Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride \Maleic_ts_opt_A1 Default route: MaxDisk=10GB --------------------------------------- # opt=(calcfc,ts) am1 geom=connectivity --------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.1342 1.37052 1.35548 C 0.66347 2.30654 0.69839 H -0.03069 1.21159 2.44129 H 1.39094 2.91499 1.25467 C 0.66347 2.30654 -0.69839 C -0.1342 1.37052 -1.35548 H 1.39094 2.91499 -1.25467 H -0.03069 1.21159 -2.44129 C -1.43892 0.96584 0.76104 H -2.21548 1.69294 1.13056 H -1.74497 -0.04488 1.14599 C -1.43892 0.96584 -0.76104 H -2.21548 1.69294 -1.13056 H -1.74497 -0.04488 -1.14599 C 1.0999 -0.29208 0.70503 C 1.0999 -0.29208 -0.70503 H 1.90842 0.06584 1.34686 H 1.90842 0.06584 -1.34686 C 0.23844 -1.42503 -1.13982 C 0.23844 -1.42503 1.13982 O -0.27388 -2.07728 0. O -0.09811 -1.88576 2.21879 O -0.09811 -1.88576 -2.21879 Add virtual bond connecting atoms C15 and C1 Dist= 4.10D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1023 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1703 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.3968 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.0995 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.4898 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.1703 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1262 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.124 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1262 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.124 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(15,20) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4844 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.6917 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 92.7352 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 115.8574 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 97.5491 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 99.8061 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 120.7686 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 118.1161 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 120.3943 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 118.1161 calculate D2E/DX2 analytically ! ! A11 A(2,5,7) 120.3943 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7686 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 120.4844 calculate D2E/DX2 analytically ! ! A14 A(5,6,12) 119.6917 calculate D2E/DX2 analytically ! ! A15 A(5,6,16) 92.7352 calculate D2E/DX2 analytically ! ! A16 A(8,6,12) 115.8574 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 97.5491 calculate D2E/DX2 analytically ! ! A18 A(12,6,16) 99.8061 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 107.3136 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.247 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 113.5163 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2865 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.1546 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.0277 calculate D2E/DX2 analytically ! ! A25 A(6,12,9) 113.5163 calculate D2E/DX2 analytically ! ! A26 A(6,12,13) 107.3136 calculate D2E/DX2 analytically ! ! A27 A(6,12,14) 110.247 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.1546 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.0277 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2865 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 107.4396 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 89.6433 calculate D2E/DX2 analytically ! ! A33 A(1,15,20) 99.5835 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9754 calculate D2E/DX2 analytically ! ! A35 A(16,15,20) 106.9873 calculate D2E/DX2 analytically ! ! A36 A(17,15,20) 120.4057 calculate D2E/DX2 analytically ! ! A37 A(6,16,15) 107.4396 calculate D2E/DX2 analytically ! ! A38 A(6,16,18) 89.6433 calculate D2E/DX2 analytically ! ! A39 A(6,16,19) 99.5835 calculate D2E/DX2 analytically ! ! A40 A(15,16,18) 125.9754 calculate D2E/DX2 analytically ! ! A41 A(15,16,19) 106.9873 calculate D2E/DX2 analytically ! ! A42 A(18,16,19) 120.4057 calculate D2E/DX2 analytically ! ! A43 A(16,19,21) 109.05 calculate D2E/DX2 analytically ! ! A44 A(16,19,23) 134.8503 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.0995 calculate D2E/DX2 analytically ! ! A46 A(15,20,21) 109.05 calculate D2E/DX2 analytically ! ! A47 A(15,20,22) 134.8503 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 116.0995 calculate D2E/DX2 analytically ! ! A49 A(19,21,20) 107.9171 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -1.3475 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 168.9618 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,4) 155.3232 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -34.3674 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,4) -101.7608 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,5) 68.5485 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -87.8083 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 156.8459 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 32.8867 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 69.9051 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -45.4407 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -169.3999 