Entering Link 1 = C:\G09W\l1.exe PID= 3160. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\endo-exo\endo_opt3.chk --------------------------------------------- # opt=(ts,modredundant) am1 geom=connectivity --------------------------------------------- 1/5=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- endo_opt3 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.84596 0.69829 1.4362 C -0.84618 -0.69894 1.43591 C -1.30331 1.35721 0.29722 C -1.30363 -1.35728 0.29665 C -2.40175 0.76174 -0.51553 C -2.40172 -0.76123 -0.51608 C 0.27727 0.70428 -1.02614 C 0.27733 -0.70422 -1.02621 O 2.15488 0.00002 0.21849 C 1.46697 1.13963 -0.24328 C 1.46696 -1.1396 -0.24325 O 1.94952 2.21958 0.05779 O 1.94945 -2.21955 0.0579 H -0.14234 1.34896 -1.80254 H -0.14206 -1.34895 -1.8027 H -1.15365 -2.44431 0.1912 H -3.37639 -1.12948 -0.08884 H -2.35229 -1.14371 -1.57018 H -3.37623 1.12965 -0.08755 H -2.35281 1.14502 -1.56936 H -1.15306 2.44423 0.19221 H -0.34874 1.25384 2.24585 H -0.34916 -1.25496 2.24537 The following ModRedundant input section has been read: B 4 8 D B 3 7 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 estimate D2E/DX2 ! ! R2 R(1,3) 1.3931 estimate D2E/DX2 ! ! R3 R(1,7) 2.7064 estimate D2E/DX2 ! ! R4 R(1,22) 1.1006 estimate D2E/DX2 ! ! R5 R(2,4) 1.393 estimate D2E/DX2 ! ! R6 R(2,8) 2.7064 estimate D2E/DX2 ! ! R7 R(2,23) 1.1006 estimate D2E/DX2 ! ! R8 R(3,5) 1.4905 estimate D2E/DX2 ! ! R9 R(3,7) 2.1624 calc D2E/DXDY, step= 0.0026 ! ! R10 R(3,14) 2.3994 estimate D2E/DX2 ! ! R11 R(3,21) 1.1024 estimate D2E/DX2 ! ! R12 R(4,6) 1.4905 estimate D2E/DX2 ! ! R13 R(4,8) 2.1624 calc D2E/DXDY, step= 0.0026 ! ! R14 R(4,15) 2.3993 estimate D2E/DX2 ! ! R15 R(4,16) 1.1024 estimate D2E/DX2 ! ! R16 R(5,6) 1.523 estimate D2E/DX2 ! ! R17 R(5,7) 2.7279 estimate D2E/DX2 ! ! R18 R(5,14) 2.6657 estimate D2E/DX2 ! ! R19 R(5,19) 1.1261 estimate D2E/DX2 ! ! R20 R(5,20) 1.1224 estimate D2E/DX2 ! ! R21 R(6,8) 2.7278 estimate D2E/DX2 ! ! R22 R(6,15) 2.6659 estimate D2E/DX2 ! ! R23 R(6,17) 1.1261 estimate D2E/DX2 ! ! R24 R(6,18) 1.1224 estimate D2E/DX2 ! ! R25 R(7,8) 1.4085 estimate D2E/DX2 ! ! R26 R(7,10) 1.4892 estimate D2E/DX2 ! ! R27 R(7,14) 1.0929 estimate D2E/DX2 ! ! R28 R(7,20) 2.7215 estimate D2E/DX2 ! ! R29 R(7,21) 2.5608 estimate D2E/DX2 ! ! R30 R(8,11) 1.4892 estimate D2E/DX2 ! ! R31 R(8,15) 1.0929 estimate D2E/DX2 ! ! R32 R(8,16) 2.5608 estimate D2E/DX2 ! ! R33 R(8,18) 2.721 estimate D2E/DX2 ! ! R34 R(9,10) 1.409 estimate D2E/DX2 ! ! R35 R(9,11) 1.409 estimate D2E/DX2 ! ! R36 R(10,12) 1.2206 estimate D2E/DX2 ! ! R37 R(11,13) 1.2206 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.215 estimate D2E/DX2 ! ! A2 A(2,1,7) 90.1196 estimate D2E/DX2 ! ! A3 A(2,1,22) 120.3296 estimate D2E/DX2 ! ! A4 A(3,1,22) 120.7317 estimate D2E/DX2 ! ! A5 A(7,1,22) 118.7291 estimate D2E/DX2 ! ! A6 A(1,2,4) 118.2167 estimate D2E/DX2 ! ! A7 A(1,2,8) 90.1189 estimate D2E/DX2 ! ! A8 A(1,2,23) 120.3282 estimate D2E/DX2 ! ! A9 A(4,2,23) 120.7311 estimate D2E/DX2 ! ! A10 A(8,2,23) 118.7261 estimate D2E/DX2 ! ! A11 A(1,3,5) 119.9206 estimate D2E/DX2 ! ! A12 A(1,3,14) 123.713 estimate D2E/DX2 ! ! A13 A(1,3,21) 119.9707 estimate D2E/DX2 ! ! A14 A(5,3,21) 116.2593 estimate D2E/DX2 ! ! A15 A(14,3,21) 