594430 9 6 0.001036878 0.000172192 -0.000008094 10 8 -0.000115817 -0.000021345 -0.000030807 11 6 0.000348496 0.000382914 0.000358366 12 8 0.000405310 -0.000002474 0.000863324 13 8 -0.000030342 0.000401998 -0.000759847 14 1 -0.000407456 0.000068753 -0.000088597 15 1 -0.000480733 0.000301747 0.000144157 16 1 -0.000047111 0.000416807 0.000225173 17 1 0.000305902 -0.000008275 0.001086264 18 1 0.000164947 0.000147303 0.000245341 19 1 -0.000324825 -0.000041181 -0.000495077 20 1 0.000000589 0.000948341 -0.000879875 21 1 0.000180485 -0.000124344 -0.000180249 22 1 -0.000142535 -0.001068136 0.000908591 23 1 -0.001640310 -0.000663594 -0.000913084 ------------------------------------------------------------------- Cartesian Forces: Max 0.034594430 RMS 0.005954095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026510526 RMS 0.002460044 Search for a saddle point. Step number 11 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 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08373 -0.00080 0.00592 0.00763 0.00907 Eigenvalues --- 0.01130 0.01178 0.01318 0.01529 0.01745 Eigenvalues --- 0.02182 0.02209 0.02564 0.02605 0.02712 Eigenvalues --- 0.02975 0.03303 0.03776 0.03937 0.04159 Eigenvalues --- 0.04278 0.04553 0.04783 0.05060 0.06972 Eigenvalues --- 0.07205 0.08241 0.08798 0.08848 0.09310 Eigenvalues --- 0.09691 0.10470 0.10944 0.13303 0.14368 Eigenvalues --- 0.14688 0.15766 0.16928 0.18030 0.20818 Eigenvalues --- 0.26115 0.32378 0.32504 0.34319 0.34513 Eigenvalues --- 0.35483 0.35628 0.36383 0.37218 0.37419 Eigenvalues --- 0.37610 0.38459 0.38484 0.42678 0.43593 Eigenvalues --- 0.43644 0.52538 0.53020 0.53489 0.62256 Eigenvalues --- 0.71613 1.17704 1.18454 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 0.52847 0.47558 -0.24897 0.16821 -0.15951 D11 D64 D44 R4 D5 1 0.15202 -0.14877 0.14734 -0.14000 -0.13955 RFO step: Lambda0=1.012006744D-03 Lambda=-3.95841663D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06608234 RMS(Int)= 0.00272605 Iteration 2 RMS(Cart)= 0.00326583 RMS(Int)= 0.00081071 Iteration 3 RMS(Cart)= 0.00000480 RMS(Int)= 0.00081070 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63781 -0.00040 0.00000 0.01127 0.01119 2.64900 R2 2.64059 -0.00032 0.00000 -0.01996 -0.01954 2.62105 R3 2.08006 -0.00033 0.00000 -0.00157 -0.00157 2.07849 R4 2.63829 -0.00029 0.00000 -0.02087 -0.02136 2.61693 R5 2.08030 -0.00033 0.00000 0.00013 0.00013 2.08044 R6 2.82053 0.00015 0.00000 -0.01127 -0.01165 2.80888 R7 4.06589 -0.00239 0.00000 0.05952 0.05903 4.12492 R8 2.08372 -0.00017 0.00000 -0.00012 -0.00012 2.08360 R9 2.89147 -0.00237 0.00000 -0.02357 -0.02291 2.86856 R10 2.12698 -0.00028 0.00000 0.00103 0.00103 2.12801 R11 2.12120 -0.00021 0.00000 0.00209 0.00209 2.12328 R12 2.81904 0.00031 0.00000 -0.00558 -0.00460 2.81444 R13 2.12922 -0.00024 0.00000 0.00118 0.00118 2.13039 R14 2.11960 -0.00030 0.00000 -0.00057 -0.00057 2.11902 R15 4.04227 -0.00219 0.00000 0.10779 0.10791 4.15018 R16 2.08347 -0.00021 0.00000 -0.00115 -0.00115 2.08232 R17 2.61002 0.02651 0.00000 0.09099 0.09004 2.70006 R18 2.82234 -0.00034 0.00000 -0.01431 -0.01427 2.80807 R19 2.06726 0.00099 0.00000 -0.00478 -0.00478 2.06249 R20 2.82003 -0.00028 0.00000 -0.00799 -0.00821 2.81182 R21 2.06465 0.00196 0.00000 -0.00023 -0.00023 2.06442 R22 2.66428 0.00250 0.00000 -0.00280 -0.00262 2.66166 R23 2.30590 -0.00066 0.00000 0.00046 0.00046 2.30636 R24 2.66338 0.00251 0.00000 -0.00038 -0.00003 2.66335 R25 2.30615 -0.00054 0.00000 0.00104 0.00104 2.30718 A1 2.05953 0.00105 0.00000 0.00191 0.00129 2.06082 A2 2.10321 -0.00026 0.00000 -0.00525 -0.00502 2.09818 A3 2.10922 -0.00068 0.00000 0.00236 0.00273 2.11195 A4 2.06254 0.00097 0.00000 0.01235 0.01080 2.07334 A5 2.10228 -0.00026 0.00000 -0.01234 -0.01152 2.09076 A6 2.10674 -0.00059 0.00000 -0.00127 -0.00059 2.10615 A7 2.09386 -0.00196 0.00000 0.03224 0.02910 2.12296 A8 1.69482 0.00178 0.00000 -0.03296 -0.03219 1.66263 A9 2.09181 0.00023 0.00000 -0.00447 -0.00480 2.08702 A10 1.65261 -0.00002 0.00000 -0.03935 -0.03916 1.61345 A11 2.02367 0.00171 0.00000 -0.00053 0.00029 2.02396 A12 1.72422 -0.00180 0.00000 0.00620 0.00628 1.73050 A13 1.97501 0.00149 0.00000 0.00803 0.00370 1.97871 A14 1.87758 0.00009 0.00000 0.00922 0.01036 1.88794 A15 1.92272 -0.00060 0.00000 -0.00616 -0.00464 1.91809 A16 1.91176 -0.00205 0.00000 -0.01238 -0.01099 1.90076 A17 1.91824 0.00047 0.00000 0.00382 0.00499 1.92323 A18 1.85417 0.00050 0.00000 -0.00329 -0.00394 1.85023 A19 1.97921 0.00090 0.00000 0.00869 0.00588 1.98509 A20 1.90225 -0.00156 0.00000 -0.00878 -0.00826 1.89398 A21 1.92573 0.00033 0.00000 -0.00183 -0.00070 1.92503 A22 1.86771 0.00025 0.00000 -0.00745 -0.00646 1.86125 A23 1.92863 -0.00043 0.00000 0.00002 0.00075 1.92938 A24 1.85503 0.00046 0.00000 0.00908 0.00866 1.86369 A25 2.07800 -0.00175 0.00000 0.00124 0.00034 2.07834 A26 1.69681 0.00185 0.00000 -0.01318 -0.01230 1.68451 A27 2.09509 0.00017 0.00000 0.00910 0.00871 2.10380 A28 1.67145 0.00006 0.00000 -0.00811 -0.00926 1.66219 A29 2.03264 0.00148 0.00000 0.00465 0.00526 2.03790 A30 1.71218 -0.00173 0.00000 -0.01483 -0.01463 1.69755 A31 1.89806 -0.00292 0.00000 -0.02693 -0.02789 1.87017 A32 1.72874 0.00299 0.00000 0.00414 0.00494 1.73368 A33 1.56352 0.00040 0.00000 -0.05125 -0.05034 1.51318 A34 1.87386 -0.00247 0.00000 -0.01110 -0.01135 1.86251 A35 2.19886 0.00116 0.00000 0.02994 0.02756 2.22641 A36 2.08701 0.00130 0.00000 0.02343 0.02251 2.10952 A37 1.87366 -0.00255 0.00000 -0.00507 -0.00639 1.86727 A38 1.77182 0.00247 0.00000 0.04047 0.04085 1.81267 A39 1.54087 0.00060 0.00000 0.01693 0.01738 1.55824 A40 1.87656 -0.00261 0.00000 -0.01543 -0.01490 1.86166 A41 2.20883 0.00097 0.00000 -0.02541 -0.02601 2.18282 A42 2.07878 0.00164 0.00000 0.01623 0.01496 2.09374 A43 1.89699 -0.00016 0.00000 0.00905 0.00850 1.90548 A44 2.35119 0.00078 0.00000 0.00105 0.00132 2.35250 A45 2.03486 -0.00062 0.00000 -0.01002 -0.00974 2.02512 A46 1.87933 0.00547 0.00000 0.00955 0.00952 1.88886 A47 1.89789 -0.00021 0.00000 0.00845 0.00829 1.90618 A48 2.35021 0.00081 0.00000 0.00270 0.00275 2.35296 A49 2.03508 -0.00060 0.00000 -0.01111 -0.01106 2.02402 D1 0.01831 -0.00013 0.00000 0.01952 0.02000 0.03831 D2 2.99780 0.00065 0.00000 0.01079 0.01114 3.00894 D3 -2.96420 -0.00078 0.00000 0.02618 0.02660 -2.93760 D4 0.01528 0.00000 0.00000 0.01744 0.01774 0.03303 D5 0.61556 -0.00086 0.00000 -0.04708 -0.04733 0.56822 D6 -1.14261 -0.00161 0.00000 -0.03013 -0.02940 -1.17201 D7 -2.95302 -0.00076 0.00000 -0.00675 -0.00658 -2.95961 D8 -2.68569 -0.00017 0.00000 -0.05448 -0.05473 -2.74042 D9 1.83933 -0.00092 0.00000 -0.03753 -0.03680 1.80254 D10 0.02892 -0.00006 0.00000 -0.01416 -0.01398 0.01494 D11 -0.60941 0.00120 0.00000 0.08865 0.08945 -0.51996 D12 1.12912 0.00181 0.00000 0.02963 0.02896 1.15808 D13 2.95168 0.00086 0.00000 0.01516 0.01534 2.96701 D14 2.69472 0.00039 0.00000 0.09848 0.09943 2.79415 D15 -1.84993 0.00101 0.00000 0.03946 0.03894 -1.81099 D16 -0.02737 0.00005 0.00000 0.02498 0.02532 -0.00206 D17 0.53511 -0.00105 0.00000 -0.16972 -0.17009 0.36502 D18 -1.57906 0.00052 0.00000 -0.16558 -0.16579 -1.74485 D19 2.69020 0.00018 0.00000 -0.16357 -0.16441 2.52579 D20 -1.22742 -0.00274 0.00000 -0.11369 -0.11287 -1.34029 D21 2.94159 -0.00117 0.00000 -0.10955 -0.10857 2.83302 D22 0.92767 -0.00151 0.00000 -0.10754 -0.10719 0.82048 D23 -3.01022 -0.00103 0.00000 -0.10030 -0.10001 -3.11022 D24 1.15879 0.00055 0.00000 -0.09616 -0.09570 1.06309 D25 -0.85513 0.00021 0.00000 -0.09415 -0.09433 -0.94945 D26 -1.02240 0.00114 0.00000 -0.06777 -0.06838 -1.09078 D27 0.94419 -0.00159 0.00000 -0.06945 -0.06981 0.87437 D28 3.02768 0.00041 0.00000 -0.04591 -0.04576 2.98192 D29 1.08977 -0.00056 0.00000 -0.04810 -0.04978 1.03999 D30 3.05636 -0.00330 0.00000 -0.04978 -0.05121 3.00514 D31 -1.14333 -0.00129 0.00000 -0.02624 -0.02716 -1.17049 D32 3.13509 0.00088 0.00000 -0.05608 -0.05672 3.07838 D33 -1.18151 -0.00186 0.00000 -0.05776 -0.05815 -1.23966 D34 0.90199 0.00015 0.00000 -0.03422 -0.03410 0.86789 D35 0.06893 0.00007 0.00000 0.13953 0.13975 0.20868 D36 -2.00946 0.00026 0.00000 0.14944 0.14985 -1.85961 D37 2.24306 0.00043 0.00000 0.14463 0.14462 2.38768 D38 2.16368 -0.00026 0.00000 0.14786 0.14762 2.31130 D39 0.08530 -0.00007 0.00000 0.15777 0.15772 0.24302 D40 -1.94537 0.00010 0.00000 0.15296 0.15249 -1.79288 D41 -2.08863 -0.00058 0.00000 0.13890 0.13935 -1.94928 D42 2.11617 -0.00039 0.00000 0.14880 0.14945 2.26562 D43 0.08551 -0.00022 0.00000 0.14400 0.14421 0.22972 D44 -0.63535 0.00094 0.00000 -0.04370 -0.04341 -0.67876 D45 1.13745 0.00275 0.00000 -0.06355 -0.06305 1.07440 D46 2.91826 0.00112 0.00000 -0.08373 -0.08353 2.83473 D47 1.46275 -0.00030 0.00000 -0.05444 -0.05454 1.40821 D48 -3.04763 0.00151 0.00000 -0.07429 -0.07419 -3.12182 D49 -1.26682 -0.00012 0.00000 -0.09446 -0.09467 -1.36149 D50 -2.80792 0.00017 0.00000 -0.04782 -0.04751 -2.85543 D51 -1.03512 0.00197 0.00000 -0.06767 -0.06715 -1.10227 D52 0.74569 0.00035 0.00000 -0.08785 -0.08764 0.65806 D53 0.97754 -0.00083 0.00000 -0.05217 -0.05207 0.92547 D54 -0.97573 0.00150 0.00000 -0.03344 -0.03331 -1.00904 D55 -3.06858 -0.00015 0.00000 -0.04839 -0.04796 -3.11654 D56 -1.12252 0.00060 0.00000 -0.04925 -0.04837 -1.17090 D57 -3.07579 0.00293 0.00000 -0.03052 -0.02962 -3.10540 D58 1.11454 0.00128 0.00000 -0.04547 -0.04426 1.07028 D59 3.10425 -0.00061 0.00000 -0.04949 -0.04925 3.05500 D60 1.15098 0.00172 0.00000 -0.03076 -0.03049 1.12049 D61 -0.94187 0.00007 0.00000 -0.04571 -0.04513 -0.98701 D62 0.02746 -0.00020 0.00000 0.07157 0.07067 0.09813 D63 -1.86697 -0.00076 0.00000 0.03456 0.03366 -1.83331 D64 1.79214 -0.00104 0.00000 0.07814 0.07651 1.86865 D65 1.88224 0.00087 0.00000 0.05991 0.05996 1.94220 D66 -0.01218 0.00031 0.00000 0.02289 0.02295 0.01076 D67 -2.63627 0.00003 0.00000 0.06647 0.06579 -2.57047 D68 -1.78263 0.00107 0.00000 0.14700 0.14790 -1.63473 D69 2.60613 0.00052 0.00000 0.10999 0.11089 2.71702 D70 -0.01795 0.00023 0.00000 0.15357 0.15373 0.13578 D71 1.97618 -0.00259 0.00000 -0.03976 -0.04049 1.93568 D72 -1.16985 -0.00213 0.00000 -0.02727 -0.02779 -1.19764 D73 0.00382 0.00013 0.00000 -0.00866 -0.00872 -0.00490 D74 3.14098 0.00060 0.00000 0.00383 0.00399 -3.13822 D75 -2.65420 -0.00011 0.00000 -0.09237 -0.09226 -2.74646 D76 0.48296 0.00036 0.00000 -0.07989 -0.07956 0.40340 D77 -1.94764 0.00198 0.00000 -0.03621 -0.03488 -1.98252 D78 1.21372 0.00179 0.00000 -0.04141 -0.04014 1.17357 D79 0.01676 -0.00070 0.00000 -0.02999 -0.03007 -0.01330 D80 -3.10507 -0.00089 0.00000 -0.03519 -0.03533 -3.14040 D81 2.68618 -0.00054 0.00000 -0.08332 -0.08395 2.60223 D82 -0.43565 -0.00073 0.00000 -0.08853 -0.08921 -0.52487 D83 -0.01417 0.00069 0.00000 0.02393 0.02446 0.01029 D84 3.11172 0.00086 0.00000 0.02816 0.02872 3.14043 D85 0.00673 -0.00056 0.00000 -0.01024 -0.01019 -0.00346 D86 -3.13134 -0.00093 0.00000 -0.02020 -0.02025 3.13160 Item Value Threshold Converged? Maximum Force 0.026511 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.347833 0.001800 NO RMS Displacement 0.066058 0.001200 NO Predicted change in Energy=-2.275797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540564 -1.015456 0.685686 2 6 0 1.535667 -1.077829 -0.714708 3 6 0 0.385353 -1.500569 -1.359531 4 6 0 -0.555365 -2.461288 -0.725931 5 6 0 -0.425918 -2.523075 0.785252 6 6 0 0.401286 -1.426774 1.361431 7 6 0 -0.902558 0.196518 0.662773 8 6 0 -0.821292 0.218006 -0.763565 9 6 0 0.022793 1.388762 -1.125285 10 8 0 0.417720 2.055427 0.050908 11 6 0 -0.120895 1.361347 1.152956 12 8 0 0.414043 1.875461 -2.173905 13 8 0 0.145929 1.816765 2.253872 14 1 0 2.360459 -0.507418 1.214291 15 1 0 2.371621 -0.643619 -1.284504 16 1 0 0.306621 -1.398809 -2.454595 17 1 0 -0.352594 -3.483912 -1.151620 18 1 0 -1.611546 -2.209235 -1.014744 19 1 0 0.082401 -3.490579 1.061800 20 1 0 -1.440635 -2.542656 1.262081 21 1 0 0.292149 -1.238015 2.441560 22 1 0 -1.684626 -0.251887 1.277998 23 1 0 -1.609029 -0.117153 -1.442219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401791 0.000000 3 C 2.398491 1.384821 0.000000 4 C 2.911358 2.507288 1.486398 0.000000 5 C 2.479895 2.861194 2.510732 1.517975 0.000000 6 C 1.386999 2.391429 2.722009 2.518428 1.489337 7 C 2.727315 3.076744 2.937436 3.018770 2.763761 8 C 3.033170 2.690136 2.182812 2.692722 3.173119 9 C 3.370980 2.922573 2.921396 3.913647 4.376525 10 O 3.330772 3.413689 3.825637 4.685199 4.713139 11 C 2.937341 3.490264 3.841801 4.281532 3.913691 12 O 4.219444 3.479830 3.472983 4.673732 5.367427 13 O 3.525009 4.372930 4.911080 5.260492 4.617149 14 H 1.099888 2.174095 3.392927 4.010498 3.465667 15 H 2.170384 1.100920 2.164545 3.490439 3.955056 16 H 3.395723 2.154248 1.102596 2.204576 3.506736 17 H 3.612896 3.089604 2.126368 1.126094 2.163344 18 H 3.775231 3.357834 2.146786 1.123594 2.178118 19 H 2.897229 3.330064 3.148772 2.159205 1.127355 20 H 3.398840 3.861578 3.360510 2.177732 1.121338 21 H 2.165910 3.396178 3.811288 3.499667 2.215932 22 H 3.366855 3.875996 3.577789 3.189422 2.642998 23 H 3.905747 3.367682 2.428628 2.668004 3.485662 6 7 8 9 10 6 C 0.000000 7 C 2.196180 0.000000 8 C 2.952220 1.428812 0.000000 9 C 3.775481 2.339845 1.487949 0.000000 10 O 3.720681 2.360732 2.361066 1.408488 0.000000 11 C 2.844248 1.485968 2.338982 2.282933 1.409384 12 O 4.837718 3.549511 2.502453 1.220473 2.232083 13 O 3.373752 2.501224 3.549151 3.408379 2.232461 14 H 2.169153 3.383338 3.815979 3.812321 3.419923 15 H 3.390652 3.901021 3.347905 3.110131 3.589694 16 H 3.817302 3.704749 2.597280 3.101319 4.268681 17 H 3.334003 4.140054 3.751595 4.887184 5.720466 18 H 3.210910 3.017346 2.564974 3.953337 4.841578 19 H 2.109682 3.837193 4.231102 5.347417 5.647347 20 H 2.155861 2.855131 3.479667 4.826717 5.105174 21 H 1.101916 2.578622 3.692231 4.437893 4.071578 22 H 2.395485 1.091420 2.265860 3.373837 3.353998 23 H 3.690112 2.242428 1.092444 2.243006 3.325244 11 12 13 14 15 11 C 0.000000 12 O 3.408589 0.000000 13 O 1.220908 4.436275 0.000000 14 H 3.106953 4.576737 3.374418 0.000000 15 H 4.021658 3.311935 4.850494 2.502529 0.000000 16 H 4.562417 3.288035 5.703981 4.298087 2.490713 17 H 5.370408 5.509599 6.320053 4.670943 3.937800 18 H 4.435090 4.704403 5.475513 4.862263 4.288303 19 H 4.857038 6.274883 5.439943 3.756601 4.341757 20 H 4.122482 5.896235 4.743985 4.311936 4.962331 21 H 2.930492 5.568762 3.064032 2.513537 4.308255 22 H 2.250202 4.565704 2.929604 4.053648 4.813835 23 H 3.336980 2.932354 4.525594 4.792305 4.018410 16 17 18 19 20 16 H 0.000000 17 H 2.545577 0.000000 18 H 2.531664 1.796801 0.000000 19 H 4.097658 2.255768 2.970410 0.000000 20 H 4.263211 2.809937 2.307447 1.805078 0.000000 21 H 4.898815 4.286104 4.063663 2.649864 2.468967 22 H 4.383234 4.257151 3.015497 3.695707 2.303782 23 H 2.517392 3.605293 2.135310 4.528912 3.636572 21 22 23 21 H 0.000000 22 H 2.496790 0.000000 23 H 4.467051 2.724600 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.843505 -0.607898 1.468523 2 6 0 0.911050 0.790353 1.395384 3 6 0 1.378802 1.375532 0.230694 4 6 0 2.371726 0.693593 -0.640189 5 6 0 2.423202 -0.809226 -0.432504 6 6 0 1.294686 -1.341022 0.380988 7 6 0 -0.276219 -0.706348 -1.016386 8 6 0 -0.295604 0.722308 -1.007986 9 6 0 -1.495783 1.128192 -0.227716 10 8 0 -2.180965 -0.025416 0.200714 11 6 0 -1.471203 -1.154442 -0.255250 12 8 0 -1.992994 2.196062 0.091645 13 8 0 -1.940229 -2.239699 0.049460 14 1 0 0.303282 -1.093552 2.294389 15 1 0 0.447949 1.402382 2.184677 16 1 0 1.283992 2.465393 0.093101 17 1 0 3.387580 1.127239 -0.420920 18 1 0 2.160364 0.929121 -1.718297 19 1 0 3.370031 -1.061393 0.125041 20 1 0 2.478981 -1.336730 -1.420445 21 1 0 1.106258 -2.424962 0.319434 22 1 0 0.198889 -1.361051 -1.749076 23 1 0 0.071200 1.359738 -1.815805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568707 0.8460369 0.6439123 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.6601545184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 0.015968 -0.002066 0.006656 Ang= 2.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500129836817E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459167 0.000474032 0.001123987 2 6 0.002770528 0.000886672 0.000179822 3 6 0.000232840 0.000877878 -0.003851548 4 6 -0.001184126 -0.002909798 -0.001353398 5 6 -0.000333199 -0.001186097 0.003185115 6 6 0.001865544 -0.001511023 0.001325451 7 6 0.002604404 0.002895060 -0.025589285 8 6 -0.008067104 0.005264531 0.027611649 9 6 0.000462438 -0.000467568 0.001206530 10 8 0.000247012 -0.000110076 0.000155169 11 6 0.002413837 -0.001699389 -0.000797517 12 8 -0.000136178 -0.000109665 -0.000297866 13 8 -0.000919765 0.000269145 0.000089110 14 1 0.000469134 0.000167437 0.000069836 15 1 0.000144299 -0.000035488 -0.000238412 16 1 -0.000742721 0.000431365 -0.000179702 17 1 0.000530642 0.000012383 -0.000193103 18 1 -0.000171315 -0.000768638 0.000137705 19 1 -0.000768382 -0.000406233 0.000970297 20 1 -0.000258982 0.000401583 -0.000299859 21 1 0.000060094 -0.000135303 -0.000101390 22 1 -0.000678557 0.000086686 -0.002080258 23 1 0.001918723 -0.002427493 -0.001072332 ------------------------------------------------------------------- Cartesian Forces: Max 0.027611649 RMS 0.004836332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020838727 RMS 0.002011369 Search for a saddle point. Step number 12 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 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08741 -0.00114 0.00584 0.00785 0.00916 Eigenvalues --- 0.01141 0.01194 0.01326 0.01637 0.01766 Eigenvalues --- 0.02199 0.02217 0.02564 0.02604 0.02719 Eigenvalues --- 0.03011 0.03299 0.03775 0.03933 0.04160 Eigenvalues --- 0.04279 0.04550 0.04808 0.05064 0.07052 Eigenvalues --- 0.07201 0.08243 0.08780 0.08827 0.09298 Eigenvalues --- 0.09696 0.10466 0.10961 0.13378 0.14364 Eigenvalues --- 0.14756 0.15751 0.16940 0.18032 0.21492 Eigenvalues --- 0.26119 0.32483 0.32691 0.34292 0.34686 Eigenvalues --- 0.35573 0.35625 0.36385 0.37219 0.37410 Eigenvalues --- 0.37616 0.38483 0.38494 0.42681 0.43553 Eigenvalues --- 0.43725 0.52566 0.53022 0.53526 0.62288 Eigenvalues --- 0.71738 1.17705 1.18457 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D11 1 -0.52241 -0.48180 0.24863 -0.17897 -0.16106 D8 D17 D5 R4 R2 1 0.16031 0.15385 0.13916 0.13829 0.13468 RFO step: Lambda0=8.635484261D-04 Lambda=-2.84645139D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06880545 RMS(Int)= 0.00271084 Iteration 2 RMS(Cart)= 0.00341534 RMS(Int)= 0.00070047 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00070046 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64900 0.00055 0.00000 -0.00538 -0.00524 2.64376 R2 2.62105 0.00027 0.00000 0.00697 0.00720 2.62825 R3 2.07849 0.00046 0.00000 0.00095 0.00095 2.07943 R4 2.61693 0.00253 0.00000 0.00974 0.00965 2.62658 R5 2.08044 0.00022 0.00000 -0.00036 -0.00036 2.08008 R6 2.80888 0.00254 0.00000 0.00575 0.00550 2.81438 R7 4.12492 0.00301 0.00000 -0.01722 -0.01746 4.10746 R8 2.08360 0.00027 0.00000 -0.00047 -0.00047 2.08313 R9 2.86856 0.00108 0.00000 0.00644 0.00670 2.87526 R10 2.12801 0.00016 0.00000 0.00009 0.00009 2.12810 R11 2.12328 -0.00005 0.00000 -0.00175 -0.00175 2.12154 R12 2.81444 0.00079 0.00000 0.00139 0.00185 2.81629 R13 2.13039 0.00024 0.00000 -0.00161 -0.00161 2.12878 R14 2.11902 0.00010 0.00000 0.00130 0.00130 2.12032 R15 4.15018 0.00355 0.00000 -0.04451 -0.04452 4.10565 R16 2.08232 -0.00013 0.00000 0.00060 0.00060 2.08292 R17 2.70006 -0.02084 0.00000 -0.02604 -0.02677 2.67330 R18 2.80807 0.00024 0.00000 0.00507 0.00502 2.81309 R19 2.06249 -0.00072 0.00000 0.00216 0.00216 2.06465 R20 2.81182 0.00051 0.00000 0.00121 0.00108 2.81289 R21 2.06442 0.00003 0.00000 0.00035 0.00035 2.06477 R22 2.66166 -0.00232 0.00000 0.00051 0.00075 2.66241 R23 2.30636 0.00017 0.00000 0.00011 0.00011 2.30647 R24 2.66335 -0.00257 0.00000 -0.00113 -0.00085 2.66250 R25 2.30718 -0.00002 0.00000 -0.00049 -0.00049 2.30669 A1 2.06082 -0.00046 0.00000 0.00274 0.00205 2.06288 A2 2.09818 -0.00010 0.00000 0.00078 0.00109 2.09927 A3 2.11195 0.00046 0.00000 -0.00365 -0.00328 2.10868 A4 2.07334 -0.00113 0.00000 -0.00543 -0.00644 2.06691 A5 2.09076 0.00060 0.00000 0.00562 0.00616 2.09692 A6 2.10615 0.00042 0.00000 0.00036 0.00081 2.10696 A7 2.12296 0.00064 0.00000 -0.01898 -0.02072 2.10224 A8 1.66263 -0.00151 0.00000 0.01860 0.01911 1.68174 A9 2.08702 0.00010 0.00000 0.00476 0.00484 2.09186 A10 1.61345 0.00053 0.00000 0.02841 0.02784 1.64129 A11 2.02396 -0.00068 0.00000 0.00312 0.00419 2.02815 A12 1.73050 0.00091 0.00000 -0.01516 -0.01485 1.71565 A13 1.97871 -0.00048 0.00000 0.00760 0.00350 1.98221 A14 1.88794 0.00016 0.00000 -0.01086 -0.00971 1.87823 A15 1.91809 0.00027 0.00000 0.00117 0.00252 1.92060 A16 1.90076 0.00116 0.00000 -0.00039 0.00097 1.90174 A17 1.92323 -0.00092 0.00000 -0.00426 -0.00318 1.92005 A18 1.85023 -0.00013 0.00000 0.00657 0.00595 1.85618 A19 1.98509 -0.00109 0.00000 0.00324 -0.00016 1.98492 A20 1.89398 0.00171 0.00000 0.00457 0.00551 1.89949 A21 1.92503 -0.00084 0.00000 -0.00540 -0.00440 1.92063 A22 1.86125 -0.00013 0.00000 0.00822 0.00920 1.87046 A23 1.92938 0.00083 0.00000 -0.00729 -0.00627 1.92312 A24 1.86369 -0.00037 0.00000 -0.00296 -0.00343 1.86026 A25 2.07834 0.00192 0.00000 0.01199 0.01118 2.08952 A26 1.68451 -0.00219 0.00000 0.00192 0.00233 1.68684 A27 2.10380 -0.00029 0.00000 -0.00700 -0.00697 2.09683 A28 1.66219 0.00071 0.00000 -0.00285 -0.00380 1.65839 A29 2.03790 -0.00156 0.00000 -0.00796 -0.00714 2.03076 A30 1.69755 0.00136 0.00000 0.00890 0.00927 1.70682 A31 1.87017 0.00266 0.00000 0.00616 0.00470 1.87487 A32 1.73368 -0.00274 0.00000 0.01135 0.01227 1.74595 A33 1.51318 -0.00026 0.00000 0.02140 0.02196 1.53514 A34 1.86251 0.00209 0.00000 0.00271 0.00283 1.86534 A35 2.22641 -0.00192 0.00000 -0.01469 -0.01524 2.21117 A36 2.10952 -0.00017 0.00000 -0.00576 -0.00619 2.10332 A37 1.86727 0.00170 0.00000 0.00997 0.00835 1.87562 A38 1.81267 -0.00271 0.00000 -0.04987 -0.04921 1.76346 A39 1.55824 -0.00080 0.00000 -0.00889 -0.00817 1.55007 A40 1.86166 0.00150 0.00000 0.00435 0.00464 1.86630 A41 2.18282 -0.00019 0.00000 0.01379 0.01322 2.19604 A42 2.09374 -0.00043 0.00000 0.00807 0.00720 2.10094 A43 1.90548 0.00054 0.00000 -0.00165 -0.00201 1.90347 A44 2.35250 -0.00061 0.00000 -0.00038 -0.00020 2.35231 A45 2.02512 0.00007 0.00000 0.00204 0.00222 2.02734 A46 1.88886 -0.00449 0.00000 -0.00320 -0.00315 1.88571 A47 1.90618 0.00036 0.00000 -0.00196 -0.00222 1.90395 A48 2.35296 -0.00056 0.00000 -0.00096 -0.00085 2.35211 A49 2.02402 0.00020 0.00000 0.00299 0.00310 2.02712 D1 0.03831 0.00009 0.00000 -0.03026 -0.02998 0.00833 D2 3.00894 -0.00062 0.00000 -0.02659 -0.02635 2.98259 D3 -2.93760 0.00078 0.00000 -0.02900 -0.02879 -2.96639 D4 0.03303 0.00007 0.00000 -0.02534 -0.02517 0.00786 D5 0.56822 0.00109 0.00000 0.01353 0.01312 0.58134 D6 -1.17201 0.00114 0.00000 0.01319 0.01379 -1.15822 D7 -2.95961 0.00097 0.00000 0.00314 0.00308 -2.95652 D8 -2.74042 0.00034 0.00000 0.01271 0.01236 -2.72805 D9 1.80254 0.00039 0.00000 0.01237 0.01303 1.81557 D10 0.01494 0.00022 0.00000 0.00232 0.00233 0.01726 D11 -0.51996 -0.00083 0.00000 -0.04870 -0.04793 -0.56789 D12 1.15808 -0.00105 0.00000 -0.00634 -0.00693 1.15115 D13 2.96701 -0.00088 0.00000 -0.01174 -0.01155 2.95546 D14 2.79415 -0.00013 0.00000 -0.05292 -0.05211 2.74204 D15 -1.81099 -0.00035 0.00000 -0.01056 -0.01111 -1.82211 D16 -0.00206 -0.00018 0.00000 -0.01596 -0.01574 -0.01779 D17 0.36502 0.00109 0.00000 0.14501 0.14487 0.50989 D18 -1.74485 -0.00017 0.00000 0.14823 0.14820 -1.59665 D19 2.52579 -0.00025 0.00000 0.14583 0.14518 2.67097 D20 -1.34029 0.00247 0.00000 0.10761 0.10830 -1.23199 D21 2.83302 0.00120 0.00000 0.11083 0.11162 2.94464 D22 0.82048 0.00113 0.00000 0.10843 0.10860 0.92908 D23 -3.11022 0.00128 0.00000 0.10981 0.11013 -3.00010 D24 1.06309 0.00001 0.00000 0.11304 0.11345 1.17654 D25 -0.94945 -0.00006 0.00000 0.11063 0.11043 -0.83902 D26 -1.09078 -0.00053 0.00000 0.07206 0.07166 -1.01912 D27 0.87437 0.00064 0.00000 0.05923 0.05893 0.93330 D28 2.98192 -0.00038 0.00000 0.05854 0.05882 3.04075 D29 1.03999 0.00002 0.00000 0.05875 0.05742 1.09741 D30 3.00514 0.00119 0.00000 0.04592 0.04469 3.04984 D31 -1.17049 0.00017 0.00000 0.04522 0.04459 -1.12591 D32 3.07838 -0.00045 0.00000 0.06571 0.06519 -3.13962 D33 -1.23966 0.00072 0.00000 0.05288 0.05246 -1.18719 D34 0.86789 -0.00031 0.00000 0.05219 0.05236 0.92025 D35 0.20868 -0.00072 0.00000 -0.15588 -0.15583 0.05285 D36 -1.85961 -0.00104 0.00000 -0.17134 -0.17113 -2.03073 D37 2.38768 -0.00111 0.00000 -0.16741 -0.16771 2.21997 D38 2.31130 -0.00001 0.00000 -0.16499 -0.16519 2.14611 D39 0.24302 -0.00033 0.00000 -0.18045 -0.18049 0.06253 D40 -1.79288 -0.00040 0.00000 -0.17652 -0.17707 -1.96995 D41 -1.94928 -0.00002 0.00000 -0.15970 -0.15925 -2.10853 D42 2.26562 -0.00034 0.00000 -0.17515 -0.17455 2.09108 D43 0.22972 -0.00041 0.00000 -0.17122 -0.17113 0.05860 D44 -0.67876 -0.00079 0.00000 0.08903 0.08904 -0.58972 D45 1.07440 -0.00254 0.00000 0.09195 0.09171 1.16611 D46 2.83473 -0.00092 0.00000 0.09904 0.09887 2.93359 D47 1.40821 0.00060 0.00000 0.10219 0.10210 1.51030 D48 -3.12182 -0.00116 0.00000 0.10511 0.10476 -3.01706 D49 -1.36149 0.00047 0.00000 0.11220 0.11192 -1.24957 D50 -2.85543 0.00050 0.00000 0.09955 0.09993 -2.75549 D51 -1.10227 -0.00125 0.00000 0.10247 0.10260 -0.99967 D52 0.65806 0.00038 0.00000 0.10956 0.10976 0.76782 D53 0.92547 0.00141 0.00000 0.06504 0.06523 0.99069 D54 -1.00904 -0.00056 0.00000 0.05583 0.05582 -0.95322 D55 -3.11654 -0.00026 0.00000 0.05797 0.05778 -3.05876 D56 -1.17090 -0.00031 0.00000 0.05299 0.05412 -1.11678 D57 -3.10540 -0.00228 0.00000 0.04378 0.04471 -3.06070 D58 1.07028 -0.00198 0.00000 0.04592 0.04667 1.11695 D59 3.05500 0.00092 0.00000 0.06016 0.06059 3.11559 D60 1.12049 -0.00106 0.00000 0.05095 0.05118 1.17167 D61 -0.98701 -0.00076 0.00000 0.05308 0.05314 -0.93387 D62 0.09813 -0.00033 0.00000 -0.08012 -0.08052 0.01761 D63 -1.83331 0.00134 0.00000 -0.02989 -0.03045 -1.86376 D64 1.86865 -0.00014 0.00000 -0.07768 -0.07855 1.79010 D65 1.94220 -0.00149 0.00000 -0.06386 -0.06368 1.87852 D66 0.01076 0.00018 0.00000 -0.01363 -0.01362 -0.00285 D67 -2.57047 -0.00130 0.00000 -0.06142 -0.06171 -2.63218 D68 -1.63473 -0.00135 0.00000 -0.10737 -0.10681 -1.74154 D69 2.71702 0.00032 0.00000 -0.05714 -0.05674 2.66028 D70 0.13578 -0.00116 0.00000 -0.10493 -0.10484 0.03095 D71 1.93568 0.00206 0.00000 0.01730 0.01637 1.95205 D72 -1.19764 0.00125 0.00000 0.00604 0.00525 -1.19238 D73 -0.00490 -0.00037 0.00000 0.00546 0.00559 0.00070 D74 -3.13822 -0.00119 0.00000 -0.00580 -0.00552 3.13945 D75 -2.74646 0.00008 0.00000 0.04834 0.04844 -2.69803 D76 0.40340 -0.00073 0.00000 0.03707 0.03732 0.44073 D77 -1.98252 -0.00129 0.00000 0.02613 0.02710 -1.95541 D78 1.17357 -0.00139 0.00000 0.02534 0.02615 1.19972 D79 -0.01330 0.00003 0.00000 0.01759 0.01743 0.00413 D80 -3.14040 -0.00007 0.00000 0.01680 0.01648 -3.12392 D81 2.60223 0.00147 0.00000 0.06473 0.06476 2.66699 D82 -0.52487 0.00137 0.00000 0.06394 0.06380 -0.46106 D83 0.01029 -0.00032 0.00000 -0.01430 -0.01398 -0.00369 D84 3.14043 -0.00024 0.00000 -0.01369 -0.01324 3.12719 D85 -0.00346 0.00039 0.00000 0.00559 0.00536 0.00190 D86 3.13160 0.00103 0.00000 0.01446 0.01414 -3.13745 Item Value Threshold Converged? Maximum Force 0.020839 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.351630 0.001800 NO RMS Displacement 0.068714 0.001200 NO Predicted change in Energy=-1.569146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536244 -1.031223 0.698843 2 6 0 1.537379 -1.045533 -0.700103 3 6 0 0.383437 -1.453959 -1.358510 4 6 0 -0.503632 -2.487464 -0.756003 5 6 0 -0.473456 -2.503402 0.765135 6 6 0 0.381387 -1.436919 1.359194 7 6 0 -0.877020 0.205920 0.697556 8 6 0 -0.860936 0.208697 -0.716997 9 6 0 -0.027593 1.367725 -1.138759 10 8 0 0.445582 2.035683 0.007931 11 6 0 -0.049917 1.361295 1.141411 12 8 0 0.303911 1.842469 -2.213196 13 8 0 0.269804 1.823708 2.224895 14 1 0 2.365127 -0.561648 1.249577 15 1 0 2.372184 -0.593049 -1.256851 16 1 0 0.292780 -1.309612 -2.447599 17 1 0 -0.166519 -3.491305 -1.139220 18 1 0 -1.557249 -2.348563 -1.117917 19 1 0 -0.059139 -3.492451 1.110289 20 1 0 -1.517119 -2.434110 1.171223 21 1 0 0.279012 -1.275804 2.444775 22 1 0 -1.666064 -0.190986 1.340653 23 1 0 -1.656055 -0.165459 -1.366327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399019 0.000000 3 C 2.395907 1.389925 0.000000 4 C 2.897983 2.499602 1.489308 0.000000 5 C 2.492108 2.883706 2.519021 1.521521 0.000000 6 C 1.390808 2.393784 2.717758 2.522094 1.490318 7 C 2.711894 3.057598 2.927688 3.083272 2.740046 8 C 3.047700 2.706528 2.173575 2.720013 3.114858 9 C 3.402546 2.909531 2.859919 3.903280 4.336961 10 O 3.327585 3.344731 3.748149 4.684385 4.692684 11 C 2.904465 3.421038 3.789862 4.314972 3.906002 12 O 4.272789 3.485894 3.406354 4.639381 5.325538 13 O 3.476110 4.288928 4.857654 5.298127 4.626793 14 H 1.100389 2.172686 3.394913 3.995109 3.473132 15 H 2.171527 1.100731 2.169473 3.479938 3.979389 16 H 3.394672 2.161598 1.102347 2.209774 3.511967 17 H 3.511393 3.012953 2.121631 1.126142 2.167194 18 H 3.821741 3.383663 2.150457 1.122669 2.178180 19 H 2.961786 3.437120 3.232072 2.165783 1.126502 20 H 3.393267 3.841869 3.312455 2.178119 1.122025 21 H 2.165348 3.395109 3.808887 3.510787 2.212328 22 H 3.372343 3.893197 3.616771 3.319793 2.664733 23 H 3.899391 3.378817 2.412430 2.663133 3.377521 6 7 8 9 10 6 C 0.000000 7 C 2.172619 0.000000 8 C 2.926087 1.414647 0.000000 9 C 3.777971 2.333103 1.488519 0.000000 10 O 3.726795 2.360698 2.360167 1.408886 0.000000 11 C 2.839622 1.488623 2.332363 2.280289 1.408935 12 O 4.849986 3.541944 2.502936 1.220529 2.234012 13 O 3.375438 2.503040 3.541407 3.407424 2.234001 14 H 2.171023 3.377189 3.855947 3.892524 3.460126 15 H 3.393976 3.874968 3.374507 3.101211 3.495955 16 H 3.809951 3.682019 2.575132 2.997304 4.152586 17 H 3.280666 4.189036 3.788205 4.861015 5.677871 18 H 3.274979 3.206874 2.680517 4.018841 4.949796 19 H 2.116891 3.810148 4.204801 5.355420 5.659523 20 H 2.152684 2.757507 3.313665 4.691338 5.018415 21 H 1.102236 2.566065 3.674238 4.463627 4.114839 22 H 2.396820 1.092565 2.245418 3.355839 3.345632 23 H 3.632663 2.237059 1.092629 2.248184 3.339235 11 12 13 14 15 11 C 0.000000 12 O 3.407362 0.000000 13 O 1.220649 4.438262 0.000000 14 H 3.088988 4.692461 3.321377 0.000000 15 H 3.929083 3.335281 4.731096 2.506634 0.000000 16 H 4.486889 3.160804 5.625870 4.303857 2.501052 17 H 5.363077 5.461124 6.305316 4.549557 3.854703 18 H 4.597789 4.714690 5.649811 4.917635 4.305993 19 H 4.853855 6.295930 5.441700 3.806058 4.463318 20 H 4.069234 5.749745 4.736278 4.310927 4.940822 21 H 2.959939 5.605438 3.107315 2.508065 4.306919 22 H 2.249712 4.543741 2.930608 4.049221 4.818311 23 H 3.346552 2.930944 4.534600 4.813505 4.052348 16 17 18 19 20 16 H 0.000000 17 H 2.585071 0.000000 18 H 2.504013 1.800122 0.000000 19 H 4.188937 2.252070 2.918512 0.000000 20 H 4.199536 