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 173.3155 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 57.9697 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -65.9895 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -59.367 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) 68.4976 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,20) -170.6891 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) 179.391 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -52.7444 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,20) 68.0689 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) 61.3973 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,17) -170.7381 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,20) -49.9248 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) -170.3471 calculate D2E/DX2 analytically ! ! D27 D(4,2,5,6) 170.3471 calculate D2E/DX2 analytically ! ! D28 D(4,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,8) -168.9618 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,12) 34.3674 calculate D2E/DX2 analytically ! ! D31 D(2,5,6,16) -68.5485 calculate D2E/DX2 analytically ! ! D32 D(7,5,6,8) 1.3475 calculate D2E/DX2 analytically ! ! D33 D(7,5,6,12) -155.3232 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,16) 101.7608 calculate D2E/DX2 analytically ! ! D35 D(5,6,12,9) -32.8867 calculate D2E/DX2 analytically ! ! D36 D(5,6,12,13) 87.8083 calculate D2E/DX2 analytically ! ! D37 D(5,6,12,14) -156.8459 calculate D2E/DX2 analytically ! ! D38 D(8,6,12,9) 169.3999 calculate D2E/DX2 analytically ! ! D39 D(8,6,12,13) -69.9051 calculate D2E/DX2 analytically ! ! D40 D(8,6,12,14) 45.4407 calculate D2E/DX2 analytically ! ! D41 D(16,6,12,9) 65.9895 calculate D2E/DX2 analytically ! ! D42 D(16,6,12,13) -173.3155 calculate D2E/DX2 analytically ! ! D43 D(16,6,12,14) -57.9697 calculate D2E/DX2 analytically ! ! D44 D(5,6,16,15) 59.367 calculate D2E/DX2 analytically ! ! D45 D(5,6,16,18) -68.4976 calculate D2E/DX2 analytically ! ! D46 D(5,6,16,19) 170.6891 calculate D2E/DX2 analytically ! ! D47 D(8,6,16,15) -179.391 calculate D2E/DX2 analytically ! ! D48 D(8,6,16,18) 52.7444 calculate D2E/DX2 analytically ! ! D49 D(8,6,16,19) -68.0689 calculate D2E/DX2 analytically ! ! D50 D(12,6,16,15) -61.3973 calculate D2E/DX2 analytically ! ! D51 D(12,6,16,18) 170.7381 calculate D2E/DX2 analytically ! ! D52 D(12,6,16,19) 49.9248 calculate D2E/DX2 analytically ! ! D53 D(1,9,12,6) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,12,13) -119.6518 calculate D2E/DX2 analytically ! ! D55 D(1,9,12,14) 124.0783 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,6) 119.6518 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -116.2698 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,6) -124.0783 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) 116.2698 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D62 D(1,15,16,6) 0.0 calculate D2E/DX2 analytically ! ! D63 D(1,15,16,18) 102.7071 calculate D2E/DX2 analytically ! ! D64 D(1,15,16,19) -106.1667 calculate D2E/DX2 analytically ! ! D65 D(17,15,16,6) -102.7071 calculate D2E/DX2 analytically ! ! D66 D(17,15,16,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(17,15,16,19) 151.1261 calculate D2E/DX2 analytically ! ! D68 D(20,15,16,6) 106.1667 calculate D2E/DX2 analytically ! ! D69 D(20,15,16,18) -151.1261 calculate D2E/DX2 analytically ! ! D70 D(20,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(1,15,20,21) 111.1172 calculate D2E/DX2 analytically ! ! D72 D(1,15,20,22) -69.0479 calculate D2E/DX2 analytically ! ! D73 D(16,15,20,21) -0.5606 calculate D2E/DX2 analytically ! ! D74 D(16,15,20,22) 179.2743 calculate D2E/DX2 analytically ! ! D75 D(17,15,20,21) -153.6178 calculate D2E/DX2 analytically ! ! D76 D(17,15,20,22) 26.2171 calculate D2E/DX2 analytically ! ! D77 D(6,16,19,21) -111.1172 calculate D2E/DX2 analytically ! ! D78 D(6,16,19,23) 69.0479 calculate D2E/DX2 analytically ! ! D79 D(15,16,19,21) 0.5606 calculate D2E/DX2 analytically ! ! D80 D(15,16,19,23) -179.2743 calculate D2E/DX2 analytically ! ! D81 D(18,16,19,21) 153.6178 calculate D2E/DX2 analytically ! ! D82 D(18,16,19,23) -26.2171 calculate D2E/DX2 analytically ! ! D83 D(16,19,21,20) -0.9113 calculate D2E/DX2 analytically ! ! D84 D(23,19,21,20) 178.9584 calculate D2E/DX2 analytically ! ! D85 D(15,20,21,19) 0.9113 calculate D2E/DX2 analytically ! ! D86 D(22,20,21,19) -178.9584 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134197 1.370522 1.355479 2 6 0 0.663473 2.306535 0.698385 3 1 0 -0.030690 1.211589 2.441289 4 1 0 1.390937 2.914993 1.254669 5 6 0 0.663473 2.306535 -0.698385 6 6 0 -0.134197 1.370522 -1.355479 7 1 0 1.390937 2.914993 -1.254669 8 1 0 -0.030690 1.211589 -2.441289 9 6 0 -1.438922 0.965839 0.761043 10 1 0 -2.215479 1.692935 1.130558 11 1 0 -1.744966 -0.044884 1.145988 12 6 0 -1.438922 0.965839 -0.761043 13 1 0 -2.215479 1.692935 -1.130558 14 1 0 -1.744966 -0.044884 -1.145988 15 6 0 1.099897 -0.292079 0.705031 16 6 0 1.099897 -0.292079 -0.705031 17 1 0 1.908415 0.065838 1.346858 18 1 0 1.908415 0.065838 -1.346858 19 6 0 0.238441 -1.425034 -1.139823 20 6 0 0.238441 -1.425034 1.139823 21 8 0 -0.273877 -2.077276 0.000000 22 8 0 -0.098108 -1.885758 2.218791 23 8 0 -0.098108 -1.885758 -2.218791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394335 0.000000 3 H 1.102251 2.172207 0.000000 4 H 2.172921 1.099489 2.516083 0.000000 5 C 2.393900 1.396770 3.396811 2.171139 0.000000 6 C 2.710958 2.393900 3.801502 3.394745 1.394335 7 H 3.394745 2.171139 4.310767 2.509338 1.099489 8 H 3.801502 3.396811 4.882578 4.310767 2.172207 9 C 1.489775 2.494285 2.206068 3.471451 2.889197 10 H 2.118083 2.975171 2.592877 3.809864 3.465531 11 H 2.154492 3.395600 2.489030 4.313533 3.838159 12 C 2.519075 2.889197 3.506913 3.983767 2.494285 13 H 3.258230 3.465531 4.214628 4.493214 2.975171 14 H 3.294736 3.838159 4.169655 4.935374 3.395600 15 C 2.170325 2.635015 2.560046 3.266821 2.985438 16 C 2.921118 2.985438 3.665866 3.769674 2.635015 17 H 2.423745 2.644073 2.504127 2.897234 3.279272 18 H 3.630026 3.279272 4.407145 3.892738 2.644073 19 C 3.765704 4.181419 4.455174 5.088976 3.781551 20 C 2.828516 3.781551 2.952630 4.491912 4.181419 21 O 3.707310 4.536978 4.103129 5.410042 4.536978 22 O 3.368972 4.524043 3.106060 5.118007 5.163840 23 O 4.835294 5.163840 5.595931 6.109778 4.524043 6 7 8 9 10 6 C 0.000000 7 H 2.172921 0.000000 8 H 1.102251 2.516083 0.000000 9 C 2.519075 3.983767 3.506913 0.000000 10 H 3.258230 4.493214 4.214628 1.126166 0.000000 11 H 3.294736 4.935374 4.169655 1.124014 1.800454 12 C 1.489775 3.471451 2.206068 1.522086 2.170222 13 H 2.118083 3.809864 2.592877 2.170222 2.261116 14 H 2.154492 4.313533 2.489030 2.179906 2.902423 15 C 2.921118 3.769674 3.665866 2.833919 3.887553 16 C 2.170325 3.266821 2.560046 3.190193 4.278012 17 H 3.630026 3.892738 4.407145 3.515373 4.438551 18 H 2.423745 2.897234 2.504127 4.056835 5.078537 19 C 2.828516 4.491912 2.952630 3.484697 4.571442 20 C 3.765704 5.088976 4.455174 2.945046 3.967813 21 O 3.707310 5.410042 4.103129 3.346202 4.388903 22 O 4.835294 6.109778 5.595931 3.471947 4.298204 23 O 3.368972 5.118007 3.106060 4.336911 5.339330 11 12 13 14 15 11 H 0.000000 12 C 2.179906 0.000000 13 H 2.902423 1.126166 0.000000 14 H 2.291976 1.124014 1.800454 0.000000 15 C 2.889428 3.190193 4.278012 3.403031 0.000000 16 C 3.403031 2.833919 3.887553 2.889428 1.410062 17 H 3.660574 4.056835 5.078537 4.424221 1.092588 18 H 4.424221 3.515373 4.438551 3.660574 2.234291 19 C 3.326206 2.945046 3.967813 2.416352 2.330060 20 C 2.416352 3.484697 4.571442 3.326206 1.488199 21 O 2.758262 3.346202 4.388903 2.758262 2.360350 22 O 2.692929 4.336911 5.339330 4.174050 2.503297 23 O 4.174050 3.471947 4.298204 2.692929 3.538893 16 17 18 19 20 16 C 0.000000 17 H 2.234291 0.000000 18 H 1.092588 2.693716 0.000000 19 C 1.488199 3.345907 2.248194 0.000000 20 C 2.330060 2.248194 3.345907 2.279646 0.000000 21 O 2.360350 3.342060 3.342060 1.409640 1.409640 22 O 3.538893 2.931745 4.533069 3.406732 1.220534 23 O 2.503297 4.533069 2.931745 1.220534 3.406732 21 22 23 21 O 0.000000 22 O 2.233967 0.000000 23 O 2.233967 4.437582 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134197 1.370522 1.355479 2 6 0 0.663473 2.306535 0.698385 3 1 0 -0.030690 1.211589 2.441289 4 1 0 1.390937 2.914993 1.254669 5 6 0 0.663473 2.306535 -0.698385 6 6 0 -0.134197 1.370522 -1.355479 7 1 0 1.390937 2.914993 -1.254669 8 1 0 -0.030690 1.211589 -2.441289 9 6 0 -1.438922 0.965839 0.761043 10 1 0 -2.215479 1.692935 1.130558 11 1 0 -1.744966 -0.044884 1.145988 12 6 0 -1.438922 0.965839 -0.761043 13 1 0 -2.215479 1.692935 -1.130558 14 1 0 -1.744966 -0.044884 -1.145988 15 6 0 1.099897 -0.292079 0.705031 16 6 0 1.099897 -0.292079 -0.705031 17 1 0 1.908415 0.065838 1.346858 18 1 0 1.908415 0.065838 -1.346858 19 6 0 0.238441 -1.425034 -1.139823 20 6 0 0.238441 -1.425034 1.139823 21 8 0 -0.273877 -2.077276 0.000000 22 8 0 -0.098108 -1.885758 2.218791 23 8 0 -0.098108 -1.885758 -2.218791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200685 0.8809158 0.6754541 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 470.5638356129 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= 26 Cut=1.00D-07 Err=1.04D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.504198256072E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893565. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 36 RMS=1.28D-02 Max=9.99D-02 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.69D-03 Max=3.84D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=6.43D-04 Max=6.67D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.27D-04 Max=1.87D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=2.82D-05 Max=4.44D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=6.39D-06 Max=9.45D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=1.68D-06 Max=1.64D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 36 RMS=4.04D-07 Max=5.32D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 25 RMS=7.63D-08 Max=1.12D-06 NDo= 39 LinEq1: Iter= 9 NonCon= 3 RMS=1.49D-08 Max=1.73D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=2.41D-09 Max=2.49D-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 -- -1.55556 -1.45668 -1.44457 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83226 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59051 -0.58328 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48021 