2.877486 2.291090 1.802638 0.000000 21 H 4.892509 4.236975 4.149150 2.609353 2.487909 22 H 4.408996 4.392096 3.272850 3.678987 2.254439 23 H 2.505233 3.651238 2.199412 4.444394 3.406646 21 22 23 21 H 0.000000 22 H 2.485806 0.000000 23 H 4.416089 2.707119 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.852283 -0.688458 1.438913 2 6 0 0.864654 0.710492 1.432666 3 6 0 1.321826 1.363011 0.293761 4 6 0 2.393614 0.757139 -0.544229 5 6 0 2.410271 -0.763777 -0.504692 6 6 0 1.308538 -1.354684 0.306516 7 6 0 -0.279102 -0.702785 -1.025662 8 6 0 -0.284472 0.711831 -1.017803 9 6 0 -1.479094 1.136458 -0.237894 10 8 0 -2.165394 -0.008598 0.212442 11 6 0 -1.468643 -1.143790 -0.246877 12 8 0 -1.969202 2.211997 0.066576 13 8 0 -1.943025 -2.226181 0.058696 14 1 0 0.347963 -1.235241 2.249805 15 1 0 0.375666 1.271233 2.243882 16 1 0 1.180082 2.451339 0.190706 17 1 0 3.381385 1.143851 -0.166130 18 1 0 2.300025 1.112868 -1.604928 19 1 0 3.380895 -1.105010 -0.045938 20 1 0 2.386823 -1.175870 -1.548038 21 1 0 1.153468 -2.441081 0.203466 22 1 0 0.152492 -1.349702 -1.793074 23 1 0 0.122923 1.357247 -1.799662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571273 0.8530780 0.6479347 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1885117265 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.013013 0.001905 -0.000451 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.513824662610E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252248 0.000084988 0.000352712 2 6 0.000801964 0.000172680 -0.000037897 3 6 0.000098490 0.000044403 -0.000989073 4 6 -0.000098227 -0.000547746 -0.000451923 5 6 -0.000036972 -0.000152954 0.001043764 6 6 0.000852502 -0.000951581 0.000316305 7 6 0.000351399 0.001145817 -0.008792559 8 6 -0.002531342 0.001867383 0.009488817 9 6 0.000223605 -0.000246671 0.000397436 10 8 0.000142962 -0.000045688 0.000048160 11 6 0.000774196 -0.000637889 -0.000242861 12 8 0.000012953 -0.000079623 -0.000092457 13 8 -0.000370818 0.000159032 0.000058229 14 1 0.000120244 0.000135967 0.000020134 15 1 0.000006199 0.000092776 -0.000042341 16 1 -0.000311481 0.000109515 -0.000059563 17 1 0.000106793 0.000021907 -0.000185045 18 1 -0.000033688 -0.000166984 -0.000029239 19 1 -0.000307217 -0.000087615 0.000410362 20 1 -0.000092932 0.000103685 -0.000049262 21 1 0.000000052 -0.000003022 -0.000025136 22 1 -0.000127292 -0.000169605 -0.000777520 23 1 0.000670860 -0.000848776 -0.000361044 ------------------------------------------------------------------- Cartesian Forces: Max 0.009488817 RMS 0.001650269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007205552 RMS 0.000685783 Search for a saddle point. Step number 13 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 7 8 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09724 0.00123 0.00299 0.00807 0.00898 Eigenvalues --- 0.01136 0.01173 0.01309 0.01654 0.01755 Eigenvalues --- 0.02159 0.02213 0.02563 0.02599 0.02660 Eigenvalues --- 0.03023 0.03285 0.03775 0.03928 0.04159 Eigenvalues --- 0.04283 0.04554 0.04833 0.05063 0.07121 Eigenvalues --- 0.07204 0.08256 0.08783 0.08830 0.09302 Eigenvalues --- 0.09693 0.10477 0.10969 0.13378 0.14370 Eigenvalues --- 0.14816 0.15789 0.16941 0.18038 0.22626 Eigenvalues --- 0.26152 0.32487 0.33072 0.34330 0.35000 Eigenvalues --- 0.35631 0.36020 0.36384 0.37222 0.37433 Eigenvalues --- 0.37614 0.38488 0.38614 0.42684 0.43620 Eigenvalues --- 0.43890 0.52560 0.53150 0.53542 0.62304 Eigenvalues --- 0.71990 1.17705 1.18460 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 0.49801 0.49643 -0.24871 0.18228 -0.16991 D11 D44 D5 D17 R4 1 0.16053 0.14753 -0.14571 -0.14453 -0.13303 RFO step: Lambda0=1.064931452D-04 Lambda=-3.66647736D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01677769 RMS(Int)= 0.00019169 Iteration 2 RMS(Cart)= 0.00024228 RMS(Int)= 0.00005420 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64376 0.00014 0.00000 -0.00381 -0.00378 2.63998 R2 2.62825 -0.00003 0.00000 0.00406 0.00409 2.63234 R3 2.07943 0.00016 0.00000 0.00055 0.00055 2.07998 R4 2.62658 0.00065 0.00000 0.00826 0.00825 2.63483 R5 2.08008 0.00006 0.00000 -0.00034 -0.00034 2.07974 R6 2.81438 0.00042 0.00000 0.00316 0.00312 2.81751 R7 4.10746 0.00090 0.00000 -0.03717 -0.03718 4.07028 R8 2.08313 0.00010 0.00000 0.00044 0.00044 2.08358 R9 2.87526 0.00040 0.00000 0.00283 0.00283 2.87809 R10 2.12810 0.00008 0.00000 -0.00038 -0.00038 2.12772 R11 2.12154 0.00002 0.00000 -0.00028 -0.00028 2.12125 R12 2.81629 -0.00008 0.00000 -0.00015 -0.00012 2.81617 R13 2.12878 0.00009 0.00000 -0.00079 -0.00079 2.12799 R14 2.12032 0.00008 0.00000 0.00093 0.00093 2.12125 R15 4.10565 0.00130 0.00000 -0.00392 -0.00393 4.10173 R16 2.08292 -0.00003 0.00000 -0.00002 -0.00002 2.08291 R17 2.67330 -0.00721 0.00000 -0.01249 -0.01251 2.66078 R18 2.81309 0.00007 0.00000 -0.00055 -0.00057 2.81252 R19 2.06465 -0.00030 0.00000 -0.00023 -0.00023 2.06442 R20 2.81289 0.00015 0.00000 0.00291 0.00292 2.81581 R21 2.06477 0.00002 0.00000 0.00215 0.00215 2.06692 R22 2.66241 -0.00076 0.00000 -0.00043 -0.00042 2.66199 R23 2.30647 0.00005 0.00000 0.00003 0.00003 2.30650 R24 2.66250 -0.00085 0.00000 0.00040 0.00039 2.66289 R25 2.30669 0.00001 0.00000 -0.00009 -0.00009 2.30660 A1 2.06288 -0.00019 0.00000 -0.00015 -0.00019 2.06269 A2 2.09927 -0.00002 0.00000 0.00150 0.00152 2.10080 A3 2.10868 0.00017 0.00000 -0.00125 -0.00122 2.10746 A4 2.06691 -0.00040 0.00000 -0.00434 -0.00442 2.06248 A5 2.09692 0.00018 0.00000 0.00443 0.00448 2.10140 A6 2.10696 0.00017 0.00000 -0.00046 -0.00043 2.10653 A7 2.10224 0.00030 0.00000 -0.00925 -0.00955 2.09268 A8 1.68174 -0.00047 0.00000 0.01185 0.01196 1.69370 A9 2.09186 0.00003 0.00000 0.00029 0.00026 2.09212 A10 1.64129 0.00010 0.00000 0.01601 0.01605 1.65733 A11 2.02815 -0.00029 0.00000 0.00056 0.00058 2.02873 A12 1.71565 0.00028 0.00000 -0.00549 -0.00551 1.71014 A13 1.98221 -0.00019 0.00000 -0.00020 -0.00051 1.98171 A14 1.87823 0.00001 0.00000 -0.00109 -0.00101 1.87722 A15 1.92060 0.00005 0.00000 -0.00164 -0.00154 1.91907 A16 1.90174 0.00045 0.00000 0.00339 0.00349 1.90523 A17 1.92005 -0.00022 0.00000 -0.00219 -0.00211 1.91794 A18 1.85618 -0.00007 0.00000 0.00200 0.00195 1.85813 A19 1.98492 -0.00037 0.00000 -0.00347 -0.00372 1.98120 A20 1.89949 0.00060 0.00000 0.00675 0.00682 1.90631 A21 1.92063 -0.00023 0.00000 -0.00342 -0.00336 1.91726 A22 1.87046 -0.00004 0.00000 0.00482 0.00489 1.87535 A23 1.92312 0.00021 0.00000 -0.00211 -0.00207 1.92105 A24 1.86026 -0.00016 0.00000 -0.00210 -0.00213 1.85813 A25 2.08952 0.00069 0.00000 0.00378 0.00372 2.09323 A26 1.68684 -0.00066 0.00000 -0.00054 -0.00050 1.68635 A27 2.09683 -0.00010 0.00000 -0.00200 -0.00199 2.09484 A28 1.65839 0.00007 0.00000 -0.00325 -0.00328 1.65511 A29 2.03076 -0.00052 0.00000 -0.00143 -0.00138 2.02938 A30 1.70682 0.00046 0.00000 0.00293 0.00293 1.70975 A31 1.87487 0.00084 0.00000 0.00251 0.00249 1.87737 A32 1.74595 -0.00093 0.00000 -0.00366 -0.00365 1.74230 A33 1.53514 -0.00007 0.00000 0.00686 0.00689 1.54203 A34 1.86534 0.00075 0.00000 0.00329 0.00329 1.86863 A35 2.21117 -0.00070 0.00000 -0.01117 -0.01119 2.19998 A36 2.10332 -0.00002 0.00000 0.00486 0.00487 2.10819 A37 1.87562 0.00060 0.00000 0.00187 0.00175 1.87738 A38 1.76346 -0.00098 0.00000 -0.02621 -0.02619 1.73727 A39 1.55007 -0.00030 0.00000 0.00369 0.00372 1.55379 A40 1.86630 0.00053 0.00000 0.00023 0.00016 1.86646 A41 2.19604 -0.00007 0.00000 0.00623 0.00617 2.20221 A42 2.10094 -0.00016 0.00000 0.00314 0.00306 2.10400 A43 1.90347 0.00018 0.00000 -0.00068 -0.00068 1.90279 A44 2.35231 -0.00020 0.00000 -0.00069 -0.00070 2.35161 A45 2.02734 0.00002 0.00000 0.00143 0.00142 2.02876 A46 1.88571 -0.00154 0.00000 -0.00153 -0.00155 1.88416 A47 1.90395 0.00010 0.00000 -0.00128 -0.00133 1.90262 A48 2.35211 -0.00017 0.00000 0.00035 0.00036 2.35247 A49 2.02712 0.00007 0.00000 0.00090 0.00091 2.02803 D1 0.00833 0.00006 0.00000 0.00001 0.00006 0.00839 D2 2.98259 -0.00022 0.00000 -0.00254 -0.00247 2.98011 D3 -2.96639 0.00031 0.00000 -0.00057 -0.00056 -2.96695 D4 0.00786 0.00003 0.00000 -0.00311 -0.00308 0.00478 D5 0.58134 0.00027 0.00000 0.00565 0.00561 0.58695 D6 -1.15822 0.00044 0.00000 0.00896 0.00896 -1.14926 D7 -2.95652 0.00033 0.00000 0.00634 0.00631 -2.95022 D8 -2.72805 -0.00001 0.00000 0.00650 0.00650 -2.72156 D9 1.81557 0.00016 0.00000 0.00981 0.00984 1.82541 D10 0.01726 0.00006 0.00000 0.00719 0.00720 0.02446 D11 -0.56789 -0.00023 0.00000 -0.02577 -0.02565 -0.59354 D12 1.15115 -0.00034 0.00000 -0.00154 -0.00154 1.14961 D13 2.95546 -0.00030 0.00000 -0.00064 -0.00059 2.95488 D14 2.74204 0.00005 0.00000 -0.02370 -0.02360 2.71844 D15 -1.82211 -0.00006 0.00000 0.00053 0.00051 -1.82160 D16 -0.01779 -0.00001 0.00000 0.00144 0.00146 -0.01633 D17 0.50989 0.00031 0.00000 0.04811 0.04808 0.55798 D18 -1.59665 -0.00014 0.00000 0.04473 0.04471 -1.55194 D19 2.67097 -0.00009 0.00000 0.04383 0.04376 2.71473 D20 -1.23199 0.00075 0.00000 0.02607 0.02613 -1.20586 D21 2.94464 0.00030 0.00000 0.02269 0.02276 2.96741 D22 0.92908 0.00035 0.00000 0.02179 0.02181 0.95089 D23 -3.00010 0.00044 0.00000 0.02390 0.02393 -2.97616 D24 1.17654 -0.00002 0.00000 0.02052 0.02056 1.19710 D25 -0.83902 0.00004 0.00000 0.01962 0.01961 -0.81941 D26 -1.01912 -0.00018 0.00000 0.01106 0.01101 -1.00811 D27 0.93330 0.00019 0.00000 0.00100 0.00097 0.93428 D28 3.04075 -0.00013 0.00000 0.00260 0.00258 3.04333 D29 1.09741 0.00007 0.00000 0.00621 0.00617 1.10359 D30 3.04984 0.00043 0.00000 -0.00386 -0.00386 3.04597 D31 -1.12591 0.00012 0.00000 -0.00226 -0.00225 -1.12816 D32 -3.13962 -0.00016 0.00000 0.00913 0.00911 -3.13051 D33 -1.18719 0.00020 0.00000 -0.00093 -0.00093 -1.18812 D34 0.92025 -0.00011 0.00000 0.00067 0.00068 0.92093 D35 0.05285 -0.00017 0.00000 -0.04255 -0.04254 0.01031 D36 -2.03073 -0.00030 0.00000 -0.05113 -0.05111 -2.08184 D37 2.21997 -0.00034 0.00000 -0.05056 -0.05057 2.16940 D38 2.14611 0.00003 0.00000 -0.04169 -0.04170 2.10441 D39 0.06253 -0.00010 0.00000 -0.05027 -0.05027 0.01226 D40 -1.96995 -0.00014 0.00000 -0.04971 -0.04974 -2.01969 D41 -2.10853 0.00008 0.00000 -0.03857 -0.03853 -2.14706 D42 2.09108 -0.00006 0.00000 -0.04714 -0.04710 2.04398 D43 0.05860 -0.00009 0.00000 -0.04658 -0.04657 0.01203 D44 -0.58972 -0.00020 0.00000 0.01845 0.01845 -0.57127 D45 1.16611 -0.00080 0.00000 0.01662 0.01663 1.18273 D46 2.93359 -0.00034 0.00000 0.01797 0.01797 2.95156 D47 1.51030 0.00030 0.00000 0.02810 0.02809 1.53839 D48 -3.01706 -0.00030 0.00000 0.02627 0.02626 -2.99079 D49 -1.24957 0.00016 0.00000 0.02762 0.02761 -1.22196 D50 -2.75549 0.00020 0.00000 0.02719 0.02721 -2.72829 D51 -0.99967 -0.00039 0.00000 0.02536 0.02538 -0.97429 D52 0.76782 0.00006 0.00000 0.02671 0.02672 0.79454 D53 0.99069 0.00048 0.00000 0.00962 0.00960 1.00030 D54 -0.95322 -0.00022 0.00000 0.00673 0.00672 -0.94651 D55 -3.05876 -0.00013 0.00000 0.00075 0.00074 -3.05803 D56 -1.11678 -0.00012 0.00000 0.00646 0.00651 -1.11027 D57 -3.06070 -0.00082 0.00000 0.00357 0.00362 -3.05708 D58 1.11695 -0.00073 0.00000 -0.00241 -0.00236 1.11459 D59 3.11559 0.00032 0.00000 0.00807 0.00808 3.12367 D60 1.17167 -0.00038 0.00000 0.00518 0.00519 1.17686 D61 -0.93387 -0.00028 0.00000 -0.00080 -0.00079 -0.93466 D62 0.01761 -0.00012 0.00000 -0.01259 -0.01262 0.00499 D63 -1.86376 0.00052 0.00000 0.01614 0.01612 -1.84764 D64 1.79010 -0.00006 0.00000 -0.00330 -0.00335 1.78675 D65 1.87852 -0.00051 0.00000 -0.01431 -0.01432 1.86419 D66 -0.00285 0.00013 0.00000 0.01442 0.01442 0.01157 D67 -2.63218 -0.00045 0.00000 -0.00502 -0.00505 -2.63723 D68 -1.74154 -0.00039 0.00000 -0.01861 -0.01859 -1.76013 D69 2.66028 0.00025 0.00000 0.01012 0.01015 2.67043 D70 0.03095 -0.00033 0.00000 -0.00932 -0.00931 0.02163 D71 1.95205 0.00060 0.00000 -0.01337 -0.01340 1.93865 D72 -1.19238 0.00035 0.00000 -0.02355 -0.02358 -1.21596 D73 0.00070 -0.00018 0.00000 -0.01567 -0.01569 -0.01499 D74 3.13945 -0.00043 0.00000 -0.02585 -0.02586 3.11359 D75 -2.69803 -0.00005 0.00000 -0.00643 -0.00642 -2.70444 D76 0.44073 -0.00029 0.00000 -0.01661 -0.01660 0.42413 D77 -1.95541 -0.00046 0.00000 -0.00013 -0.00014 -1.95555 D78 1.19972 -0.00051 0.00000 -0.00563 -0.00564 1.19408 D79 0.00413 -0.00003 0.00000 -0.00871 -0.00870 -0.00457 D80 -3.12392 -0.00008 0.00000 -0.01421 -0.01420 -3.13812 D81 2.66699 0.00053 0.00000 0.01061 0.01061 2.67760 D82 -0.46106 0.00047 0.00000 0.00511 0.00511 -0.45596 D83 -0.00369 -0.00008 0.00000 -0.00114 -0.00115 -0.00484 D84 3.12719 -0.00004 0.00000 0.00320 0.00319 3.13038 D85 0.00190 0.00016 0.00000 0.01020 0.01017 0.01207 D86 -3.13745 0.00035 0.00000 0.01825 0.01823 -3.11922 Item Value Threshold Converged? Maximum Force 0.007206 0.000450 NO RMS Force 0.000686 0.000300 NO Maximum Displacement 0.086803 0.001800 NO RMS Displacement 0.016814 0.001200 NO Predicted change in Energy=-1.378812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537287 -1.029633 0.696108 2 6 0 1.532990 -1.030123 -0.700902 3 6 0 0.368567 -1.429800 -1.355448 4 6 0 -0.492706 -2.490564 -0.758829 5 6 0 -0.479167 -2.500085 0.764098 6 6 0 0.381525 -1.438151 1.357700 7 6 0 -0.876312 0.204597 0.701595 8 6 0 -0.873797 0.205617 -0.706428 9 6 0 -0.021893 1.349332 -1.138242 10 8 0 0.465136 2.015708 0.003286 11 6 0 -0.040779 1.355337 1.140669 12 8 0 0.317498 1.808496 -2.216998 13 8 0 0.271472 1.828249 2.221742 14 1 0 2.369829 -0.569449 1.249819 15 1 0 2.363907 -0.574515 -1.260555 16 1 0 0.269222 -1.275497 -2.442650 17 1 0 -0.120585 -3.483311 -1.137934 18 1 0 -1.546330 -2.382691 -1.130703 19 1 0 -0.088389 -3.492536 1.125209 20 1 0 -1.527456 -2.409600 1.155186 21 1 0 0.283267 -1.281139 2.444253 22 1 0 -1.668998 -0.187776 1.342788 23 1 0 -1.672142 -0.168452 -1.353765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397017 0.000000 3 C 2.394770 1.394294 0.000000 4 C 2.893448 2.497938 1.490962 0.000000 5 C 2.496585 2.890638 2.521237 1.523017 0.000000 6 C 1.392974 2.393784 2.713192 2.520229 1.490254 7 C 2.710869 3.048978 2.907302 3.089318 2.734398 8 C 3.050619 2.705496 2.153900 2.723485 3.104675 9 C 3.384576 2.875889 2.814821 3.887213 4.318102 10 O 3.302062 3.303526 3.704998 4.669558 4.675781 11 C 2.894133 3.399788 3.762334 4.313153 3.898496 12 O 4.246063 3.440018 3.351334 4.611356 5.299573 13 O 3.478122 4.278267 4.839483 5.302822 4.628462 14 H 1.100677 2.172057 3.395979 3.989920 3.475638 15 H 2.172317 1.100550 2.172993 3.476091 3.986239 16 H 3.394148 2.165872 1.102582 2.211826 3.513251 17 H 3.483215 2.990559 2.122143 1.125940 2.170954 18 H 3.831018 3.390631 2.150660 1.122519 2.177818 19 H 2.982087 3.468001 3.258427 2.171870 1.126085 20 H 3.392302 3.835929 3.295177 2.177319 1.122518 21 H 2.166064 3.393644 3.803565 3.510639 2.211347 22 H 3.377452 3.890880 3.602051 3.332160 2.664086 23 H 3.904363 3.382541 2.399061 2.671558 3.368241 6 7 8 9 10 6 C 0.000000 7 C 2.170541 0.000000 8 C 2.922060 1.408026 0.000000 9 C 3.763315 2.329259 1.490063 0.000000 10 O 3.710873 2.359500 2.360691 1.408665 0.000000 11 C 2.833552 1.488322 2.329709 2.278997 1.409142 12 O 4.829419 3.537776 2.504042 1.220547 2.234814 13 O 3.380539 2.502898 3.538185 3.406599 2.234770 14 H 2.172472 3.381882 3.866360 3.886501 3.444523 15 H 3.395727 3.867307 3.376150 3.067277 3.451359 16 H 3.805487 3.659126 2.552383 2.945498 4.105242 17 H 3.265423 4.189947 3.789686 4.833651 5.646651 18 H 3.286477 3.240417 2.707702 4.031372 4.967680 19 H 2.120229 3.803823 4.200964 5.345215 5.648527 20 H 2.151495 2.731988 3.276009 4.653611 4.988050 21 H 1.102227 2.566883 3.670972 4.454971 4.106166 22 H 2.401730 1.092445 2.233023 3.351293 3.347258 23 H 3.630665 2.235401 1.093768 2.252430 3.343666 11 12 13 14 15 11 C 0.000000 12 O 3.407000 0.000000 13 O 1.220600 4.439023 0.000000 14 H 3.086705 4.678195 3.331170 0.000000 15 H 3.908033 3.283491 4.719952 2.510386 0.000000 16 H 4.456183 3.092614 5.602660 4.306434 2.505280 17 H 5.348918 5.418443 6.297126 4.515985 3.827379 18 H 4.625870 4.713803 5.681136 4.928593 4.310024 19 H 4.848132 6.279812 5.444505 3.821361 4.496717 20 H 4.047859 5.706822 4.725785 4.310909 4.934171 21 H 2.958942 5.592341 3.117361 2.507373 4.307433 22 H 2.252365 4.539091 2.932975 4.057887 4.815733 23 H 3.347459 2.934649 4.533067 4.824622 4.057495 16 17 18 19 20 16 H 0.000000 17 H 2.593969 0.000000 18 H 2.498662 1.801156 0.000000 19 H 4.215776 2.263391 2.906284 0.000000 20 H 4.178357 2.896643 2.286126 1.801267 0.000000 21 H 4.886927 4.224302 4.164271 2.601593 2.492756 22 H 4.389690 4.405918 3.309208 3.669756 2.234218 23 H 2.485984 3.666361 2.229000 4.438820 3.367271 21 22 23 21 H 0.000000 22 H 2.493994 0.000000 23 H 4.414367 2.696624 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.837676 -0.686242 1.443488 2 6 0 0.841649 0.710688 1.428344 3 6 0 1.298871 1.355240 0.279625 4 6 0 2.398762 0.749762 -0.524491 5 6 0 2.404044 -0.773027 -0.498650 6 6 0 1.300223 -1.357733 0.314096 7 6 0 -0.278036 -0.708348 -1.027040 8 6 0 -0.275876 0.699651 -1.035540 9 6 0 -1.458552 1.140418 -0.243524 10 8 0 -2.150442 0.004080 0.219469 11 6 0 -1.468976 -1.138555 -0.244936 12 8 0 -1.931107 2.222719 0.064779 13 8 0 -1.959011 -2.216199 0.052407 14 1 0 0.336354 -1.232461 2.257005 15 1 0 0.347587 1.277772 2.231792 16 1 0 1.152118 2.441925 0.164449 17 1 0 3.373176 1.129840 -0.107600 18 1 0 2.342995 1.113523 -1.584971 19 1 0 3.375523 -1.132992 -0.057376 20 1 0 2.363597 -1.172195 -1.547018 21 1 0 1.145614 -2.444717 0.216796 22 1 0 0.150821 -1.356544 -1.794738 23 1 0 0.137994 1.339933 -1.819809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575332 0.8602846 0.6524300 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7861038039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001072 0.001779 0.002509 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514736389217E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111006 -0.000284540 0.000100935 2 6 -0.000693738 -0.000129793 -0.000346784 3 6 0.000752103 -0.000457588 0.000070670 4 6 -0.000021855 0.000203453 -0.000047999 5 6 -0.000217467 0.000344237 -0.000140324 6 6 0.000025715 0.000365804 0.000020324 7 6 -0.000236816 -0.000581995 0.000337939 8 6 0.000662674 -0.000057629 -0.000694445 9 6 -0.000581886 0.000292765 -0.000098582 10 8 0.000068448 -0.000023651 -0.000057791 11 6 -0.000037659 0.000036738 0.000236118 12 8 -0.000054543 0.000097505 -0.000075584 13 8 0.000120823 -0.000088126 0.000023822 14 1 -0.000039904 0.000003575 -0.000049241 15 1 -0.000011703 0.000091196 0.000026527 16 1 -0.000000344 -0.000057641 0.000061121 17 1 0.000080076 0.000044990 0.000088658 18 1 -0.000041148 -0.000187007 -0.000033634 19 1 0.000004643 0.000008163 -0.000164488 20 1 0.000031959 -0.000065140 0.000096682 21 1 0.000042442 0.000011047 0.000037795 22 1 -0.000182992 0.000287782 0.000307975 23 1 0.000442179 0.000145853 0.000300309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752103 RMS 0.000254808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650979 RMS 0.000129093 Search for a saddle point. Step number 14 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 7 8 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08071 -0.00056 0.00525 0.00801 0.00937 Eigenvalues --- 0.01130 0.01178 0.01340 0.01640 0.01726 Eigenvalues --- 0.02162 0.02225 0.02559 0.02607 0.02667 Eigenvalues --- 0.03084 0.03275 0.03809 0.03924 0.04158 Eigenvalues --- 0.04281 0.04553 0.04826 0.05062 0.07115 Eigenvalues --- 0.07216 0.08252 0.08772 0.08826 0.09293 Eigenvalues --- 0.09686 0.10468 0.10940 0.13360 0.14370 Eigenvalues --- 0.14775 0.15781 0.16910 0.18038 0.22762 Eigenvalues --- 0.26149 0.32494 0.33113 0.34329 0.35053 Eigenvalues --- 0.35631 0.36226 0.36411 0.37223 0.37439 Eigenvalues --- 0.37612 0.38487 0.38670 0.42679 0.43612 Eigenvalues --- 0.43933 0.52548 0.53174 0.53535 0.62316 Eigenvalues --- 0.72131 1.17704 1.18464 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 -0.50615 -0.50120 0.22408 -0.19344 0.18125 D11 D17 D5 D44 R4 1 -0.15693 0.14338 0.14304 -0.14219 0.13150 RFO step: Lambda0=5.349216625D-10 Lambda=-6.36071500D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07044529 RMS(Int)= 0.00265903 Iteration 2 RMS(Cart)= 0.00343363 RMS(Int)= 0.00058660 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00058658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63998 0.00011 0.00000 0.00120 0.00150 2.64148 R2 2.63234 -0.00023 0.00000 -0.00230 -0.00213 2.63021 R3 2.07998 -0.00005 0.00000 -0.00047 -0.00047 2.07951 R4 2.63483 -0.00065 0.00000 -0.00576 -0.00565 2.62918 R5 2.07974 0.00002 0.00000 0.00027 0.00027 2.08001 R6 2.81751 -0.00011 0.00000 -0.00466 -0.00450 2.81301 R7 4.07028 0.00026 0.00000 0.01667 0.01652 4.08680 R8 2.08358 -0.00007 0.00000 -0.00096 -0.00096 2.08262 R9 2.87809 -0.00004 0.00000 0.00052 0.00076 2.87884 R10 2.12772 -0.00004 0.00000 0.00215 0.00215 2.12987 R11 2.12125 0.00003 0.00000 -0.00167 -0.00167 2.11959 R12 2.81617 0.00001 0.00000 0.00416 0.00421 2.82038 R13 2.12799 -0.00006 0.00000 -0.00037 -0.00037 2.12762 R14 2.12125 0.00000 0.00000 0.00096 0.00096 2.12221 R15 4.10173 -0.00031 0.00000 -0.01843 -0.01861 4.08312 R16 2.08291 0.00004 0.00000 0.00073 0.00073 2.08364 R17 2.66078 0.00056 0.00000 0.00150 0.00043 2.66121 R18 2.81252 0.00006 0.00000 0.00456 0.00435 2.81687 R19 2.06442 0.00021 0.00000 0.00360 0.00360 2.06803 R20 2.81581 -0.00005 0.00000 -0.00478 -0.00488 2.81093 R21 2.06692 -0.00055 0.00000 -0.00606 -0.00606 2.06086 R22 2.66199 0.00009 0.00000 0.00081 0.00127 2.66326 R23 2.30650 0.00009 0.00000 0.00044 0.00044 2.30694 R24 2.66289 0.00015 0.00000 0.00043 0.00082 2.66372 R25 2.30660 0.00002 0.00000 -0.00021 -0.00021 2.30638 A1 2.06269 0.00003 0.00000 0.00242 0.00166 2.06435 A2 2.10080 -0.00003 0.00000 -0.00055 -0.00017 2.10062 A3 2.10746 -0.00001 0.00000 -0.00207 -0.00170 2.10576 A4 2.06248 0.00013 0.00000 0.00005 -0.00078 2.06170 A5 2.10140 -0.00010 0.00000 -0.00307 -0.00266 2.09874 A6 2.10653 -0.00003 0.00000 0.00384 0.00424 2.11077 A7 2.09268 0.00002 0.00000 -0.01058 -0.01155 2.08113 A8 1.69370 -0.00008 0.00000 -0.00347 -0.00318 1.69053 A9 2.09212 0.00001 0.00000 0.00447 0.00468 2.09680 A10 1.65733 -0.00004 0.00000 0.01020 0.00969 1.66703 A11 2.02873 -0.00002 0.00000 0.00331 0.00410 2.03283 A12 1.71014 0.00008 0.00000 0.00042 0.00049 1.71063 A13 1.98171 -0.00003 0.00000 -0.00528 -0.00848 1.97323 A14 1.87722 -0.00003 0.00000 -0.01281 -0.01198 1.86524 A15 1.91907 0.00011 0.00000 0.01405 0.01507 1.93413 A16 1.90523 -0.00003 0.00000 -0.00292 -0.00232 1.90291 A17 1.91794 0.00000 0.00000 0.00742 0.00850 1.92644 A18 1.85813 -0.00002 0.00000 -0.00080 -0.00120 1.85694 A19 1.98120 0.00009 0.00000 0.00699 0.00369 1.98489 A20 1.90631 -0.00020 0.00000 -0.00961 -0.00873 1.89758 A21 1.91726 0.00011 0.00000 0.00588 0.00694 1.92420 A22 1.87535 0.00003 0.00000 0.00674 0.00774 1.88309 A23 1.92105 -0.00004 0.00000 -0.00442 -0.00342 1.91763 A24 1.85813 0.00001 0.00000 -0.00659 -0.00707 1.85106 A25 2.09323 -0.00017 0.00000 0.00918 0.00817 2.10141 A26 1.68635 0.00009 0.00000 0.00764 0.00800 1.69435 A27 2.09484 0.00007 0.00000 -0.00318 -0.00303 2.09181 A28 1.65511 -0.00001 0.00000 -0.01767 -0.01825 1.63686 A29 2.02938 0.00009 0.00000 -0.00431 -0.00342 2.02597 A30 1.70975 -0.00007 0.00000 0.00533 0.00542 1.71517 A31 1.87737 -0.00009 0.00000 -0.02607 -0.02694 1.85042 A32 1.74230 0.00006 0.00000 0.03523 0.03596 1.77827 A33 1.54203 0.00001 0.00000 -0.00983 -0.00901 1.53303 A34 1.86863 -0.00007 0.00000 -0.00409 -0.00390 1.86473 A35 2.19998 0.00022 0.00000 0.02490 0.02455 2.22453 A36 2.10819 -0.00014 0.00000 -0.01967 -0.01944 2.08875 A37 1.87738 -0.00003 0.00000 0.02692 0.02593 1.90331 A38 1.73727 0.00034 0.00000 0.00399 0.00464 1.74191 A39 1.55379 -0.00007 0.00000 0.00463 0.00508 1.55888 A40 1.86646 0.00001 0.00000 0.00492 0.00446 1.87092 A41 2.20221 -0.00003 0.00000 -0.01544 -0.01574 2.18647 A42 2.10400 -0.00009 0.00000 -0.00749 -0.00748 2.09652 A43 1.90279 -0.00003 0.00000 -0.00146 -0.00201 1.90078 A44 2.35161 0.00002 0.00000 0.00095 0.00123 2.35284 A45 2.02876 0.00001 0.00000 0.00050 0.00078 2.02954 A46 1.88416 0.00014 0.00000 0.00104 0.00093 1.88509 A47 1.90262 -0.00005 0.00000 0.00019 -0.00052 1.90210 A48 2.35247 0.00001 0.00000 -0.00069 -0.00034 2.35213 A49 2.02803 0.00003 0.00000 0.00046 0.00082 2.02885 D1 0.00839 -0.00010 0.00000 -0.04056 -0.04054 -0.03216 D2 2.98011 -0.00005 0.00000 -0.03478 -0.03478 2.94533 D3 -2.96695 -0.00009 0.00000 -0.03900 -0.03900 -3.00595 D4 0.00478 -0.00005 0.00000 -0.03322 -0.03324 -0.02846 D5 0.58695 -0.00005 0.00000 -0.01146 -0.01185 0.57510 D6 -1.14926 -0.00006 0.00000 0.00270 0.00300 -1.14626 D7 -2.95022 -0.00006 0.00000 -0.00754 -0.00759 -2.95781 D8 -2.72156 -0.00006 0.00000 -0.01288 -0.01325 -2.73481 D9 1.82541 -0.00006 0.00000 0.00128 0.00161 1.82702 D10 0.02446 -0.00006 0.00000 -0.00896 -0.00899 0.01547 D11 -0.59354 0.00010 0.00000 -0.00892 -0.00857 -0.60212 D12 1.14961 0.00002 0.00000 -0.00142 -0.00171 1.14789 D13 2.95488 0.00006 0.00000 -0.00188 -0.00188 2.95300 D14 2.71844 0.00006 0.00000 -0.01402 -0.01367 2.70476 D15 -1.82160 -0.00002 0.00000 -0.00651 -0.00682 -1.82841 D16 -0.01633 0.00002 0.00000 -0.00698 -0.00698 -0.02331 D17 0.55798 -0.00007 0.00000 0.10767 0.10732 0.66530 D18 -1.55194 0.00001 0.00000 0.12360 0.12357 -1.42837 D19 2.71473 -0.00001 0.00000 0.12428 0.12386 2.83859 D20 -1.20586 0.00004 0.00000 0.10770 0.10762 -1.09825 D21 2.96741 0.00012 0.00000 0.12364 0.12387 3.09127 D22 0.95089 0.00010 0.00000 0.12431 0.12415 1.07505 D23 -2.97616 -0.00002 0.00000 0.10129 0.10117 -2.87499 D24 1.19710 0.00006 0.00000 0.11723 0.11743 1.31453 D25 -0.81941 0.00004 0.00000 0.11790 0.11771 -0.70170 D26 -1.00811 -0.00007 0.00000 0.05598 0.05610 -0.95201 D27 0.93428 0.00008 0.00000 0.07115 0.07115 1.00543 D28 3.04333 0.00000 0.00000 0.06470 0.06489 3.10822 D29 1.10359 -0.00006 0.00000 0.04655 0.04561 1.14920 D30 3.04597 0.00008 0.00000 0.06172 0.06066 3.10663 D31 -1.12816 0.00000 0.00000 0.05528 0.05440 -1.07376 D32 -3.13051 -0.00007 0.00000 0.05208 0.05190 -3.07860 D33 -1.18812 0.00007 0.00000 0.06725 0.06695 -1.12117 D34 0.92093 -0.00001 0.00000 0.06081 0.06069 0.98162 D35 0.01031 0.00001 0.00000 -0.14704 -0.14697 -0.13666 D36 -2.08184 0.00006 0.00000 -0.15341 -0.15305 -2.23489 D37 2.16940 0.00010 0.00000 -0.14327 -0.14342 2.02598 D38 2.10441 -0.00007 0.00000 -0.16883 -0.16912 1.93530 D39 0.01226 -0.00002 0.00000 -0.17520 -0.17520 -0.16294 D40 -2.01969 0.00002 0.00000 -0.16506 -0.16557 -2.18525 D41 -2.14706 -0.00011 0.00000 -0.16727 -0.16707 -2.31413 D42 2.04398 -0.00007 0.00000 -0.17364 -0.17316 1.87081 D43 0.01203 -0.00002 0.00000 -0.16350 -0.16353 -0.15150 D44 -0.57127 0.00011 0.00000 0.11065 0.11082 -0.46045 D45 1.18273 0.00019 0.00000 0.11073 0.11065 1.29339 D46 2.95156 0.00012 0.00000 0.10676 0.10676 3.05832 D47 1.53839 -0.00007 0.00000 0.10762 0.10755 1.64594 D48 -2.99079 0.00001 0.00000 0.10770 0.10739 -2.88341 D49 -1.22196 -0.00006 0.00000 0.10374 0.10349 -1.11848 D50 -2.72829 -0.00006 0.00000 0.10123 0.10165 -2.62664 D51 -0.97429 0.00001 0.00000 0.10132 0.10148 -0.87281 D52 0.79454 -0.00005 0.00000 0.09735 0.09758 0.89212 D53 1.00030 -0.00021 0.00000 0.05127 0.05096 1.05126 D54 -0.94651 -0.00013 0.00000 0.04945 0.04961 -0.89690 D55 -3.05803 0.00001 0.00000 0.06880 0.06862 -2.98940 D56 -1.11027 -0.00005 0.00000 0.04390 0.04474 -1.06554 D57 -3.05708 0.00003 0.00000 0.04208 0.04338 -3.01370 D58 1.11459 0.00017 0.00000 0.06143 0.06239 1.17698 D59 3.12367 -0.00013 0.00000 0.05097 0.05101 -3.10851 D60 1.17686 -0.00005 0.00000 0.04915 0.04965 1.22651 D61 -0.93466 0.00009 0.00000 0.06850 0.06866 -0.86599 D62 0.00499 0.00011 0.00000 -0.06338 -0.06328 -0.05829 D63 -1.84764 -0.00027 0.00000 -0.08092 -0.08137 -1.92901 D64 1.78675 -0.00002 0.00000 -0.04268 -0.04335 1.74340 D65 1.86419 0.00011 0.00000 -0.03616 -0.03562 1.82857 D66 0.01157 -0.00027 0.00000 -0.05371 -0.05371 -0.04215 D67 -2.63723 -0.00002 0.00000 -0.01547 -0.01569 -2.65292 D68 -1.76013 0.00007 0.00000 -0.04103 -0.04030 -1.80043 D69 2.67043 -0.00030 0.00000 -0.05858 -0.05839 2.61204 D70 0.02163 -0.00006 0.00000 -0.02034 -0.02037 0.00126 D71 1.93865 0.00010 0.00000 0.02467 0.02396 1.96261 D72 -1.21596 0.00005 0.00000 0.02056 0.02001 -1.19596 D73 -0.01499 0.00020 0.00000 0.04026 0.04024 0.02526 D74 3.11359 0.00014 0.00000 0.03615 0.03629 -3.13331 D75 -2.70444 0.00012 0.00000 0.03028 0.03028 -2.67417 D76 0.42413 0.00006 0.00000 0.02617 0.02632 0.45045 D77 -1.95555 0.00014 0.00000 0.01822 0.01893 -1.93663 D78 1.19408 0.00004 0.00000 0.01845 0.01908 1.21316 D79 -0.00457 0.00025 0.00000 0.05058 0.05052 0.04594 D80 -3.13812 0.00015 0.00000 0.05081 0.05067 -3.08746 D81 2.67760 0.00004 0.00000 0.01195 0.01178 2.68938 D82 -0.45596 -0.00006 0.00000 0.01218 0.01194 -0.44402 D83 -0.00484 -0.00012 0.00000 -0.02526 -0.02503 -0.02987 D84 3.13038 -0.00004 0.00000 -0.02544 -0.02514 3.10524 D85 0.01207 -0.00004 0.00000 -0.00829 -0.00849 0.00358 D86 -3.11922 0.00000 0.00000 -0.00504 -0.00536 -3.12458 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.322117 0.001800 NO RMS Displacement 0.070515 0.001200 NO Predicted change in Energy=-3.418476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538594 -1.064452 0.707831 2 6 0 1.542127 -1.027342 -0.689481 3 6 0 0.388335 -1.422568 -1.359018 4 6 0 -0.444724 -2.516457 -0.788679 5 6 0 -0.534652 -2.467422 0.731292 6 6 0 0.370001 -1.456863 1.354087 7 6 0 -0.847899 0.220252 0.743677 8 6 0 -0.877872 0.186932 -0.663863 9 6 0 -0.092948 1.353951 -1.148181 10 8 0 0.445964 2.034348 -0.037835 11 6 0 0.007884 1.377944 1.130125 12 8 0 0.161683 1.823736 -2.245799 13 8 0 0.375797 1.858926 2.189787 14 1 0 2.379951 -0.641938 1.277517 15 1 0 2.374615 -0.550924 -1.229400 16 1 0 0.287031 -1.241196 -2.441336 17 1 0 0.035633 -3.488243 -1.097213 18 1 0 -1.471131 -2.513050 -1.240945 19 1 0 -0.258845 -3.478609 1.142459 20 1 0 -1.594466 -2.280175 1.052101 21 1 0 0.277680 -1.331017 2.445601 22 1 0 -1.616558 -0.139763 1.434443 23 1 0 -1.694053 -0.212058 -1.267169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397808 0.000000 3 C 2.392322 1.391301 0.000000 4 C 2.877743 2.484930 1.488579 0.000000 5 C 2.503442 2.899213 2.512572 1.523418 0.000000 6 C 1.391848 2.394689 2.713384 2.525463 1.492482 7 C 2.710552 3.053302 2.940825 3.162315 2.705895 8 C 3.047427 2.707676 2.162640 2.740714 3.018254 9 C 3.457656 2.924796 2.825800 3.902953 4.281403 10 O 3.369335 3.316649 3.701232 4.697544 4.671092 11 C 2.913195 3.383824 3.766091 4.364976 3.903876 12 O 4.354474 3.529363 3.372869 4.618247 5.268965 13 O 3.477705 4.240407 4.833464 5.356163 4.655471 14 H 1.100429 2.172457 3.395178 3.970110 3.482193 15 H 2.171522 1.100693 2.172988 3.465001 3.997639 16 H 3.393361 2.165640 1.102076 2.212020 3.499195 17 H 3.375179 2.914069 2.111860 1.127078 2.170422 18 H 3.867118 3.404579 2.158866 1.121636 2.183757 19 H 3.041027 3.550804 3.302050 2.165544 1.125889 20 H 3.378249 3.800119 3.237357 2.183164 1.123025 21 H 2.163517 3.394080 3.807328 3.519616 2.211370 22 H 3.367195 3.908470 3.669960 3.458922 2.661379 23 H 3.882937 3.386926 2.410417 2.664588 3.228734 6 7 8 9 10 6 C 0.000000 7 C 2.160693 0.000000 8 C 2.886412 1.408253 0.000000 9 C 3.791615 2.331169 1.487481 0.000000 10 O 3.759225 2.361310 2.357413 1.409339 0.000000 11 C 2.866604 1.490623 2.328404 2.280662 1.409578 12 O 4.874927 3.539405 2.502464 1.220779 2.236131 13 O 3.419486 2.504779 3.537027 3.408336 2.235620 14 H 2.170222 3.383396 3.881931 3.997851 3.554288 15 H 3.393171 3.856467 3.382741 3.118335 3.438481 16 H 3.802451 3.683504 2.560462 2.924282 4.065867 17 H 3.201122 4.233490 3.811719 4.844169 5.638232 18 H 3.352535 3.434833 2.823984 4.106298 5.079523 19 H 2.127838 3.766641 4.133060 5.350532 5.681773 20 H 2.151318 2.627664 3.089443 4.505848 4.895551 21 H 1.102616 2.563183 3.648045 4.501298 4.185863 22 H 2.384875 1.094352 2.248394 3.350002 3.338916 23 H 3.561017 2.224043 1.090561 2.242783 3.337256 11 12 13 14 15 11 C 0.000000 12 O 3.408702 0.000000 13 O 1.220486 4.440891 0.000000 14 H 3.119029 4.838804 3.332144 0.000000 15 H 3.858666 3.401345 4.636107 2.508575 0.000000 16 H 4.437697 3.073721 5.573683 4.309210 2.510632 17 H 5.351783 5.436199 6.285880 4.385957 3.757147 18 H 4.790541 4.741679 5.856213 4.967348 4.317388 19 H 4.863888 6.306505 5.476216 3.876621 4.596974 20 H 3.994426 5.549981 4.723178 4.304721 4.893788 21 H 3.023530 5.654658 3.201687 2.501758 4.302478 22 H 2.243848 4.534496 2.921435 4.030991 4.816075 23 H 3.342411 2.923342 4.530319 4.822626 4.082930 16 17 18 19 20 16 H 0.000000 17 H 2.630415 0.000000 18 H 2.479856 1.800555 0.000000 19 H 4.259998 2.258969 2.842984 0.000000 20 H 4.101660 2.955707 2.308139 1.796745 0.000000 21 H 4.887771 4.154966 4.248078 2.568695 2.519459 22 H 4.456285 4.511246 3.579293 3.616149 2.174405 23 H 2.522397 3.708650 2.311913 4.305401 3.109025 21 22 23 21 H 0.000000 22 H 2.455538 0.000000 23 H 4.350225 2.703689 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.888143 -0.769864 1.410459 2 6 0 0.855800 0.626529 1.464387 3 6 0 1.298860 1.336276 0.352777 4 6 0 2.422965 0.791691 -0.456965 5 6 0 2.372234 -0.723656 -0.605121 6 6 0 1.324385 -1.374436 0.235117 7 6 0 -0.300909 -0.711128 -1.024658 8 6 0 -0.261513 0.696375 -1.001023 9 6 0 -1.457079 1.157140 -0.245431 10 8 0 -2.162209 0.031026 0.224565 11 6 0 -1.493009 -1.123189 -0.230265 12 8 0 -1.932770 2.246916 0.030990 13 8 0 -1.991916 -2.193324 0.078750 14 1 0 0.430570 -1.368149 2.212721 15 1 0 0.348591 1.137674 2.296850 16 1 0 1.125433 2.422485 0.284625 17 1 0 3.375983 1.077442 0.072570 18 1 0 2.461893 1.281588 -1.465208 19 1 0 3.370232 -1.149744 -0.304992 20 1 0 2.226096 -1.004152 -1.682688 21 1 0 1.198494 -2.461155 0.097438 22 1 0 0.086927 -1.374796 -1.803590 23 1 0 0.171672 1.327442 -1.777828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573212 0.8522141 0.6477024 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1963609682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.012680 -0.003039 0.002123 Ang= -1.