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34276 Alpha virt. eigenvalues -- -0.04044 -0.02011 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09316 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13249 0.13833 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148966 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861882 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080685 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859924 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861882 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151523 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151523 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.892496 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205198 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205198 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829392 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829392 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677299 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677299 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264543 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263264 Mulliken charges: 1 1 C -0.080685 2 C -0.148966 3 H 0.138118 4 H 0.140076 5 C -0.148966 6 C -0.080685 7 H 0.140076 8 H 0.138118 9 C -0.151523 10 H 0.102900 11 H 0.107504 12 C -0.151523 13 H 0.102900 14 H 0.107504 15 C -0.205198 16 C -0.205198 17 H 0.170608 18 H 0.170608 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057433 2 C -0.008889 5 C -0.008889 6 C 0.057433 9 C 0.058881 12 C 0.058881 15 C -0.034590 16 C -0.034590 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 APT charges: 1 1 C -0.080685 2 C -0.148966 3 H 0.138118 4 H 0.140076 5 C -0.148966 6 C -0.080685 7 H 0.140076 8 H 0.138118 9 C -0.151523 10 H 0.102900 11 H 0.107504 12 C -0.151523 13 H 0.102900 14 H 0.107504 15 C -0.205198 16 C -0.205198 17 H 0.170608 18 H 0.170608 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057433 2 C -0.008889 5 C -0.008889 6 C 0.057433 9 C 0.058881 12 C 0.058881 15 C -0.034590 16 C -0.034590 19 C 0.322701 20 C 0.322701 21 O -0.264543 22 O -0.263264 23 O -0.263264 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7791 Y= 5.2716 Z= 0.0000 Tot= 5.5638 N-N= 4.705638356129D+02 E-N=-8.432790276790D+02 KE=-4.715060110148D+01 Symmetry A' KE=-2.851021512972D+01 Symmetry A" KE=-1.864038597176D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.678 8.103 87.608 0.000 0.000 117.858 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 -0.000024978 -0.000050285 0.000026016 2 6 0.000039745 0.000043862 -0.000037967 3 1 -0.000002345 0.000002867 0.000000671 4 1 0.000001007 -0.000000179 -0.000000961 5 6 0.000039745 0.000043862 0.000037967 6 6 -0.000024978 -0.000050285 -0.000026016 7 1 0.000001007 -0.000000179 0.000000961 8 1 -0.000002345 0.000002867 -0.000000671 9 6 0.000002820 -0.000000719 -0.000001543 10 1 -0.000000998 -0.000001870 0.000002512 11 1 0.000001589 -0.000001580 -0.000002077 12 6 0.000002820 -0.000000719 0.000001543 13 1 -0.000000998 -0.000001870 -0.000002512 14 1 0.000001589 -0.000001580 0.000002077 15 6 -0.000003430 -0.000004114 0.000076670 16 6 -0.000003430 -0.000004114 -0.000076670 17 1 -0.000011892 0.000012703 0.000004128 18 1 -0.000011892 0.000012703 -0.000004128 19 6 -0.000001521 -0.000003353 0.000007627 20 6 -0.000001521 -0.000003353 -0.000007627 21 8 -0.000004346 0.000009219 0.000000000 22 8 0.000002175 -0.000001942 -0.000000647 23 8 0.000002175 -0.000001942 0.000000647 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076670 RMS 0.000020977 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066927 RMS 0.000009785 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 --- -0.06894 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02719 0.03329 0.03390 Eigenvalues --- 0.03488 0.03513 0.03671 0.03788 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06517 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12005 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25816 Eigenvalues --- 0.30816 0.31428 0.31613 0.32105 0.33623 Eigenvalues --- 0.34301 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37292 0.38077 0.38877 0.39481 0.40229 Eigenvalues --- 0.40623 0.43481 0.50261 0.53264 0.60948 Eigenvalues --- 0.67511 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R11 R4 R17 D67 D69 1 0.56838 0.56838 -0.14905 0.13626 -0.13626 R1 R7 R6 D4 D30 1 -0.13098 -0.13098 0.12990 0.11393 -0.11393 RFO step: Lambda0=2.470657919D-08 Lambda=-7.62791401D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011705 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63491 0.00007 0.00000 0.00008 0.00008 2.63499 R2 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R3 2.81527 0.00000 0.00000 -0.00002 -0.00002 2.81524 R4 4.10132 -0.00002 0.00000 0.00013 0.00013 4.10145 R5 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R6 2.63951 -0.00001 0.00000 -0.00002 -0.00002 2.63950 R7 2.63491 0.00007 0.00000 0.00008 0.00008 2.63499 R8 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 2.81527 0.00000 0.00000 -0.00002 -0.00002 2.81524 R11 4.10132 -0.00002 0.00000 0.00013 0.00013 4.10145 R12 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R13 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R14 2.87633 0.00000 0.00000 -0.00001 -0.00001 2.87632 R15 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R16 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R17 2.66463 0.00006 0.00000 0.00009 0.00009 2.66472 R18 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R19 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R20 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R21 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R22 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R23 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R24 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A2 2.08901 0.00000 0.00000 0.00005 0.00005 2.08907 A3 1.61854 0.00000 0.00000 -0.00001 -0.00001 1.61852 A4 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A5 1.70255 0.00000 0.00000 0.00008 0.00008 1.70263 A6 1.74195 -0.00001 0.00000 -0.00011 -0.00011 1.74184 A7 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A8 2.06151 0.00000 0.00000 0.00000 0.00000 2.06152 A9 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A10 2.06151 0.00000 0.00000 0.00000 0.00000 2.06152 A11 2.10128 0.00000 0.00000 0.00001 0.00001 2.10129 A12 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A13 2.10285 0.00000 0.00000 -0.00004 -0.00004 2.10281 A14 2.08901 0.00000 0.00000 0.00005 0.00005 2.08907 A15 1.61854 0.00000 0.00000 -0.00001 -0.00001 1.61852 A16 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A17 1.70255 0.00000 0.00000 0.00008 0.00008 1.70263 A18 1.74195 -0.00001 0.00000 -0.00011 -0.00011 1.74184 A19 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A20 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A21 1.98123 0.00001 0.00000 0.00002 0.00002 1.98125 A22 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A23 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A24 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92031 A25 1.98123 0.00001 0.00000 0.00002 0.00002 1.98125 A26 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A27 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A28 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A29 1.92034 0.00000 0.00000 -0.00004 -0.00004 1.92031 A30 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A31 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87516 A32 1.56457 -0.00001 0.00000 -0.00034 -0.00034 1.56423 A33 1.73806 0.00001 0.00000 0.00010 0.00010 1.73816 A34 2.19869 0.00001 0.00000 0.00009 0.00009 2.19878 A35 1.86728 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A36 2.10148 0.00000 0.00000 0.00008 0.00008 2.10155 A37 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87516 A38 1.56457 -0.00001 0.00000 -0.00034 -0.00034 1.56423 A39 1.73806 0.00001 0.00000 0.00010 0.00010 1.73816 A40 2.19869 0.00001 0.00000 0.00009 0.00009 2.19878 A41 1.86728 -0.00001 0.00000 -0.00002 -0.00002 1.86726 A42 2.10148 0.00000 0.00000 0.00008 0.00008 2.10155 A43 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A44 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A45 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A46 1.90328 0.00000 0.00000 0.00002 0.00002 1.90330 A47 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A48 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A49 1.88351 0.00001 0.00000 0.00000 0.00000 1.88351 D1 -0.02352 0.00000 0.00000 0.00010 0.00010 -0.02342 D2 2.94894 0.00000 0.00000 0.00010 0.00010 2.94904 D3 2.71090 0.00000 0.00000 0.00014 0.00014 2.71104 D4 -0.59982 0.00000 0.00000 0.00015 0.00015 -0.59968 D5 -1.77606 0.00000 0.00000 0.00002 0.00002 -1.77605 D6 1.19640 0.00000 0.00000 0.00002 0.00002 1.19642 D7 -1.53254 0.00000 0.00000 -0.00020 -0.00020 -1.53274 D8 2.73748 0.00000 0.00000 -0.00018 -0.00018 2.73730 D9 0.57398 0.00000 0.00000 -0.00013 -0.00013 0.57385 D10 1.22007 0.00000 0.00000 -0.00017 -0.00017 1.21990 D11 -0.79309 0.00000 0.00000 -0.00015 -0.00015 -0.79324 D12 -2.95659 0.00000 0.00000 -0.00010 -0.00010 -2.95669 D13 3.02493 0.00000 0.00000 -0.00013 -0.00013 3.02479 D14 1.01176 0.00000 0.00000 -0.00012 -0.00012 1.01165 D15 -1.15173 0.00000 0.00000 -0.00007 -0.00007 -1.15180 D16 -1.03615 0.00000 0.00000 0.00000 0.00000 -1.03615 D17 1.19551 0.00000 0.00000 -0.00004 -0.00004 1.19547 D18 -2.97909 0.00000 0.00000 -0.00002 -0.00002 -2.97911 D19 3.13096 0.00000 0.00000 0.00002 0.00002 3.13099 D20 -0.92056 0.00000 0.00000 -0.00001 -0.00001 -0.92058 D21 1.18803 0.00000 0.00000 0.00001 0.00001 1.18804 D22 1.07159 0.00000 0.00000 0.00003 0.00003 1.07162 D23 -2.97994 0.00000 0.00000 -0.00001 -0.00001 -2.97995 D24 -0.87135 0.00000 0.00000 0.00002 0.00002 -0.87134 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D27 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.94894 0.00000 0.00000 -0.00010 -0.00010 -2.94904 D30 0.59982 0.00000 0.00000 -0.00015 -0.00015 0.59968 D31 -1.19640 0.00000 0.00000 -0.00002 -0.00002 -1.19642 D32 0.02352 0.00000 0.00000 -0.00010 -0.00010 0.02342 D33 -2.71090 0.00000 0.00000 -0.00014 -0.00014 -2.71104 D34 1.77606 0.00000 0.00000 -0.00002 -0.00002 1.77605 D35 -0.57398 0.00000 0.00000 0.00013 0.00013 -0.57385 D36 1.53254 0.00000 0.00000 0.00020 0.00020 1.53274 D37 -2.73748 0.00000 0.00000 0.00018 0.00018 -2.73730 D38 2.95659 0.00000 0.00000 0.00010 