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509724445186E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000718170 0.000445826 -0.000742805 2 6 0.002203008 0.000991683 0.001672052 3 6 -0.001679327 0.001175369 -0.001952194 4 6 -0.000100975 -0.000491438 0.001454221 5 6 0.000111894 -0.001460236 0.000705984 6 6 -0.001504824 -0.001322858 0.000222103 7 6 0.003715649 -0.000636313 0.001603917 8 6 -0.004206258 0.001504675 0.000159614 9 6 0.002467266 -0.000179217 0.000478496 10 8 -0.000126789 0.000355475 0.000354200 11 6 -0.000392051 0.000514249 -0.000782949 12 8 -0.000010090 -0.000238899 0.000619322 13 8 0.000049639 -0.000118672 -0.000321563 14 1 0.000060034 0.000300766 -0.000013676 15 1 -0.000070921 -0.000076549 -0.000044328 16 1 -0.000036615 0.000180522 -0.000188236 17 1 -0.000558545 -0.000265186 0.000110669 18 1 0.000016106 0.001016631 0.000571357 19 1 0.000561015 0.000144843 0.000295278 20 1 0.000028143 -0.000126364 -0.000561226 21 1 -0.000128530 -0.000078186 -0.000135913 22 1 -0.000207694 0.000256847 -0.001859856 23 1 -0.000908304 -0.001892968 -0.001644468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004206258 RMS 0.001112293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285912 RMS 0.000493804 Search for a saddle point. Step number 15 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 6 9 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07589 0.00094 0.00362 0.00706 0.00906 Eigenvalues --- 0.01084 0.01145 0.01347 0.01499 0.01830 Eigenvalues --- 0.02020 0.02218 0.02560 0.02614 0.02754 Eigenvalues --- 0.03232 0.03325 0.03829 0.03912 0.04158 Eigenvalues --- 0.04282 0.04552 0.04824 0.05042 0.07144 Eigenvalues --- 0.07301 0.08269 0.08788 0.08831 0.09313 Eigenvalues --- 0.09694 0.10469 0.11066 0.13403 0.14369 Eigenvalues --- 0.14798 0.15768 0.16940 0.18040 0.23049 Eigenvalues --- 0.26151 0.32502 0.33174 0.34338 0.35088 Eigenvalues --- 0.35630 0.36462 0.36552 0.37223 0.37473 Eigenvalues --- 0.37617 0.38488 0.38776 0.42721 0.43588 Eigenvalues --- 0.44135 0.52543 0.53204 0.53523 0.62313 Eigenvalues --- 0.72247 1.17704 1.18473 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 -0.51312 -0.50883 0.20577 -0.18617 0.17689 D11 D17 D5 D44 R2 1 -0.16011 0.15139 0.15139 -0.14506 0.13551 RFO step: Lambda0=9.010346969D-06 Lambda=-8.53652200D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03656389 RMS(Int)= 0.00076645 Iteration 2 RMS(Cart)= 0.00097329 RMS(Int)= 0.00018706 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00018706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64148 -0.00047 0.00000 -0.00068 -0.00061 2.64086 R2 2.63021 0.00128 0.00000 0.00134 0.00138 2.63159 R3 2.07951 0.00015 0.00000 0.00051 0.00051 2.08002 R4 2.62918 0.00229 0.00000 0.00314 0.00316 2.63234 R5 2.08001 -0.00007 0.00000 -0.00032 -0.00032 2.07969 R6 2.81301 0.00142 0.00000 0.00436 0.00444 2.81744 R7 4.08680 -0.00101 0.00000 0.00157 0.00155 4.08835 R8 2.08262 0.00022 0.00000 0.00022 0.00022 2.08284 R9 2.87884 -0.00044 0.00000 -0.00093 -0.00084 2.87800 R10 2.12987 -0.00004 0.00000 -0.00159 -0.00159 2.12828 R11 2.11959 -0.00024 0.00000 0.00079 0.00079 2.12037 R12 2.82038 -0.00029 0.00000 -0.00356 -0.00356 2.81682 R13 2.12762 0.00012 0.00000 -0.00002 -0.00002 2.12761 R14 2.12221 -0.00021 0.00000 -0.00082 -0.00082 2.12139 R15 4.08312 0.00042 0.00000 0.01032 0.01023 4.09335 R16 2.08364 -0.00013 0.00000 -0.00048 -0.00048 2.08316 R17 2.66121 -0.00005 0.00000 0.00304 0.00280 2.66402 R18 2.81687 0.00002 0.00000 -0.00257 -0.00266 2.81421 R19 2.06803 -0.00111 0.00000 -0.00273 -0.00273 2.06529 R20 2.81093 0.00088 0.00000 0.00247 0.00252 2.81345 R21 2.06086 0.00228 0.00000 0.00449 0.00449 2.06535 R22 2.66326 -0.00012 0.00000 -0.00063 -0.00053 2.66274 R23 2.30694 -0.00065 0.00000 -0.00038 -0.00038 2.30656 R24 2.66372 -0.00051 0.00000 -0.00122 -0.00120 2.66251 R25 2.30638 -0.00031 0.00000 0.00007 0.00007 2.30645 A1 2.06435 0.00013 0.00000 0.00071 0.00048 2.06483 A2 2.10062 -0.00021 0.00000 -0.00131 -0.00120 2.09943 A3 2.10576 0.00007 0.00000 0.00088 0.00099 2.10675 A4 2.06170 -0.00036 0.00000 0.00024 -0.00001 2.06169 A5 2.09874 0.00031 0.00000 0.00213 0.00226 2.10099 A6 2.11077 0.00004 0.00000 -0.00242 -0.00230 2.10847 A7 2.08113 -0.00056 0.00000 0.00407 0.00375 2.08488 A8 1.69053 0.00017 0.00000 0.00607 0.00618 1.69670 A9 2.09680 0.00004 0.00000 -0.00150 -0.00142 2.09538 A10 1.66703 0.00002 0.00000 -0.00598 -0.00605 1.66097 A11 2.03283 0.00056 0.00000 -0.00011 0.00010 2.03293 A12 1.71063 -0.00031 0.00000 -0.00638 -0.00643 1.70419 A13 1.97323 0.00059 0.00000 0.00920 0.00830 1.98153 A14 1.86524 0.00017 0.00000 0.00716 0.00738 1.87261 A15 1.93413 -0.00034 0.00000 -0.01086 -0.01054 1.92359 A16 1.90291 -0.00038 0.00000 -0.00095 -0.00086 1.90205 A17 1.92644 -0.00031 0.00000 -0.00752 -0.00717 1.91927 A18 1.85694 0.00026 0.00000 0.00332 0.00322 1.86015 A19 1.98489 -0.00032 0.00000 -0.00244 -0.00342 1.98146 A20 1.89758 0.00060 0.00000 0.00653 0.00673 1.90431 A21 1.92420 -0.00049 0.00000 -0.00674 -0.00637 1.91783 A22 1.88309 -0.00016 0.00000 -0.00492 -0.00461 1.87848 A23 1.91763 0.00032 0.00000 0.00133 0.00159 1.91922 A24 1.85106 0.00010 0.00000 0.00708 0.00694 1.85800 A25 2.10141 0.00052 0.00000 -0.00319 -0.00347 2.09793 A26 1.69435 -0.00067 0.00000 -0.00895 -0.00881 1.68554 A27 2.09181 -0.00012 0.00000 0.00101 0.00103 2.09284 A28 1.63686 0.00033 0.00000 0.01322 0.01305 1.64991 A29 2.02597 -0.00035 0.00000 0.00165 0.00192 2.02789 A30 1.71517 0.00027 0.00000 -0.00248 -0.00251 1.71266 A31 1.85042 0.00050 0.00000 0.02277 0.02270 1.87313 A32 1.77827 0.00011 0.00000 -0.02174 -0.02164 1.75663 A33 1.53303 0.00000 0.00000 0.00899 0.00937 1.54239 A34 1.86473 0.00011 0.00000 0.00212 0.00228 1.86701 A35 2.22453 -0.00096 0.00000 -0.02193 -0.02218 2.20235 A36 2.08875 0.00056 0.00000 0.01384 0.01388 2.10263 A37 1.90331 -0.00029 0.00000 -0.02291 -0.02308 1.88023 A38 1.74191 -0.00063 0.00000 -0.01236 -0.01235 1.72956 A39 1.55888 -0.00005 0.00000 -0.01172 -0.01140 1.54747 A40 1.87092 -0.00052 0.00000 -0.00304 -0.00349 1.86743 A41 2.18647 0.00042 0.00000 0.01687 0.01637 2.20284 A42 2.09652 0.00064 0.00000 0.01182 0.01147 2.10799 A43 1.90078 0.00032 0.00000 0.00198 0.00195 1.90273 A44 2.35284 -0.00006 0.00000 -0.00068 -0.00067 2.35217 A45 2.02954 -0.00027 0.00000 -0.00132 -0.00130 2.02824 A46 1.88509 -0.00028 0.00000 -0.00023 -0.00032 1.88477 A47 1.90210 0.00041 0.00000 0.00089 0.00064 1.90274 A48 2.35213 -0.00009 0.00000 0.00005 0.00017 2.35230 A49 2.02885 -0.00032 0.00000 -0.00088 -0.00076 2.02809 D1 -0.03216 0.00033 0.00000 0.02426 0.02427 -0.00789 D2 2.94533 0.00024 0.00000 0.02369 0.02369 2.96902 D3 -3.00595 0.00037 0.00000 0.02230 0.02231 -2.98364 D4 -0.02846 0.00028 0.00000 0.02172 0.02173 -0.00673 D5 0.57510 0.00015 0.00000 0.00636 0.00627 0.58136 D6 -1.14626 0.00007 0.00000 -0.00306 -0.00298 -1.14924 D7 -2.95781 0.00019 0.00000 0.00517 0.00518 -2.95263 D8 -2.73481 0.00009 0.00000 0.00811 0.00801 -2.72679 D9 1.82702 0.00000 0.00000 -0.00131 -0.00123 1.82579 D10 0.01547 0.00013 0.00000 0.00692 0.00693 0.02240 D11 -0.60212 0.00018 0.00000 0.00310 0.00316 -0.59896 D12 1.14789 0.00017 0.00000 0.00061 0.00059 1.14849 D13 2.95300 -0.00008 0.00000 -0.00355 -0.00355 2.94945 D14 2.70476 0.00024 0.00000 0.00323 0.00328 2.70805 D15 -1.82841 0.00024 0.00000 0.00074 0.00072 -1.82769 D16 -0.02331 -0.00001 0.00000 -0.00342 -0.00342 -0.02673 D17 0.66530 -0.00014 0.00000 -0.05644 -0.05655 0.60875 D18 -1.42837 -0.00014 0.00000 -0.06551 -0.06551 -1.49388 D19 2.83859 -0.00037 0.00000 -0.06790 -0.06800 2.77060 D20 -1.09825 -0.00024 0.00000 -0.06083 -0.06095 -1.15919 D21 3.09127 -0.00023 0.00000 -0.06990 -0.06991 3.02137 D22 1.07505 -0.00047 0.00000 -0.07229 -0.07239 1.00266 D23 -2.87499 0.00000 0.00000 -0.05040 -0.05048 -2.92547 D24 1.31453 0.00000 0.00000 -0.05947 -0.05944 1.25509 D25 -0.70170 -0.00024 0.00000 -0.06186 -0.06192 -0.76362 D26 -0.95201 0.00031 0.00000 -0.02050 -0.02050 -0.97251 D27 1.00543 -0.00065 0.00000 -0.03684 -0.03675 0.96867 D28 3.10822 -0.00005 0.00000 -0.02815 -0.02815 3.08007 D29 1.14920 -0.00023 0.00000 -0.01640 -0.01674 1.13246 D30 3.10663 -0.00118 0.00000 -0.03274 -0.03299 3.07364 D31 -1.07376 -0.00059 0.00000 -0.02406 -0.02438 -1.09815 D32 -3.07860 0.00030 0.00000 -0.01894 -0.01902 -3.09762 D33 -1.12117 -0.00066 0.00000 -0.03528 -0.03527 -1.15644 D34 0.98162 -0.00007 0.00000 -0.02660 -0.02666 0.95496 D35 -0.13666 0.00011 0.00000 0.07865 0.07867 -0.05798 D36 -2.23489 0.00011 0.00000 0.08187 0.08201 -2.15288 D37 2.02598 -0.00009 0.00000 0.07335 0.07336 2.09934 D38 1.93530 0.00044 0.00000 0.09275 0.09264 2.02794 D39 -0.16294 0.00044 0.00000 0.09597 0.09598 -0.06696 D40 -2.18525 0.00024 0.00000 0.08746 0.08733 -2.09793 D41 -2.31413 0.00036 0.00000 0.09193 0.09196 -2.22218 D42 1.87081 0.00035 0.00000 0.09515 0.09529 1.96611 D43 -0.15150 0.00016 0.00000 0.08663 0.08664 -0.06486 D44 -0.46045 -0.00030 0.00000 -0.05993 -0.05980 -0.52024 D45 1.29339 -0.00079 0.00000 -0.06293 -0.06283 1.23056 D46 3.05832 -0.00038 0.00000 -0.05869 -0.05861 2.99970 D47 1.64594 0.00014 0.00000 -0.05668 -0.05669 1.58925 D48 -2.88341 -0.00035 0.00000 -0.05969 -0.05973 -2.94313 D49 -1.11848 0.00006 0.00000 -0.05545 -0.05551 -1.17399 D50 -2.62664 0.00034 0.00000 -0.05030 -0.05016 -2.67680 D51 -0.87281 -0.00015 0.00000 -0.05330 -0.05319 -0.92600 D52 0.89212 0.00026 0.00000 -0.04906 -0.04898 0.84315 D53 1.05126 0.00070 0.00000 -0.01769 -0.01781 1.03345 D54 -0.89690 0.00037 0.00000 -0.01923 -0.01919 -0.91610 D55 -2.98940 -0.00022 0.00000 -0.03372 -0.03368 -3.02308 D56 -1.06554 0.00022 0.00000 -0.01552 -0.01528 -1.08082 D57 -3.01370 -0.00012 0.00000 -0.01706 -0.01667 -3.03037 D58 1.17698 -0.00070 0.00000 -0.03155 -0.03115 1.14583 D59 -3.10851 0.00047 0.00000 -0.01944 -0.01946 -3.12797 D60 1.22651 0.00014 0.00000 -0.02098 -0.02084 1.20566 D61 -0.86599 -0.00045 0.00000 -0.03547 -0.03533 -0.90132 D62 -0.05829 -0.00055 0.00000 0.02266 0.02270 -0.03559 D63 -1.92901 0.00054 0.00000 0.04804 0.04790 -1.88111 D64 1.74340 -0.00064 0.00000 -0.00265 -0.00299 1.74040 D65 1.82857 -0.00018 0.00000 0.00857 0.00876 1.83733 D66 -0.04215 0.00091 0.00000 0.03395 0.03396 -0.00819 D67 -2.65292 -0.00027 0.00000 -0.01673 -0.01694 -2.66986 D68 -1.80043 -0.00056 0.00000 0.00117 0.00157 -1.79886 D69 2.61204 0.00052 0.00000 0.02655 0.02677 2.63881 D70 0.00126 -0.00065 0.00000 -0.02413 -0.02413 -0.02287 D71 1.96261 -0.00004 0.00000 -0.00778 -0.00788 1.95473 D72 -1.19596 0.00020 0.00000 -0.00257 -0.00265 -1.19861 D73 0.02526 -0.00067 0.00000 -0.02473 -0.02479 0.00047 D74 -3.13331 -0.00044 0.00000 -0.01952 -0.01956 3.13032 D75 -2.67417 0.00017 0.00000 -0.00643 -0.00632 -2.68049 D76 0.45045 0.00040 0.00000 -0.00122 -0.00110 0.44935 D77 -1.93663 -0.00008 0.00000 -0.00138 -0.00133 -1.93796 D78 1.21316 0.00016 0.00000 0.00209 0.00214 1.21530 D79 0.04594 -0.00084 0.00000 -0.03257 -0.03256 0.01338 D80 -3.08746 -0.00060 0.00000 -0.02910 -0.02909 -3.11655 D81 2.68938 0.00021 0.00000 0.01716 0.01712 2.70650 D82 -0.44402 0.00045 0.00000 0.02063 0.02059 -0.42342 D83 -0.02987 0.00040 0.00000 0.01677 0.01681 -0.01306 D84 3.10524 0.00021 0.00000 0.01402 0.01406 3.11930 D85 0.00358 0.00015 0.00000 0.00435 0.00436 0.00794 D86 -3.12458 -0.00003 0.00000 0.00022 0.00022 -3.12436 Item Value Threshold Converged? Maximum Force 0.002286 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.176806 0.001800 NO RMS Displacement 0.036510 0.001200 NO Predicted change in Energy=-4.910529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534543 -1.044034 0.705805 2 6 0 1.537036 -1.024331 -0.691539 3 6 0 0.378790 -1.421094 -1.355938 4 6 0 -0.467607 -2.501010 -0.772625 5 6 0 -0.505206 -2.488725 0.749834 6 6 0 0.373066 -1.449425 1.358420 7 6 0 -0.861929 0.212424 0.721968 8 6 0 -0.887054 0.201063 -0.687498 9 6 0 -0.059308 1.350174 -1.146785 10 8 0 0.461591 2.019579 -0.021613 11 6 0 -0.008929 1.362119 1.132282 12 8 0 0.237688 1.814714 -2.235735 13 8 0 0.340316 1.834778 2.201999 14 1 0 2.369987 -0.600558 1.268742 15 1 0 2.370510 -0.560056 -1.240100 16 1 0 0.277658 -1.248865 -2.439884 17 1 0 -0.042646 -3.484233 -1.120606 18 1 0 -1.510481 -2.440088 -1.182141 19 1 0 -0.165283 -3.490571 1.135013 20 1 0 -1.561640 -2.353411 1.104585 21 1 0 0.276285 -1.307485 2.447314 22 1 0 -1.648090 -0.158587 1.384346 23 1 0 -1.687150 -0.198366 -1.315840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397485 0.000000 3 C 2.393475 1.392975 0.000000 4 C 2.883945 2.491134 1.490926 0.000000 5 C 2.499930 2.897026 2.521024 1.522973 0.000000 6 C 1.392579 2.395383 2.714511 2.520697 1.490599 7 C 2.705925 3.046737 2.919839 3.122823 2.724745 8 C 3.058708 2.716215 2.163462 2.735759 3.073547 9 C 3.421211 2.897212 2.813468 3.890799 4.305013 10 O 3.326573 3.297085 3.691274 4.675804 4.674894 11 C 2.890288 3.378088 3.753377 4.331607 3.901482 12 O 4.301969 3.483249 3.356249 4.611248 5.290095 13 O 3.457215 4.240190 4.822976 5.319792 4.638575 14 H 1.100698 2.171657 3.395156 3.978798 3.478675 15 H 2.172469 1.100522 2.172959 3.469977 3.993663 16 H 3.393682 2.166370 1.102194 2.214281 3.510617 17 H 3.431891 2.954761 2.118852 1.126237 2.168765 18 H 3.845189 3.395942 2.153579 1.122052 2.178410 19 H 3.009846 3.509491 3.283838 2.170188 1.125880 20 H 3.385239 3.820250 3.269351 2.177754 1.122591 21 H 2.164595 3.394417 3.806328 3.513671 2.210768 22 H 3.372476 3.899211 3.634739 3.396029 2.671766 23 H 3.896346 3.386347 2.400996 2.661680 3.302991 6 7 8 9 10 6 C 0.000000 7 C 2.166109 0.000000 8 C 2.915098 1.409736 0.000000 9 C 3.781634 2.330432 1.488813 0.000000 10 O 3.734476 2.360175 2.359925 1.409060 0.000000 11 C 2.846373 1.489216 2.330398 2.279655 1.408942 12 O 4.857045 3.538997 2.503189 1.220581 2.234824 13 O 3.390972 2.503581 3.539019 3.407183 2.234571 14 H 2.171707 3.377156 3.883013 3.942283 3.488854 15 H 3.396036 3.859417 3.390633 3.092200 3.432666 16 H 3.804792 3.664879 2.555328 2.922440 4.069962 17 H 3.234011 4.210888 3.805524 4.834506 5.635067 18 H 3.314153 3.328975 2.758444 4.058724 5.012437 19 H 2.122736 3.790527 4.179792 5.352630 5.665025 20 H 2.150514 2.686913 3.192485 4.587178 4.948214 21 H 1.102363 2.565633 3.668259 4.482557 4.147203 22 H 2.398335 1.092906 2.236306 3.347718 3.342437 23 H 3.600181 2.236605 1.092936 2.253092 3.348341 11 12 13 14 15 11 C 0.000000 12 O 3.407228 0.000000 13 O 1.220522 4.438966 0.000000 14 H 3.087064 4.760420 3.304753 0.000000 15 H 3.871005 3.343613 4.658858 2.509169 0.000000 16 H 4.433931 3.070634 5.573137 4.307209 2.508779 17 H 5.344508 5.422264 6.283171 4.454814 3.793206 18 H 4.697658 4.719057 5.757807 4.944566 4.312768 19 H 4.855209 6.298443 5.454671 3.846772 4.545254 20 H 4.027013 5.636363 4.728920 4.307799 4.916856 21 H 2.989555 5.628549 3.152475 2.504469 4.305978 22 H 2.250096 4.533770 2.931863 4.043964 4.816435 23 H 3.353333 2.933206 4.540868 4.827233 4.074452 16 17 18 19 20 16 H 0.000000 17 H 2.615332 0.000000 18 H 2.489653 1.802377 0.000000 19 H 4.242798 2.258960 2.877894 0.000000 20 H 4.143223 2.921913 2.288940 1.801075 0.000000 21 H 4.887550 4.191658 4.200984 2.585146 2.504965 22 H 4.418365 4.462304 3.436720 3.655544 2.214270 23 H 2.495495 3.679597 2.252645 4.377371 3.243213 21 22 23 21 H 0.000000 22 H 2.480542 0.000000 23 H 4.387089 2.700762 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860802 -0.734791 1.420927 2 6 0 0.836016 0.662160 1.450557 3 6 0 1.283553 1.350886 0.325503 4 6 0 2.403538 0.787657 -0.481507 5 6 0 2.398442 -0.733758 -0.550192 6 6 0 1.321811 -1.362716 0.266606 7 6 0 -0.283399 -0.705810 -1.031010 8 6 0 -0.275920 0.703902 -1.027280 9 6 0 -1.463721 1.143325 -0.244592 10 8 0 -2.152481 0.006089 0.222049 11 6 0 -1.469845 -1.136318 -0.240585 12 8 0 -1.945387 2.224818 0.052371 13 8 0 -1.954330 -2.214121 0.064848 14 1 0 0.381171 -1.315673 2.223464 15 1 0 0.331729 1.192529 2.272477 16 1 0 1.112316 2.436198 0.238283 17 1 0 3.364804 1.129566 -0.004562 18 1 0 2.389457 1.218014 -1.517652 19 1 0 3.384862 -1.123088 -0.172033 20 1 0 2.313405 -1.067431 -1.618668 21 1 0 1.188388 -2.449802 0.141514 22 1 0 0.125942 -1.351176 -1.812282 23 1 0 0.157843 1.349344 -1.795241 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570800 0.8579858 0.6510883 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5913058585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.004289 0.002225 -0.004118 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514396743096E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157666 -0.000177460 0.000125623 2 6 -0.000113585 0.000087301 -0.000121313 3 6 0.000219504 -0.000777124 0.000030892 4 6 -0.000095495 0.000322226 -0.000113592 5 6 0.000027221 0.000301812 -0.000086836 6 6 0.000157301 -0.000025120 0.000072959 7 6 -0.000280454 -0.000037038 -0.001968650 8 6 0.000423991 -0.000030139 0.001981618 9 6 -0.000183711 0.000045191 0.000185062 10 8 0.000013298 0.000026903 -0.000028384 11 6 -0.000178977 0.000080386 -0.000155875 12 8 0.000095864 -0.000070816 -0.000079217 13 8 0.000017858 -0.000013811 0.000058543 14 1 -0.000089214 0.000149689 0.000009461 15 1 -0.000070509 0.000215690 0.000057065 16 1 0.000012794 -0.000212433 -0.000049020 17 1 -0.000191574 -0.000028304 -0.000214762 18 1 -0.000021502 0.000090963 0.000008704 19 1 0.000094195 0.000047228 -0.000032752 20 1 -0.000035995 -0.000231065 0.000134721 21 1 -0.000063725 0.000022227 0.000005565 22 1 0.000073018 -0.000050334 -0.000005675 23 1 0.000032029 0.000264029 0.000185864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981618 RMS 0.000374292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649170 RMS 0.000165778 Search for a saddle point. Step number 16 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 7 8 9 10 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06967 0.00030 0.00455 0.00645 0.00919 Eigenvalues --- 0.01092 0.01150 0.01364 0.01410 0.01859 Eigenvalues --- 0.02066 0.02223 0.02565 0.02615 0.02735 Eigenvalues --- 0.03248 0.03400 0.03825 0.03911 0.04163 Eigenvalues --- 0.04282 0.04552 0.04832 0.05049 0.07166 Eigenvalues --- 0.07313 0.08270 0.08786 0.08829 0.09318 Eigenvalues --- 0.09687 0.10472 0.11049 0.13433 0.14371 Eigenvalues --- 0.14764 0.15789 0.16914 0.18041 0.23230 Eigenvalues --- 0.26153 0.32505 0.33198 0.34359 0.35114 Eigenvalues --- 0.35633 0.36469 0.36743 0.37226 0.37492 Eigenvalues --- 0.37617 0.38488 0.38869 0.42724 0.43634 Eigenvalues --- 0.44181 0.52551 0.53245 0.53543 0.62313 Eigenvalues --- 0.72365 1.17705 1.18474 Eigenvectors required to have negative eigenvalues: R7 R15 D14 R17 D8 1 -0.52051 -0.50497 -0.19484 0.19233 0.18220 D11 D17 D5 D44 R2 1 -0.15819 0.15107 0.14652 -0.13889 0.13262 RFO step: Lambda0=7.622788658D-06 Lambda=-3.84060616D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06643865 RMS(Int)= 0.00213251 Iteration 2 RMS(Cart)= 0.00277645 RMS(Int)= 0.00058202 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00058201 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64086 0.00004 0.00000 -0.00300 -0.00258 2.63828 R2 2.63159 -0.00006 0.00000 0.00587 0.00631 2.63791 R3 2.08002 0.00000 0.00000 -0.00081 -0.00081 2.07921 R4 2.63234 -0.00001 0.00000 0.00400 0.00395 2.63629 R5 2.07969 0.00001 0.00000 0.00033 0.00033 2.08002 R6 2.81744 -0.00033 0.00000 -0.00355 -0.00357 2.81387 R7 4.08835 0.00025 0.00000 -0.02530 -0.02535 4.06300 R8 2.08284 0.00001 0.00000 0.00142 0.00142 2.08426 R9 2.87800 0.00000 0.00000 -0.00184 -0.00197 2.87604 R10 2.12828 0.00002 0.00000 0.00064 0.00064 2.12892 R11 2.12037 0.00002 0.00000 0.00146 0.00146 2.12183 R12 2.81682 -0.00004 0.00000 -0.00074 -0.00083 2.81599 R13 2.12761 -0.00002 0.00000 0.00178 0.00178 2.12938 R14 2.12139 0.00005 0.00000 -0.00037 -0.00037 2.12102 R15 4.09335 0.00007 0.00000 -0.03573 -0.03584 4.05751 R16 2.08316 0.00001 0.00000 0.00053 0.00053 2.08369 R17 2.66402 -0.00165 0.00000 -0.01537 -0.01570 2.64831 R18 2.81421 0.00003 0.00000 0.00161 0.00148 2.81569 R19 2.06529 -0.00004 0.00000 0.00036 0.00036 2.06565 R20 2.81345 -0.00002 0.00000 0.00444 0.00455 2.81800 R21 2.06535 -0.00023 0.00000 0.00041 0.00041 2.06576 R22 2.66274 -0.00021 0.00000 -0.00026 -0.00015 2.66258 R23 2.30656 0.00007 0.00000 -0.00004 -0.00004 2.30652 R24 2.66251 -0.00018 0.00000 0.00106 0.00102 2.66353 R25 2.30645 0.00005 0.00000 0.00026 0.00026 2.30671 A1 2.06483 -0.00013 0.00000 -0.00697 -0.00735 2.05748 A2 2.09943 0.00010 0.00000 0.00337 0.00325 2.10267 A3 2.10675 0.00002 0.00000 -0.00152 -0.00157 2.10518 A4 2.06169 -0.00004 0.00000 0.00158 0.00065 2.06235 A5 2.10099 -0.00003 0.00000 -0.00165 -0.00153 2.09947 A6 2.10847 0.00006 0.00000 -0.00549 -0.00537 2.10310 A7 2.08488 0.00027 0.00000 0.02648 0.02563 2.11051 A8 1.69670 -0.00025 0.00000 -0.02771 -0.02750 1.66921 A9 2.09538 -0.00002 0.00000 -0.00442 -0.00408 2.09130 A10 1.66097 -0.00004 0.00000 -0.01080 -0.01118 1.64979 A11 2.03293 -0.00019 0.00000 -0.01573 -0.01526 2.01767 A12 1.70419 0.00016 0.00000 0.02328 0.02369 1.72789 A13 1.98153 -0.00014 0.00000 0.00012 -0.00243 1.97910 A14 1.87261 -0.00004 0.00000 0.00418 0.00508 1.87769 A15 1.92359 0.00007 0.00000 -0.00053 0.00012 1.92371 A16 1.90205 0.00016 0.00000 0.00171 0.00256 1.90461 A17 1.91927 0.00003 0.00000 0.00557 0.00624 1.92551 A18 1.86015 -0.00007 0.00000 -0.01192 -0.01231 1.84784 A19 1.98146 0.00005 0.00000 0.00091 -0.00183 1.97963 A20 1.90431 0.00001 0.00000 -0.00208 -0.00106 1.90325 A21 1.91783 -0.00001 0.00000 0.00755 0.00808 1.92591 A22 1.87848 -0.00001 0.00000 -0.00716 -0.00654 1.87194 A23 1.91922 -0.00002 0.00000 0.00790 0.00889 1.92811 A24 1.85800 -0.00004 0.00000 -0.00818 -0.00855 1.84945 A25 2.09793 0.00010 0.00000 -0.00602 -0.00671 2.09123 A26 1.68554 -0.00008 0.00000 0.00893 0.00890 1.69444 A27 2.09284 -0.00001 0.00000 0.00115 0.00110 2.09394 A28 1.64991 -0.00008 0.00000 0.01120 0.01068 1.66059 A29 2.02789 -0.00006 0.00000 -0.00373 -0.00326 2.02463 A30 1.71266 0.00007 0.00000 0.00229 0.00281 1.71547 A31 1.87313 0.00009 0.00000 0.00764 0.00603 1.87916 A32 1.75663 -0.00012 0.00000 -0.01241 -0.01183 1.74480 A33 1.54239 0.00000 0.00000 0.02465 0.02542 1.56782 A34 1.86701 0.00011 0.00000 0.00217 0.00266 1.86967 A35 2.20235 -0.00003 0.00000 -0.00102 -0.00154 2.20081 A36 2.10263 -0.00007 0.00000 -0.01314 -0.01334 2.08929 A37 1.88023 0.00021 0.00000 0.00072 -0.00141 1.87882 A38 1.72956 -0.00008 0.00000 0.05762 0.05872 1.78829 A39 1.54747 -0.00007 0.00000 0.01310 0.01432 1.56179 A40 1.86743 0.00016 0.00000 0.00148 0.00101 1.86844 A41 2.20284 -0.00012 0.00000 -0.00571 -0.00647 2.19637 A42 2.10799 -0.00008 0.00000 -0.03004 -0.03142 2.07657 A43 1.90273 0.00005 0.00000 -0.00038 -0.00029 1.90244 A44 2.35217 -0.00007 0.00000 -0.00108 -0.00115 2.35102 A45 2.02824 0.00001 0.00000 0.00156 0.00149 2.02973 A46 1.88477 -0.00038 0.00000 -0.00297 -0.00303 1.88173 A47 1.90274 0.00006 0.00000 -0.00001 -0.00029 1.90245 A48 2.35230 -0.00006 0.00000 -0.00117 -0.00104 2.35126 A49 2.02809 0.00001 0.00000 0.00125 0.00138 2.02947 D1 -0.00789 -0.00005 0.00000 0.00877 0.00890 0.00101 D2 2.96902 -0.00012 0.00000 -0.02954 -0.02958 2.93944 D3 -2.98364 0.00004 0.00000 0.04346 0.04368 -2.93996 D4 -0.00673 -0.00003 0.00000 0.00515 0.00520 -0.00153 D5 0.58136 -0.00008 0.00000 0.01943 0.01915 0.60052 D6 -1.14924 0.00004 0.00000 0.00209 0.00267 -1.14657 D7 -2.95263 0.00000 0.00000 -0.00644 -0.00648 -2.95911 D8 -2.72679 -0.00017 0.00000 -0.01493 -0.01520 -2.74200 D9 1.82579 -0.00005 0.00000 -0.03227 -0.03169 1.79410 D10 0.02240 -0.00008 0.00000 -0.04080 -0.04083 -0.01843 D11 -0.59896 0.00009 0.00000 0.03397 0.03455 -0.56441 D12 1.14849 -0.00005 0.00000 0.01088 0.01007 1.15856 D13 2.94945 -0.00002 0.00000 0.02001 0.02001 2.96946 D14 2.70805 0.00017 0.00000 0.07207 0.07273 2.78078 D15 -1.82769 0.00003 0.00000 0.04897 0.04825 -1.77944 D16 -0.02673 0.00006 0.00000 0.05810 0.05819 0.03146 D17 0.60875 -0.00014 0.00000 -0.10967 -0.10975 0.49899 D18 -1.49388 -0.00022 0.00000 -0.11476 -0.11496 -1.60884 D19 2.77060 -0.00015 0.00000 -0.10266 -0.10324 2.66736 D20 -1.15919 0.00012 0.00000 -0.07636 -0.07564 -1.23484 D21 3.02137 0.00003 0.00000 -0.08145 -0.08085 2.94052 D22 1.00266 0.00011 0.00000 -0.06935 -0.06913 0.93352 D23 -2.92547 0.00000 0.00000 -0.09406 -0.09375 -3.01921 D24 1.25509 -0.00009 0.00000 -0.09915 -0.09895 1.15614 D25 -0.76362 -0.00002 0.00000 -0.08705 -0.08723 -0.85085 D26 -0.97251 -0.00018 0.00000 -0.08681 -0.08700 -1.05952 D27 0.96867 0.00002 0.00000 -0.06164 -0.06165 0.90702 D28 3.08007 -0.00008 0.00000 -0.08591 -0.08534 2.99473 D29 1.13246 0.00004 0.00000 -0.06685 -0.06749 1.06496 D30 3.07364 0.00025 0.00000 -0.04168 -0.04215 3.03149 D31 -1.09815 0.00015 0.00000 -0.06595 -0.06583 -1.16398 D32 -3.09762 -0.00014 0.00000 -0.08109 -0.08142 3.10414 D33 -1.15644 0.00007 0.00000 -0.05592 -0.05607 -1.21251 D34 0.95496 -0.00003 0.00000 -0.08018 -0.07975 0.87521 D35 -0.05798 0.00010 0.00000 0.13254 0.13220 0.07421 D36 -2.15288 0.00007 0.00000 0.14252 0.14241 -2.01047 D37 2.09934 0.00011 0.00000 0.14930 0.14877 2.24811 D38 2.02794 0.00007 0.00000 0.13909 0.13884 2.16678 D39 -0.06696 0.00004 0.00000 0.14907 0.14906 0.08209 D40 -2.09793 0.00008 0.00000 0.15585 0.15542 -1.94251 D41 -2.22218 0.00009 0.00000 0.12886 0.12901 -2.09317 D42 1.96611 0.00006 0.00000 0.13884 0.13923 2.10533 D43 -0.06486 0.00010 0.00000 0.14562 0.14559 0.08073 D44 -0.52024 -0.00001 0.00000 -0.09640 -0.09652 -0.61677 D45 1.23056 -0.00013 0.00000 -0.08027 -0.08096 1.14960 D46 2.99970 -0.00009 0.00000 -0.07255 -0.07287 2.92684 D47 1.58925 0.00003 0.00000 -0.10345 -0.10352 1.48573 D48 -2.94313 -0.00008 0.00000 -0.08731 -0.08796 -3.03109 D49 -1.17399 -0.00005 0.00000 -0.07960 -0.07986 -1.25385 D50 -2.67680 -0.00003 0.00000 -0.11297 -0.11267 -2.78947 D51 -0.92600 -0.00014 0.00000 -0.09684 -0.09711 -1.02311 D52 0.84315 -0.00011 0.00000 -0.08912 -0.08901 0.75413 D53 1.03345 0.00005 0.00000 -0.07326 -0.07316 0.96029 D54 -0.91610 -0.00006 0.00000 -0.07304 -0.07314 -0.98924 D55 -3.02308 0.00003 0.00000 -0.06363 -0.06361 -3.08669 D56 -1.08082 -0.00003 0.00000 -0.07062 -0.06987 -1.15069 D57 -3.03037 -0.00013 0.00000 -0.07040 -0.06985 -3.10022 D58 1.14583 -0.00005 0.00000 -0.06099 -0.06032 1.08551 D59 -3.12797 0.00003 0.00000 -0.06943 -0.06921 3.08601 D60 1.20566 -0.00007 0.00000 -0.06921 -0.06919 1.13648 D61 -0.90132 0.00001 0.00000 -0.05980 -0.05966 -0.96098 D62 -0.03559 0.00011 0.00000 0.09238 0.09273 0.05714 D63 -1.88111 0.00005 0.00000 0.02658 0.02644 -1.85467 D64 1.74040 0.00014 0.00000 0.10763 0.10747 1.84787 D65 1.83733 0.00007 0.00000 0.08249 0.08302 1.92035 D66 -0.00819 0.00001 0.00000 0.01669 0.01673 0.00853 D67 -2.66986 0.00009 0.00000 0.09774 0.09776 -2.57211 D68 -1.79886 0.00005 0.00000 0.05410 0.05480 -1.74406 D69 2.63881 -0.00001 0.00000 -0.01170 -0.01150 2.62731 D70 -0.02287 0.00008 0.00000 0.06936 0.06954 0.04667 D71 1.95473 0.00005 0.00000 -0.00325 -0.00442 1.95031 D72 -1.19861 0.00008 0.00000 0.00581 0.00480 -1.19381 D73 0.00047 -0.00004 0.00000 -0.00730 -0.00708 -0.00661 D74 3.13032 -0.00001 0.00000 0.00176 0.00214 3.13245 D75 -2.68049 -0.00003 0.00000 0.01535 0.01537 -2.66512 D76 0.44935 -0.00001 0.00000 0.02441 0.02459 0.47394 D77 -1.93796 -0.00022 0.00000 -0.04477 -0.04409 -1.98205 D78 1.21530 -0.00021 0.00000 -0.05596 -0.05556 1.15974 D79 0.01338 0.00003 0.00000 -0.02090 -0.02121 -0.00783 D80 -3.11655 0.00003 0.00000 -0.03208 -0.03268 3.13396 D81 2.70650 -0.00007 0.00000 -0.08923 -0.08824 2.61826 D82 -0.42342 -0.00006 0.00000 -0.10041 -0.09971 -0.52313 D83 -0.01306 -0.00005 0.00000 0.01632 0.01671 0.00365 D84 3.11930 -0.00005 0.00000 0.02515 0.02579 -3.13810 D85 0.00794 0.00005 0.00000 -0.00585 -0.00628 0.00166 D86 -3.12436 0.00003 0.00000 -0.01300 -0.01357 -3.13793 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.291495 0.001800 NO RMS Displacement 0.066525 0.001200 NO Predicted change in Energy=-2.916701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545181 -1.026158 0.680206 2 6 0 1.534760 -1.049157 -0.715684 3 6 0 0.368699 -1.465148 -1.358692 4 6 0 -0.519532 -2.490505 -0.744760 5 6 0 -0.466345 -2.503465 0.776187 6 6 0 0.385597 -1.423019 1.348382 7 6 0 -0.869117 0.185978 0.679770 8 6 0 -0.830318 0.201718 -0.721032 9 6 0 0.004228 1.370583 -1.122309 10 8 0 0.442570 2.040860 0.036918 11 6 0 -0.069759 1.350586 1.153911 12 8 0 0.366330 1.841351 -2.188623 13 8 0 0.216006 1.807348 2.249227 14 1 0 2.363891 -0.531640 1.224042 15 1 0 2.346267 -0.570629 -1.284896 16 1 0 0.270098 -1.341092 -2.450192 17 1 0 -0.196899 -3.497278 -1.133982 18 1 0 -1.576351 -2.349406 -1.096833 19 1 0 -0.036027 -3.486227 1.120756 20 1 0 -1.503073 -2.453660 1.203369 21 1 0 0.291492 -1.257244 2.434424 22 1 0 -1.685252 -0.198254 1.297142 23 1 0 -1.630300 -0.131532 -1.387332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396119 0.000000 3 C 2.394562 1.395064 0.000000 4 C 2.904803 2.509670 1.489034 0.000000 5 C 2.497575 2.888790 2.516567 1.521932 0.000000 6 C 1.395920 2.391802 2.707455 2.517942 1.490160 7 C 2.701501 3.041624 2.900644 3.052058 2.721144 8 C 3.018964 2.675502 2.150046 2.710206 3.113222 9 C 3.371642 2.891888 2.868813 3.914699 4.339813 10 O 3.322073 3.362662 3.774292 4.697864 4.692924 11 C 2.912274 3.439278 3.799181 4.308274 3.892770 12 O 4.224036 3.448161 3.409066 4.651287 5.325493 13 O 3.501041 4.323128 4.873359 5.289283 4.606361 14 H 1.100269 2.172055 3.394517 4.003432 3.478348 15 H 2.170454 1.100697 2.171724 3.491486 3.986816 16 H 3.394762 2.166359 1.102943 2.202990 3.507560 17 H 3.525983 3.027690 2.121307 1.126578 2.170026 18 H 3.827900 3.393366 2.152604 1.122822 2.182671 19 H 2.957405 3.432083 3.224318 2.169192 1.126820 20 H 3.406364 3.857956 3.323379 2.182641 1.122396 21 H 2.168506 3.392963 3.799594 3.505126 2.208423 22 H 3.391420 3.891527 3.588480 3.283699 2.659159 23 H 3.893423 3.363145 2.403195 2.685415 3.414919 6 7 8 9 10 6 C 0.000000 7 C 2.147142 0.000000 8 C 2.898395 1.401427 0.000000 9 C 3.748863 2.326695 1.491220 0.000000 10 O 3.704274 2.361010 2.361604 1.408979 0.000000 11 C 2.817455 1.489997 2.326748 2.277510 1.409480 12 O 4.813200 3.534723 2.504833 1.220560 2.235766 13 O 3.357909 2.503903 3.534866 3.406299 2.236106 14 H 2.173400 3.356121 3.811049 3.832992 3.423229 15 H 3.391894 3.843313 3.317402 3.046291 3.491580 16 H 3.801213 3.664207 2.565380 3.031030 4.201554 17 H 3.286942 4.160282 3.775489 4.872028 5.696569 18 H 3.269023 3.175637 2.684404 4.041930 4.963453 19 H 2.118115 3.791253 4.198097 5.349913 5.652650 20 H 2.156462 2.764733 3.347679 4.722878 5.034566 21 H 1.102644 2.551218 3.652934 4.431518 4.080239 22 H 2.406468 1.093096 2.227985 3.342056 3.336079 23 H 3.635369 2.225561 1.093153 2.235681 3.323336 11 12 13 14 15 11 C 0.000000 12 O 3.406400 0.000000 13 O 1.220660 4.440526 0.000000 14 H 3.077393 4.611683 3.336957 0.000000 15 H 3.933958 3.248772 4.762647 2.509302 0.000000 16 H 4.511118 3.194624 5.656866 4.305714 2.502400 17 H 5.362126 5.470873 6.305208 4.573066 3.880172 18 H 4.585369 4.746416 5.629145 4.921001 4.311189 19 H 4.837044 6.284662 5.418386 3.807868 4.468019 20 H 4.065602 5.783373 4.712244 4.318334 4.955269 21 H 2.927626 5.565919 3.071111 2.507263 4.304286 22 H 2.242595 4.529850 2.922959 4.063502 4.801950 23 H 3.330146 2.919053 4.515824 4.788833 4.002047 16 17 18 19 20 16 H 0.000000 17 H 2.568975 0.000000 18 H 2.501530 1.794959 0.000000 19 H 4.176959 2.260497 2.929619 0.000000 20 H 4.210755 2.873751 2.303730 1.795897 0.000000 21 H 4.885382 4.241438 4.141429 2.607941 2.483419 22 H 4.378582 4.359945 3.220316 3.682638 2.264694 23 H 2.490827 3.667024 2.237468 4.481762 3.481407 21 22 23 21 H 0.000000 22 H 2.514435 0.000000 23 H 4.423384 2.685866 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831154 -0.637571 1.464677 2 6 0 0.867700 0.757102 1.412705 3 6 0 1.344441 1.360375 0.248667 4 6 0 2.404906 0.711137 -0.570557 5 6 0 2.401082 -0.807489 -0.470353 6 6 0 1.276196 -1.344460 0.346268 7 6 0 -0.265253 -0.702328 -1.003481 8 6 0 -0.269686 0.699084 -1.008307 9 6 0 -1.472943 1.135248 -0.243017 10 8 0 -2.174055 -0.004509 0.198138 11 6 0 -1.470794 -1.142259 -0.246365 12 8 0 -1.950316 2.215955 0.063501 13 8 0 -1.950817 -2.224552 0.050670 14 1 0 0.293352 -1.151859 2.275151 15 1 0 0.356639 1.354941 2.182731 16 1 0 1.235425 2.449243 0.110958 17 1 0 3.398877 1.102191 -0.212399 18 1 0 2.317309 1.031412 -1.643161 19 1 0 3.359095 -1.146325 0.016601 20 1 0 2.396420 -1.266170 -1.494736 21 1 0 1.104894 -2.431550 0.277613 22 1 0 0.151389 -1.347702 -1.781145 23 1 0 0.107297 1.337630 -1.811504 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2615964 0.8555545 0.6491376 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5989952098 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999869 0.015856 0.000790 0.003081 Ang= 1.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510630990722E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001440924 0.001488569 -0.001583055 2 6 -0.000500776 0.000833994 0.001825128 3 6 -0.002033089 0.003759156 -0.001066853 4 6 0.000934665 -0.002489977 0.000107735 5 6 0.000337611 -0.001808467 0.000512519 6 6 -0.001689573 0.001484851 0.000732811 7 6 0.000973230 -0.000760257 0.012392114 8 6 -0.001083602 0.000740437 -0.012704944 9 6 0.001831019 -0.000417253 -0.000190789 10 8 -0.000228211 -0.000555984 0.000086960 11 6 0.001353681 0.000061224 0.000372038 12 8 -0.000459009 0.000317787 0.000380111 13 8 -0.000255720 0.000154475 -0.000430258 14 1 0.000766155 -0.001128925 0.000120430 15 1 0.000830980 -0.001607646 -0.000230823 16 1 0.000241296 0.000700203 0.000055732 17 1 0.000315829 -0.000076996 0.000394239 18 1 0.000120077 0.000749049 0.000470682 19 1 0.000149567 -0.000093216 -0.000178356 20 1 0.000060161 0.001029478 -0.000632853 21 1 0.000269653 0.000332494 0.000001410 22 1 -0.000291979 -0.000867723 0.000098722 23 1 -0.000201042 -0.001845272 -0.000532701 ------------------------------------------------------------------- Cartesian Forces: Max 0.012704944 RMS 0.002361446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009935185 RMS 0.000986142 Search for a saddle point. Step number 17 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 8 11 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07313 0.00107 0.00521 0.00797 0.00921 Eigenvalues --- 0.01095 0.01150 0.01342 0.01604 0.01881 Eigenvalues --- 0.02079 0.02229 0.02569 0.02618 0.02719 Eigenvalues --- 0.03255 0.03427 0.03832 0.03913 0.04163 Eigenvalues --- 0.04282 0.04553 0.04817 0.05039 0.07097 Eigenvalues --- 0.07305 0.08260 0.08545 0.08821 0.09273 Eigenvalues --- 0.09691 0.10321 0.11062 0.13445 0.14370 Eigenvalues --- 0.14781 0.15777 0.16942 0.18040 0.23332 Eigenvalues --- 0.26174 0.32508 0.33229 0.34359 0.35137 Eigenvalues --- 0.35633 0.36469 0.36890 0.37228 0.37515 Eigenvalues --- 0.37616 0.38488 0.38972 0.42722 0.43641 Eigenvalues --- 0.44275 0.52559 0.53242 0.53531 0.62318 Eigenvalues --- 0.72463 1.17705 1.18475 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 0.53185 0.49623 -0.19741 0.17186 -0.16531 D11 D64 D5 D17 D44 1 0.15100 -0.14526 -0.14231 -0.13988 0.13964 RFO step: Lambda0=3.448487659D-04 Lambda=-1.14444868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02126152 RMS(Int)= 0.00034509 Iteration 2 RMS(Cart)= 0.00034392 RMS(Int)= 0.00017415 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63828 -0.00037 0.00000 0.00328 0.00340 2.64168 R2 2.63791 0.00025 0.00000 -0.00736 -0.00723 2.63067 R3 2.07921 0.00012 0.00000 0.00089 0.00089 2.08009 R4 2.63629 0.00042 0.00000 -0.00570 -0.00571 2.63058 R5 2.08002 0.00003 0.00000 0.00024 0.00024 2.08026 R6 2.81387 0.00135 0.00000 0.00248 0.00244 2.81631 R7 4.06300 -0.00238 0.00000 0.03481 0.03483 4.09783 R8 2.08426 0.00000 0.00000 -0.00101 -0.00101 2.08325 R9 2.87604 0.00074 0.00000 0.00325 0.00312 2.87915 R10 2.12892 0.00002 0.00000 -0.00127 -0.00127 2.12766 R11 2.12183 -0.00017 0.00000 -0.00038 -0.00038 2.12145 R12 2.81599 0.00053 0.00000 0.00179 0.00172 2.81771 R13 2.12938 0.00008 0.00000 -0.00137 -0.00137 2.12801 R14 2.12102 -0.00025 0.00000 -0.00028 -0.00028 2.12074 R15 4.05751 -0.00200 0.00000 0.03388 0.03386 4.09137 R16 2.08369 0.00003 0.00000 -0.00074 -0.00074 2.08295 R17 2.64831 0.00994 0.00000 0.01512 0.01535 2.66366 R18 2.81569 0.00010 0.00000 -0.00154 -0.00155 2.81414 R19 2.06565 0.00058 0.00000 0.00004 0.00004 2.06569 R20 2.81800 0.00007 0.00000 -0.00430 -0.00417 2.81383 R21 2.06576 0.00103 0.00000 -0.00090 -0.00090 2.06486 R22 2.66258 0.00080 0.00000 -0.00025 -0.00038 2.66220 R23 2.30652 -0.00035 0.00000 0.00000 0.00000 2.30653 R24 2.66353 0.00066 0.00000 -0.00086 -0.00107 2.66246 R25 2.30671 -0.00039 0.00000 -0.00019 -0.00019 2.30652 A1 2.05748 0.00088 0.00000 0.00613 0.00611 2.06359 A2 2.10267 -0.00056 0.00000 -0.00385 -0.00414 2.09854 A3 2.10518 -0.00017 0.00000 0.00396 0.00371 2.10889 A4 2.06235 0.00059 0.00000 0.00338 0.00322 2.06556 A5 2.09947 -0.00021 0.00000 -0.00106 -0.00128 2.09819 A6 2.10310 -0.00025 0.00000 0.00417 0.00396 2.10706 A7 2.11051 -0.00154 0.00000 -0.01339 -0.01337 2.09714 A8 1.66921 0.00073 0.00000 0.01268 0.01266 1.68186 A9 2.09130 0.00035 0.00000 0.00246 0.00253 2.09384 A10 1.64979 0.00036 0.00000 0.00048 0.00054 1.65034 A11 2.01767 0.00098 0.00000 0.01050 0.01043 2.02810 A12 1.72789 -0.00060 0.00000 -0.01302 -0.01298 1.71491 A13 1.97910 0.00055 0.00000 0.00328 0.00315 1.98225 A14 1.87769 0.00014 0.00000 -0.00003 0.00005 1.87774 A15 1.92371 -0.00046 0.00000 -0.00504 -0.00506 1.91865 A16 1.90461 -0.00051 0.00000 0.00069 0.00072 1.90533 A17 1.92551 -0.00017 0.00000 -0.00839 -0.00835 1.91716 A18 1.84784 0.00044 0.00000 0.01034 0.01033 1.85818 A19 1.97963 0.00019 0.00000 0.00349 0.00330 1.98293 A20 1.90325 -0.00035 0.00000 -0.00037 -0.00028 1.90297 A21 1.92591 -0.00006 0.00000 -0.00798 -0.00798 1.91792 A22 1.87194 0.00008 0.00000 0.00212 0.00212 1.87406 A23 1.92811 -0.00025 0.00000 -0.00677 -0.00668 1.92143 A24 1.84945 0.00040 0.00000 0.01048 0.01046 1.85991 A25 2.09123 -0.00108 0.00000 -0.00405 -0.00407 2.08715 A26 1.69444 0.00036 0.00000 -0.00240 -0.00246 1.69198 A27 2.09394 0.00024 0.00000 0.00150 0.00146 2.09540 A28 1.66059 0.00032 0.00000 -0.00228 -0.00226 1.65832 A29 2.02463 0.00071 0.00000 0.00768 0.00765 2.03228 A30 1.71547 -0.00037 0.00000 -0.00805 -0.00798 1.70749 A31 1.87916 -0.00046 0.00000 -0.00037 -0.00051 1.87865 A32 1.74480 0.00057 0.00000 -0.01033 -0.01033 1.73447 A33 1.56782 -0.00010 0.00000 -0.02346 -0.02320 1.54462 A34 1.86967 -0.00092 0.00000 -0.00313 -0.00303 1.86664 A35 2.20081 0.00021 0.00000 0.00304 0.00264 2.20345 A36 2.08929 0.00079 0.00000 0.01943 0.01899 2.10828 A37 1.87882 -0.00088 0.00000 -0.00267 -0.00297 1.87586 A38 1.78829 0.00041 0.00000 -0.03722 -0.03706 1.75123 A39 1.56179 0.00004 0.00000 -0.02077 -0.02027 1.54152 A40 1.86844 -0.00101 0.00000 -0.00035 -0.00071 1.86773 A41 2.19637 0.00046 0.00000 0.00510 0.00440 2.20077 A42 2.07657 0.00089 0.00000 0.02957 0.02859 2.10517 A43 1.90244 -0.00017 0.00000 -0.00015 0.00011 1.90255 A44 2.35102 0.00030 0.00000 0.00149 0.00134 2.35236 A45 2.02973 -0.00013 0.00000 -0.00134 -0.00148 2.02825 A46 1.88173 0.00230 0.00000 0.00315 0.00306 1.88480 A47 1.90245 -0.00020 0.00000 0.00048 0.00054 1.90299 A48 2.35126 0.00029 0.00000 0.00062 0.00058 2.35184 A49 2.02947 -0.00009 0.00000 -0.00112 -0.00116 2.02831 D1 0.00101 0.00025 0.00000 0.00456 0.00461 0.00561 D2 2.93944 0.00093 0.00000 0.04070 0.04066 2.98010 D3 -2.93996 -0.00054 0.00000 -0.03058 -0.03044 -2.97041 D4 -0.00153 0.00015 0.00000 0.00557 0.00561 0.00408 D5 0.60052 0.00015 0.00000 -0.00944 -0.00943 0.59109 D6 -1.14657 -0.00019 0.00000 -0.00438 -0.00438 -1.15095 D7 -2.95911 -0.00005 0.00000 0.00626 0.00623 -2.95288 D8 -2.74200 0.00089 0.00000 0.02481 0.02490 -2.71710 D9 1.79410 0.00055 0.00000 0.02987 0.02995 1.82405 D10 -0.01843 0.00069 0.00000 0.04051 0.04055 0.02212 D11 -0.56441 -0.00038 0.00000 -0.01419 -0.01412 -0.57852 D12 1.15856 0.00020 0.00000 -0.00831 -0.00837 1.15019 D13 2.96946 0.00003 0.00000 -0.01526 -0.01525 2.95421 D14 2.78078 -0.00108 0.00000 -0.04978 -0.04973 2.73105 D15 -1.77944 -0.00050 0.00000 -0.04390 -0.04398 -1.82342 D16 0.03146 -0.00067 0.00000 -0.05085 -0.05086 -0.01940 D17 0.49899 0.00029 0.00000 0.02824 0.02820 0.52719 D18 -1.60884 0.00048 0.00000 0.02534 0.02528 -1.58355 D19 2.66736 0.00012 0.00000 0.01571 0.01564 2.68300 D20 -1.23484 -0.00052 0.00000 0.01538 0.01542 -1.21941 D21 2.94052 -0.00032 0.00000 0.01248 0.01250 2.95302 D22 0.93352 -0.00069 0.00000 0.00285 0.00287 0.93639 D23 -3.01921 -0.00021 0.00000 0.02783 0.02786 -2.99136 D24 1.15614 -0.00001 0.00000 0.02493 0.02494 1.18108 D25 -0.85085 -0.00038 0.00000 0.01530 0.01530 -0.83555 D26 -1.05952 0.00107 0.00000 0.03272 0.03258 -1.02693 D27 0.90702 -0.00021 0.00000 0.01506 0.01505 0.92207 D28 2.99473 0.00077 0.00000 0.03607 0.03632 3.03106 D29 1.06496 -0.00033 0.00000 0.02115 0.02106 1.08602 D30 3.03149 -0.00160 0.00000 0.00349 0.00353 3.03502 D31 -1.16398 -0.00063 0.00000 0.02450 0.02480 -1.13918 D32 3.10414 0.00065 0.00000 0.02983 0.02970 3.13384 D33 -1.21251 -0.00062 0.00000 0.01217 0.01217 -1.20034 D34 0.87521 0.00035 0.00000 0.03317 0.03344 0.90865 D35 0.07421 -0.00017 0.00000 -0.03205 -0.03215 0.04206 D36 -2.01047 -0.00016 0.00000 -0.03670 -0.03676 -2.04723 D37 2.24811 -0.00041 0.00000 -0.04462 -0.04470 2.20341 D38 2.16678 0.00001 0.00000 -0.02948 -0.02953 2.13725 D39 0.08209 0.00002 0.00000 -0.03413 -0.03414 0.04796 D40 -1.94251 -0.00023 0.00000 -0.04205 -0.04208 -1.98459 D41 -2.09317 0.00016 0.00000 -0.02134 -0.02138 -2.11455 D42 2.10533 0.00017 0.00000 -0.02600 -0.02599 2.07934 D43 0.08073 -0.00008 0.00000 -0.03392 -0.03393 0.04680 D44 -0.61677 0.00009 0.00000 0.02559 0.02554 -0.59122 D45 1.14960 0.00048 0.00000 0.02057 0.02049 1.17009 D46 2.92684 0.00036 0.00000 0.01178 0.01175 2.93858 D47 1.48573 -0.00017 0.00000 0.02871 0.02869 1.51442 D48 -3.03109 0.00022 0.00000 0.02369 0.02363 -3.00746 D49 -1.25385 0.00011 0.00000 0.01491 0.01489 -1.23896 D50 -2.78947 0.00022 0.00000 0.03882 0.03881 -2.75067 D51 -1.02311 0.00061 0.00000 0.03380 0.03375 -0.98936 D52 0.75413 0.00050 0.00000 0.02502 0.02501 0.77914 D53 0.96029 -0.00060 0.00000 0.01936 0.01943 0.97973 D54 -0.98924 0.00031 0.00000 0.02718 0.02713 -0.96211 D55 -3.08669 -0.00053 0.00000 0.01311 0.01306 -3.07364 D56 -1.15069 0.00038 0.00000 0.02440 0.02448 -1.12621 D57 -3.10022 0.00130 0.00000 0.03221 0.03217 -3.06805 D58 1.08551 0.00045 0.00000 0.01814 0.01810 1.10361 D59 3.08601 -0.00035 0.00000 0.01841 0.01849 3.10450 D60 1.13648 0.00057 0.00000 0.02623 0.02619 1.16266 D61 -0.96098 -0.00028 0.00000 0.01216 0.01211 -0.94886 D62 0.05714 -0.00026 0.00000 -0.02962 -0.02951 0.02763 D63 -1.85467 0.00011 0.00000 0.01404 0.01404 -1.84063 D64 1.84787 -0.00070 0.00000 -0.05686 -0.05666 1.79122 D65 1.92035 -0.00019 0.00000 -0.04277 -0.04265 1.87770 D66 0.00853 0.00018 0.00000 0.00088 0.00090 0.00944 D67 -2.57211 -0.00063 0.00000 -0.07001 -0.06979 -2.64190 D68 -1.74406 0.00014 0.00000 0.00047 0.00049 -1.74357 D69 2.62731 0.00051 0.00000 0.04413 0.04404 2.67135 D70 0.04667 -0.00030 0.00000 -0.02676 -0.02666 0.02001 D71 1.95031 -0.00055 0.00000 -0.01030 -0.01029 1.94002 D72 -1.19381 -0.00054 0.00000 -0.01798 -0.01795 -1.21176 D73 -0.00661 0.00001 0.00000 -0.00474 -0.00468 -0.01130 D74 3.13245 0.00001 0.00000 -0.01242 -0.01234 3.12011 D75 -2.66512 -0.00014 0.00000 -0.03945 -0.03965 -2.70477 D76 0.47394 -0.00013 0.00000 -0.04712 -0.04731 0.42663 D77 -1.98205 0.00087 0.00000 0.02228 0.02208 -1.95996 D78 1.15974 0.00094 0.00000 0.03082 0.03053 1.19027 D79 -0.00783 -0.00031 0.00000 0.00326 0.00317 -0.00467 D80 3.13396 -0.00023 0.00000 0.01180 0.01161 -3.13762 D81 2.61826 0.00033 0.00000 0.06000 0.06072 2.67899 D82 -0.52313 0.00040 0.00000 0.06854 0.06917 -0.45397 D83 0.00365 0.00032 0.00000 -0.00620 -0.00609 -0.00244 D84 -3.13810 0.00027 0.00000 -0.01297 -0.01277 3.13231 D85 0.00166 -0.00020 0.00000 0.00678 0.00669 0.00835 D86 -3.13793 -0.00020 0.00000 0.01286 0.01275 -3.12518 Item Value Threshold Converged? Maximum Force 0.009935 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.083416 0.001800 NO RMS Displacement 0.021274 0.001200 NO Predicted change in Energy=-4.421240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535715 -1.024813 0.689912 2 6 0 1.531564 -1.038595 -0.707931 3 6 0 0.372279 -1.446910 -1.361480 4 6 0 -0.501255 -2.490767 -0.754537 5 6 0 -0.471296 -2.500114 0.768722 6 6 0 0.381357 -1.427055 1.355929 7 6 0 -0.882844 0.201822 0.695598 8 6 0 -0.865590 0.211554 -0.713810 9 6 0 -0.014031 1.359519 -1.131170 10 8 0 0.459402 2.021542 0.018716 11 6 0 -0.052408 1.352230 1.147920 12 8 0 0.334376 1.826283 -2.203790 13 8 0 0.253316 1.816674 2.234469 14 1 0 2.369454 -0.558984 1.237185 15 1 0 2.364119 -0.586964 -1.268911 16 1 0 0.273758 -1.302393 -2.449926 17 1 0 -0.152757 -3.490634 -1.137269 18 1 0 -1.556981 -2.362761 -1.114173 19 1 0 -0.060284 -3.487252 1.121873 20 1 0 -1.516114 -2.426018 1.171593 21 1 0 0.284328 -1.261964 2.441419 22 1 0 -1.679014 -0.197147 1.329508 23 1 0 -1.654947 -0.163241 -1.369846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397917 0.000000 3 C 2.395821 1.392045 0.000000 4 C 2.895635 2.498665 1.490328 0.000000 5 C 2.492152 2.885826 2.521630 1.523582 0.000000 6 C 1.392092 2.394451 2.717497 2.522807 1.491069 7 C 2.711843 3.055797 2.919798 3.081970 2.734077 8 C 3.043896 2.703563 2.168478 2.727075 3.115528 9 C 3.376847 2.884259 2.842239 3.899223 4.326136 10 O 3.299883 3.322948 3.733991 4.677789 4.676974 11 C 2.895210 3.416020 3.783204 4.311546 3.893560 12 O 4.236210 3.446503 3.380047 4.629852 5.310617 13 O 3.479116 4.294671 4.857569 5.296940 4.616074 14 H 1.100738 2.171534 3.395612 3.992456 3.472363 15 H 2.171395 1.100826 2.171521 3.478421 3.981416 16 H 3.395316 2.164766 1.102409 2.210706 3.514162 17 H 3.502827 3.005621 2.121966 1.125908 2.171497 18 H 3.822250 3.384902 2.149881 1.122623 2.177813 19 H 2.966043 3.446460 3.243015 2.169874 1.126094 20 H 3.392499 3.840038 3.307739 2.178098 1.122247 21 H 2.165637 3.394686 3.808409 3.513009 2.214023 22 H 3.380621 3.894484 3.607094 3.315276 2.660211 23 H 3.894256 3.370197 2.399483 2.669641 3.381638 6 7 8 9 10 6 C 0.000000 7 C 2.165060 0.000000 8 C 2.919545 1.409548 0.000000 9 C 3.755928 2.330704 1.489015 0.000000 10 O 3.699602 2.360334 2.359715 1.408776 0.000000 11 C 2.820611 1.489180 2.329902 2.279425 1.408912 12 O 4.822657 3.539344 2.503459 1.220562 2.234567 13 O 3.363035 2.503344 3.538461 3.407050 2.234726 14 H 2.172596 3.383723 3.855595 3.869207 3.433959 15 H 3.395127 3.876113 3.372950 3.076259 3.477102 16 H 3.809416 3.673515 2.569873 2.984579 4.144538 17 H 3.280194 4.186485 3.793895 4.852140 5.665255 18 H 3.276295 3.210424 2.695443 4.029436 4.956950 19 H 2.119962 3.803627 4.207068 5.345048 5.642149 20 H 2.152278 2.744658 3.306768 4.678596 5.001258 21 H 1.102251 2.559853 3.667293 4.441236 4.084305 22 H 2.399688 1.093117 2.236928 3.354149 3.348668 23 H 3.629547 2.235055 1.092675 2.251304 3.342432 11 12 13 14 15 11 C 0.000000 12 O 3.407095 0.000000 13 O 1.220559 4.439009 0.000000 14 H 3.086442 4.655250 3.334121 0.000000 15 H 3.929524 3.289015 4.744116 2.506258 0.000000 16 H 4.483068 3.138928 5.627837 4.305739 2.505243 17 H 5.355883 5.444664 6.300875 4.538077 3.844904 18 H 4.602387 4.723621 5.653163 4.919287 4.307253 19 H 4.839558 6.280880 5.428430 3.806794 4.472723 20 H 4.051932 5.735817 4.718159 4.311351 4.939068 21 H 2.936075 5.578328 3.085742 2.508407 4.306705 22 H 2.253750 4.542269 2.933995 4.065654 4.821895 23 H 3.347227 2.934464 4.533499 4.811343 4.042601 16 17 18 19 20 16 H 0.000000 17 H 2.587157 0.000000 18 H 2.502044 1.801243 0.000000 19 H 4.200350 2.261036 2.916244 0.000000 20 H 4.193039 2.884960 2.287006 1.802256 0.000000 21 H 4.891523 4.238516 4.152638 2.609955 2.491800 22 H 4.395339 4.388793 3.267469 3.672627 2.240389 23 H 2.486793 3.658170 2.216496 4.449793 3.405634 21 22 23 21 H 0.000000 22 H 2.494973 0.000000 23 H 4.415168 2.699674 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832578 -0.668711 1.447151 2 6 0 0.855746 0.728765 1.420781 3 6 0 1.322787 1.360529 0.271634 4 6 0 2.402813 0.733071 -0.541333 5 6 0 2.400701 -0.789507 -0.486038 6 6 0 1.284631 -1.356191 0.324236 7 6 0 -0.278179 -0.707576 -1.026470 8 6 0 -0.279437 0.701957 -1.032767 9 6 0 -1.463660 1.140100 -0.243583 10 8 0 -2.154913 0.002122 0.216661 11 6 0 -1.469569 -1.139317 -0.244264 12 8 0 -1.939324 2.221066 0.064681 13 8 0 -1.955112 -2.217908 0.056821 14 1 0 0.324203 -1.199306 2.266693 15 1 0 0.368906 1.306150 2.221675 16 1 0 1.190266 2.448002 0.148565 17 1 0 3.387556 1.115748 -0.152095 18 1 0 2.327308 1.075803 -1.607689 19 1 0 3.364925 -1.141482 -0.022924 20 1 0 2.373506 -1.209293 -1.526460 21 1 0 1.117175 -2.442170 0.237262 22 1 0 0.153856 -1.356967 -1.792330 23 1 0 0.136624 1.342565 -1.814083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573224 0.8585689 0.6511393 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6238813663 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004536 -0.000363 -0.000182 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514689709365E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213554 0.000087616 0.000407719 2 6 0.000015904 -0.000174873 -0.000554189 3 6 0.000822116 -0.000450129 0.000154023 4 6 -0.000126139 0.000369667 0.000476922 5 6 -0.000211375 0.000438838 -0.000153616 6 6 0.000594978 -0.001319377 -0.000247705 7 6 0.000006591 0.000721202 -0.002674638 8 6 -0.000808357 0.000300311 0.002680379 9 6 -0.000210980 0.000003488 -0.000054215 10 8 0.000191752 0.000050673 0.000092831 11 6 -0.000190042 -0.000267478 0.000045654 12 8 -0.000111404 0.000080828 -0.000018985 13 8 0.000019708 0.000009988 0.000078215 14 1 -0.000155110 0.000125408 0.000015846 15 1 -0.000122035 0.000074944 -0.000019779 16 1 -0.000095077 0.000131595 0.000083450 17 1 0.000080552 0.000041554 0.000144695 18 1 -0.000043133 -0.000286379 -0.000102067 19 1 -0.000090826 0.000016241 0.000119219 20 1 -0.000014897 -0.000079064 0.000013355 21 1 -0.000080879 -0.000130065 -0.000030372 22 1 0.000181461 0.000348816 -0.000235400 23 1 0.000133638 -0.000093801 -0.000221341 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680379 RMS 0.000547018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002061088 RMS 0.000226237 Search for a saddle point. Step number 18 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 7 8 11 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07784 0.00077 0.00473 0.00851 0.00905 Eigenvalues --- 0.01133 0.01177 0.01325 0.01781 0.01853 Eigenvalues --- 0.02191 0.02247 0.02569 0.02618 0.02699 Eigenvalues --- 0.03300 0.03406 0.03845 0.03916 0.04167 Eigenvalues --- 0.04284 0.04551 0.04859 0.05052 0.07125 Eigenvalues --- 0.07305 0.08269 0.08786 0.08831 0.09314 Eigenvalues --- 0.09685 0.10471 0.11156 0.13451 0.14372 Eigenvalues --- 0.14834 0.15794 0.16918 0.18042 0.23544 Eigenvalues --- 0.26250 0.32509 0.33299 0.34369 0.35178 Eigenvalues --- 0.35635 0.36485 0.37126 0.37258 0.37587 Eigenvalues --- 0.37625 0.38490 0.39207 0.42728 0.43656 Eigenvalues --- 0.44488 0.52563 0.53303 0.53564 0.62325 Eigenvalues --- 0.72632 1.17705 1.18476 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 -0.51150 -0.50935 0.19201 -0.16345 0.16018 D44 D11 D69 D5 R2 1 -0.14686 -0.14674 -0.14481 0.14314 0.13129 RFO step: Lambda0=2.508139418D-05 Lambda=-1.07738160D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02293807 RMS(Int)= 0.00032444 Iteration 2 RMS(Cart)= 0.00039346 RMS(Int)= 0.00008094 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64168 0.00017 0.00000 -0.00263 -0.00258 2.63910 R2 2.63067 -0.00003 0.00000 0.00324 0.00325 2.63392 R3 2.08009 -0.00006 0.00000 -0.00033 -0.00033 2.07976 R4 2.63058 -0.00029 0.00000 0.00421 0.00425 2.63483 R5 2.08026 -0.00005 0.00000 -0.00061 -0.00061 2.07965 R6 2.81631 0.00007 0.00000 0.00094 0.00091 2.81722 R7 4.09783 0.00064 0.00000 -0.02844 -0.02845 4.06938 R8 2.08325 -0.00006 0.00000 -0.00002 -0.00002 2.08323 R9 2.87915 -0.00055 0.00000 -0.00279 -0.00281 2.87634 R10 2.12766 -0.00006 0.00000 0.00061 0.00061 2.12827 R11 2.12145 0.00004 0.00000 -0.00047 -0.00047 2.12098 R12 2.81771 -0.00042 0.00000 -0.00158 -0.00157 2.81615 R13 2.12801 -0.00001 0.00000 -0.00003 -0.00003 2.12798 R14 2.12074 0.00001 0.00000 0.00063 0.00063 2.12137 R15 4.09137 0.00090 0.00000 -0.00342 -0.00342 4.08795 R16 2.08295 -0.00004 0.00000 0.00023 0.00023 2.08318 R17 2.66366 -0.00206 0.00000 -0.00236 -0.00242 2.66124 R18 2.81414 -0.00015 0.00000 -0.00096 -0.00096 2.81318 R19 2.06569 -0.00040 0.00000 -0.00112 -0.00112 2.06458 R20 2.81383 0.00005 0.00000 0.00154 0.00153 2.81536 R21 2.06486 0.00007 0.00000 0.00138 0.00138 2.06623 R22 2.66220 -0.00004 0.00000 0.00012 0.00014 2.66234 R23 2.30653 0.00002 0.00000 0.00004 0.00004 2.30657 R24 2.66246 -0.00016 0.00000 0.00046 0.00049 2.66295 R25 2.30652 0.00008 0.00000 0.00008 0.00008 2.30660 A1 2.06359 -0.00020 0.00000 -0.00055 -0.00065 2.06294 A2 2.09854 0.00017 0.00000 0.00273 0.00277 2.10131 A3 2.10889 0.00003 0.00000 -0.00301 -0.00297 2.10592 A4 2.06556 -0.00018 0.00000 -0.00406 -0.00413 2.06143 A5 2.09819 0.00016 0.00000 0.00375 0.00379 2.10198 A6 2.10706 0.00001 0.00000 -0.00049 -0.00046 2.10660 A7 2.09714 0.00016 0.00000 -0.00574 -0.00595 2.09119 A8 1.68186 0.00006 0.00000 0.00842 0.00849 1.69036 A9 2.09384 -0.00010 0.00000 0.00012 0.00012 2.09395 A10 1.65034 -0.00012 0.00000 0.01063 0.01055 1.66089 A11 2.02810 -0.00003 0.00000 0.00016 0.00025 2.02836 A12 1.71491 -0.00002 0.00000 -0.00486 -0.00482 1.71009 A13 1.98225 0.00006 0.00000 0.00107 0.00058 1.98283 A14 1.87774 0.00001 0.00000 -0.00344 -0.00333 1.87441 A15 1.91865 0.00005 0.00000 0.00325 0.00342 1.92207 A16 1.90533 -0.00006 0.00000 -0.00333 -0.00314 1.90218 A17 1.91716 -0.00004 0.00000 0.00289 0.00298 1.92014 A18 1.85818 -0.00003 0.00000 -0.00078 -0.00084 1.85733 A19 1.98293 -0.00012 0.00000 -0.00249 -0.00293 1.98000 A20 1.90297 0.00014 0.00000 0.00254 0.00268 1.90565 A21 1.91792 -0.00001 0.00000 0.00079 0.00091 1.91883 A22 1.87406 -0.00007 0.00000 0.00259 0.00274 1.87680 A23 1.92143 0.00014 0.00000 0.00005 0.00017 1.92160 A24 1.85991 -0.00008 0.00000 -0.00350 -0.00357 1.85634 A25 2.08715 0.00036 0.00000 0.00910 0.00899 2.09614 A26 1.69198 -0.00014 0.00000 -0.00369 -0.00364 1.68834 A27 2.09540 -0.00007 0.00000 -0.00296 -0.00293 2.09247 A28 1.65832 -0.00005 0.00000 -0.00664 -0.00671 1.65162 A29 2.03228 -0.00025 0.00000 -0.00448 -0.00439 2.02789 A30 1.70749 0.00010 0.00000 0.00622 0.00625 1.71375 A31 1.87865 0.00016 0.00000 -0.00221 -0.00239 1.87626 A32 1.73447 -0.00012 0.00000 0.01318 0.01329 1.74776 A33 1.54462 -0.00006 0.00000 0.00430 0.00437 1.54899 A34 1.86664 0.00033 0.00000 0.00195 0.00194 1.86859 A35 2.20345 -0.00015 0.00000 -0.00328 -0.00331 2.20014 A36 2.10828 -0.00018 0.00000 -0.00604 -0.00611 2.10216 A37 1.87586 0.00003 0.00000 0.00332 0.00316 1.87902 A38 1.75123 -0.00008 0.00000 -0.00363 -0.00356 1.74766 A39 1.54152 0.00001 0.00000 0.01019 0.01024 1.55176 A40 1.86773 0.00012 0.00000 -0.00133 -0.00130 1.86643 A41 2.20077 0.00003 0.00000 0.00136 0.00128 2.20205 A42 2.10517 -0.00015 0.00000 -0.00568 -0.00568 2.09949 A43 1.90255 0.00001 0.00000 0.00057 0.00052 1.90307 A44 2.35236 -0.00001 0.00000 -0.00082 -0.00080 2.35157 A45 2.02825 0.00001 0.00000 0.00025 0.00027 2.02852 A46 1.88480 -0.00046 0.00000 -0.00071 -0.00071 1.88408 A47 1.90299 0.00000 0.00000 -0.00044 -0.00046 1.90253 A48 2.35184 -0.00002 0.00000 0.00058 0.00058 2.35243 A49 2.02831 0.00002 0.00000 -0.00015 -0.00014 2.02817 D1 0.00561 0.00004 0.00000 -0.00676 -0.00675 -0.00113 D2 2.98010 -0.00003 0.00000 -0.01216 -0.01213 2.96798 D3 -2.97041 0.00012 0.00000 -0.00082 -0.00081 -2.97122 D4 0.00408 0.00005 0.00000 -0.00621 -0.00619 -0.00211 D5 0.59109 -0.00003 0.00000 -0.00349 -0.00357 0.58751 D6 -1.15095 0.00004 0.00000 0.00448 0.00453 -1.14642 D7 -2.95288 0.00002 0.00000 0.00018 0.00015 -2.95273 D8 -2.71710 -0.00010 0.00000 -0.00890 -0.00896 -2.72606 D9 1.82405 -0.00003 0.00000 -0.00093 -0.00086 1.82319 D10 0.02212 -0.00004 0.00000 -0.00523 -0.00523 0.01689 D11 -0.57852 0.00007 0.00000 -0.01357 -0.01345 -0.59197 D12 1.15019 0.00001 0.00000 0.00284 0.00281 1.15300 D13 2.95421 0.00000 0.00000 0.00234 0.00240 2.95661 D14 2.73105 0.00013 0.00000 -0.00856 -0.00847 2.72258 D15 -1.82342 0.00006 0.00000 0.00784 0.00778 -1.81564 D16 -0.01940 0.00006 0.00000 0.00734 0.00737 -0.01202 D17 0.52719 0.00006 0.00000 0.04797 0.04800 0.57519 D18 -1.58355 0.00008 0.00000 0.05389 0.05391 -1.52964 D19 2.68300 0.00009 0.00000 0.05501 0.05496 2.73796 D20 -1.21941 0.00002 0.00000 0.03274 0.03285 -1.18657 D21 2.95302 0.00005 0.00000 0.03866 0.03876 2.99178 D22 0.93639 0.00006 0.00000 0.03978 0.03981 0.97620 D23 -2.99136 0.00011 0.00000 0.03269 0.03277 -2.95859 D24 1.18108 0.00014 0.00000 0.03862 0.03868 1.21975 D25 -0.83555 0.00014 0.00000 0.03974 0.03973 -0.79582 D26 -1.02693 -0.00011 0.00000 0.02014 0.02013 -1.00680 D27 0.92207 0.00001 0.00000 0.01825 0.01824 0.94031 D28 3.03106 -0.00015 0.00000 0.01418 0.01418 3.04523 D29 1.08602 0.00004 0.00000 0.01753 0.01746 1.10347 D30 3.03502 0.00016 0.00000 0.01565 0.01557 3.05059 D31 -1.13918 0.00000 0.00000 0.01158 0.01150 -1.12768 D32 3.13384 -0.00002 0.00000 0.01907 0.01906 -3.13029 D33 -1.20034 0.00010 0.00000 0.01719 0.01717 -1.18317 D34 0.90865 -0.00006 0.00000 0.01312 0.01310 0.92175 D35 0.04206 -0.00008 0.00000 -0.05648 -0.05644 -0.01437 D36 -2.04723 -0.00001 0.00000 -0.05994 -0.05989 -2.10712 D37 2.20341 0.00000 0.00000 -0.05763 -0.05765 2.14576 D38 2.13725 -0.00007 0.00000 -0.06251 -0.06250 2.07475 D39 0.04796 0.00000 0.00000 -0.06596 -0.06595 -0.01799 D40 -1.98459 0.00001 0.00000 -0.06365 -0.06371 -2.04830 D41 -2.11455 -0.00017 0.00000 -0.06372 -0.06364 -2.17819 D42 2.07934 -0.00010 0.00000 -0.06717 -0.06710 2.01225 D43 0.04680 -0.00008 0.00000 -0.06486 -0.06485 -0.01806 D44 -0.59122 0.00005 0.00000 0.03784 0.03785 -0.55338 D45 1.17009 -0.00008 0.00000 0.03139 0.03131 1.20140 D46 2.93858 -0.00004 0.00000 0.03411 0.03407 2.97266 D47 1.51442 0.00009 0.00000 0.04128 0.04129 1.55571 D48 -3.00746 -0.00003 0.00000 0.03483 0.03476 -2.97270 D49 -1.23896 0.00001 0.00000 0.03754 0.03751 -1.20145 D50 -2.75067 0.00004 0.00000 0.03859 0.03866 -2.71200 D51 -0.98936 -0.00008 0.00000 0.03214 0.03213 -0.95722 D52 0.77914 -0.00004 0.00000 0.03486 0.03489 0.81403 D53 0.97973 0.00028 0.00000 0.02319 0.02318 1.00291 D54 -0.96211 -0.00007 0.00000 0.01638 0.01638 -0.94573 D55 -3.07364 0.00013 0.00000 0.02084 0.02079 -3.05284 D56 -1.12621 -0.00005 0.00000 0.01581 0.01590 -1.11031 D57 -3.06805 -0.00041 0.00000 0.00900 0.00909 -3.05895 D58 1.10361 -0.00020 0.00000 0.01347 0.01351 1.11712 D59 3.10450 0.00020 0.00000 0.02067 0.02070 3.12520 D60 1.16266 -0.00015 0.00000 0.01386 0.01390 1.17656 D61 -0.94886 0.00005 0.00000 0.01833 0.01831 -0.93055 D62 0.02763 -0.00015 0.00000 -0.02608 -0.02611 0.00152 D63 -1.84063 -0.00013 0.00000 -0.02281 -0.02285 -1.86348 D64 1.79122 -0.00010 0.00000 -0.00932 -0.00938 1.78184 D65 1.87770 -0.00008 0.00000 -0.01133 -0.01131 1.86640 D66 0.00944 -0.00006 0.00000 -0.00805 -0.00805 0.00139 D67 -2.64190 -0.00003 0.00000 0.00544 0.00543 -2.63646 D68 -1.74357 -0.00013 0.00000 -0.02844 -0.02840 -1.77198 D69 2.67135 -0.00011 0.00000 -0.02516 -0.02514 2.64621 D70 0.02001 -0.00008 0.00000 -0.01167 -0.01167 0.00835 D71 1.94002 0.00023 0.00000 0.00622 0.00615 1.94617 D72 -1.21176 0.00017 0.00000 0.00406 0.00400 -1.20776 D73 -0.01130 0.00001 0.00000 0.00284 0.00286 -0.00843 D74 3.12011 -0.00006 0.00000 0.00068 0.00071 3.12082 D75 -2.70477 0.00006 0.00000 0.01808 0.01805 -2.68672 D76 0.42663 -0.00001 0.00000 0.01591 0.01590 0.44253 D77 -1.95996 0.00005 0.00000 0.00903 0.00914 -1.95082 D78 1.19027 0.00002 0.00000 0.00863 0.00872 1.19899 D79 -0.00467 0.00010 0.00000 0.01077 0.01075 0.00608 D80 -3.13762 0.00007 0.00000 0.01036 0.01032 -3.12730 D81 2.67899 0.00012 0.00000 0.00046 0.00047 2.67946 D82 -0.45397 0.00009 0.00000 0.00005 0.00005 -0.45392 D83 -0.00244 -0.00009 0.00000 -0.00895 -0.00892 -0.01137 D84 3.13231 -0.00006 0.00000 -0.00864 -0.00859 3.12372 D85 0.00835 0.00004 0.00000 0.00391 0.00388 0.01223 D86 -3.12518 0.00010 0.00000 0.00562 0.00558 -3.11960 Item Value Threshold Converged? Maximum Force 0.002061 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.111040 0.001800 NO RMS Displacement 0.022952 0.001200 NO Predicted change in Energy=-4.542273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538877 -1.035498 0.694221 2 6 0 1.534361 -1.030808 -0.702314 3 6 0 0.370558 -1.432250 -1.356880 4 6 0 -0.485963 -2.496608 -0.760209 5 6 0 -0.489505 -2.494264 0.761879 6 6 0 0.380209 -1.439577 1.355216 7 6 0 -0.868632 0.202773 0.705044 8 6 0 -0.868844 0.202941 -0.703225 9 6 0 -0.031569 1.356264 -1.137260 10 8 0 0.461409 2.021086 0.002848 11 6 0 -0.034029 1.355505 1.141844 12 8 0 0.292675 1.824294 -2.216906 13 8 0 0.284550 1.825907 2.222167 14 1 0 2.371569 -0.578270 1.249926 15 1 0 2.362106 -0.568293 -1.260906 16 1 0 0.268286 -1.276972 -2.443486 17 1 0 -0.093997 -3.487704 -1.124195 18 1 0 -1.535982 -2.409372 -1.146952 19 1 0 -0.117637 -3.489772 1.134340 20 1 0 -1.540244 -2.386814 1.142129 21 1 0 0.286677 -1.286943 2.442957 22 1 0 -1.664815 -0.179410 1.348194 23 1 0 -1.667910 -0.172204 -1.348430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396550 0.000000 3 C 2.393615 1.394291 0.000000 4 C 2.889669 2.496724 1.490807 0.000000 5 C 2.499382 2.895099 2.521254 1.522094 0.000000 6 C 1.393810 2.394282 2.712123 2.518450 1.490240 7 C 2.707311 3.045777 2.908681 3.095167 2.724147 8 C 3.046917 2.701394 2.153423 2.727162 3.092789 9 C 3.397226 2.887807 2.825907 3.897854 4.317755 10 O 3.313856 3.310972 3.712498 4.678604 4.676404 11 C 2.896773 3.399302 3.765486 4.319817 3.895196 12 O 4.266859 3.462280 3.369093 4.625845 5.304235 13 O 3.477872 4.274978 4.840719 5.307767 4.625524 14 H 1.100564 2.171854 3.395403 3.985744 3.477782 15 H 2.172213 1.100504 2.172992 3.475715 3.991580 16 H 3.393806 2.166847 1.102399 2.211295 3.511469 17 H 3.462113 2.977561 2.120106 1.126230 2.168093 18 H 3.838255 3.394871 2.152611 1.122373 2.178522 19 H 2.993527 3.485527 3.267707 2.170566 1.126077 20 H 3.392294 3.833264 3.287462 2.177717 1.122581 21 H 2.165481 3.393383 3.803539 3.510062 2.210453 22 H 3.379972 3.894123 3.609678 3.347307 2.661516 23 H 3.898869 3.377752 2.396485 2.673174 3.351717 6 7 8 9 10 6 C 0.000000 7 C 2.163248 0.000000 8 C 2.914649 1.408269 0.000000 9 C 3.768120 2.329228 1.489822 0.000000 10 O 3.716407 2.359735 2.360882 1.408851 0.000000 11 C 2.833655 1.488673 2.330150 2.279106 1.409173 12 O 4.839480 3.537762 2.503825 1.220582 2.234839 13 O 3.379961 2.503209 3.538680 3.406794 2.234894 14 H 2.172199 3.377252 3.863336 3.900789 3.458406 15 H 3.395754 3.859686 3.368211 3.073904 3.451754 16 H 3.803828 3.659982 2.551806 2.954669 4.110843 17 H 3.250719 4.191157 3.794531 4.844388 5.650263 18 H 3.297444 3.270863 2.732425 4.055043 4.994054 19 H 2.121306 3.792516 4.192504 5.352723 5.655540 20 H 2.151930 2.710731 3.250068 4.634906 4.973344 21 H 1.102373 2.564046 3.667894 4.461589 4.114331 22 H 2.402123 1.092526 2.233402 3.347129 3.342599 23 H 3.620874 2.235220 1.093403 2.249094 3.342226 11 12 13 14 15 11 C 0.000000 12 O 3.407007 0.000000 13 O 1.220602 4.439081 0.000000 14 H 3.088377 4.702451 3.328809 0.000000 15 H 3.900727 3.304686 4.709589 2.510870 0.000000 16 H 4.458242 3.109627 5.603253 4.307352 2.506952 17 H 5.347448 5.436990 6.290938 4.492246 3.817603 18 H 4.654970 4.734207 5.709894 4.936285 4.312499 19 H 4.846004 6.295912 5.440732 3.832277 4.519001 20 H 4.034059 5.690003 4.716287 4.311001 4.930511 21 H 2.962816 5.603048 3.120670 2.504459 4.306096 22 H 2.249001 4.533932 2.930042 4.057234 4.814014 23 H 3.347376 2.929872 4.533620 4.820139 4.050380 16 17 18 19 20 16 H 0.000000 17 H 2.599830 0.000000 18 H 2.493735 1.800733 0.000000 19 H 4.224484 2.258660 2.895386 0.000000 20 H 4.166433 2.905136 2.289197 1.800108 0.000000 21 H 4.886488 4.208662 4.179639 2.593917 2.497901 22 H 4.395266 4.418709 3.348893 3.660327 2.220498 23 H 2.483649 3.676959 2.250093 4.424224 3.335218 21 22 23 21 H 0.000000 22 H 2.496689 0.000000 23 H 4.408817 2.696636 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847212 -0.692360 1.440609 2 6 0 0.844335 0.704169 1.433632 3 6 0 1.300937 1.356376 0.288997 4 6 0 2.403805 0.757152 -0.515438 5 6 0 2.399892 -0.764937 -0.516641 6 6 0 1.304704 -1.355707 0.303341 7 6 0 -0.276208 -0.705859 -1.022576 8 6 0 -0.274758 0.702407 -1.025058 9 6 0 -1.465771 1.139059 -0.243780 10 8 0 -2.154393 0.000478 0.219141 11 6 0 -1.467498 -1.140046 -0.242539 12 8 0 -1.947331 2.219739 0.056305 13 8 0 -1.953628 -2.219338 0.055246 14 1 0 0.350607 -1.246196 2.251713 15 1 0 0.343953 1.264626 2.237756 16 1 0 1.151893 2.442976 0.177772 17 1 0 3.375738 1.120732 -0.077773 18 1 0 2.366604 1.142245 -1.569022 19 1 0 3.376339 -1.137840 -0.097659 20 1 0 2.341657 -1.146815 -1.570664 21 1 0 1.155407 -2.443438 0.204466 22 1 0 0.142346 -1.350736 -1.798823 23 1 0 0.138373 1.345886 -1.806588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583769 0.8581643 0.6510499 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6624429110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004503 0.000008 -0.001926 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514980339859E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087505 0.000029231 -0.000373943 2 6 -0.000137620 0.000105632 0.000408895 3 6 -0.000635124 0.000558600 0.000084229 4 6 0.000163994 -0.000509315 -0.000683166 5 6 0.000082191 0.000037868 0.000290604 6 6 -0.000647849 0.000984809 0.000217814 7 6 0.000397340 -0.000866335 0.001694613 8 6 0.000448194 -0.000301163 -0.001918055 9 6 0.000197917 0.000011389 -0.000011410 10 8 -0.000121714 -0.000017099 -0.000046456 11 6 0.000073246 0.000241065 -0.000020934 12 8 -0.000045620 0.000028901 0.000006757 13 8 0.000089076 -0.000091743 -0.000046333 14 1 0.000119620 -0.000116926 -0.000018441 15 1 0.000145355 -0.000158191 0.000017440 16 1 0.000132553 -0.000037081 -0.000044843 17 1 -0.000035335 -0.000037423 -0.000144536 18 1 0.000014408 0.000194026 0.000070877 19 1 0.000091795 -0.000014149 -0.000116531 20 1 0.000035256 0.000010003 0.000065931 21 1 -0.000024132 0.000080776 0.000044914 22 1 -0.000264470 -0.000045162 0.000249497 23 1 0.000008421 -0.000087715 0.000273078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918055 RMS 0.000411065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001384676 RMS 0.000171211 Search for a saddle point. Step number 19 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 7 8 10 11 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06454 0.00115 0.00445 0.00847 0.00922 Eigenvalues --- 0.01133 0.01173 0.01324 0.01669 0.01847 Eigenvalues --- 0.02170 0.02238 0.02575 0.02623 0.02698 Eigenvalues --- 0.03293 0.03417 0.03852 0.03912 0.04168 Eigenvalues --- 0.04284 0.04551 0.04845 0.05049 0.07087 Eigenvalues --- 0.07311 0.08265 0.08759 0.08823 0.09304 Eigenvalues --- 0.09686 0.10447 0.11090 0.13447 0.14373 Eigenvalues --- 0.14773 0.15794 0.16924 0.18042 0.23557 Eigenvalues --- 0.26256 0.32510 0.33304 0.34369 0.35178 Eigenvalues --- 0.35634 0.36486 0.37137 0.37269 0.37605 Eigenvalues --- 0.37635 0.38489 0.39262 0.42730 0.43654 Eigenvalues --- 0.44523 0.52556 0.53313 0.53558 0.62323 Eigenvalues --- 0.72710 1.17705 1.18478 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 -0.52052 -0.50485 0.17452 -0.16943 0.16361 D11 D17 D5 D69 D44 1 -0.14753 0.14262 0.14213 -0.14182 -0.13373 RFO step: Lambda0=2.198734797D-05 Lambda=-3.55706957D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00500505 RMS(Int)= 0.00001805 Iteration 2 RMS(Cart)= 0.00002049 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63910 -0.00016 0.00000 0.00142 0.00142 2.64052 R2 2.63392 0.00009 0.00000 -0.00152 -0.00152 2.63240 R3 2.07976 0.00003 0.00000 0.00010 0.00010 2.07987 R4 2.63483 0.00013 0.00000 -0.00236 -0.00236 2.63247 R5 2.07965 0.00003 0.00000 0.00022 0.00022 2.07987 R6 2.81722 -0.00005 0.00000 -0.00045 -0.00045 2.81677 R7 4.06938 -0.00056 0.00000 0.01816 0.01816 4.08754 R8 2.08323 0.00003 0.00000 -0.00006 -0.00006 2.08317 R9 2.87634 0.00062 0.00000 0.00198 0.00197 2.87831 R10 2.12827 0.00007 0.00000 -0.00024 -0.00024 2.12803 R11 2.12098 -0.00002 0.00000 0.00002 0.00002 2.12100 R12 2.81615 0.00016 0.00000 0.00069 0.00069 2.81683 R13 2.12798 0.00000 0.00000 0.00007 0.00007 2.12804 R14 2.12137 -0.00001 0.00000 -0.00031 -0.00031 2.12106 R15 4.08795 -0.00090 0.00000 -0.00041 -0.00041 4.08754 R16 2.08318 0.00006 0.00000 -0.00003 -0.00003 2.08315 R17 2.66124 0.00138 0.00000 0.00082 0.00082 2.66206 R18 2.81318 0.00012 0.00000 0.00108 0.00107 2.81426 R19 2.06458 0.00036 0.00000 0.00093 0.00093 2.06551 R20 2.81536 0.00003 0.00000 -0.00117 -0.00117 2.81418 R21 2.06623 -0.00014 0.00000 -0.00097 -0.00097 2.06526 R22 2.66234 0.00005 0.00000 0.00019 0.00019 2.66254 R23 2.30657 -0.00001 0.00000 -0.00004 -0.00004 2.30653 R24 2.66295 0.00011 0.00000 -0.00035 -0.00035 2.66260 R25 2.30660 -0.00005 0.00000 -0.00007 -0.00007 2.30653 A1 2.06294 0.00013 0.00000 0.00036 0.00035 2.06329 A2 2.10131 -0.00012 0.00000 -0.00122 -0.00122 2.10009 A3 2.10592 0.00000 0.00000 0.00140 0.00140 2.10732 A4 2.06143 0.00016 0.00000 0.00184 0.00184 2.06327 A5 2.10198 -0.00016 0.00000 -0.00179 -0.00179 2.10018 A6 2.10660 0.00000 0.00000 0.00067 0.00067 2.10727 A7 2.09119 -0.00009 0.00000 0.00171 0.00169 2.09288 A8 1.69036 -0.00004 0.00000 -0.00161 -0.00161 1.68875 A9 2.09395 0.00005 0.00000 -0.00017 -0.00018 2.09378 A10 1.66089 0.00009 0.00000 -0.00531 -0.00532 1.65557 A11 2.02836 0.00000 0.00000 0.00067 0.00067 2.02903 A12 1.71009 0.00004 0.00000 0.00134 0.00135 1.71143 A13 1.98283 -0.00015 0.00000 -0.00111 -0.00113 1.98170 A14 1.87441 0.00001 0.00000 0.00087 0.00087 1.87528 A15 1.92207 0.00000 0.00000 -0.00060 -0.00060 1.92148 A16 1.90218 0.00012 0.00000 0.00174 0.00175 1.90393 A17 1.92014 0.00003 0.00000 -0.00141 -0.00141 1.91872 A18 1.85733 0.00000 0.00000 0.00074 0.00074 1.85807 A19 1.98000 0.00014 0.00000 0.00221 0.00219 1.98219 A20 1.90565 -0.00014 0.00000 -0.00208 -0.00208 1.90357 A21 1.91883 0.00004 0.00000 0.00001 0.00002 1.91885 A22 1.87680 0.00002 0.00000 -0.00130 -0.00129 1.87551 A23 1.92160 -0.00012 0.00000 -0.00031 -0.00031 1.92129 A24 1.85634 0.00005 0.00000 0.00138 0.00137 1.85771 A25 2.09614 -0.00028 0.00000 -0.00313 -0.00314 2.09300 A26 1.68834 0.00009 0.00000 0.00061 0.00062 1.68896 A27 2.09247 0.00009 0.00000 0.00148 0.00148 2.09395 A28 1.65162 0.00004 0.00000 0.00336 0.00335 1.65497 A29 2.02789 0.00017 0.00000 0.00122 0.00123 2.02912 A30 1.71375 -0.00006 0.00000 -0.00292 -0.00292 1.71083 A31 1.87626 -0.00005 0.00000 0.00086 0.00085 1.87711 A32 1.74776 0.00005 0.00000 -0.00238 -0.00238 1.74538 A33 1.54899 0.00003 0.00000 -0.00285 -0.00284 1.54615 A34 1.86859 -0.00021 0.00000 -0.00128 -0.00128 1.86731 A35 2.20014 0.00012 0.00000 0.00232 0.00231 2.20245 A36 2.10216 0.00008 0.00000 0.00125 0.00124 2.10340 A37 1.87902 -0.00003 0.00000 -0.00123 -0.00123 1.87778 A38 1.74766 0.00008 0.00000 -0.00250 -0.00250 1.74517 A39 1.55176 -0.00001 0.00000 -0.00519 -0.00519 1.54657 A40 1.86643 -0.00010 0.00000 0.00112 0.00111 1.86754 A41 2.20205 -0.00003 0.00000 -0.00035 -0.00038 2.20167 A42 2.09949 0.00012 0.00000 0.00402 0.00400 2.10349 A43 1.90307 0.00000 0.00000 -0.00037 -0.00037 1.90271 A44 2.35157 0.00000 0.00000 0.00046 0.00046 2.35202 A45 2.02852 0.00000 0.00000 -0.00010 -0.00011 2.02841 A46 1.88408 0.00030 0.00000 0.00031 0.00030 1.88439 A47 1.90253 0.00001 0.00000 0.00027 0.00027 1.90280 A48 2.35243 0.00000 0.00000 -0.00041 -0.00041 2.35202 A49 2.02817 -0.00001 0.00000 0.00016 0.00016 2.02833 D1 -0.00113 -0.00003 0.00000 0.00067 0.00067 -0.00046 D2 2.96798 0.00004 0.00000 0.00541 0.00542 2.97339 D3 -2.97122 -0.00010 0.00000 -0.00299 -0.00299 -2.97421 D4 -0.00211 -0.00002 0.00000 0.00176 0.00176 -0.00035 D5 0.58751 0.00003 0.00000 0.00031 0.00030 0.58781 D6 -1.14642 -0.00001 0.00000 -0.00333 -0.00333 -1.14976 D7 -2.95273 -0.00001 0.00000 -0.00064 -0.00065 -2.95337 D8 -2.72606 0.00008 0.00000 0.00371 0.00370 -2.72235 D9 1.82319 0.00005 0.00000 0.00006 0.00007 1.82326 D10 0.01689 0.00004 0.00000 0.00276 0.00276 0.01965 D11 -0.59197 -0.00012 0.00000 0.00377 0.00378 -0.58819 D12 1.15300 -0.00006 0.00000 -0.00306 -0.00305 1.14994 D13 2.95661 -0.00002 0.00000 -0.00251 -0.00250 2.95411 D14 2.72258 -0.00017 0.00000 -0.00074 -0.00073 2.72185 D15 -1.81564 -0.00011 0.00000 -0.00757 -0.00757 -1.82321 D16 -0.01202 -0.00008 0.00000 -0.00702 -0.00702 -0.01904 D17 0.57519 0.00002 0.00000 -0.01148 -0.01147 0.56372 D18 -1.52964 -0.00004 0.00000 -0.01358 -0.01357 -1.54322 D19 2.73796 -0.00005 0.00000 -0.01462 -0.01462 2.72334 D20 -1.18657 0.00004 0.00000 -0.00675 -0.00673 -1.19330 D21 2.99178 -0.00003 0.00000 -0.00884 -0.00883 2.98294 D22 0.97620 -0.00003 0.00000 -0.00988 -0.00988 0.96632 D23 -2.95859 -0.00005 0.00000 -0.00562 -0.00562 -2.96421 D24 1.21975 -0.00012 0.00000 -0.00772 -0.00772 1.21204 D25 -0.79582 -0.00012 0.00000 -0.00876 -0.00876 -0.80459 D26 -1.00680 0.00012 0.00000 0.00324 0.00323 -1.00357 D27 0.94031 0.00003 0.00000 0.00304 0.00303 0.94334 D28 3.04523 0.00016 0.00000 0.00591 0.00591 3.05114 D29 1.10347 0.00004 0.00000 0.00367 0.00367 1.10714 D30 3.05059 -0.00005 0.00000 0.00347 0.00346 3.05405 D31 -1.12768 0.00008 0.00000 0.00634 0.00634 -1.12134 D32 -3.13029 0.00006 0.00000 0.00350 0.00350 -3.12679 D33 -1.18317 -0.00002 0.00000 0.00330 0.00330 -1.17988 D34 0.92175 0.00011 0.00000 0.00617 0.00617 0.92792 D35 -0.01437 0.00001 0.00000 0.01261 0.01261 -0.00176 D36 -2.10712 0.00000 0.00000 0.01428 0.01428 -2.09284 D37 2.14576 -0.00001 0.00000 0.01381 0.01381 2.15957 D38 2.07475 0.00001 0.00000 0.01421 0.01421 2.08897 D39 -0.01799 -0.00001 0.00000 0.01588 0.01588 -0.00212 D40 -2.04830 -0.00001 0.00000 0.01541 0.01541 -2.03289 D41 -2.17819 0.00010 0.00000 0.01530 0.01531 -2.16288 D42 2.01225 0.00008 0.00000 0.01697 0.01698 2.02922 D43 -0.01806 0.00008 0.00000 0.01651 0.01651 -0.00155 D44 -0.55338 -0.00001 0.00000 -0.00769 -0.00769 -0.56107 D45 1.20140 0.00007 0.00000 -0.00554 -0.00555 1.19585 D46 2.97266 0.00004 0.00000 -0.00688 -0.00688 2.96577 D47 1.55571 -0.00008 0.00000 -0.00982 -0.00982 1.54588 D48 -2.97270 0.00000 0.00000 -0.00768 -0.00768 -2.98038 D49 -1.20145 -0.00003 0.00000 -0.00901 -0.00901 -1.21046 D50 -2.71200 -0.00007 0.00000 -0.00908 -0.00907 -2.72107 D51 -0.95722 0.00000 0.00000 -0.00693 -0.00693 -0.96415 D52 0.81403 -0.00002 0.00000 -0.00827 -0.00826 0.80577 D53 1.00291 -0.00021 0.00000 0.00139 0.00139 1.00430 D54 -0.94573 0.00002 0.00000 0.00349 0.00349 -0.94224 D55 -3.05284 -0.00008 0.00000 0.00297 0.00297 -3.04988 D56 -1.11031 0.00006 0.00000 0.00385 0.00386 -1.10645 D57 -3.05895 0.00028 0.00000 0.00596 0.00596 -3.05299 D58 1.11712 0.00019 0.00000 0.00543 0.00543 1.12255 D59 3.12520 -0.00011 0.00000 0.00240 0.00241 3.12761 D60 1.17656 0.00011 0.00000 0.00451 0.00451 1.18107 D61 -0.93055 0.00002 0.00000 0.00398 0.00398 -0.92657 D62 0.00152 0.00007 0.00000 -0.00195 -0.00195 -0.00043 D63 -1.86348 0.00003 0.00000 0.00091 0.00090 -1.86258 D64 1.78184 0.00003 0.00000 -0.01003 -0.01002 1.77182 D65 1.86640 0.00002 0.00000 -0.00482 -0.00482 1.86158 D66 0.00139 -0.00002 0.00000 -0.00196 -0.00196 -0.00057 D67 -2.63646 -0.00003 0.00000 -0.01289 -0.01289 -2.64935 D68 -1.77198 0.00002 0.00000 0.00003 0.00003 -1.77195 D69 2.64621 -0.00002 0.00000 0.00289 0.00289 2.64909 D70 0.00835 -0.00003 0.00000 -0.00805 -0.00804 0.00031 D71 1.94617 -0.00006 0.00000 0.00318 0.00318 1.94935 D72 -1.20776 -0.00001 0.00000 0.00537 0.00537 -1.20239 D73 -0.00843 0.00004 0.00000 0.00360 0.00360 -0.00483 D74 3.12082 0.00009 0.00000 0.00580 0.00580 3.12662 D75 -2.68672 0.00002 0.00000 -0.00134 -0.00134 -2.68805 D76 0.44253 0.00007 0.00000 0.00086 0.00086 0.44339 D77 -1.95082 0.00002 0.00000 0.00170 0.00170 -1.94911 D78 1.19899 0.00006 0.00000 0.00416 0.00416 1.20315 D79 0.00608 -0.00001 0.00000 -0.00029 -0.00029 0.00579 D80 -3.12730 0.00003 0.00000 0.00217 0.00216 -3.12514 D81 2.67946 -0.00005 0.00000 0.00842 0.00844 2.68790 D82 -0.45392 -0.00001 0.00000 0.01088 0.01090 -0.44302 D83 -0.01137 0.00003 0.00000 0.00255 0.00256 -0.00881 D84 3.12372 0.00000 0.00000 0.00061 0.00062 3.12434 D85 0.01223 -0.00004 0.00000 -0.00377 -0.00378 0.00846 D86 -3.11960 -0.00008 0.00000 -0.00551 -0.00551 -3.12511 Item Value Threshold Converged? Maximum Force 0.001385 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.021942 0.001800 NO RMS Displacement 0.005006 0.001200 NO Predicted change in Energy=-6.876080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536098 -1.033528 0.697440 2 6 0 1.534999 -1.032465 -0.699862 3 6 0 0.375212 -1.435521 -1.357899 4 6 0 -0.487189 -2.495412 -0.762337 5 6 0 -0.487023 -2.495291 0.760801 6 6 0 0.377205 -1.437031 1.356698 7 6 0 -0.871247 0.205099 0.705942 8 6 0 -0.872512 0.205419 -0.702761 9 6 0 -0.034861 1.356949 -1.138700 10 8 0 0.459956 2.022041 0.000579 11 6 0 -0.032083 1.356067 1.140587 12 8 0 0.287190 1.825245 -2.218865 13 8 0 0.293349 1.823123 2.220276 14 1 0 2.369167 -0.576509 1.252859 15 1 0 2.366990 -0.574333 -1.255987 16 1 0 0.276608 -1.280240 -2.444812 17 1 0 -0.104553 -3.488449 -1.130549 18 1 0 -1.537833 -2.397761 -1.144907 19 1 0 -0.106359 -3.489209 1.128702 20 1 0 -1.537411 -2.395955 1.143726 21 1 0 0.279951 -1.282800 2.443872 22 1 0 -1.665302 -0.178056 1.351974 23 1 0 -1.668202 -0.177371 -1.346778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397303 0.000000 3 C 2.394509 1.393044 0.000000 4 C 2.891668 2.496670 1.490569 0.000000 5 C 2.496755 2.891707 2.521002 1.523138 0.000000 6 C 1.393007 2.394494 2.714598 2.521440 1.490604 7 C 2.707319 3.049241 2.916287 3.097758 2.728140 8 C 3.049090 2.707116 2.163032 2.728829 3.095876 9 C 3.399073 2.892462 2.830918 3.897041 4.318832 10 O 3.313637 3.313056 3.715828 4.678301 4.677713 11 C 2.892357 3.398247 3.768459 4.319969 3.896687 12 O 4.270502 3.468559 3.373664 4.624847 5.305172 13 O 3.467550 4.268874 4.840330 5.306125 4.624689 14 H 1.100619 2.171832 3.395558 3.987728 3.475870 15 H 2.171893 1.100622 2.172374 3.475711 3.987845 16 H 3.394249 2.165592 1.102368 2.211504 3.512184 17 H 3.472739 2.984205 2.120466 1.126106 2.170219 18 H 3.834635 3.391813 2.151979 1.122385 2.178402 19 H 2.985636 3.474664 3.260786 2.169952 1.126112 20 H 3.391436 3.833748 3.292216 2.178517 1.122414 21 H 2.165656 3.394242 3.806029 3.512650 2.211586 22 H 3.377752 3.896405 3.617779 3.350881 2.665972 23 H 3.896071 3.377897 2.399710 2.666398 3.348108 6 7 8 9 10 6 C 0.000000 7 C 2.163033 0.000000 8 C 2.915614 1.408703 0.000000 9 C 3.768705 2.330022 1.489203 0.000000 10 O 3.716327 2.360279 2.360143 1.408953 0.000000 11 C 2.831186 1.489241 2.329859 2.279289 1.408986 12 O 4.840992 3.538551 2.503461 1.220563 2.234839 13 O 3.373633 2.503496 3.538409 3.407016 2.234811 14 H 2.172370 3.377916 3.865792 3.903481 3.459155 15 H 3.395529 3.865599 3.377639 3.084232 3.457873 16 H 3.806072 3.667568 2.561718 2.959342 4.113224 17 H 3.259878 4.195571 3.797029 4.845906 5.653638 18 H 3.293691 3.262646 2.722993 4.044355 4.983768 19 H 2.120672 3.796274 4.194225 5.350838 5.653959 20 H 2.151894 2.720462 3.258643 4.642350 4.981461 21 H 1.102358 2.561153 3.666642 4.461189 4.113886 22 H 2.399349 1.093018 2.235510 3.349334 3.344162 23 H 3.616520 2.234967 1.092890 2.250608 3.343926 11 12 13 14 15 11 C 0.000000 12 O 3.407049 0.000000 13 O 1.220563 4.439146 0.000000 14 H 3.084389 4.707007 3.317099 0.000000 15 H 3.901994 3.318233 4.704486 2.508848 0.000000 16 H 4.460996 3.113712 5.603051 4.306601 2.506253 17 H 5.350948 5.438129 6.292786 4.503257 3.823131 18 H 4.645642 4.724180 5.700311 4.932635 4.311017 19 H 4.845860 6.293211 5.438030 3.824587 4.505630 20 H 4.042733 5.696905 4.723480 4.310876 4.931661 21 H 2.959651 5.603670 3.113990 2.506428 4.306578 22 H 2.250694 4.536114 2.931719 4.055309 4.818493 23 H 3.348925 2.931649 4.535805 4.818483 4.055687 16 17 18 19 20 16 H 0.000000 17 H 2.597838 0.000000 18 H 2.496158 1.801138 0.000000 19 H 4.218555 2.259251 2.899943 0.000000 20 H 4.172899 2.901543 2.288633 1.800927 0.000000 21 H 4.888686 4.217726 4.174543 2.597527 2.496457 22 H 4.404703 4.422393 3.343315 3.666591 2.231323 23 H 2.490841 3.668105 2.233356 4.419912 3.337938 21 22 23 21 H 0.000000 22 H 2.489319 0.000000 23 H 4.402988 2.698753 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846502 -0.699476 1.435743 2 6 0 0.846134 0.697827 1.436338 3 6 0 1.303380 1.357074 0.297526 4 6 0 2.402232 0.762020 -0.515021 5 6 0 2.401404 -0.761117 -0.516759 6 6 0 1.303548 -1.357524 0.296204 7 6 0 -0.277998 -0.704391 -1.026990 8 6 0 -0.277611 0.704312 -1.026513 9 6 0 -1.466916 1.139822 -0.243180 10 8 0 -2.154980 0.000282 0.218518 11 6 0 -1.467211 -1.139468 -0.243205 12 8 0 -1.949288 2.219833 0.057927 13 8 0 -1.949495 -2.219312 0.058644 14 1 0 0.350705 -1.255677 2.245797 15 1 0 0.349786 1.253171 2.246647 16 1 0 1.153387 2.444187 0.193111 17 1 0 3.376424 1.129249 -0.085828 18 1 0 2.354081 1.145925 -1.568608 19 1 0 3.376229 -1.129997 -0.090413 20 1 0 2.351206 -1.142705 -1.571124 21 1 0 1.153543 -2.444498 0.190476 22 1 0 0.141637 -1.349650 -1.803029 23 1 0 0.142328 1.349104 -1.802595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576351 0.8580028 0.6509170 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6045814230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001057 -0.000165 -0.000237 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515043807637E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042150 -0.000044142 0.000036259 2 6 -0.000072322 -0.000075096 -0.000042422 3 6 0.000115427 -0.000081250 -0.000011097 4 6 0.000029795 0.000149102 0.000154890 5 6 0.000013037 0.000012816 -0.000075263 6 6 0.000054933 -0.000099567 -0.000050696 7 6 0.000062058 0.000020995 -0.000354701 8 6 -0.000054030 0.000004550 0.000388420 9 6 -0.000055201 0.000005385 0.000046598 10 8 0.000019403 -0.000028076 0.000013488 11 6 -0.000036062 -0.000000046 -0.000027307 12 8 0.000017104 -0.000005322 -0.000010820 13 8 -0.000004307 0.000008044 0.000012820 14 1 -0.000023693 0.000047100 0.000005244 15 1 -0.000021595 0.000043095 0.000005037 16 1 -0.000030213 0.000030781 0.000011097 17 1 -0.000021516 0.000000127 0.000011011 18 1 -0.000002879 -0.000004279 -0.000020407 19 1 0.000005703 0.000009067 0.000009887 20 1 -0.000004305 0.000000306 0.000000856 21 1 -0.000004780 -0.000005968 -0.000002865 22 1 0.000048064 0.000034813 -0.000090928 23 1 0.000007531 -0.000022439 -0.000009102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388420 RMS 0.000078066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345973 RMS 0.000037581 Search for a saddle point. Step number 20 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 7 8 10 11 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06378 0.00109 0.00460 0.00842 0.00899 Eigenvalues --- 0.01128 0.01168 0.01320 0.01705 0.01856 Eigenvalues --- 0.02168 0.02247 0.02576 0.02629 0.02695 Eigenvalues --- 0.03293 0.03453 0.03866 0.03912 0.04171 Eigenvalues --- 0.04285 0.04551 0.04866 0.05052 0.07078 Eigenvalues --- 0.07314 0.08268 0.08781 0.08826 0.09309 Eigenvalues --- 0.09686 0.10466 0.11099 0.13459 0.14373 Eigenvalues --- 0.14774 0.15796 0.16924 0.18043 0.23617 Eigenvalues --- 0.26297 0.32515 0.33325 0.34371 0.35188 Eigenvalues --- 0.35635 0.36494 0.37170 0.37294 0.37613 Eigenvalues --- 0.37682 0.38490 0.39393 0.42734 0.43658 Eigenvalues --- 0.44630 0.52561 0.53326 0.53565 0.62326 Eigenvalues --- 0.72811 1.17705 1.18478 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 -0.51857 -0.50590 0.17071 -0.16594 0.15963 D11 D69 D17 D5 R2 1 -0.14711 -0.14696 0.14616 0.14168 0.12971 RFO step: Lambda0=3.455384537D-07 Lambda=-1.23318380D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147277 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64052 0.00000 0.00000 -0.00019 -0.00019 2.64033 R2 2.63240 -0.00008 0.00000 0.00019 0.00019 2.63259 R3 2.07987 0.00000 0.00000 0.00002 0.00002 2.07988 R4 2.63247 -0.00010 0.00000 0.00013 0.00013 2.63260 R5 2.07987 0.00000 0.00000 0.00000 0.00000 2.07987 R6 2.81677 -0.00007 0.00000 -0.00001 -0.00001 2.81676 R7 4.08754 -0.00001 0.00000 -0.00195 -0.00195 4.08558 R8 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R9 2.87831 -0.00013 0.00000 -0.00053 -0.00053 2.87779 R10 2.12803 -0.00001 0.00000 0.00002 0.00002 2.12805 R11 2.12100 0.00001 0.00000 0.00010 0.00010 2.12110 R12 2.81683 -0.00008 0.00000 -0.00015 -0.00015 2.81669 R13 2.12804 0.00000 0.00000 0.00001 0.00001 2.12806 R14 2.12106 0.00000 0.00000 0.00002 0.00002 2.12107 R15 4.08754 0.00004 0.00000 -0.00115 -0.00115 4.08639 R16 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R17 2.66206 -0.00035 0.00000 -0.00042 -0.00042 2.66164 R18 2.81426 -0.00002 0.00000 -0.00009 -0.00009 2.81417 R19 2.06551 -0.00010 0.00000 -0.00024 -0.00024 2.06526 R20 2.81418 -0.00001 0.00000 0.00010 0.00010 2.81429 R21 2.06526 0.00001 0.00000 0.00012 0.00012 2.06538 R22 2.66254 -0.00004 0.00000 0.00001 0.00001 2.66255 R23 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R24 2.66260 -0.00006 0.00000 -0.00001 -0.00001 2.66259 R25 2.30653 0.00001 0.00000 0.00002 0.00002 2.30655 A1 2.06329 -0.00002 0.00000 -0.00014 -0.00014 2.06316 A2 2.10009 0.00002 0.00000 0.00017 0.00017 2.10026 A3 2.10732 0.00000 0.00000 -0.00019 -0.00019 2.10713 A4 2.06327 -0.00002 0.00000 -0.00016 -0.00016 2.06311 A5 2.10018 0.00001 0.00000 0.00009 0.00009 2.10027 A6 2.10727 0.00000 0.00000 -0.00012 -0.00012 2.10715 A7 2.09288 0.00001 0.00000 0.00020 0.00020 2.09308 A8 1.68875 0.00000 0.00000 0.00004 0.00004 1.68879 A9 2.09378 0.00000 0.00000 0.00009 0.00009 2.09387 A10 1.65557 -0.00003 0.00000 -0.00015 -0.00015 1.65542 A11 2.02903 0.00000 0.00000 -0.00007 -0.00007 2.02895 A12 1.71143 0.00000 0.00000 -0.00045 -0.00045 1.71099 A13 1.98170 0.00004 0.00000 0.00040 0.00040 1.98209 A14 1.87528 0.00000 0.00000 0.00022 0.00022 1.87550 A15 1.92148 -0.00002 0.00000 -0.00024 -0.00024 1.92124 A16 1.90393 -0.00002 0.00000 -0.00030 -0.00030 1.90363 A17 1.91872 0.00000 0.00000 0.00030 0.00030 1.91902 A18 1.85807 0.00000 0.00000 -0.00043 -0.00043 1.85764 A19 1.98219 -0.00002 0.00000 -0.00045 -0.00045 1.98174 A20 1.90357 0.00002 0.00000 0.00036 0.00036 1.90393 A21 1.91885 0.00000 0.00000 0.00011 0.00011 1.91895 A22 1.87551 0.00000 0.00000 -0.00011 -0.00011 1.87541 A23 1.92129 0.00000 0.00000 0.00007 0.00007 1.92136 A24 1.85771 0.00000 0.00000 0.00005 0.00005 1.85776 A25 2.09300 0.00004 0.00000 -0.00001 -0.00001 2.09299 A26 1.68896 -0.00003 0.00000 -0.00015 -0.00015 1.68880 A27 2.09395 0.00000 0.00000 -0.00014 -0.00014 2.09380 A28 1.65497 -0.00001 0.00000 0.00044 0.00044 1.65541 A29 2.02912 -0.00002 0.00000 -0.00003 -0.00003 2.02908 A30 1.71083 0.00002 0.00000 0.00021 0.00021 1.71104 A31 1.87711 0.00003 0.00000 0.00063 0.00062 1.87773 A32 1.74538 -0.00001 0.00000 -0.00008 -0.00008 1.74530 A33 1.54615 0.00000 0.00000 0.00094 0.00094 1.54709 A34 1.86731 0.00005 0.00000 0.00025 0.00025 1.86756 A35 2.20245 -0.00004 0.00000 -0.00084 -0.00084 2.20161 A36 2.10340 -0.00001 0.00000 -0.00021 -0.00021 2.10319 A37 1.87778 0.00002 0.00000 -0.00046 -0.00046 1.87732 A38 1.74517 -0.00003 0.00000 0.00113 0.00113 1.74630 A39 1.54657 -0.00001 0.00000 0.00049 0.00049 1.54706 A40 1.86754 0.00002 0.00000 -0.00014 -0.00014 1.86740 A41 2.20167 -0.00001 0.00000 0.00020 0.00020 2.20187 A42 2.10349 -0.00001 0.00000 -0.00063 -0.00063 2.10286 A43 1.90271 0.00001 0.00000 0.00005 0.00005 1.90276 A44 2.35202 0.00000 0.00000 -0.00002 -0.00002 2.35200 A45 2.02841 -0.00001 0.00000 -0.00002 -0.00002 2.02839 A46 1.88439 -0.00007 0.00000 -0.00007 -0.00007 1.88432 A47 1.90280 0.00000 0.00000 -0.00010 -0.00010 1.90270 A48 2.35202 0.00000 0.00000 0.00003 0.00003 2.35205 A49 2.02833 0.00000 0.00000 0.00007 0.00007 2.02840 D1 -0.00046 0.00001 0.00000 0.00080 0.00080 0.00034 D2 2.97339 -0.00002 0.00000 -0.00048 -0.00048 2.97291 D3 -2.97421 0.00003 0.00000 0.00184 0.00184 -2.97237 D4 -0.00035 0.00001 0.00000 0.00055 0.00055 0.00020 D5 0.58781 -0.00001 0.00000 0.00048 0.00048 0.58829 D6 -1.14976 0.00001 0.00000 0.00005 0.00005 -1.14970 D7 -2.95337 0.00001 0.00000 -0.00007 -0.00007 -2.95344 D8 -2.72235 -0.00003 0.00000 -0.00052 -0.00052 -2.72288 D9 1.82326 -0.00001 0.00000 -0.00095 -0.00095 1.82231 D10 0.01965 -0.00001 0.00000 -0.00107 -0.00107 0.01858 D11 -0.58819 0.00003 0.00000 0.00015 0.00015 -0.58803 D12 1.14994 -0.00001 0.00000 0.00004 0.00004 1.14998 D13 2.95411 -0.00002 0.00000 -0.00044 -0.00044 2.95367 D14 2.72185 0.00005 0.00000 0.00143 0.00143 2.72328 D15 -1.82321 0.00002 0.00000 0.00132 0.00132 -1.82189 D16 -0.01904 0.00001 0.00000 0.00083 0.00083 -0.01821 D17 0.56372 -0.00002 0.00000 -0.00208 -0.00208 0.56164 D18 -1.54322 -0.00002 0.00000 -0.00210 -0.00210 -1.54532 D19 2.72334 -0.00001 0.00000 -0.00158 -0.00158 2.72176 D20 -1.19330 0.00000 0.00000 -0.00207 -0.00207 -1.19537 D21 2.98294 0.00000 0.00000 -0.00209 -0.00209 2.98085 D22 0.96632 0.00001 0.00000 -0.00157 -0.00157 0.96475 D23 -2.96421 0.00002 0.00000 -0.00147 -0.00147 -2.96568 D24 1.21204 0.00002 0.00000 -0.00149 -0.00149 1.21055 D25 -0.80459 0.00003 0.00000 -0.00097 -0.00097 -0.80556 D26 -1.00357 0.00000 0.00000 -0.00147 -0.00147 -1.00504 D27 0.94334 0.00001 0.00000 -0.00130 -0.00130 0.94204 D28 3.05114 0.00000 0.00000 -0.00177 -0.00176 3.04937 D29 1.10714 0.00000 0.00000 -0.00129 -0.00129 1.10585 D30 3.05405 0.00001 0.00000 -0.00112 -0.00112 3.05293 D31 -1.12134 0.00000 0.00000 -0.00158 -0.00158 -1.12292 D32 -3.12679 -0.00001 0.00000 -0.00147 -0.00147 -3.12826 D33 -1.17988 0.00001 0.00000 -0.00130 -0.00130 -1.18118 D34 0.92792 0.00000 0.00000 -0.00177 -0.00177 0.92615 D35 -0.00176 0.00001 0.00000 0.00302 0.00302 0.00126 D36 -2.09284 0.00000 0.00000 0.00320 0.00320 -2.08965 D37 2.15957 -0.00001 0.00000 0.00287 0.00287 