0.00010 2.95669 D39 -1.22007 0.00000 0.00000 0.00017 0.00017 -1.21990 D40 0.79309 0.00000 0.00000 0.00015 0.00015 0.79324 D41 1.15173 0.00000 0.00000 0.00007 0.00007 1.15180 D42 -3.02493 0.00000 0.00000 0.00013 0.00013 -3.02479 D43 -1.01176 0.00000 0.00000 0.00012 0.00012 -1.01165 D44 1.03615 0.00000 0.00000 0.00000 0.00000 1.03615 D45 -1.19551 0.00000 0.00000 0.00004 0.00004 -1.19547 D46 2.97909 0.00000 0.00000 0.00002 0.00002 2.97911 D47 -3.13096 0.00000 0.00000 -0.00002 -0.00002 -3.13099 D48 0.92056 0.00000 0.00000 0.00001 0.00001 0.92058 D49 -1.18803 0.00000 0.00000 -0.00001 -0.00001 -1.18804 D50 -1.07159 0.00000 0.00000 -0.00003 -0.00003 -1.07162 D51 2.97994 0.00000 0.00000 0.00001 0.00001 2.97995 D52 0.87135 0.00000 0.00000 -0.00002 -0.00002 0.87134 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.08832 0.00000 0.00000 -0.00006 -0.00006 -2.08838 D55 2.16558 0.00000 0.00000 -0.00004 -0.00004 2.16554 D56 2.08832 0.00000 0.00000 0.00006 0.00006 2.08838 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.02929 0.00000 0.00000 0.00003 0.00003 -2.02927 D59 -2.16558 0.00000 0.00000 0.00004 0.00004 -2.16554 D60 2.02929 0.00000 0.00000 -0.00003 -0.00003 2.02927 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 1.79258 -0.00001 0.00000 -0.00042 -0.00042 1.79216 D64 -1.85296 0.00000 0.00000 -0.00010 -0.00010 -1.85306 D65 -1.79258 0.00001 0.00000 0.00042 0.00042 -1.79216 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.63765 0.00000 0.00000 0.00032 0.00032 2.63797 D68 1.85296 0.00000 0.00000 0.00010 0.00010 1.85306 D69 -2.63765 0.00000 0.00000 -0.00032 -0.00032 -2.63797 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 1.93936 0.00000 0.00000 -0.00012 -0.00012 1.93924 D72 -1.20511 0.00000 0.00000 -0.00016 -0.00016 -1.20527 D73 -0.00978 0.00000 0.00000 -0.00014 -0.00014 -0.00992 D74 3.12893 0.00000 0.00000 -0.00018 -0.00018 3.12875 D75 -2.68114 -0.00001 0.00000 -0.00045 -0.00045 -2.68159 D76 0.45757 0.00000 0.00000 -0.00049 -0.00049 0.45709 D77 -1.93936 0.00000 0.00000 0.00012 0.00012 -1.93924 D78 1.20511 0.00000 0.00000 0.00016 0.00016 1.20527 D79 0.00978 0.00000 0.00000 0.00014 0.00014 0.00992 D80 -3.12893 0.00000 0.00000 0.00018 0.00018 -3.12875 D81 2.68114 0.00001 0.00000 0.00045 0.00045 2.68159 D82 -0.45757 0.00000 0.00000 0.00049 0.00049 -0.45709 D83 -0.01590 0.00000 0.00000 -0.00023 -0.00023 -0.01613 D84 3.12341 0.00000 0.00000 -0.00026 -0.00026 3.12316 D85 0.01590 0.00000 0.00000 0.00023 0.00023 0.01613 D86 -3.12341 0.00000 0.00000 0.00026 0.00026 -3.12316 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-2.578628D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1023 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1703 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3968 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3943 -DE/DX = 0.0001 ! ! R8 R(5,7) 1.0995 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(6,12) 1.4898 -DE/DX = 0.0 ! ! R11 R(6,16) 2.1703 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1262 -DE/DX = 0.0 ! ! R13 R(9,11) 1.124 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1262 -DE/DX = 0.0 ! ! R16 R(12,14) 1.124 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4101 -DE/DX = 0.0001 ! ! R18 R(15,17) 1.0926 -DE/DX = 0.0 ! ! R19 R(15,20) 1.4882 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(16,19) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4096 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2205 -DE/DX = 0.0 ! ! R24 R(20,21) 1.4096 -DE/DX = 0.0 ! ! R25 R(20,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4844 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.6917 -DE/DX = 0.0 ! ! A3 A(2,1,15) 92.7352 -DE/DX = 0.0 ! ! A4 A(3,1,9) 115.8574 -DE/DX = 0.0 ! ! A5 A(3,1,15) 97.5491 -DE/DX = 0.0 ! ! A6 A(9,1,15) 99.8061 -DE/DX = 0.0 ! ! A7 A(1,2,4) 120.7686 -DE/DX = 0.0 ! ! A8 A(1,2,5) 118.1161 -DE/DX = 0.0 ! ! A9 A(4,2,5) 120.3943 -DE/DX = 0.0 ! ! A10 A(2,5,6) 118.1161 -DE/DX = 0.0 ! ! A11 A(2,5,7) 120.3943 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7686 -DE/DX = 0.0 ! ! A13 A(5,6,8) 120.4844 -DE/DX = 0.0 ! ! A14 A(5,6,12) 119.6917 -DE/DX = 0.0 ! ! A15 A(5,6,16) 92.7352 -DE/DX = 0.0 ! ! A16 A(8,6,12) 115.8574 -DE/DX = 0.0 ! ! A17 A(8,6,16) 97.5491 -DE/DX = 0.0 ! ! A18 A(12,6,16) 99.8061 -DE/DX = 0.0 ! ! A19 A(1,9,10) 107.3136 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.247 -DE/DX = 0.0 ! ! A21 A(1,9,12) 113.5163 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2865 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.1546 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.0277 -DE/DX = 0.0 ! ! A25 A(6,12,9) 113.5163 -DE/DX = 0.0 ! ! A26 A(6,12,13) 107.3136 -DE/DX = 0.0 ! ! A27 A(6,12,14) 110.247 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.1546 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.0277 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2865 -DE/DX = 0.0 ! ! A31 A(1,15,16) 107.4396 -DE/DX = 0.0 ! ! A32 A(1,15,17) 89.6433 -DE/DX = 0.0 ! ! A33 A(1,15,20) 99.5835 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9754 -DE/DX = 0.0 ! ! A35 A(16,15,20) 106.9873 -DE/DX = 0.0 ! ! A36 A(17,15,20) 120.4057 -DE/DX = 0.0 ! ! A37 A(6,16,15) 107.4396 -DE/DX = 0.0 ! ! A38 A(6,16,18) 89.6433 -DE/DX = 0.0 ! ! A39 A(6,16,19) 99.5835 -DE/DX = 0.0 ! ! A40 A(15,16,18) 125.9754 -DE/DX = 0.0 ! ! A41 A(15,16,19) 106.9873 -DE/DX = 0.0 ! ! A42 A(18,16,19) 120.4057 -DE/DX = 0.0 ! ! A43 A(16,19,21) 109.05 -DE/DX = 0.0 ! ! A44 A(16,19,23) 134.8503 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.0995 -DE/DX = 0.0 ! ! A46 A(15,20,21) 109.05 -DE/DX = 0.0 ! ! A47 A(15,20,22) 134.8503 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.0995 -DE/DX = 0.0 ! ! A49 A(19,21,20) 107.9171 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -1.3475 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 168.9618 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 155.3232 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -34.3674 -DE/DX = 0.0 ! ! D5 D(15,1,2,4) -101.7608 -DE/DX = 0.0 ! ! D6 D(15,1,2,5) 68.5485 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -87.8083 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 156.8459 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 32.8867 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 69.9051 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -45.4407 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -169.3999 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 173.3155 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 57.9697 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -65.9895 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -59.367 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) 68.4976 -DE/DX = 0.0 ! ! D18 D(2,1,15,20) -170.6891 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) 179.391 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -52.7444 -DE/DX = 0.0 ! ! D21 D(3,1,15,20) 68.0689 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) 61.3973 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) -170.7381 -DE/DX = 0.0 ! ! D24 D(9,1,15,20) -49.9248 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) -170.3471 -DE/DX = 0.0 ! ! D27 D(4,2,5,6) 170.3471 -DE/DX = 0.0 ! ! D28 D(4,2,5,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,5,6,8) -168.9618 -DE/DX = 0.0 ! ! D30 D(2,5,6,12) 34.3674 -DE/DX = 0.0 ! ! D31 D(2,5,6,16) -68.5485 -DE/DX = 0.0 ! ! D32 D(7,5,6,8) 1.3475 -DE/DX = 0.0 ! ! D33 D(7,5,6,12) -155.3232 -DE/DX = 0.0 ! ! D34 D(7,5,6,16) 101.7608 -DE/DX = 0.0 ! ! D35 D(5,6,12,9) -32.8867 -DE/DX = 0.0 ! ! D36 D(5,6,12,13) 87.8083 -DE/DX = 0.0 ! ! D37 D(5,6,12,14) -156.8459 -DE/DX = 0.0 ! ! D38 D(8,6,12,9) 169.3999 -DE/DX = 0.0 ! ! D39 D(8,6,12,13) -69.9051 -DE/DX = 0.0 ! ! D40 D(8,6,12,14) 45.4407 -DE/DX = 0.0 ! ! D41 D(16,6,12,9) 65.9895 -DE/DX = 0.0 ! ! D42 D(16,6,12,13) -173.3155 -DE/DX = 0.0 ! ! D43 D(16,6,12,14) -57.9697 -DE/DX = 0.0 ! ! D44 D(5,6,16,15) 59.367 -DE/DX = 0.0 ! ! D45 D(5,6,16,18) -68.4976 -DE/DX = 0.0 ! ! D46 D(5,6,16,19) 170.6891 -DE/DX = 0.0 ! ! D47 D(8,6,16,15) -179.391 -DE/DX = 0.0 ! ! D48 D(8,6,16,18) 52.7444 -DE/DX = 0.0 ! ! D49 D(8,6,16,19) -68.0689 -DE/DX = 0.0 ! ! D50 D(12,6,16,15) -61.3973 -DE/DX = 0.0 ! ! D51 D(12,6,16,18) 170.7381 -DE/DX = 0.0 ! ! D52 D(12,6,16,19) 49.9248 -DE/DX = 0.0 ! ! D53 D(1,9,12,6) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,12,13) -119.6518 -DE/DX = 0.0 ! ! D55 D(1,9,12,14) 124.0783 -DE/DX = 0.0 ! ! D56 D(10,9,12,6) 119.6518 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -116.2698 -DE/DX = 0.0 ! ! D59 D(11,9,12,6) -124.0783 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) 116.2698 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D62 D(1,15,16,6) 0.0 -DE/DX = 0.0 ! ! D63 D(1,15,16,18) 102.7071 -DE/DX = 0.0 ! ! D64 D(1,15,16,19) -106.1667 -DE/DX = 0.0 ! ! D65 D(17,15,16,6) -102.7071 -DE/DX = 0.0 ! ! D66 D(17,15,16,18) 0.0 -DE/DX = 0.0 ! ! D67 D(17,15,16,19) 151.1261 -DE/DX = 0.0 ! ! D68 D(20,15,16,6) 106.1667 -DE/DX = 0.0 ! ! D69 D(20,15,16,18) -151.1261 -DE/DX = 0.0 ! ! D70 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D71 D(1,15,20,21) 111.1172 -DE/DX = 0.0 ! ! D72 D(1,15,20,22) -69.0479 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) -0.5606 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) 179.2743 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -153.6178 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) 26.2171 -DE/DX = 0.0 ! ! D77 D(6,16,19,21) -111.1172 -DE/DX = 0.0 ! ! D78 D(6,16,19,23) 69.0479 -DE/DX = 0.0 ! ! D79 D(15,16,19,21) 0.5606 -DE/DX = 0.0 ! ! D80 D(15,16,19,23) -179.2743 -DE/DX = 0.0 ! ! D81 D(18,16,19,21) 153.6178 -DE/DX = 0.0 ! ! D82 D(18,16,19,23) -26.2171 -DE/DX = 0.0 ! ! D83 D(16,19,21,20) -0.9113 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 178.9584 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) 0.9113 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -178.9584 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134197 1.370522 1.355479 2 6 0 0.663473 2.306535 0.698385 3 1 0 -0.030690 1.211589 2.441289 4 1 0 1.390937 2.914993 1.254669 5 6 0 0.663473 2.306535 -0.698385 6 6 0 -0.134197 1.370522 -1.355479 7 1 0 1.390937 2.914993 -1.254669 8 1 0 -0.030690 1.211589 -2.441289 9 6 0 -1.438922 0.965839 0.761043 10 1 0 -2.215479 1.692935 1.130558 11 1 0 -1.744966 -0.044884 1.145988 12 6 0 -1.438922 0.965839 -0.761043 13 1 0 -2.215479 1.692935 -1.130558 14 1 0 -1.744966 -0.044884 -1.145988 15 6 0 1.099897 -0.292079 0.705031 16 6 0 1.099897 -0.292079 -0.705031 17 1 0 1.908415 0.065838 1.346858 18 1 0 1.908415 0.065838 -1.346858 19 6 0 0.238441 -1.425034 -1.139823 20 6 0 0.238441 -1.425034 1.139823 21 8 0 -0.273877 -2.077276 0.000000 22 8 0 -0.098108 -1.885758 2.218791 23 8 0 -0.098108 -1.885758 -2.218791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394335 0.000000 3 H 1.102251 2.172207 0.000000 4 H 2.172921 1.099489 2.516083 0.000000 5 C 2.393900 1.396770 3.396811 2.171139 0.000000 6 C 2.710958 2.393900 3.801502 3.394745 1.394335 7 H 3.394745 2.171139 4.310767 2.509338 1.099489 8 H 3.801502 3.396811 4.882578 4.310767 2.172207 9 C 1.489775 2.494285 2.206068 3.471451 2.889197 10 H 2.118083 2.975171 2.592877 3.809864 3.465531 11 H 2.154492 3.395600 2.489030 4.313533 3.838159 12 C 2.519075 2.889197 3.506913 3.983767 2.494285 13 H 3.258230 3.465531 4.214628 4.493214 2.975171 14 H 3.294736 3.838159 4.169655 4.935374 3.395600 15 C 2.170325 2.635015 2.560046 3.266821 2.985438 16 C 2.921118 2.985438 3.665866 3.769674 2.635015 17 H 2.423745 2.644073 2.504127 2.897234 3.279272 18 H 3.630026 3.279272 4.407145 3.892738 2.644073 19 C 3.765704 4.181419 4.455174 5.088976 3.781551 20 C 2.828516 3.781551 2.952630 4.491912 4.181419 21 O 3.707310 4.536978 4.103129 5.410042 4.536978 22 O 3.368972 4.524043 3.106060 5.118007 5.163840 23 O 4.835294 5.163840 5.595931 6.109778 4.524043 6 7 8 9 10 6 C 0.000000 7 H 2.172921 0.000000 8 H 1.102251 2.516083 0.000000 9 C 2.519075 3.983767 3.506913 0.000000 10 H 3.258230 4.493214 4.214628 1.126166 0.000000 11 H 3.294736 4.935374 4.169655 1.124014 1.800454 12 C 1.489775 3.471451 2.206068 1.522086 2.170222 13 H 2.118083 3.809864 2.592877 2.170222 2.261116 14 H 2.154492 4.313533 2.489030 2.179906 2.902423 15 C 2.921118 3.769674 3.665866 2.833919 3.887553 16 C 2.170325 3.266821 2.560046 3.190193 4.278012 17 H 3.630026 3.892738 4.407145 3.515373 4.438551 18 H 2.423745 2.897234 2.504127 4.056835 5.078537 19 C 2.828516 4.491912 2.952630 3.484697 4.571442 20 C 3.765704 5.088976 4.455174 2.945046 3.967813 21 O 3.707310 5.410042 4.103129 3.346202 4.388903 22 O 4.835294 6.109778 5.595931 3.471947 4.298204 23 O 3.368972 5.118007 3.106060 4.336911 5.339330 11 12 13 14 15 11 H 0.000000 12 C 2.179906 0.000000 13 H 2.902423 1.126166 0.000000 14 H 2.291976 1.124014 1.800454 0.000000 15 C 2.889428 3.190193 4.278012 3.403031 0.000000 16 C 3.403031 2.833919 3.887553 2.889428 1.410062 17 H 3.660574 4.056835 5.078537 4.424221 1.092588 18 H 4.424221 3.515373 4.438551 3.660574 2.234291 19 C 3.326206 2.945046 3.967813 2.416352 2.330060 20 C 2.416352 3.484697 4.571442 3.326206 1.488199 21 O 2.758262 3.346202 4.388903 2.758262 2.360350 22 O 2.692929 4.336911 5.339330 4.174050 2.503297 23 O 4.174050 3.471947 4.298204 2.692929 3.538893 16 17 18 19 20 16 C 0.000000 17 H 2.234291 0.000000 18 H 1.092588 2.693716 0.000000 19 C 1.488199 3.345907 2.248194 0.000000 20 C 2.330060 2.248194 3.345907 2.279646 0.000000 21 O 2.360350 3.342060 3.342060 1.409640 1.409640 22 O 3.538893 2.931745 4.533069 3.406732 1.220534 23 O 2.503297 4.533069 2.931745 1.220534 3.406732 21 22 23 21 O 0.000000 22 O 2.233967 0.000000 23 O 2.233967 4.437582 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134197 1.370522 1.355479 2 6 0 0.663473 2.306535 0.698385 3 1 0 -0.030690 1.211589 2.441289 4 1 0 1.390937 2.914993 1.254669 5 6 0 0.663473 2.306535 -0.698385 6 6 0 -0.134197 1.370522 -1.355479 7 1 0 1.390937 2.914993 -1.254669 8 1 0 -0.030690 1.211589 -2.441289 9 6 0 -1.438922 0.965839 0.761043 10 1 0 -2.215479 1.692935 1.130558 11 1 0 -1.744966 -0.044884 1.145988 12 6 0 -1.438922 0.965839 -0.761043 13 1 0 -2.215479 1.692935 -1.130558 14 1 0 -1.744966 -0.044884 -1.145988 15 6 0 1.099897 -0.292079 0.705031 16 6 0 1.099897 -0.292079 -0.705031 17 1 0 1.908415 0.065838 1.346858 18 1 0 1.908415 0.065838 -1.346858 19 6 0 0.238441 -1.425034 -1.139823 20 6 0 0.238441 -1.425034 1.139823 21 8 0 -0.273877 -2.077276 0.000000 22 8 0 -0.098108 -1.885758 2.218791 23 8 0 -0.098108 -1.885758 -2.218791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200685 0.8809158 0.6754541 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C10H10O3|STH13|08-Dec-2015 |0||# opt=(calcfc,ts) am1 geom=connectivity||Title Card Required||0,1| C,-0.134197,1.370522,1.355479|C,0.663473,2.306535,0.698385|H,-0.03069, 1.211589,2.441289|H,1.390937,2.914993,1.254669|C,0.663473,2.306535,-0. 698385|C,-0.134197,1.370522,-1.355479|H,1.390937,2.914993,-1.254669|H, -0.03069,1.211589,-2.441289|C,-1.438922,0.965839,0.761043|H,-2.215479, 1.692935,1.130558|H,-1.744966,-0.044884,1.145988|C,-1.438922,0.965839, -0.761043|H,-2.215479,1.692935,-1.130558|H,-1.744966,-0.044884,-1.1459 88|C,1.099897,-0.292079,0.705031|C,1.099897,-0.292079,-0.705031|H,1.90 8415,0.065838,1.346858|H,1.908415,0.065838,-1.346858|C,0.238441,-1.425 034,-1.139823|C,0.238441,-1.425034,1.139823|O,-0.273877,-2.077276,0.|O ,-0.098108,-1.885758,2.218791|O,-0.098108,-1.885758,-2.218791||Version =EM64W-G09RevD.01|State=1-A'|HF=-0.0504198|RMSD=7.866e-009|RMSF=2.098e -005|Dipole=0.6999606,2.0740186,0.|Polar=0.,0.,0.,0.,0.,0.|PG=CS [SG(O 1),X(C10H10O2)]||@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:21:10 2015.