2.16245 D38 2.08897 0.00002 0.00000 0.00335 0.00335 2.09231 D39 -0.00212 0.00002 0.00000 0.00352 0.00352 0.00140 D40 -2.03289 0.00001 0.00000 0.00320 0.00320 -2.02969 D41 -2.16288 0.00000 0.00000 0.00282 0.00282 -2.16006 D42 2.02922 0.00000 0.00000 0.00299 0.00299 2.03221 D43 -0.00155 -0.00001 0.00000 0.00267 0.00267 0.00112 D44 -0.56107 0.00000 0.00000 -0.00247 -0.00247 -0.56354 D45 1.19585 -0.00003 0.00000 -0.00238 -0.00238 1.19347 D46 2.96577 -0.00002 0.00000 -0.00192 -0.00192 2.96386 D47 1.54588 0.00002 0.00000 -0.00237 -0.00237 1.54351 D48 -2.98038 -0.00002 0.00000 -0.00228 -0.00228 -2.98267 D49 -1.21046 0.00000 0.00000 -0.00182 -0.00182 -1.21228 D50 -2.72107 0.00002 0.00000 -0.00234 -0.00233 -2.72341 D51 -0.96415 -0.00002 0.00000 -0.00225 -0.00225 -0.96640 D52 0.80577 0.00000 0.00000 -0.00178 -0.00178 0.80398 D53 1.00430 0.00003 0.00000 -0.00115 -0.00115 1.00316 D54 -0.94224 -0.00002 0.00000 -0.00159 -0.00159 -0.94383 D55 -3.04988 -0.00001 0.00000 -0.00155 -0.00155 -3.05143 D56 -1.10645 0.00000 0.00000 -0.00119 -0.00119 -1.10764 D57 -3.05299 -0.00005 0.00000 -0.00163 -0.00163 -3.05462 D58 1.12255 -0.00003 0.00000 -0.00159 -0.00159 1.12096 D59 3.12761 0.00003 0.00000 -0.00128 -0.00128 3.12633 D60 1.18107 -0.00003 0.00000 -0.00173 -0.00173 1.17934 D61 -0.92657 -0.00001 0.00000 -0.00169 -0.00169 -0.92826 D62 -0.00043 -0.00002 0.00000 0.00149 0.00149 0.00105 D63 -1.86258 -0.00001 0.00000 0.00046 0.00046 -1.86212 D64 1.77182 -0.00002 0.00000 0.00185 0.00185 1.77367 D65 1.86158 -0.00001 0.00000 0.00176 0.00176 1.86334 D66 -0.00057 0.00001 0.00000 0.00074 0.00074 0.00017 D67 -2.64935 0.00000 0.00000 0.00213 0.00213 -2.64722 D68 -1.77195 -0.00002 0.00000 0.00013 0.00013 -1.77181 D69 2.64909 0.00000 0.00000 -0.00090 -0.00090 2.64820 D70 0.00031 -0.00001 0.00000 0.00050 0.00050 0.00080 D71 1.94935 0.00002 0.00000 -0.00027 -0.00027 1.94908 D72 -1.20239 0.00002 0.00000 -0.00019 -0.00019 -1.20258 D73 -0.00483 -0.00002 0.00000 -0.00100 -0.00100 -0.00583 D74 3.12662 -0.00002 0.00000 -0.00093 -0.00093 3.12569 D75 -2.68805 0.00000 0.00000 0.00075 0.00075 -2.68731 D76 0.44339 0.00000 0.00000 0.00082 0.00082 0.44421 D77 -1.94911 -0.00001 0.00000 -0.00015 -0.00015 -1.94926 D78 1.20315 -0.00002 0.00000 -0.00068 -0.00068 1.20247 D79 0.00579 0.00000 0.00000 -0.00024 -0.00024 0.00554 D80 -3.12514 -0.00001 0.00000 -0.00078 -0.00078 -3.12591 D81 2.68790 0.00001 0.00000 -0.00127 -0.00127 2.68663 D82 -0.44302 0.00000 0.00000 -0.00180 -0.00180 -0.44483 D83 -0.00881 -0.00001 0.00000 -0.00038 -0.00038 -0.00919 D84 3.12434 -0.00001 0.00000 0.00004 0.00004 3.12438 D85 0.00846 0.00002 0.00000 0.00084 0.00084 0.00930 D86 -3.12511 0.00002 0.00000 0.00078 0.00078 -3.12432 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.006282 0.001800 NO RMS Displacement 0.001473 0.001200 NO Predicted change in Energy=-4.438369D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536278 -1.033226 0.696986 2 6 0 1.535010 -1.032993 -0.700216 3 6 0 0.374788 -1.435918 -1.357709 4 6 0 -0.488264 -2.494830 -0.761362 5 6 0 -0.486097 -2.495986 0.761495 6 6 0 0.377420 -1.436754 1.356503 7 6 0 -0.870961 0.204238 0.704758 8 6 0 -0.871388 0.205295 -0.703722 9 6 0 -0.033527 1.357228 -1.138379 10 8 0 0.460227 2.021887 0.001622 11 6 0 -0.033109 1.355551 1.140853 12 8 0 0.289738 1.825827 -2.218058 13 8 0 0.290506 1.822598 2.221101 14 1 0 2.368721 -0.574803 1.252203 15 1 0 2.366528 -0.574555 -1.256797 16 1 0 0.275705 -1.280953 -2.444628 17 1 0 -0.107878 -3.488369 -1.130590 18 1 0 -1.539220 -2.395507 -1.142799 19 1 0 -0.103308 -3.489445 1.128447 20 1 0 -1.536084 -2.398418 1.145998 21 1 0 0.280279 -1.281946 2.443615 22 1 0 -1.666097 -0.178810 1.349304 23 1 0 -1.667121 -0.176097 -1.348623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397203 0.000000 3 C 2.394366 1.393112 0.000000 4 C 2.891683 2.496867 1.490565 0.000000 5 C 2.496763 2.891682 2.521090 1.522859 0.000000 6 C 1.393107 2.394396 2.714213 2.520771 1.490526 7 C 2.706691 3.048507 2.914751 3.095308 2.728103 8 C 3.048405 2.706312 2.161998 2.727780 3.097132 9 C 3.398105 2.892309 2.831341 3.897086 4.319907 10 O 3.312874 3.313613 3.716382 4.677875 4.678046 11 C 2.892447 3.399070 3.768487 4.318683 3.896594 12 O 4.269136 3.468054 3.374376 4.625508 5.306385 13 O 3.468516 4.270514 4.840755 5.304880 4.624254 14 H 1.100627 2.171855 3.395428 3.987896 3.475878 15 H 2.171857 1.100622 2.172362 3.476025 3.987840 16 H 3.394135 2.165712 1.102373 2.211455 3.512247 17 H 3.474335 2.985493 2.120637 1.126118 2.169760 18 H 3.833967 3.391640 2.151843 1.122439 2.178417 19 H 2.984528 3.473075 3.259834 2.169983 1.126118 20 H 3.391868 3.834646 3.293385 2.178358 1.122423 21 H 2.165666 3.394114 3.805615 3.511926 2.211504 22 H 3.377980 3.895799 3.615723 3.347559 2.665937 23 H 3.896273 3.377624 2.399297 2.666666 3.351015 6 7 8 9 10 6 C 0.000000 7 C 2.162424 0.000000 8 C 2.915540 1.408481 0.000000 9 C 3.768242 2.329772 1.489257 0.000000 10 O 3.715475 2.360151 2.360236 1.408960 0.000000 11 C 2.830548 1.489193 2.329862 2.279233 1.408983 12 O 4.840414 3.538308 2.503507 1.220570 2.234834 13 O 3.373196 2.503475 3.538397 3.407004 2.234862 14 H 2.172353 3.376706 3.864260 3.901080 3.456748 15 H 3.395478 3.864654 3.376116 3.083192 3.458195 16 H 3.805682 3.665961 2.560373 2.960052 4.114236 17 H 3.260409 4.193583 3.795828 4.846173 5.653986 18 H 3.292298 3.258636 2.720838 4.043532 4.982054 19 H 2.120531 3.796327 4.194985 5.351038 5.653502 20 H 2.151885 2.722296 3.262301 4.645528 4.983367 21 H 1.102368 2.560805 3.666600 4.460314 4.112302 22 H 2.399674 1.092889 2.234729 3.348621 3.343736 23 H 3.617611 2.234927 1.092953 2.250314 3.343636 11 12 13 14 15 11 C 0.000000 12 O 3.407003 0.000000 13 O 1.220572 4.439160 0.000000 14 H 3.083416 4.704031 3.317420 0.000000 15 H 3.902857 3.316461 4.706590 2.509001 0.000000 16 H 4.461187 3.115062 5.603684 4.306498 2.506289 17 H 5.350570 5.438875 6.292766 4.505564 3.824777 18 H 4.642615 4.724503 5.697028 4.931836 4.310886 19 H 4.845521 6.293305 5.437534 3.823792 4.504005 20 H 4.043667 5.700415 4.723267 4.310958 4.932573 21 H 2.958343 5.602637 3.112525 2.506213 4.306494 22 H 2.250415 4.535408 2.931545 4.055367 4.817722 23 H 3.348645 2.931366 4.535417 4.817809 4.054322 16 17 18 19 20 16 H 0.000000 17 H 2.597406 0.000000 18 H 2.496186 1.800899 0.000000 19 H 4.217577 2.259041 2.901224 0.000000 20 H 4.174195 2.900106 2.288800 1.800971 0.000000 21 H 4.888246 4.218282 4.172884 2.598049 2.495896 22 H 4.402185 4.419400 3.337727 3.667614 2.232688 23 H 2.489278 3.667414 2.232601 4.422631 3.343503 21 22 23 21 H 0.000000 22 H 2.490544 0.000000 23 H 4.404128 2.697928 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846078 -0.697414 1.436540 2 6 0 0.846346 0.699788 1.435717 3 6 0 1.303483 1.357507 0.295896 4 6 0 2.401543 0.761076 -0.516705 5 6 0 2.402114 -0.761782 -0.514980 6 6 0 1.303337 -1.356706 0.297683 7 6 0 -0.277054 -0.704033 -1.026122 8 6 0 -0.277646 0.704448 -1.026141 9 6 0 -1.467492 1.139227 -0.243122 10 8 0 -2.154951 -0.000707 0.218526 11 6 0 -1.466557 -1.140006 -0.243365 12 8 0 -1.950405 2.218960 0.058146 13 8 0 -1.948617 -2.220199 0.057624 14 1 0 0.348918 -1.252737 2.246373 15 1 0 0.349566 1.256263 2.244985 16 1 0 1.153681 2.444508 0.190002 17 1 0 3.376252 1.129858 -0.089992 18 1 0 2.351771 1.142871 -1.571041 19 1 0 3.376399 -1.129180 -0.086109 20 1 0 2.353808 -1.145927 -1.568514 21 1 0 1.152916 -2.443737 0.193031 22 1 0 0.142684 -1.348459 -1.802615 23 1 0 0.140873 1.349469 -1.802889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578277 0.8580561 0.6509425 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6205813748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 0.000037 -0.000130 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047243946E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000406 0.000004654 -0.000033409 2 6 -0.000004347 0.000012226 0.000040176 3 6 -0.000057949 0.000028542 -0.000021738 4 6 0.000004917 -0.000029939 -0.000083024 5 6 0.000008023 0.000050048 0.000044818 6 6 -0.000039444 0.000050058 0.000043227 7 6 0.000029463 -0.000055257 0.000097476 8 6 0.000039800 -0.000032896 -0.000102861 9 6 0.000021246 0.000011607 -0.000002299 10 8 -0.000007780 -0.000005799 0.000003324 11 6 0.000019094 0.000012516 -0.000013498 12 8 -0.000002103 -0.000000416 0.000004284 13 8 -0.000000933 0.000000237 -0.000006319 14 1 0.000003116 -0.000002434 -0.000004788 15 1 0.000005441 -0.000004219 0.000002249 16 1 0.000005618 -0.000002900 -0.000001166 17 1 0.000004588 -0.000000471 -0.000014710 18 1 0.000001072 0.000007762 0.000006673 19 1 -0.000006197 -0.000003143 -0.000004483 20 1 -0.000000446 0.000002174 0.000003064 21 1 -0.000003770 0.000001132 0.000002715 22 1 -0.000018995 -0.000021893 0.000017227 23 1 -0.000000007 -0.000021588 0.000023061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102861 RMS 0.000028675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079246 RMS 0.000014015 Search for a saddle point. Step number 21 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 7 8 10 11 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06419 0.00122 0.00461 0.00838 0.00875 Eigenvalues --- 0.01116 0.01161 0.01307 0.01705 0.01859 Eigenvalues --- 0.02165 0.02255 0.02579 0.02648 0.02691 Eigenvalues --- 0.03300 0.03484 0.03875 0.03914 0.04172 Eigenvalues --- 0.04285 0.04551 0.04866 0.05052 0.07067 Eigenvalues --- 0.07321 0.08274 0.08776 0.08824 0.09306 Eigenvalues --- 0.09687 0.10462 0.11103 0.13466 0.14374 Eigenvalues --- 0.14776 0.15796 0.16925 0.18042 0.23668 Eigenvalues --- 0.26340 0.32519 0.33339 0.34371 0.35198 Eigenvalues --- 0.35635 0.36497 0.37185 0.37320 0.37615 Eigenvalues --- 0.37730 0.38490 0.39512 0.42739 0.43657 Eigenvalues --- 0.44718 0.52560 0.53322 0.53566 0.62322 Eigenvalues --- 0.72892 1.17705 1.18479 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D14 D8 1 -0.51767 -0.50910 0.16766 -0.15771 0.15567 D69 D11 D5 D44 D67 1 -0.15141 -0.14237 0.14096 -0.13758 0.13307 RFO step: Lambda0=9.508832616D-08 Lambda=-1.97537593D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041230 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 0.00000 0.00000 0.00006 0.00006 2.64039 R2 2.63259 0.00002 0.00000 -0.00007 -0.00007 2.63253 R3 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 R4 2.63260 0.00002 0.00000 -0.00007 -0.00007 2.63253 R5 2.07987 0.00000 0.00000 0.00001 0.00001 2.07989 R6 2.81676 -0.00002 0.00000 -0.00004 -0.00004 2.81672 R7 4.08558 -0.00006 0.00000 0.00060 0.00060 4.08618 R8 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R9 2.87779 0.00008 0.00000 0.00022 0.00022 2.87801 R10 2.12805 0.00001 0.00000 -0.00001 -0.00001 2.12804 R11 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R12 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 R14 2.12107 0.00000 0.00000 0.00000 0.00000 2.12108 R15 4.08639 -0.00008 0.00000 -0.00001 -0.00001 4.08638 R16 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R17 2.66164 0.00008 0.00000 0.00001 0.00001 2.66165 R18 2.81417 0.00001 0.00000 0.00005 0.00005 2.81422 R19 2.06526 0.00003 0.00000 0.00007 0.00007 2.06534 R20 2.81429 0.00001 0.00000 -0.00002 -0.00002 2.81427 R21 2.06538 -0.00001 0.00000 -0.00004 -0.00004 2.06534 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66259 0.00000 0.00000 -0.00002 -0.00002 2.66257 R25 2.30655 -0.00001 0.00000 0.00000 0.00000 2.30654 A1 2.06316 0.00001 0.00000 0.00004 0.00004 2.06320 A2 2.10026 -0.00001 0.00000 -0.00008 -0.00008 2.10018 A3 2.10713 0.00000 0.00000 0.00004 0.00004 2.10718 A4 2.06311 0.00002 0.00000 0.00011 0.00011 2.06323 A5 2.10027 -0.00001 0.00000 -0.00011 -0.00011 2.10016 A6 2.10715 0.00000 0.00000 0.00002 0.00002 2.10716 A7 2.09308 0.00000 0.00000 0.00001 0.00001 2.09309 A8 1.68879 -0.00001 0.00000 -0.00019 -0.00019 1.68860 A9 2.09387 0.00001 0.00000 0.00000 0.00000 2.09387 A10 1.65542 0.00000 0.00000 -0.00007 -0.00007 1.65535 A11 2.02895 0.00000 0.00000 0.00005 0.00005 2.02900 A12 1.71099 0.00001 0.00000 0.00011 0.00011 1.71110 A13 1.98209 -0.00002 0.00000 -0.00016 -0.00016 1.98193 A14 1.87550 0.00000 0.00000 -0.00002 -0.00002 1.87548 A15 1.92124 0.00000 0.00000 0.00004 0.00004 1.92128 A16 1.90363 0.00001 0.00000 0.00018 0.00018 1.90381 A17 1.91902 0.00000 0.00000 -0.00012 -0.00012 1.91890 A18 1.85764 0.00000 0.00000 0.00011 0.00011 1.85774 A19 1.98174 0.00002 0.00000 0.00022 0.00022 1.98196 A20 1.90393 -0.00001 0.00000 -0.00019 -0.00019 1.90374 A21 1.91895 0.00000 0.00000 0.00000 0.00000 1.91895 A22 1.87541 0.00000 0.00000 0.00002 0.00002 1.87543 A23 1.92136 -0.00001 0.00000 0.00000 0.00000 1.92136 A24 1.85776 0.00000 0.00000 -0.00007 -0.00007 1.85769 A25 2.09299 -0.00002 0.00000 -0.00001 -0.00001 2.09298 A26 1.68880 0.00000 0.00000 -0.00004 -0.00004 1.68877 A27 2.09380 0.00001 0.00000 0.00009 0.00009 2.09389 A28 1.65541 -0.00001 0.00000 -0.00014 -0.00014 1.65527 A29 2.02908 0.00001 0.00000 -0.00001 -0.00001 2.02907 A30 1.71104 0.00000 0.00000 0.00001 0.00001 1.71104 A31 1.87773 0.00000 0.00000 -0.00016 -0.00016 1.87758 A32 1.74530 0.00000 0.00000 0.00018 0.00018 1.74549 A33 1.54709 0.00000 0.00000 -0.00024 -0.00024 1.54684 A34 1.86756 -0.00002 0.00000 -0.00006 -0.00006 1.86750 A35 2.20161 0.00001 0.00000 0.00016 0.00016 2.20178 A36 2.10319 0.00001 0.00000 0.00003 0.00003 2.10322 A37 1.87732 0.00001 0.00000 0.00020 0.00020 1.87752 A38 1.74630 0.00000 0.00000 -0.00037 -0.00037 1.74593 A39 1.54706 -0.00001 0.00000 -0.00021 -0.00021 1.54685 A40 1.86740 -0.00001 0.00000 0.00006 0.00006 1.86745 A41 2.20187 0.00000 0.00000 -0.00012 -0.00012 2.20175 A42 2.10286 0.00001 0.00000 0.00025 0.00025 2.10311 A43 1.90276 0.00000 0.00000 -0.00002 -0.00002 1.90273 A44 2.35200 0.00000 0.00000 0.00001 0.00001 2.35201 A45 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A46 1.88432 0.00002 0.00000 0.00001 0.00001 1.88432 A47 1.90270 0.00001 0.00000 0.00002 0.00002 1.90272 A48 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A49 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 D1 0.00034 0.00000 0.00000 -0.00027 -0.00027 0.00007 D2 2.97291 0.00000 0.00000 -0.00014 -0.00014 2.97277 D3 -2.97237 -0.00001 0.00000 -0.00030 -0.00030 -2.97267 D4 0.00020 0.00000 0.00000 -0.00017 -0.00017 0.00003 D5 0.58829 -0.00001 0.00000 -0.00027 -0.00027 0.58802 D6 -1.14970 0.00001 0.00000 -0.00008 -0.00008 -1.14979 D7 -2.95344 0.00000 0.00000 -0.00009 -0.00009 -2.95353 D8 -2.72288 -0.00001 0.00000 -0.00026 -0.00026 -2.72313 D9 1.82231 0.00001 0.00000 -0.00007 -0.00007 1.82224 D10 0.01858 0.00000 0.00000 -0.00007 -0.00007 0.01850 D11 -0.58803 0.00000 0.00000 0.00014 0.00014 -0.58789 D12 1.14998 -0.00001 0.00000 -0.00005 -0.00005 1.14994 D13 2.95367 0.00000 0.00000 -0.00003 -0.00003 2.95364 D14 2.72328 0.00000 0.00000 0.00003 0.00003 2.72330 D15 -1.82189 -0.00001 0.00000 -0.00016 -0.00016 -1.82205 D16 -0.01821 0.00000 0.00000 -0.00015 -0.00015 -0.01836 D17 0.56164 0.00000 0.00000 0.00038 0.00038 0.56202 D18 -1.54532 -0.00001 0.00000 0.00027 0.00027 -1.54505 D19 2.72176 -0.00001 0.00000 0.00013 0.00013 2.72189 D20 -1.19537 0.00001 0.00000 0.00064 0.00064 -1.19473 D21 2.98085 0.00000 0.00000 0.00053 0.00053 2.98138 D22 0.96475 0.00000 0.00000 0.00039 0.00039 0.96514 D23 -2.96568 0.00000 0.00000 0.00053 0.00053 -2.96514 D24 1.21055 -0.00001 0.00000 0.00042 0.00042 1.21097 D25 -0.80556 -0.00001 0.00000 0.00029 0.00029 -0.80527 D26 -1.00504 0.00001 0.00000 0.00047 0.00047 -1.00456 D27 0.94204 0.00001 0.00000 0.00045 0.00045 0.94249 D28 3.04937 0.00002 0.00000 0.00064 0.00064 3.05001 D29 1.10585 0.00001 0.00000 0.00044 0.00044 1.10629 D30 3.05293 0.00000 0.00000 0.00041 0.00041 3.05335 D31 -1.12292 0.00001 0.00000 0.00060 0.00060 -1.12232 D32 -3.12826 0.00000 0.00000 0.00049 0.00049 -3.12776 D33 -1.18118 0.00000 0.00000 0.00047 0.00047 -1.18071 D34 0.92615 0.00001 0.00000 0.00066 0.00066 0.92681 D35 0.00126 0.00000 0.00000 -0.00079 -0.00079 0.00047 D36 -2.08965 -0.00001 0.00000 -0.00083 -0.00083 -2.09048 D37 2.16245 0.00000 0.00000 -0.00064 -0.00064 2.16181 D38 2.09231 -0.00001 0.00000 -0.00080 -0.00080 2.09151 D39 0.00140 -0.00001 0.00000 -0.00084 -0.00084 0.00057 D40 -2.02969 0.00000 0.00000 -0.00064 -0.00064 -2.03033 D41 -2.16006 0.00000 0.00000 -0.00064 -0.00064 -2.16070 D42 2.03221 0.00000 0.00000 -0.00067 -0.00067 2.03154 D43 0.00112 0.00001 0.00000 -0.00048 -0.00048 0.00064 D44 -0.56354 0.00001 0.00000 0.00080 0.00080 -0.56273 D45 1.19347 0.00001 0.00000 0.00067 0.00067 1.19414 D46 2.96386 0.00000 0.00000 0.00061 0.00061 2.96446 D47 1.54351 0.00001 0.00000 0.00072 0.00072 1.54423 D48 -2.98267 0.00000 0.00000 0.00059 0.00059 -2.98208 D49 -1.21228 0.00000 0.00000 0.00052 0.00052 -1.21176 D50 -2.72341 0.00000 0.00000 0.00065 0.00065 -2.72276 D51 -0.96640 0.00000 0.00000 0.00052 0.00052 -0.96588 D52 0.80398 0.00000 0.00000 0.00045 0.00045 0.80443 D53 1.00316 -0.00002 0.00000 0.00039 0.00039 1.00354 D54 -0.94383 0.00000 0.00000 0.00043 0.00043 -0.94340 D55 -3.05143 -0.00001 0.00000 0.00044 0.00044 -3.05099 D56 -1.10764 0.00000 0.00000 0.00043 0.00043 -1.10721 D57 -3.05462 0.00002 0.00000 0.00047 0.00047 -3.05415 D58 1.12096 0.00001 0.00000 0.00048 0.00048 1.12144 D59 3.12633 -0.00001 0.00000 0.00047 0.00047 3.12680 D60 1.17934 0.00001 0.00000 0.00051 0.00051 1.17986 D61 -0.92826 0.00000 0.00000 0.00052 0.00052 -0.92774 D62 0.00105 0.00001 0.00000 -0.00047 -0.00047 0.00058 D63 -1.86212 0.00000 0.00000 -0.00017 -0.00017 -1.86229 D64 1.77367 0.00000 0.00000 -0.00064 -0.00064 1.77303 D65 1.86334 0.00000 0.00000 -0.00036 -0.00036 1.86299 D66 0.00017 0.00000 0.00000 -0.00005 -0.00005 0.00012 D67 -2.64722 -0.00001 0.00000 -0.00053 -0.00053 -2.64775 D68 -1.77181 0.00001 0.00000 -0.00010 -0.00010 -1.77191 D69 2.64820 0.00000 0.00000 0.00021 0.00021 2.64840 D70 0.00080 0.00000 0.00000 -0.00027 -0.00027 0.00054 D71 1.94908 0.00000 0.00000 -0.00003 -0.00003 1.94905 D72 -1.20258 0.00000 0.00000 -0.00009 -0.00009 -1.20267 D73 -0.00583 0.00000 0.00000 0.00009 0.00009 -0.00574 D74 3.12569 0.00000 0.00000 0.00003 0.00003 3.12572 D75 -2.68731 0.00000 0.00000 -0.00020 -0.00020 -2.68751 D76 0.44421 0.00000 0.00000 -0.00026 -0.00026 0.44395 D77 -1.94926 -0.00001 0.00000 -0.00009 -0.00009 -1.94936 D78 1.20247 0.00000 0.00000 -0.00008 -0.00008 1.20238 D79 0.00554 0.00000 0.00000 0.00000 0.00000 0.00554 D80 -3.12591 0.00000 0.00000 0.00001 0.00001 -3.12590 D81 2.68663 0.00000 0.00000 0.00032 0.00032 2.68695 D82 -0.44483 0.00000 0.00000 0.00033 0.00033 -0.44450 D83 -0.00919 0.00000 0.00000 0.00006 0.00006 -0.00914 D84 3.12438 0.00000 0.00000 0.00005 0.00005 3.12442 D85 0.00930 0.00000 0.00000 -0.00009 -0.00009 0.00921 D86 -3.12432 0.00000 0.00000 -0.00004 -0.00004 -3.12437 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001655 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-5.122520D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,15) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4906 -DE/DX = 0.0 ! ! R7 R(3,8) 2.162 -DE/DX = -0.0001 ! ! R8 R(3,16) 1.1024 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5229 -DE/DX = 0.0001 ! ! R10 R(4,17) 1.1261 -DE/DX = 0.0 ! ! R11 R(4,18) 1.1224 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R13 R(5,19) 1.1261 -DE/DX = 0.0 ! ! R14 R(5,20) 1.1224 -DE/DX = 0.0 ! ! R15 R(6,7) 2.1624 -DE/DX = -0.0001 ! ! R16 R(6,21) 1.1024 -DE/DX = 0.0 ! ! R17 R(7,8) 1.4085 -DE/DX = 0.0001 ! ! R18 R(7,11) 1.4892 -DE/DX = 0.0 ! ! R19 R(7,22) 1.0929 -DE/DX = 0.0 ! ! R20 R(8,9) 1.4893 -DE/DX = 0.0 ! ! R21 R(8,23) 1.093 -DE/DX = 0.0 ! ! R22 R(9,10) 1.409 -DE/DX = 0.0 ! ! R23 R(9,12) 1.2206 -DE/DX = 0.0 ! ! R24 R(10,11) 1.409 -DE/DX = 0.0 ! ! R25 R(11,13) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2102 -DE/DX = 0.0 ! ! A2 A(2,1,14) 120.3361 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.7297 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2075 -DE/DX = 0.0 ! ! A5 A(1,2,15) 120.3367 -DE/DX = 0.0 ! ! A6 A(3,2,15) 120.7306 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9248 -DE/DX = 0.0 ! ! A8 A(2,3,8) 96.7606 -DE/DX = 0.0 ! ! A9 A(2,3,16) 119.9697 -DE/DX = 0.0 ! ! A10 A(4,3,8) 94.8486 -DE/DX = 0.0 ! ! A11 A(4,3,16) 116.2504 -DE/DX = 0.0 ! ! A12 A(8,3,16) 98.0323 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5654 -DE/DX = 0.0 ! ! A14 A(3,4,17) 107.4584 -DE/DX = 0.0 ! ! A15 A(3,4,18) 110.0789 -DE/DX = 0.0 ! ! A16 A(5,4,17) 109.0702 -DE/DX = 0.0 ! ! A17 A(5,4,18) 109.9517 -DE/DX = 0.0 ! ! A18 A(17,4,18) 106.4347 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5455 -DE/DX = 0.0 ! ! A20 A(4,5,19) 109.0872 -DE/DX = 0.0 ! ! A21 A(4,5,20) 109.948 -DE/DX = 0.0 ! ! A22 A(6,5,19) 107.4529 -DE/DX = 0.0 ! ! A23 A(6,5,20) 110.0858 -DE/DX = 0.0 ! ! A24 A(19,5,20) 106.4419 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9195 -DE/DX = 0.0 ! ! A26 A(1,6,7) 96.7614 -DE/DX = 0.0 ! ! A27 A(1,6,21) 119.9662 -DE/DX = 0.0 ! ! A28 A(5,6,7) 94.848 -DE/DX = 0.0 ! ! A29 A(5,6,21) 116.258 -DE/DX = 0.0 ! ! A30 A(7,6,21) 98.0353 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.5862 -DE/DX = 0.0 ! ! A32 A(6,7,11) 99.9986 -DE/DX = 0.0 ! ! A33 A(6,7,22) 88.6416 -DE/DX = 0.0 ! ! A34 A(8,7,11) 107.0035 -DE/DX = 0.0 ! ! A35 A(8,7,22) 126.1432 -DE/DX = 0.0 ! ! A36 A(11,7,22) 120.5041 -DE/DX = 0.0 ! ! A37 A(3,8,7) 107.5626 -DE/DX = 0.0 ! ! A38 A(3,8,9) 100.0556 -DE/DX = 0.0 ! ! A39 A(3,8,23) 88.6401 -DE/DX = 0.0 ! ! A40 A(7,8,9) 106.994 -DE/DX = 0.0 ! ! A41 A(7,8,23) 126.1578 -DE/DX = 0.0 ! ! A42 A(9,8,23) 120.4847 -DE/DX = 0.0 ! ! A43 A(8,9,10) 109.0199 -DE/DX = 0.0 ! ! A44 A(8,9,12) 134.7597 -DE/DX = 0.0 ! ! A45 A(10,9,12) 116.2182 -DE/DX = 0.0 ! ! A46 A(9,10,11) 107.9633 -DE/DX = 0.0 ! ! A47 A(7,11,10) 109.0164 -DE/DX = 0.0 ! ! A48 A(7,11,13) 134.7626 -DE/DX = 0.0 ! ! A49 A(10,11,13) 116.2188 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0195 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) 170.3351 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -170.3042 -DE/DX = 0.0 ! ! D4 D(14,1,2,15) 0.0114 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.7065 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -65.8732 -DE/DX = 0.0 ! ! D7 D(2,1,6,21) -169.2197 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) -156.0094 -DE/DX = 0.0 ! ! D9 D(14,1,6,7) 104.4109 -DE/DX = 0.0 ! ! D10 D(14,1,6,21) 1.0643 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.6917 -DE/DX = 0.0 ! ! D12 D(1,2,3,8) 65.8893 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 169.2326 -DE/DX = 0.0 ! ! D14 D(15,2,3,4) 156.0323 -DE/DX = 0.0 ! ! D15 D(15,2,3,8) -104.3866 -DE/DX = 0.0 ! ! D16 D(15,2,3,16) -1.0433 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.1798 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -88.5402 -DE/DX = 0.0 ! ! D19 D(2,3,4,18) 155.9455 -DE/DX = 0.0 ! ! D20 D(8,3,4,5) -68.4897 -DE/DX = 0.0 ! ! D21 D(8,3,4,17) 170.7904 -DE/DX = 0.0 ! ! D22 D(8,3,4,18) 55.276 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -169.9208 -DE/DX = 0.0 ! ! D24 D(16,3,4,17) 69.3592 -DE/DX = 0.0 ! ! D25 D(16,3,4,18) -46.1551 -DE/DX = 0.0 ! ! D26 D(2,3,8,7) -57.5844 -DE/DX = 0.0 ! ! D27 D(2,3,8,9) 53.9752 -DE/DX = 0.0 ! ! D28 D(2,3,8,23) 174.7162 -DE/DX = 0.0 ! ! D29 D(4,3,8,7) 63.3607 -DE/DX = 0.0 ! ! D30 D(4,3,8,9) 174.9202 -DE/DX = 0.0 ! ! D31 D(4,3,8,23) -64.3387 -DE/DX = 0.0 ! ! D32 D(16,3,8,7) -179.236 -DE/DX = 0.0 ! ! D33 D(16,3,8,9) -67.6764 -DE/DX = 0.0 ! ! D34 D(16,3,8,23) 53.0647 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0724 -DE/DX = 0.0 ! ! D36 D(3,4,5,19) -119.7279 -DE/DX = 0.0 ! ! D37 D(3,4,5,20) 123.899 -DE/DX = 0.0 ! ! D38 D(17,4,5,6) 119.8807 -DE/DX = 0.0 ! ! D39 D(17,4,5,19) 0.0804 -DE/DX = 0.0 ! ! D40 D(17,4,5,20) -116.2927 -DE/DX = 0.0 ! ! D41 D(18,4,5,6) -123.7625 -DE/DX = 0.0 ! ! D42 D(18,4,5,19) 116.4372 -DE/DX = 0.0 ! ! D43 D(18,4,5,20) 0.0641 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.2883 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) 68.3808 -DE/DX = 0.0 ! ! D46 D(4,5,6,21) 169.8165 -DE/DX = 0.0 ! ! D47 D(19,5,6,1) 88.4368 -DE/DX = 0.0 ! ! D48 D(19,5,6,7) -170.8942 -DE/DX = 0.0 ! ! D49 D(19,5,6,21) -69.4584 -DE/DX = 0.0 ! ! D50 D(20,5,6,1) -156.0399 -DE/DX = 0.0 ! ! D51 D(20,5,6,7) -55.3708 -DE/DX = 0.0 ! ! D52 D(20,5,6,21) 46.0649 -DE/DX = 0.0 ! ! D53 D(1,6,7,8) 57.4766 -DE/DX = 0.0 ! ! D54 D(1,6,7,11) -54.0773 -DE/DX = 0.0 ! ! D55 D(1,6,7,22) -174.834 -DE/DX = 0.0 ! ! D56 D(5,6,7,8) -63.4631 -DE/DX = 0.0 ! ! D57 D(5,6,7,11) -175.017 -DE/DX = 0.0 ! ! D58 D(5,6,7,22) 64.2263 -DE/DX = 0.0 ! ! D59 D(21,6,7,8) 179.1254 -DE/DX = 0.0 ! ! D60 D(21,6,7,11) 67.5714 -DE/DX = 0.0 ! ! D61 D(21,6,7,22) -53.1852 -DE/DX = 0.0 ! ! D62 D(6,7,8,3) 0.0603 -DE/DX = 0.0 ! ! D63 D(6,7,8,9) -106.6918 -DE/DX = 0.0 ! ! D64 D(6,7,8,23) 101.6238 -DE/DX = 0.0 ! ! D65 D(11,7,8,3) 106.7617 -DE/DX = 0.0 ! ! D66 D(11,7,8,9) 0.0097 -DE/DX = 0.0 ! ! D67 D(11,7,8,23) -151.6747 -DE/DX = 0.0 ! ! D68 D(22,7,8,3) -101.5175 -DE/DX = 0.0 ! ! D69 D(22,7,8,9) 151.7305 -DE/DX = 0.0 ! ! D70 D(22,7,8,23) 0.0461 -DE/DX = 0.0 ! ! D71 D(6,7,11,10) 111.674 -DE/DX = 0.0 ! ! D72 D(6,7,11,13) -68.903 -DE/DX = 0.0 ! ! D73 D(8,7,11,10) -0.334 -DE/DX = 0.0 ! ! D74 D(8,7,11,13) 179.089 -DE/DX = 0.0 ! ! D75 D(22,7,11,10) -153.9714 -DE/DX = 0.0 ! ! D76 D(22,7,11,13) 25.4515 -DE/DX = 0.0 ! ! D77 D(3,8,9,10) -111.6846 -DE/DX = 0.0 ! ! D78 D(3,8,9,12) 68.8962 -DE/DX = 0.0 ! ! D79 D(7,8,9,10) 0.3176 -DE/DX = 0.0 ! ! D80 D(7,8,9,12) -179.1016 -DE/DX = 0.0 ! ! D81 D(23,8,9,10) 153.9325 -DE/DX = 0.0 ! ! D82 D(23,8,9,12) -25.4867 -DE/DX = 0.0 ! ! D83 D(8,9,10,11) -0.5268 -DE/DX = 0.0 ! ! D84 D(12,9,10,11) 179.0135 -DE/DX = 0.0 ! ! D85 D(9,10,11,7) 0.5328 -DE/DX = 0.0 ! ! D86 D(9,10,11,13) -179.0105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536278 -1.033226 0.696986 2 6 0 1.535010 -1.032993 -0.700216 3 6 0 0.374788 -1.435918 -1.357709 4 6 0 -0.488264 -2.494830 -0.761362 5 6 0 -0.486097 -2.495986 0.761495 6 6 0 0.377420 -1.436754 1.356503 7 6 0 -0.870961 0.204238 0.704758 8 6 0 -0.871388 0.205295 -0.703722 9 6 0 -0.033527 1.357228 -1.138379 10 8 0 0.460227 2.021887 0.001622 11 6 0 -0.033109 1.355551 1.140853 12 8 0 0.289738 1.825827 -2.218058 13 8 0 0.290506 1.822598 2.221101 14 1 0 2.368721 -0.574803 1.252203 15 1 0 2.366528 -0.574555 -1.256797 16 1 0 0.275705 -1.280953 -2.444628 17 1 0 -0.107878 -3.488369 -1.130590 18 1 0 -1.539220 -2.395507 -1.142799 19 1 0 -0.103308 -3.489445 1.128447 20 1 0 -1.536084 -2.398418 1.145998 21 1 0 0.280279 -1.281946 2.443615 22 1 0 -1.666097 -0.178810 1.349304 23 1 0 -1.667121 -0.176097 -1.348623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397203 0.000000 3 C 2.394366 1.393112 0.000000 4 C 2.891683 2.496867 1.490565 0.000000 5 C 2.496763 2.891682 2.521090 1.522859 0.000000 6 C 1.393107 2.394396 2.714213 2.520771 1.490526 7 C 2.706691 3.048507 2.914751 3.095308 2.728103 8 C 3.048405 2.706312 2.161998 2.727780 3.097132 9 C 3.398105 2.892309 2.831341 3.897086 4.319907 10 O 3.312874 3.313613 3.716382 4.677875 4.678046 11 C 2.892447 3.399070 3.768487 4.318683 3.896594 12 O 4.269136 3.468054 3.374376 4.625508 5.306385 13 O 3.468516 4.270514 4.840755 5.304880 4.624254 14 H 1.100627 2.171855 3.395428 3.987896 3.475878 15 H 2.171857 1.100622 2.172362 3.476025 3.987840 16 H 3.394135 2.165712 1.102373 2.211455 3.512247 17 H 3.474335 2.985493 2.120637 1.126118 2.169760 18 H 3.833967 3.391640 2.151843 1.122439 2.178417 19 H 2.984528 3.473075 3.259834 2.169983 1.126118 20 H 3.391868 3.834646 3.293385 2.178358 1.122423 21 H 2.165666 3.394114 3.805615 3.511926 2.211504 22 H 3.377980 3.895799 3.615723 3.347559 2.665937 23 H 3.896273 3.377624 2.399297 2.666666 3.351015 6 7 8 9 10 6 C 0.000000 7 C 2.162424 0.000000 8 C 2.915540 1.408481 0.000000 9 C 3.768242 2.329772 1.489257 0.000000 10 O 3.715475 2.360151 2.360236 1.408960 0.000000 11 C 2.830548 1.489193 2.329862 2.279233 1.408983 12 O 4.840414 3.538308 2.503507 1.220570 2.234834 13 O 3.373196 2.503475 3.538397 3.407004 2.234862 14 H 2.172353 3.376706 3.864260 3.901080 3.456748 15 H 3.395478 3.864654 3.376116 3.083192 3.458195 16 H 3.805682 3.665961 2.560373 2.960052 4.114236 17 H 3.260409 4.193583 3.795828 4.846173 5.653986 18 H 3.292298 3.258636 2.720838 4.043532 4.982054 19 H 2.120531 3.796327 4.194985 5.351038 5.653502 20 H 2.151885 2.722296 3.262301 4.645528 4.983367 21 H 1.102368 2.560805 3.666600 4.460314 4.112302 22 H 2.399674 1.092889 2.234729 3.348621 3.343736 23 H 3.617611 2.234927 1.092953 2.250314 3.343636 11 12 13 14 15 11 C 0.000000 12 O 3.407003 0.000000 13 O 1.220572 4.439160 0.000000 14 H 3.083416 4.704031 3.317420 0.000000 15 H 3.902857 3.316461 4.706590 2.509001 0.000000 16 H 4.461187 3.115062 5.603684 4.306498 2.506289 17 H 5.350570 5.438875 6.292766 4.505564 3.824777 18 H 4.642615 4.724503 5.697028 4.931836 4.310886 19 H 4.845521 6.293305 5.437534 3.823792 4.504005 20 H 4.043667 5.700415 4.723267 4.310958 4.932573 21 H 2.958343 5.602637 3.112525 2.506213 4.306494 22 H 2.250415 4.535408 2.931545 4.055367 4.817722 23 H 3.348645 2.931366 4.535417 4.817809 4.054322 16 17 18 19 20 16 H 0.000000 17 H 2.597406 0.000000 18 H 2.496186 1.800899 0.000000 19 H 4.217577 2.259041 2.901224 0.000000 20 H 4.174195 2.900106 2.288800 1.800971 0.000000 21 H 4.888246 4.218282 4.172884 2.598049 2.495896 22 H 4.402185 4.419400 3.337727 3.667614 2.232688 23 H 2.489278 3.667414 2.232601 4.422631 3.343503 21 22 23 21 H 0.000000 22 H 2.490544 0.000000 23 H 4.404128 2.697928 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846078 -0.697414 1.436540 2 6 0 0.846346 0.699788 1.435717 3 6 0 1.303483 1.357507 0.295896 4 6 0 2.401543 0.761076 -0.516705 5 6 0 2.402114 -0.761782 -0.514980 6 6 0 1.303337 -1.356706 0.297683 7 6 0 -0.277054 -0.704033 -1.026122 8 6 0 -0.277646 0.704448 -1.026141 9 6 0 -1.467492 1.139227 -0.243122 10 8 0 -2.154951 -0.000707 0.218526 11 6 0 -1.466557 -1.140006 -0.243365 12 8 0 -1.950405 2.218960 0.058146 13 8 0 -1.948617 -2.220199 0.057624 14 1 0 0.348918 -1.252737 2.246373 15 1 0 0.349566 1.256263 2.244985 16 1 0 1.153681 2.444508 0.190002 17 1 0 3.376252 1.129858 -0.089992 18 1 0 2.351771 1.142871 -1.571041 19 1 0 3.376399 -1.129180 -0.086109 20 1 0 2.353808 -1.145927 -1.568514 21 1 0 1.152916 -2.443737 0.193031 22 1 0 0.142684 -1.348459 -1.802615 23 1 0 0.140873 1.349469 -1.802889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578277 0.8580561 0.6509425 ********************************************************************** 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 -- -1.55276 -1.45887 -1.44114 -1.36645 -1.22987 Alpha occ. eigenvalues -- -1.19323 -1.18300 -0.97000 -0.89292 -0.87036 Alpha occ. eigenvalues -- -0.83218 -0.81047 -0.68080 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64367 -0.62921 -0.60028 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55235 -0.54616 -0.54053 -0.52973 -0.52509 Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42333 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09393 0.10660 0.11413 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14166 Alpha virt. eigenvalues -- 0.14322 0.14627 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17500 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150380 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150316 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083346 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140055 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083373 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206985 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206818 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678932 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258674 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678876 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265264 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265289 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847271 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847276 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861308 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900636 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909892 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900612 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909868 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861282 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826766 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826753 Mulliken charges: 1 1 C -0.150380 2 C -0.150316 3 C -0.083346 4 C -0.140055 5 C -0.140027 6 C -0.083373 7 C -0.206985 8 C -0.206818 9 C 0.321068 10 O -0.258674 11 C 0.321124 12 O -0.265264 13 O -0.265289 14 H 0.152729 15 H 0.152724 16 H 0.138692 17 H 0.099364 18 H 0.090108 19 H 0.099388 20 H 0.090132 21 H 0.138718 22 H 0.173234 23 H 0.173247 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002349 2 C 0.002408 3 C 0.055345 4 C 0.049417 5 C 0.049493 6 C 0.055345 7 C -0.033751 8 C -0.033571 9 C 0.321068 10 O -0.258674 11 C 0.321124 12 O -0.265264 13 O -0.265289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8576 Y= 0.0028 Z= -1.9275 Tot= 6.1666 N-N= 4.686205813748D+02 E-N=-8.394446608912D+02 KE=-4.711705940694D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FTS|RAM1|ZDO|C10H10O3|SB4510|04-Dec-2 013|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Endo TS o ptimization and freq. computation||0,1|C,1.5362777018,-1.0332262421,0. 6969857234|C,1.535010439,-1.0329934399,-0.7002164602|C,0.3747884482,-1 .4359181211,-1.3577091595|C,-0.4882639331,-2.4948303715,-0.7613618752| C,-0.4860970285,-2.4959857363,0.7614954357|C,0.3774201194,-1.436753555 9,1.3565028784|C,-0.8709609771,0.204237645,0.7047580367|C,-0.871387663 5,0.2052949802,-0.7037222476|C,-0.0335268763,1.3572275859,-1.138379281 5|O,0.4602272155,2.0218870004,0.0016216066|C,-0.0331090835,1.355551088 7,1.1408527007|O,0.2897376409,1.8258266493,-2.2180580274|O,0.290505523 3,1.8225976209,2.2211008262|H,2.3687214252,-0.5748030923,1.2522031105| H,2.3665283464,-0.5745552071,-1.2567970641|H,0.2757047836,-1.280952692 ,-2.4446283682|H,-0.1078777104,-3.4883686083,-1.1305897279|H,-1.539220 428,-2.3955073585,-1.1427989266|H,-0.1033075701,-3.4894452081,1.128446 761|H,-1.5360841699,-2.3984178143,1.1459975405|H,0.2802791492,-1.28194 64219,2.4436154109|H,-1.6660970461,-0.1788103447,1.3493038096|H,-1.667 120706,-0.1760965563,-1.3486227021||Version=EM64W-G09RevD.01|State=1-A |HF=-0.0515047|RMSD=4.588e-009|RMSF=2.868e-005|Dipole=-0.8656566,-2.26 64413,-0.001575|PG=C01 [X(C10H10O3)]||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 7 minutes 4.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 18:02:30 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" ------------------------------------------ Endo TS optimization and freq. computation ------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5362777018,-1.0332262421,0.6969857234 C,0,1.535010439,-1.0329934399,-0.7002164602 C,0,0.3747884482,-1.4359181211,-1.3577091595 C,0,-0.4882639331,-2.4948303715,-0.7613618752 C,0,-0.4860970285,-2.4959857363,0.7614954357 C,0,0.3774201194,-1.4367535559,1.3565028784 C,0,-0.8709609771,0.204237645,0.7047580367 C,0,-0.8713876635,0.2052949802,-0.7037222476 C,0,-0.0335268763,1.3572275859,-1.1383792815 O,0,0.4602272155,2.0218870004,0.0016216066 C,0,-0.0331090835,1.3555510887,1.1408527007 O,0,0.2897376409,1.8258266493,-2.2180580274 O,0,0.2905055233,1.8225976209,2.2211008262 H,0,2.3687214252,-0.5748030923,1.2522031105 H,0,2.3665283464,-0.5745552071,-1.2567970641 H,0,0.2757047836,-1.280952692,-2.4446283682 H,0,-0.1078777104,-3.4883686083,-1.1305897279 H,0,-1.539220428,-2.3955073585,-1.1427989266 H,0,-0.1033075701,-3.4894452081,1.128446761 H,0,-1.5360841699,-2.3984178143,1.1459975405 H,0,0.2802791492,-1.2819464219,2.4436154109 H,0,-1.6660970461,-0.1788103447,1.3493038096 H,0,-1.667120706,-0.1760965563,-1.3486227021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4906 calculate D2E/DX2 analytically ! ! R7 R(3,8) 2.162 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5229 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.1224 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(5,19) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(5,20) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(6,7) 2.1624 calculate D2E/DX2 analytically ! ! R16 R(6,21) 1.1024 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(7,11) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(7,22) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.4893 calculate D2E/DX2 analytically ! ! R21 R(8,23) 1.093 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.409 calculate D2E/DX2 analytically ! ! R23 R(9,12) 1.2206 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.409 calculate D2E/DX2 analytically ! ! R25 R(11,13) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2102 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 120.3361 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.7297 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2075 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 120.3367 calculate D2E/DX2 analytically ! ! A6 A(3,2,15) 120.7306 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9248 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 96.7606 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 119.9697 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 94.8486 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 116.2504 calculate D2E/DX2 analytically ! ! A12 A(8,3,16) 98.0323 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5654 calculate D2E/DX2 analytically ! ! A14 A(3,4,17) 107.4584 calculate D2E/DX2 analytically ! ! A15 A(3,4,18) 110.0789 calculate D2E/DX2 analytically ! ! A16 A(5,4,17) 109.0702 calculate D2E/DX2 analytically ! ! A17 A(5,4,18) 109.9517 calculate D2E/DX2 analytically ! ! A18 A(17,4,18) 106.4347 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5455 calculate D2E/DX2 analytically ! ! A20 A(4,5,19) 109.0872 calculate D2E/DX2 analytically ! ! A21 A(4,5,20) 109.948 calculate D2E/DX2 analytically ! ! A22 A(6,5,19) 107.4529 calculate D2E/DX2 analytically ! ! A23 A(6,5,20) 110.0858 calculate D2E/DX2 analytically ! ! A24 A(19,5,20) 106.4419 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9195 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 96.7614 calculate D2E/DX2 analytically ! ! A27 A(1,6,21) 119.9662 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 94.848 calculate D2E/DX2 analytically ! ! A29 A(5,6,21) 116.258 calculate D2E/DX2 analytically ! ! A30 A(7,6,21) 98.0353 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.5862 calculate D2E/DX2 analytically ! ! A32 A(6,7,11) 99.9986 calculate D2E/DX2 analytically ! ! A33 A(6,7,22) 88.6416 calculate D2E/DX2 analytically ! ! A34 A(8,7,11) 107.0035 calculate D2E/DX2 analytically ! ! A35 A(8,7,22) 126.1432 calculate D2E/DX2 analytically ! ! A36 A(11,7,22) 120.5041 calculate D2E/DX2 analytically ! ! A37 A(3,8,7) 107.5626 calculate D2E/DX2 analytically ! ! A38 A(3,8,9) 100.0556 calculate D2E/DX2 analytically ! ! A39 A(3,8,23) 88.6401 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 106.994 calculate D2E/DX2 analytically ! ! A41 A(7,8,23) 126.1578 calculate D2E/DX2 analytically ! ! A42 A(9,8,23) 120.4847 calculate D2E/DX2 analytically ! ! A43 A(8,9,10) 109.0199 calculate D2E/DX2 analytically ! ! A44 A(8,9,12) 134.7597 calculate D2E/DX2 analytically ! ! A45 A(10,9,12) 116.2182 calculate D2E/DX2 analytically ! ! A46 A(9,10,11) 107.9633 calculate D2E/DX2 analytically ! ! A47 A(7,11,10) 109.0164 calculate D2E/DX2 analytically ! ! A48 A(7,11,13) 134.7626 calculate D2E/DX2 analytically ! ! A49 A(10,11,13) 116.2188 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0195 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) 170.3351 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -170.3042 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,15) 0.0114 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.7065 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -65.8732 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,21) -169.2197 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) -156.0094 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,7) 104.4109 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,21) 1.0643 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.6917 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,8) 65.8893 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 169.2326 calculate D2E/DX2 analytically ! ! D14 D(15,2,3,4) 156.0323 calculate D2E/DX2 analytically ! ! D15 D(15,2,3,8) -104.3866 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,16) -1.0433 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.1798 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -88.5402 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,18) 155.9455 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,5) -68.4897 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,17) 170.7904 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,18) 55.276 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -169.9208 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,17) 69.3592 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,18) -46.1551 calculate D2E/DX2 analytically ! ! D26 D(2,3,8,7) -57.5844 calculate D2E/DX2 analytically ! ! D27 D(2,3,8,9) 53.9752 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,23) 174.7162 calculate D2E/DX2 analytically ! ! D29 D(4,3,8,7) 63.3607 calculate D2E/DX2 analytically ! ! D30 D(4,3,8,9) 174.9202 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,23) -64.3387 calculate D2E/DX2 analytically ! ! D32 D(16,3,8,7) -179.236 calculate D2E/DX2 analytically ! ! D33 D(16,3,8,9) -67.6764 calculate D2E/DX2 analytically ! ! D34 D(16,3,8,23) 53.0647 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0724 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,19) -119.7279 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,20) 123.899 calculate D2E/DX2 analytically ! ! D38 D(17,4,5,6) 119.8807 calculate D2E/DX2 analytically ! ! D39 D(17,4,5,19) 0.0804 calculate D2E/DX2 analytically ! ! D40 D(17,4,5,20) -116.2927 calculate D2E/DX2 analytically ! ! D41 D(18,4,5,6) -123.7625 calculate D2E/DX2 analytically ! ! D42 D(18,4,5,19) 116.4372 calculate D2E/DX2 analytically ! ! D43 D(18,4,5,20) 0.0641 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.2883 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) 68.3808 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,21) 169.8165 calculate D2E/DX2 analytically ! ! D47 D(19,5,6,1) 88.4368 calculate D2E/DX2 analytically ! ! D48 D(19,5,6,7) -170.8942 calculate D2E/DX2 analytically ! ! D49 D(19,5,6,21) -69.4584 calculate D2E/DX2 analytically ! ! D50 D(20,5,6,1) -156.0399 calculate D2E/DX2 analytically ! ! D51 D(20,5,6,7) -55.3708 calculate D2E/DX2 analytically ! ! D52 D(20,5,6,21) 46.0649 calculate D2E/DX2 analytically ! ! D53 D(1,6,7,8) 57.4766 calculate D2E/DX2 analytically ! ! D54 D(1,6,7,11) -54.0773 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,22) -174.834 calculate D2E/DX2 analytically ! ! D56 D(5,6,7,8) -63.4631 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,11) -175.017 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,22) 64.2263 calculate D2E/DX2 analytically ! ! D59 D(21,6,7,8) 179.1254 calculate D2E/DX2 analytically ! ! D60 D(21,6,7,11) 67.5714 calculate D2E/DX2 analytically ! ! D61 D(21,6,7,22) -53.1852 calculate D2E/DX2 analytically ! ! D62 D(6,7,8,3) 0.0603 calculate D2E/DX2 analytically ! ! D63 D(6,7,8,9) -106.6918 calculate D2E/DX2 analytically ! ! D64 D(6,7,8,23) 101.6238 calculate D2E/DX2 analytically ! ! D65 D(11,7,8,3) 106.7617 calculate D2E/DX2 analytically ! ! D66 D(11,7,8,9) 0.0097 calculate D2E/DX2 analytically ! ! D67 D(11,7,8,23) -151.6747 calculate D2E/DX2 analytically ! ! D68 D(22,7,8,3) -101.5175 calculate D2E/DX2 analytically ! ! D69 D(22,7,8,9) 151.7305 calculate D2E/DX2 analytically ! ! D70 D(22,7,8,23) 0.0461 calculate D2E/DX2 analytically ! ! D71 D(6,7,11,10) 111.674 calculate D2E/DX2 analytically ! ! D72 D(6,7,11,13) -68.903 calculate D2E/DX2 analytically ! ! D73 D(8,7,11,10) -0.334 calculate D2E/DX2 analytically ! ! D74 D(8,7,11,13) 179.089 calculate D2E/DX2 analytically ! ! D75 D(22,7,11,10) -153.9714 calculate D2E/DX2 analytically ! ! D76 D(22,7,11,13) 25.4515 calculate D2E/DX2 analytically ! ! D77 D(3,8,9,10) -111.6846 calculate D2E/DX2 analytically ! ! D78 D(3,8,9,12) 68.8962 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,10) 0.3176 calculate D2E/DX2 analytically ! ! D80 D(7,8,9,12) -179.1016 calculate D2E/DX2 analytically ! ! D81 D(23,8,9,10) 153.9325 calculate D2E/DX2 analytically ! ! D82 D(23,8,9,12) -25.4867 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,11) -0.5268 calculate D2E/DX2 analytically ! ! D84 D(12,9,10,11) 179.0135 calculate D2E/DX2 analytically ! ! D85 D(9,10,11,7) 0.5328 calculate D2E/DX2 analytically ! ! D86 D(9,10,11,13) -179.0105 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 1.536278 -1.033226 0.696986 2 6 0 1.535010 -1.032993 -0.700216 3 6 0 0.374788 -1.435918 -1.357709 4 6 0 -0.488264 -2.494830 -0.761362 5 6 0 -0.486097 -2.495986 0.761495 6 6 0 0.377420 -1.436754 1.356503 7 6 0 -0.870961 0.204238 0.704758 8 6 0 -0.871388 0.205295 -0.703722 9 6 0 -0.033527 1.357228 -1.138379 10 8 0 0.460227 2.021887 0.001622 11 6 0 -0.033109 1.355551 1.140853 12 8 0 0.289738 1.825827 -2.218058 13 8 0 0.290506 1.822598 2.221101 14 1 0 2.368721 -0.574803 1.252203 15 1 0 2.366528 -0.574555 -1.256797 16 1 0 0.275705 -1.280953 -2.444628 17 1 0 -0.107878 -3.488369 -1.130590 18 1 0 -1.539220 -2.395507 -1.142799 19 1 0 -0.103308 -3.489445 1.128447 20 1 0 -1.536084 -2.398418 1.145998 21 1 0 0.280279 -1.281946 2.443615 22 1 0 -1.666097 -0.178810 1.349304 23 1 0 -1.667121 -0.176097 -1.348623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397203 0.000000 3 C 2.394366 1.393112 0.000000 4 C 2.891683 2.496867 1.490565 0.000000 5 C 2.496763 2.891682 2.521090 1.522859 0.000000 6 C 1.393107 2.394396 2.714213 2.520771 1.490526 7 C 2.706691 3.048507 2.914751 3.095308 2.728103 8 C 3.048405 2.706312 2.161998 2.727780 3.097132 9 C 3.398105 2.892309 2.831341 3.897086 4.319907 10 O 3.312874 3.313613 3.716382 4.677875 4.678046 11 C 2.892447 3.399070 3.768487 4.318683 3.896594 12 O 4.269136 3.468054 3.374376 4.625508 5.306385 13 O 3.468516 4.270514 4.840755 5.304880 4.624254 14 H 1.100627 2.171855 3.395428 3.987896 3.475878 15 H 2.171857 1.100622 2.172362 3.476025 3.987840 16 H 3.394135 2.165712 1.102373 2.211455 3.512247 17 H 3.474335 2.985493 2.120637 1.126118 2.169760 18 H 3.833967 3.391640 2.151843 1.122439 2.178417 19 H 2.984528 3.473075 3.259834 2.169983 1.126118 20 H 3.391868 3.834646 3.293385 2.178358 1.122423 21 H 2.165666 3.394114 3.805615 3.511926 2.211504 22 H 3.377980 3.895799 3.615723 3.347559 2.665937 23 H 3.896273 3.377624 2.399297 2.666666 3.351015 6 7 8 9 10 6 C 0.000000 7 C 2.162424 0.000000 8 C 2.915540 1.408481 0.000000 9 C 3.768242 2.329772 1.489257 0.000000 10 O 3.715475 2.360151 2.360236 1.408960 0.000000 11 C 2.830548 1.489193 2.329862 2.279233 1.408983 12 O 4.840414 3.538308 2.503507 1.220570 2.234834 13 O 3.373196 2.503475 3.538397 3.407004 2.234862 14 H 2.172353 3.376706 3.864260 3.901080 3.456748 15 H 3.395478 3.864654 3.376116 3.083192 3.458195 16 H 3.805682 3.665961 2.560373 2.960052 4.114236 17 H 3.260409 4.193583 3.795828 4.846173 5.653986 18 H 3.292298 3.258636 2.720838 4.043532 4.982054 19 H 2.120531 3.796327 4.194985 5.351038 5.653502 20 H 2.151885 2.722296 3.262301 4.645528 4.983367 21 H 1.102368 2.560805 3.666600 4.460314 4.112302 22 H 2.399674 1.092889 2.234729 3.348621 3.343736 23 H 3.617611 2.234927 1.092953 2.250314 3.343636 11 12 13 14 15 11 C 0.000000 12 O 3.407003 0.000000 13 O 1.220572 4.439160 0.000000 14 H 3.083416 4.704031 3.317420 0.000000 15 H 3.902857 3.316461 4.706590 2.509001 0.000000 16 H 4.461187 3.115062 5.603684 4.306498 2.506289 17 H 5.350570 5.438875 6.292766 4.505564 3.824777 18 H 4.642615 4.724503 5.697028 4.931836 4.310886 19 H 4.845521 6.293305 5.437534 3.823792 4.504005 20 H 4.043667 5.700415 4.723267 4.310958 4.932573 21 H 2.958343 5.602637 3.112525 2.506213 4.306494 22 H 2.250415 4.535408 2.931545 4.055367 4.817722 23 H 3.348645 2.931366 4.535417 4.817809 4.054322 16 17 18 19 20 16 H 0.000000 17 H 2.597406 0.000000 18 H 2.496186 1.800899 0.000000 19 H 4.217577 2.259041 2.901224 0.000000 20 H 4.174195 2.900106 2.288800 1.800971 0.000000 21 H 4.888246 4.218282 4.172884 2.598049 2.495896 22 H 4.402185 4.419400 3.337727 3.667614 2.232688 23 H 2.489278 3.667414 2.232601 4.422631 3.343503 21 22 23 21 H 0.000000 22 H 2.490544 0.000000 23 H 4.404128 2.697928 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846078 -0.697414 1.436540 2 6 0 0.846346 0.699788 1.435717 3 6 0 1.303483 1.357507 0.295896 4 6 0 2.401543 0.761076 -0.516705 5 6 0 2.402114 -0.761782 -0.514980 6 6 0 1.303337 -1.356706 0.297683 7 6 0 -0.277054 -0.704033 -1.026122 8 6 0 -0.277646 0.704448 -1.026141 9 6 0 -1.467492 1.139227 -0.243122 10 8 0 -2.154951 -0.000707 0.218526 11 6 0 -1.466557 -1.140006 -0.243365 12 8 0 -1.950405 2.218960 0.058146 13 8 0 -1.948617 -2.220199 0.057624 14 1 0 0.348918 -1.252737 2.246373 15 1 0 0.349566 1.256263 2.244985 16 1 0 1.153681 2.444508 0.190002 17 1 0 3.376252 1.129858 -0.089992 18 1 0 2.351771 1.142871 -1.571041 19 1 0 3.376399 -1.129180 -0.086109 20 1 0 2.353808 -1.145927 -1.568514 21 1 0 1.152916 -2.443737 0.193031 22 1 0 0.142684 -1.348459 -1.802615 23 1 0 0.140873 1.349469 -1.802889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578277 0.8580561 0.6509425 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6205813748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 2\SB_endo_TS_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047243908E-01 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.93D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.93D-08 Max=7.52D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.91D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.54D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45887 -1.44114 -1.36645 -1.22987 Alpha occ. eigenvalues -- -1.19323 -1.18300 -0.97000 -0.89292 -0.87036 Alpha occ. eigenvalues -- -0.83218 -0.81047 -0.68080 -0.66068 -0.64853 Alpha occ. eigenvalues -- -0.64367 -0.62921 -0.60028 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55235 -0.54616 -0.54053 -0.52973 -0.52509 Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42333 -0.36843 -0.34506 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02871 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09393 0.10660 0.11413 0.11630 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13412 0.13822 0.14166 Alpha virt. eigenvalues -- 0.14322 0.14627 0.15075 0.15205 0.15541 Alpha virt. eigenvalues -- 0.15825 0.16196 0.17500 0.18342 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150380 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150316 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083346 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140055 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083373 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206985 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206818 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678932 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258674 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678876 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265264 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265289 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847271 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.847276 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861308 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900636 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909892 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900612 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909868 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861282 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826766 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826753 Mulliken charges: 1 1 C -0.150380 2 C -0.150316 3 C -0.083346 4 C -0.140055 5 C -0.140027 6 C -0.083373 7 C -0.206985 8 C -0.206818 9 C 0.321068 10 O -0.258674 11 C 0.321124 12 O -0.265264 13 O -0.265289 14 H 0.152729 15 H 0.152724 16 H 0.138692 17 H 0.099364 18 H 0.090108 19 H 0.099388 20 H 0.090132 21 H 0.138718 22 H 0.173234 23 H 0.173247 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002349 2 C 0.002408 3 C 0.055345 4 C 0.049417 5 C 0.049493 6 C 0.055345 7 C -0.033751 8 C -0.033571 9 C 0.321068 10 O -0.258674 11 C 0.321124 12 O -0.265264 13 O -0.265289 APT charges: 1 1 C -0.189052 2 C -0.188905 3 C -0.066386 4 C -0.041976 5 C -0.041928 6 C -0.066099 7 C -0.151121 8 C -0.150515 9 C 1.114883 10 O -0.809812 11 C 1.115142 12 O -0.711008 13 O -0.711077 14 H 0.147468 15 H 0.147467 16 H 0.098113 17 H 0.050494 18 H 0.036079 19 H 0.050506 20 H 0.036129 21 H 0.098088 22 H 0.116769 23 H 0.116740 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041584 2 C -0.041438 3 C 0.031726 4 C 0.044597 5 C 0.044707 6 C 0.031989 7 C -0.034352 8 C -0.033774 9 C 1.114883 10 O -0.809812 11 C 1.115142 12 O -0.711008 13 O -0.711077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8576 Y= 0.0028 Z= -1.9275 Tot= 6.1666 N-N= 4.686205813748D+02 E-N=-8.394446608823D+02 KE=-4.711705940643D+01 Exact polarizability: 98.607 -0.005 121.585 0.868 -0.003 82.630 Approx polarizability: 66.341 -0.008 116.013 0.838 -0.001 72.229 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.9447 -2.6292 -0.7542 -0.3818 -0.0104 0.5132 Low frequencies --- 2.0585 62.4109 111.7576 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5019540 23.5771487 8.9825031 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 -- -806.9447 62.4108 111.7575 Red. masses -- 6.7013 4.3328 6.7990 Frc consts -- 2.5710 0.0099 0.0500 IR Inten -- 71.4261 1.5320 3.4392 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 5 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 6 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 7 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 8 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 9 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 10 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 11 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 12 8 0.01 0.00 0.00 -0.02 -0.06 0.19 -0.21 -0.01 -0.15 13 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 14 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 15 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 16 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 17 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 18 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 19 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 20 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 21 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 22 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 23 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 4 5 6 A A A Frequencies -- 113.6569 166.4046 187.8712 Red. masses -- 7.1796 15.5196 2.2250 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2337 0.9930 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 0.09 0.05 0.03 4 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 5 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 6 6 0.12 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.02 7 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 8 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 9 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 10 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 11 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 12 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 13 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 14 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 15 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 16 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 17 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 18 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 19 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 20 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 21 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 22 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 23 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 7 8 9 A A A Frequencies -- 221.7819 241.3099 340.2983 Red. masses -- 4.0735 3.2236 3.0419 Frc consts -- 0.1181 0.1106 0.2075 IR Inten -- 4.6911 0.6153 0.4164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 5 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 6 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 7 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 8 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 9 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 10 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 11 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 12 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 13 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 14 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.15 15 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.01 0.14 16 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 17 1 0.15 0.01 0.21 0.08 0.13 -0.35 -0.03 0.00 0.33 18 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 19 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 20 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 21 1 0.13 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 22 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 23 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2924 447.3774 492.4001 Red. masses -- 10.8524 7.7016 2.1137 Frc consts -- 0.9840 0.9082 0.3019 IR Inten -- 18.4984 0.2195 0.3115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 3 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 4 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 5 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 6 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 7 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 8 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 9 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 10 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 11 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 12 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 14 1 0.07 0.00 -0.01 0.11 -0.06 0.02 0.53 -0.06 0.26 15 1 0.07 0.00 -0.01 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 16 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 17 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 18 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 19 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 20 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 21 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 22 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 23 1 -0.20 0.01 0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 13 14 15 A A A Frequencies -- 549.6474 583.2375 600.6242 Red. masses -- 6.4131 5.5381 5.4335 Frc consts -- 1.1415 1.1099 1.1549 IR Inten -- 11.8750 0.8256 0.7974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 2 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 5 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 6 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 7 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 8 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 9 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 10 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 11 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 12 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 13 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 14 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 15 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 0.00 16 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 17 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 18 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 19 1 -0.08 0.10 0.12 0.19 -0.14 -0.09 -0.16 0.13 0.28 20 1 -0.04 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 21 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 22 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 23 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 16 17 18 A A A Frequencies -- 677.8587 698.3323 732.2210 Red. masses -- 7.2694 12.1317 5.8959 Frc consts -- 1.9680 3.4857 1.8624 IR Inten -- 6.6326 1.3984 5.9237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 3 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 4 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 5 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 6 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 7 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 8 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 9 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 10 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 11 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 12 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 13 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 14 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 15 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 16 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 17 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 18 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 19 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 20 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 21 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 22 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 23 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 19 20 21 A A A Frequencies -- 773.3485 800.2830 801.8948 Red. masses -- 6.3574 1.2576 1.1396 Frc consts -- 2.2401 0.4746 0.4318 IR Inten -- 2.3038 1.2437 62.1743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 2 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 -0.01 4 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 5 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 6 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 7 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.02 8 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 9 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 -0.03 -0.01 0.13 0.01 0.07 -0.40 0.06 -0.22 15 1 0.04 -0.03 0.01 0.13 -0.02 0.07 -0.40 -0.06 -0.22 16 1 0.13 0.05 0.12 0.07 0.05 0.04 -0.39 -0.08 -0.27 17 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.08 -0.12 18 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.13 -0.08 -0.01 19 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.08 -0.12 20 1 -0.03 0.00 -0.01 -0.35 0.25 -0.02 -0.13 0.08 -0.01 21 1 -0.13 0.05 -0.13 0.07 -0.05 0.04 -0.39 0.08 -0.27 22 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.07 0.01 0.05 23 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.07 -0.01 0.05 22 23 24 A A A Frequencies -- 879.7258 895.7417 973.9609 Red. masses -- 1.5256 1.1397 1.5909 Frc consts -- 0.6956 0.5388 0.8891 IR Inten -- 1.6563 15.7755 0.1816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 2 6 0.01 0.05 0.08 0.05 -0.01 0.03 0.10 -0.04 -0.03 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 0.01 0.08 0.01 4 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 5 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 6 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 -0.01 0.07 -0.01 7 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 8 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 9 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 11 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 12 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.17 0.01 0.01 -0.35 0.05 -0.18 0.21 -0.05 0.21 15 1 -0.18 0.01 -0.01 -0.35 -0.05 -0.18 -0.21 -0.05 -0.21 16 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 17 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 -0.12 -0.03 0.14 18 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 19 1 -0.15 0.02 0.19 -0.01 0.11 0.09 0.12 -0.03 -0.14 20 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 21 1 0.45 -0.18 0.37 0.20 -0.06 0.19 0.31 0.01 0.14 22 1 0.01 0.06 0.00 -0.35 0.09 -0.31 -0.30 0.16 -0.31 23 1 -0.02 0.06 -0.01 -0.35 -0.09 -0.31 0.30 0.15 0.31 25 26 27 A A A Frequencies -- 980.7311 982.8818 995.1443 Red. masses -- 1.3120 1.4268 1.9047 Frc consts -- 0.7435 0.8121 1.1113 IR Inten -- 1.7788 6.1895 0.0621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 0.02 -0.06 -0.04 -0.06 0.08 2 6 -0.05 0.00 0.00 0.11 0.02 0.06 0.04 -0.06 -0.08 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 -0.04 0.08 5 6 0.01 -0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 6 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 0.12 0.00 7 6 0.01 0.00 0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 8 6 0.01 0.00 0.03 0.03 0.00 0.02 0.06 0.01 0.04 9 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 12 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.18 0.00 0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 15 1 0.19 0.01 0.15 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 16 1 -0.38 -0.05 -0.23 0.19 0.03 0.14 -0.27 0.06 -0.14 17 1 0.07 -0.16 0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 18 1 0.05 0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 19 1 0.07 0.16 0.01 0.04 0.02 -0.06 -0.11 -0.13 0.14 20 1 0.05 -0.18 0.03 -0.02 0.03 0.00 0.25 -0.06 -0.08 21 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 22 1 -0.25 0.18 -0.27 0.21 -0.11 0.21 0.33 -0.15 0.31 23 1 -0.24 -0.18 -0.26 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 28 29 30 A A A Frequencies -- 1058.8714 1060.3446 1071.3274 Red. masses -- 2.1770 1.6509 1.9863 Frc consts -- 1.4381 1.0936 1.3432 IR Inten -- 1.7581 2.2962 7.1763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.01 0.04 0.02 0.00 0.00 2 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.02 0.00 -0.04 5 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 6 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 7 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 8 6 0.03 0.02 -0.05 -0.04 -0.02 -0.01 -0.06 -0.03 0.09 9 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 10 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 11 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 12 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 13 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 14 1 -0.08 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 15 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 16 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 17 1 0.08 0.16 -0.08 0.11 0.08 -0.20 -0.09 0.01 0.15 18 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 19 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 0.09 0.00 -0.15 20 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 21 1 -0.25 -0.09 0.45 -0.22 0.01 -0.08 0.04 -0.03 0.04 22 1 0.04 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.31 -0.08 23 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 31 32 33 A A A Frequencies -- 1094.0667 1099.5346 1099.6749 Red. masses -- 1.5926 2.3436 1.7814 Frc consts -- 1.1232 1.6693 1.2692 IR Inten -- 5.1901 7.8002 13.9754 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 -0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 4 6 0.03 0.03 -0.02 -0.01 -0.02 0.00 0.10 -0.01 -0.02 5 6 0.03 -0.03 -0.02 -0.02 0.02 0.01 -0.10 -0.01 0.02 6 6 -0.03 0.00 0.00 0.01 0.01 0.00 0.10 0.08 0.03 7 6 -0.10 0.02 0.06 0.13 0.01 -0.10 0.03 -0.02 0.01 8 6 -0.10 -0.03 0.06 0.12 -0.01 -0.10 -0.04 -0.02 0.00 9 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.02 0.00 10 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.01 0.06 0.00 11 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 12 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 13 8 0.02 0.05 -0.02 -0.04 -0.07 0.02 0.00 -0.01 0.00 14 1 -0.02 0.03 0.01 0.00 -0.03 -0.02 0.14 -0.34 -0.19 15 1 -0.03 -0.03 0.01 -0.01 -0.01 0.00 -0.14 -0.34 0.19 16 1 0.03 0.03 0.16 0.04 0.00 -0.05 0.05 0.11 0.16 17 1 -0.05 0.19 0.01 0.02 -0.04 -0.05 0.23 -0.18 -0.22 18 1 0.06 -0.05 -0.05 0.01 -0.05 -0.01 0.08 -0.25 -0.10 19 1 -0.05 -0.19 0.01 0.00 0.02 -0.02 -0.23 -0.18 0.23 20 1 0.06 0.05 -0.05 0.00 0.02 0.00 -0.08 -0.25 0.10 21 1 0.03 -0.03 0.16 0.03 0.01 -0.06 -0.05 0.11 -0.16 22 1 0.27 0.55 -0.16 0.42 0.43 -0.29 -0.03 0.10 -0.13 23 1 0.27 -0.55 -0.16 0.43 -0.41 -0.27 0.00 0.14 0.15 34 35 36 A A A Frequencies -- 1165.4402 1170.7429 1181.9972 Red. masses -- 1.2126 1.1504 1.2215 Frc consts -- 0.9704 0.9290 1.0055 IR Inten -- 1.6685 1.5678 0.7454 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 3 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 5 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 6 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 15 1 0.03 -0.01 -0.05 -0.01 -0.06 0.03 -0.13 -0.38 0.25 16 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 17 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 18 1 -0.26 0.35 0.18 0.05 -0.41 -0.09 0.00 0.11 0.03 19 1 0.22 0.36 -0.16 0.16 0.50 -0.07 0.12 0.14 -0.11 20 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 21 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 22 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 23 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 37 38 39 A A A Frequencies -- 1201.5455 1204.0972 1208.8994 Red. masses -- 1.4152 1.1502 3.0614 Frc consts -- 1.2038 0.9825 2.6361 IR Inten -- 1.1245 33.3172 233.8724 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 0.02 0.00 -0.01 0.02 0.02 0.00 0.00 4 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 5 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 6 6 0.03 0.08 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 7 6 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 8 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 9 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 10 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 11 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 12 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 14 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.15 -0.08 15 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 16 1 -0.14 -0.09 0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 17 1 -0.13 0.12 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 18 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 19 1 -0.13 -0.12 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 20 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 21 1 -0.14 0.09 0.16 0.33 -0.01 -0.46 -0.19 0.00 0.31 22 1 -0.07 0.01 -0.04 -0.04 -0.08 0.06 -0.32 -0.33 0.16 23 1 -0.07 -0.01 -0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 40 41 42 A A A Frequencies -- 1240.4351 1306.5200 1335.6584 Red. masses -- 1.1162 2.8476 1.3216 Frc consts -- 1.0119 2.8639 1.3891 IR Inten -- 2.6904 11.0012 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 7 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 8 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 9 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 14 1 0.02 -0.04 -0.04 -0.01 0.08 0.05 -0.07 0.39 0.22 15 1 0.02 0.04 -0.04 0.01 0.08 -0.05 0.07 0.39 -0.22 16 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 17 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 18 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 19 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 20 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 21 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 22 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 23 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 43 44 45 A A A Frequencies -- 1391.4154 1391.4835 1403.8538 Red. masses -- 1.1184 7.7819 1.4165 Frc consts -- 1.2757 8.8776 1.6447 IR Inten -- 3.7585 206.5194 10.6497 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 3 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 -0.03 -0.05 0.02 0.01 -0.02 -0.01 -0.08 0.08 0.05 5 6 0.03 -0.05 -0.02 0.03 -0.01 -0.02 -0.08 -0.08 0.05 6 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 7 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 8 6 0.01 0.00 0.00 -0.11 0.02 0.08 0.00 0.00 0.01 9 6 -0.01 -0.01 0.01 0.33 0.22 -0.23 0.02 0.01 -0.01 10 8 0.01 0.00 -0.01 -0.27 0.00 0.18 -0.01 0.00 0.01 11 6 -0.01 0.01 0.01 0.34 -0.21 -0.23 0.02 -0.01 -0.01 12 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 14 1 -0.01 0.04 0.02 0.00 0.00 0.02 0.01 0.04 0.00 15 1 0.01 0.04 -0.03 0.00 0.02 0.01 0.01 -0.04 0.00 16 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.09 -0.04 -0.09 17 1 0.07 0.25 -0.41 -0.01 -0.03 0.06 0.11 0.17 -0.42 18 1 0.44 0.24 0.08 -0.07 -0.01 0.00 0.48 0.12 0.03 19 1 -0.07 0.25 0.41 -0.04 0.13 0.22 0.11 -0.17 -0.42 20 1 -0.43 0.24 -0.08 -0.24 0.10 -0.03 0.48 -0.12 0.03 21 1 0.02 0.01 -0.01 -0.02 -0.01 0.02 0.09 0.04 -0.09 22 1 0.04 0.02 0.00 -0.22 -0.24 0.18 -0.04 -0.02 0.00 23 1 -0.03 0.01 -0.01 -0.23 0.24 0.18 -0.04 0.02 0.00 46 47 48 A A A Frequencies -- 1408.3959 1441.3644 1480.0275 Red. masses -- 2.1408 2.3163 5.6575 Frc consts -- 2.5020 2.8353 7.3016 IR Inten -- 1.4047 3.1218 98.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 2 6 0.00 -0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 3 6 0.03 -0.05 -0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 4 6 -0.03 0.22 0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 5 6 -0.03 -0.22 0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 6 6 0.03 0.05 -0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 14 1 0.00 0.07 0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 15 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 16 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 17 1 0.05 -0.34 0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 18 1 -0.20 -0.38 -0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 19 1 0.05 0.34 0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 20 1 -0.20 0.38 -0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 21 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 22 1 0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 23 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 49 50 51 A A A Frequencies -- 1544.9957 1672.4670 1695.2186 Red. masses -- 4.5404 9.5409 8.4339 Frc consts -- 6.3856 15.7237 14.2800 IR Inten -- 2.7817 13.5052 18.2472 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 5 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 6 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 7 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 8 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 15 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 16 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 17 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 18 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 19 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 20 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 21 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 22 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 23 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3438 2175.7712 2985.5532 Red. masses -- 13.1578 12.8777 1.0862 Frc consts -- 34.1664 35.9181 5.7042 IR Inten -- 616.7072 199.8903 0.5072 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 8 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 9 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 10 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 12 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 13 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 21 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0767 3078.3924 3079.2853 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8569 5.8771 IR Inten -- 11.2966 6.3391 2.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 -0.02 -0.02 0.03 0.02 0.03 -0.03 5 6 -0.04 0.00 -0.05 -0.02 0.02 0.03 -0.02 0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.51 0.20 0.21 0.35 0.12 0.17 -0.35 -0.12 -0.17 18 1 0.00 -0.14 0.36 -0.04 0.20 -0.57 0.04 -0.18 0.52 19 1 0.51 -0.20 0.21 0.33 -0.11 0.16 0.37 -0.13 0.18 20 1 0.00 0.14 0.36 -0.04 -0.19 -0.53 -0.04 -0.19 -0.55 21 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 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 58 59 60 A A A Frequencies -- 3164.4351 3165.4037 3179.5522 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3608 6.4202 IR Inten -- 49.7442 10.4606 45.9532 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 15 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 16 1 -0.10 0.68 -0.07 -0.09 0.66 -0.07 0.02 -0.15 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.09 0.67 0.07 -0.10 -0.67 -0.07 -0.02 -0.16 -0.02 22 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9200 3220.2437 3227.0696 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6021 6.6722 IR Inten -- 73.9036 52.8123 86.2093 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.03 0.04 0.02 -0.04 -0.04 8 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.30 -0.34 0.50 0.00 0.00 -0.01 0.01 0.01 -0.02 15 1 -0.30 0.35 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 16 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.03 0.00 22 1 -0.01 0.02 0.02 0.27 -0.40 -0.48 -0.28 0.43 0.52 23 1 -0.01 -0.02 0.02 -0.28 -0.43 0.51 -0.26 -0.40 0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 1434.807962103.290512772.50494 X 0.99984 -0.00003 -0.01763 Y 0.00003 1.00000 -0.00003 Z 0.01763 0.00003 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25783 0.85806 0.65094 1 imaginary frequencies ignored. Zero-point vibrational energy 485711.5 (Joules/Mol) 116.08783 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.80 160.79 163.53 239.42 270.30 (Kelvin) 319.09 347.19 489.61 564.42 643.68 708.45 790.82 839.15 864.16 975.29 1004.74 1053.50 1112.67 1151.43 1153.75 1265.73 1288.77 1401.31 1411.05 1414.15 1431.79 1523.48 1525.60 1541.40 1574.12 1581.98 1582.18 1676.81 1684.44 1700.63 1728.75 1732.43 1739.33 1784.71 1879.79 1921.71 2001.93 2002.03 2019.83 2026.37 2073.80 2129.43 2222.90 2406.30 2439.04 3020.48 3130.45 4295.54 4327.95 4429.11 4430.40 4552.91 4554.30 4574.66 4589.58 4633.21 4643.03 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148853 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 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 33.485 27.564 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.205 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.857 2.249 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.793 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 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 0.340749D-68 -68.467565 -157.652395 Total V=0 0.421991D+17 16.625303 38.281174 Vib (Bot) 0.352363D-82 -82.453010 -189.855071 Vib (Bot) 1 0.330782D+01 0.519542 1.196290 Vib (Bot) 2 0.183195D+01 0.262915 0.605383 Vib (Bot) 3 0.180060D+01 0.255416 0.588118 Vib (Bot) 4 0.121247D+01 0.083670 0.192657 Vib (Bot) 5 0.106613D+01 0.027809 0.064032 Vib (Bot) 6 0.891216D+00 -0.050017 -0.115169 Vib (Bot) 7 0.812083D+00 -0.090400 -0.208153 Vib (Bot) 8 0.545551D+00 -0.263165 -0.605959 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783303 Vib (Bot) 10 0.384132D+00 -0.415520 -0.956770 Vib (Bot) 11 0.336024D+00 -0.473629 -1.090572 Vib (Bot) 12 0.285612D+00 -0.544224 -1.253123 Vib (Bot) 13 0.260422D+00 -0.584323 -1.345453 Vib (Bot) 14 0.248448D+00 -0.604764 -1.392522 Vib (V=0) 0.436373D+03 2.639858 6.078498 Vib (V=0) 1 0.384540D+01 0.584941 1.346877 Vib (V=0) 2 0.239896D+01 0.380023 0.875036 Vib (V=0) 3 0.236873D+01 0.374515 0.862353 Vib (V=0) 4 0.181152D+01 0.258042 0.594165 Vib (V=0) 5 0.167755D+01 0.224676 0.517335 Vib (V=0) 6 0.152189D+01 0.182384 0.419955 Vib (V=0) 7 0.145367D+01 0.162465 0.374088 Vib (V=0) 8 0.124002D+01 0.093428 0.215125 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113052D+01 0.053279 0.122679 Vib (V=0) 11 0.110242D+01 0.042348 0.097510 Vib (V=0) 12 0.107582D+01 0.031741 0.073087 Vib (V=0) 13 0.106375D+01 0.026842 0.061805 Vib (V=0) 14 0.105832D+01 0.024619 0.056687 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015129 13.850347 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000405 0.000004653 -0.000033410 2 6 -0.000004347 0.000012226 0.000040176 3 6 -0.000057948 0.000028541 -0.000021738 4 6 0.000004917 -0.000029938 -0.000083024 5 6 0.000008023 0.000050047 0.000044819 6 6 -0.000039444 0.000050059 0.000043227 7 6 0.000029462 -0.000055256 0.000097476 8 6 0.000039799 -0.000032895 -0.000102861 9 6 0.000021244 0.000011605 -0.000002299 10 8 -0.000007779 -0.000005800 0.000003324 11 6 0.000019096 0.000012518 -0.000013500 12 8 -0.000002101 -0.000000415 0.000004285 13 8 -0.000000934 0.000000236 -0.000006318 14 1 0.000003116 -0.000002434 -0.000004788 15 1 0.000005441 -0.000004220 0.000002249 16 1 0.000005618 -0.000002900 -0.000001166 17 1 0.000004588 -0.000000471 -0.000014709 18 1 0.000001072 0.000007762 0.000006673 19 1 -0.000006198 -0.000003143 -0.000004483 20 1 -0.000000446 0.000002174 0.000003064 21 1 -0.000003770 0.000001132 0.000002715 22 1 -0.000018994 -0.000021893 0.000017227 23 1 -0.000000007 -0.000021588 0.000023061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102861 RMS 0.000028675 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000079247 RMS 0.000014015 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 --- -0.06645 0.00127 0.00419 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01253 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02497 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03845 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05170 Eigenvalues --- 0.05803 0.07195 0.07236 0.07873 0.07963 Eigenvalues --- 0.08725 0.10409 0.11070 0.11130 0.11741 Eigenvalues --- 0.13288 0.14512 0.16723 0.17273 0.25174 Eigenvalues --- 0.30789 0.31500 0.31749 0.32143 0.33624 Eigenvalues --- 0.34563 0.35181 0.35263 0.35500 0.36199 Eigenvalues --- 0.37233 0.37831 0.38937 0.39525 0.40347 Eigenvalues --- 0.40582 0.44243 0.49745 0.53855 0.60797 Eigenvalues --- 0.67288 1.17460 1.18354 Eigenvectors required to have negative eigenvalues: R7 R15 R17 D67 D69 1 -0.57071 -0.57036 0.14530 0.13516 -0.13496 R1 R4 R2 D5 D11 1 -0.12686 0.12604 0.12602 0.11265 -0.11263 Angle between quadratic step and forces= 83.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076569 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 0.00000 0.00000 0.00007 0.00007 2.64040 R2 2.63259 0.00002 0.00000 -0.00010 -0.00010 2.63249 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.63260 0.00002 0.00000 -0.00011 -0.00011 2.63249 R5 2.07987 0.00000 0.00000 0.00002 0.00002 2.07989 R6 2.81676 -0.00002 0.00000 -0.00006 -0.00006 2.81670 R7 4.08558 -0.00006 0.00000 0.00074 0.00074 4.08632 R8 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R9 2.87779 0.00008 0.00000 0.00020 0.00020 2.87799 R10 2.12805 0.00001 0.00000 0.00000 0.00000 2.12805 R11 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R12 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R13 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R15 4.08639 -0.00008 0.00000 -0.00007 -0.00007 4.08632 R16 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R17 2.66164 0.00008 0.00000 0.00002 0.00002 2.66166 R18 2.81417 0.00001 0.00000 0.00007 0.00007 2.81424 R19 2.06526 0.00003 0.00000 0.00008 0.00008 2.06534 R20 2.81429 0.00001 0.00000 -0.00005 -0.00005 2.81424 R21 2.06538 -0.00001 0.00000 -0.00005 -0.00005 2.06534 R22 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R23 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R24 2.66259 0.00000 0.00000 -0.00004 -0.00004 2.66255 R25 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 A1 2.06316 0.00001 0.00000 0.00011 0.00011 2.06326 A2 2.10026 -0.00001 0.00000 -0.00014 -0.00014 2.10013 A3 2.10713 0.00000 0.00000 0.00003 0.00003 2.10716 A4 2.06311 0.00002 0.00000 0.00015 0.00015 2.06326 A5 2.10027 -0.00001 0.00000 -0.00015 -0.00015 2.10013 A6 2.10715 0.00000 0.00000 0.00002 0.00002 2.10716 A7 2.09308 0.00000 0.00000 -0.00006 -0.00006 2.09303 A8 1.68879 -0.00001 0.00000 -0.00018 -0.00018 1.68861 A9 2.09387 0.00001 0.00000 0.00005 0.00005 2.09392 A10 1.65542 0.00000 0.00000 -0.00022 -0.00022 1.65520 A11 2.02895 0.00000 0.00000 0.00012 0.00012 2.02907 A12 1.71099 0.00001 0.00000 0.00011 0.00011 1.71110 A13 1.98209 -0.00002 0.00000 -0.00010 -0.00010 1.98199 A14 1.87550 0.00000 0.00000 -0.00004 -0.00004 1.87546 A15 1.92124 0.00000 0.00000 0.00006 0.00006 1.92130 A16 1.90363 0.00001 0.00000 0.00014 0.00014 1.90377 A17 1.91902 0.00000 0.00000 -0.00012 -0.00012 1.91890 A18 1.85764 0.00000 0.00000 0.00007 0.00007 1.85771 A19 1.98174 0.00002 0.00000 0.00025 0.00025 1.98199 A20 1.90393 -0.00001 0.00000 -0.00016 -0.00016 1.90377 A21 1.91895 0.00000 0.00000 -0.00006 -0.00006 1.91890 A22 1.87541 0.00000 0.00000 0.00006 0.00006 1.87546 A23 1.92136 -0.00001 0.00000 -0.00006 -0.00006 1.92130 A24 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85771 A25 2.09299 -0.00002 0.00000 0.00003 0.00003 2.09302 A26 1.68880 0.00000 0.00000 -0.00019 -0.00019 1.68861 A27 2.09380 0.00001 0.00000 0.00011 0.00011 2.09392 A28 1.65541 -0.00001 0.00000 -0.00021 -0.00021 1.65520 A29 2.02908 0.00001 0.00000 -0.00001 -0.00001 2.02907 A30 1.71104 0.00000 0.00000 0.00006 0.00006 1.71110 A31 1.87773 0.00000 0.00000 -0.00016 -0.00016 1.87757 A32 1.74530 0.00000 0.00000 0.00041 0.00041 1.74572 A33 1.54709 0.00000 0.00000 -0.00038 -0.00038 1.54671 A34 1.86756 -0.00002 0.00000 -0.00009 -0.00009 1.86748 A35 2.20161 0.00001 0.00000 0.00009 0.00009 2.20170 A36 2.10319 0.00001 0.00000 0.00009 0.00009 2.10329 A37 1.87732 0.00001 0.00000 0.00025 0.00025 1.87757 A38 1.74630 0.00000 0.00000 -0.00058 -0.00058 1.74572 A39 1.54706 -0.00001 0.00000 -0.00035 -0.00035 1.54671 A40 1.86740 -0.00001 0.00000 0.00008 0.00008 1.86748 A41 2.20187 0.00000 0.00000 -0.00016 -0.00016 2.20170 A42 2.10286 0.00001 0.00000 0.00043 0.00043 2.10329 A43 1.90276 0.00000 0.00000 -0.00004 -0.00004 1.90272 A44 2.35200 0.00000 0.00000 0.00003 0.00003 2.35203 A45 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A46 1.88432 0.00002 0.00000 0.00002 0.00002 1.88433 A47 1.90270 0.00001 0.00000 0.00003 0.00003 1.90272 A48 2.35205 0.00000 0.00000 -0.00002 -0.00002 2.35203 A49 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 D1 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D2 2.97291 0.00000 0.00000 -0.00018 -0.00018 2.97273 D3 -2.97237 -0.00001 0.00000 -0.00036 -0.00036 -2.97273 D4 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D5 0.58829 -0.00001 0.00000 -0.00051 -0.00051 0.58778 D6 -1.14970 0.00001 0.00000 -0.00016 -0.00016 -1.14986 D7 -2.95344 0.00000 0.00000 -0.00013 -0.00013 -2.95357 D8 -2.72288 -0.00001 0.00000 -0.00051 -0.00051 -2.72339 D9 1.82231 0.00001 0.00000 -0.00015 -0.00015 1.82216 D10 0.01858 0.00000 0.00000 -0.00013 -0.00013 0.01845 D11 -0.58803 0.00000 0.00000 0.00026 0.00026 -0.58778 D12 1.14998 -0.00001 0.00000 -0.00012 -0.00012 1.14986 D13 2.95367 0.00000 0.00000 -0.00009 -0.00009 2.95357 D14 2.72328 0.00000 0.00000 0.00011 0.00011 2.72339 D15 -1.82189 -0.00001 0.00000 -0.00027 -0.00027 -1.82216 D16 -0.01821 0.00000 0.00000 -0.00024 -0.00024 -0.01845 D17 0.56164 0.00000 0.00000 0.00056 0.00056 0.56220 D18 -1.54532 -0.00001 0.00000 0.00047 0.00047 -1.54484 D19 2.72176 -0.00001 0.00000 0.00038 0.00038 2.72214 D20 -1.19537 0.00001 0.00000 0.00091 0.00091 -1.19446 D21 2.98085 0.00000 0.00000 0.00083 0.00083 2.98168 D22 0.96475 0.00000 0.00000 0.00073 0.00073 0.96548 D23 -2.96568 0.00000 0.00000 0.00088 0.00088 -2.96480 D24 1.21055 -0.00001 0.00000 0.00080 0.00080 1.21134 D25 -0.80556 -0.00001 0.00000 0.00070 0.00070 -0.80486 D26 -1.00504 0.00001 0.00000 0.00101 0.00101 -1.00402 D27 0.94204 0.00001 0.00000 0.00094 0.00094 0.94299 D28 3.04937 0.00002 0.00000 0.00127 0.00127 3.05064 D29 1.10585 0.00001 0.00000 0.00088 0.00088 1.10674 D30 3.05293 0.00000 0.00000 0.00081 0.00081 3.05374 D31 -1.12292 0.00001 0.00000 0.00114 0.00114 -1.12178 D32 -3.12826 0.00000 0.00000 0.00098 0.00098 -3.12728 D33 -1.18118 0.00000 0.00000 0.00090 0.00090 -1.18027 D34 0.92615 0.00001 0.00000 0.00123 0.00123 0.92739 D35 0.00126 0.00000 0.00000 -0.00126 -0.00126 0.00000 D36 -2.08965 -0.00001 0.00000 -0.00139 -0.00139 -2.09103 D37 2.16245 0.00000 0.00000 -0.00120 -0.00120 2.16125 D38 2.09231 -0.00001 0.00000 -0.00128 -0.00128 2.09103 D39 0.00140 -0.00001 0.00000 -0.00140 -0.00140 0.00000 D40 -2.02969 0.00000 0.00000 -0.00121 -0.00121 -2.03090 D41 -2.16006 0.00000 0.00000 -0.00118 -0.00118 -2.16125 D42 2.03221 0.00000 0.00000 -0.00131 -0.00131 2.03091 D43 0.00112 0.00001 0.00000 -0.00112 -0.00112 0.00000 D44 -0.56354 0.00001 0.00000 0.00133 0.00133 -0.56221 D45 1.19347 0.00001 0.00000 0.00099 0.00099 1.19446 D46 2.96386 0.00000 0.00000 0.00094 0.00094 2.96479 D47 1.54351 0.00001 0.00000 0.00133 0.00133 1.54484 D48 -2.98267 0.00000 0.00000 0.00098 0.00098 -2.98168 D49 -1.21228 0.00000 0.00000 0.00094 0.00094 -1.21134 D50 -2.72341 0.00000 0.00000 0.00127 0.00127 -2.72214 D51 -0.96640 0.00000 0.00000 0.00092 0.00092 -0.96548 D52 0.80398 0.00000 0.00000 0.00087 0.00087 0.80486 D53 1.00316 -0.00002 0.00000 0.00086 0.00086 1.00402 D54 -0.94383 0.00000 0.00000 0.00084 0.00084 -0.94299 D55 -3.05143 -0.00001 0.00000 0.00078 0.00078 -3.05065 D56 -1.10764 0.00000 0.00000 0.00090 0.00090 -1.10674 D57 -3.05462 0.00002 0.00000 0.00088 0.00088 -3.05375 D58 1.12096 0.00001 0.00000 0.00082 0.00082 1.12178 D59 3.12633 -0.00001 0.00000 0.00095 0.00095 3.12728 D60 1.17934 0.00001 0.00000 0.00093 0.00093 1.18027 D61 -0.92826 0.00000 0.00000 0.00087 0.00087 -0.92739 D62 0.00105 0.00001 0.00000 -0.00105 -0.00105 0.00000 D63 -1.86212 0.00000 0.00000 -0.00053 -0.00053 -1.86265 D64 1.77367 0.00000 0.00000 -0.00139 -0.00139 1.77228 D65 1.86334 0.00000 0.00000 -0.00069 -0.00069 1.86266 D66 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D67 -2.64722 -0.00001 0.00000 -0.00103 -0.00103 -2.64825 D68 -1.77181 0.00001 0.00000 -0.00047 -0.00047 -1.77228 D69 2.64820 0.00000 0.00000 0.00005 0.00005 2.64825 D70 0.00080 0.00000 0.00000 -0.00081 -0.00080 0.00000 D71 1.94908 0.00000 0.00000 0.00013 0.00013 1.94921 D72 -1.20258 0.00000 0.00000 0.00005 0.00005 -1.20254 D73 -0.00583 0.00000 0.00000 0.00017 0.00017 -0.00566 D74 3.12569 0.00000 0.00000 0.00008 0.00008 3.12577 D75 -2.68731 0.00000 0.00000 -0.00004 -0.00004 -2.68735 D76 0.44421 0.00000 0.00000 -0.00013 -0.00013 0.44409 D77 -1.94926 -0.00001 0.00000 0.00005 0.00005 -1.94921 D78 1.20247 0.00000 0.00000 0.00007 0.00007 1.20254 D79 0.00554 0.00000 0.00000 0.00012 0.00012 0.00566 D80 -3.12591 0.00000 0.00000 0.00014 0.00014 -3.12578 D81 2.68663 0.00000 0.00000 0.00072 0.00072 2.68735 D82 -0.44483 0.00000 0.00000 0.00074 0.00074 -0.44409 D83 -0.00919 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D84 3.12438 0.00000 0.00000 -0.00003 -0.00003 3.12435 D85 0.00930 0.00000 0.00000 -0.00009 -0.00009 0.00921 D86 -3.12432 0.00000 0.00000 -0.00003 -0.00003 -3.12435 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003051 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-7.806967D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP82|Freq|RAM1|ZDO|C10H10O3|SB4510|04-Dec- 2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq| |Endo TS optimization and freq. computation||0,1|C,1.5362777018,-1.033 2262421,0.6969857234|C,1.535010439,-1.0329934399,-0.7002164602|C,0.374 7884482,-1.4359181211,-1.3577091595|C,-0.4882639331,-2.4948303715,-0.7 613618752|C,-0.4860970285,-2.4959857363,0.7614954357|C,0.3774201194,-1 .4367535559,1.3565028784|C,-0.8709609771,0.204237645,0.7047580367|C,-0 .8713876635,0.2052949802,-0.7037222476|C,-0.0335268763,1.3572275859,-1 .1383792815|O,0.4602272155,2.0218870004,0.0016216066|C,-0.0331090835,1 .3555510887,1.1408527007|O,0.2897376409,1.8258266493,-2.2180580274|O,0 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MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 18:03:09 2013.