81.609 estimate D2E/DX2 ! ! A16 A(2,4,6) 119.9256 estimate D2E/DX2 ! ! A17 A(2,4,15) 123.708 estimate D2E/DX2 ! ! A18 A(2,4,16) 119.971 estimate D2E/DX2 ! ! A19 A(6,4,16) 116.257 estimate D2E/DX2 ! ! A20 A(15,4,16) 81.5965 estimate D2E/DX2 ! ! A21 A(3,5,6) 113.5585 estimate D2E/DX2 ! ! A22 A(3,5,19) 107.4555 estimate D2E/DX2 ! ! A23 A(3,5,20) 110.0844 estimate D2E/DX2 ! ! A24 A(6,5,7) 88.7879 estimate D2E/DX2 ! ! A25 A(6,5,14) 102.7143 estimate D2E/DX2 ! ! A26 A(6,5,19) 109.0779 estimate D2E/DX2 ! ! A27 A(6,5,20) 109.9453 estimate D2E/DX2 ! ! A28 A(7,5,19) 158.107 estimate D2E/DX2 ! ! A29 A(14,5,19) 147.6686 estimate D2E/DX2 ! ! A30 A(14,5,20) 55.5656 estimate D2E/DX2 ! ! A31 A(19,5,20) 106.4387 estimate D2E/DX2 ! ! A32 A(4,6,5) 113.5602 estimate D2E/DX2 ! ! A33 A(4,6,17) 107.4576 estimate D2E/DX2 ! ! A34 A(4,6,18) 110.0819 estimate D2E/DX2 ! ! A35 A(5,6,8) 88.8075 estimate D2E/DX2 ! ! A36 A(5,6,15) 102.7475 estimate D2E/DX2 ! ! A37 A(5,6,17) 109.078 estimate D2E/DX2 ! ! A38 A(5,6,18) 109.9444 estimate D2E/DX2 ! ! A39 A(8,6,17) 158.1009 estimate D2E/DX2 ! ! A40 A(15,6,17) 147.6344 estimate D2E/DX2 ! ! A41 A(15,6,18) 55.5495 estimate D2E/DX2 ! ! A42 A(17,6,18) 106.4381 estimate D2E/DX2 ! ! A43 A(1,7,5) 54.7007 estimate D2E/DX2 ! ! A44 A(1,7,8) 89.8769 estimate D2E/DX2 ! ! A45 A(1,7,10) 81.6005 estimate D2E/DX2 ! ! A46 A(1,7,14) 119.2277 estimate D2E/DX2 ! ! A47 A(1,7,20) 77.3425 estimate D2E/DX2 ! ! A48 A(1,7,21) 48.4581 estimate D2E/DX2 ! ! A49 A(3,7,8) 107.5786 estimate D2E/DX2 ! ! A50 A(3,7,10) 100.0174 estimate D2E/DX2 ! ! A51 A(3,7,20) 50.7182 estimate D2E/DX2 ! ! A52 A(5,7,8) 91.2099 estimate D2E/DX2 ! ! A53 A(5,7,10) 132.8447 estimate D2E/DX2 ! ! A54 A(5,7,21) 49.3133 estimate D2E/DX2 ! ! A55 A(8,7,10) 106.9975 estimate D2E/DX2 ! ! A56 A(8,7,14) 126.146 estimate D2E/DX2 ! ! A57 A(8,7,20) 99.3215 estimate D2E/DX2 ! ! A58 A(8,7,21) 132.8051 estimate D2E/DX2 ! ! A59 A(10,7,14) 120.5117 estimate D2E/DX2 ! ! A60 A(10,7,20) 146.0593 estimate D2E/DX2 ! ! A61 A(10,7,21) 89.8554 estimate D2E/DX2 ! ! A62 A(14,7,20) 52.5294 estimate D2E/DX2 ! ! A63 A(14,7,21) 73.9036 estimate D2E/DX2 ! ! A64 A(20,7,21) 56.2992 estimate D2E/DX2 ! ! A65 A(2,8,6) 54.703 estimate D2E/DX2 ! ! A66 A(2,8,7) 89.8846 estimate D2E/DX2 ! ! A67 A(2,8,11) 81.5983 estimate D2E/DX2 ! ! A68 A(2,8,15) 119.2226 estimate D2E/DX2 ! ! A69 A(2,8,16) 48.4591 estimate D2E/DX2 ! ! A70 A(2,8,18) 77.3495 estimate D2E/DX2 ! ! A71 A(4,8,7) 107.5746 estimate D2E/DX2 ! ! A72 A(4,8,11) 100.0269 estimate D2E/DX2 ! ! A73 A(4,8,18) 50.7252 estimate D2E/DX2 ! ! A74 A(6,8,7) 91.1946 estimate D2E/DX2 ! ! A75 A(6,8,11) 132.8533 estimate D2E/DX2 ! ! A76 A(6,8,16) 49.313 estimate D2E/DX2 ! ! A77 A(7,8,11) 106.9989 estimate D2E/DX2 ! ! A78 A(7,8,15) 126.1519 estimate D2E/DX2 ! ! A79 A(7,8,16) 132.8016 estimate D2E/DX2 ! ! A80 A(7,8,18) 99.2932 estimate D2E/DX2 ! ! A81 A(11,8,15) 120.504 estimate D2E/DX2 ! ! A82 A(11,8,16) 89.8734 estimate D2E/DX2 ! ! A83 A(11,8,18) 146.0861 estimate D2E/DX2 ! ! A84 A(15,8,16) 73.8879 estimate D2E/DX2 ! ! A85 A(15,8,18) 52.5443 estimate D2E/DX2 ! ! A86 A(16,8,18) 56.3069 estimate D2E/DX2 ! ! A87 A(10,9,11) 107.9646 estimate D2E/DX2 ! ! A88 A(7,10,9) 109.0186 estimate D2E/DX2 ! ! A89 A(7,10,12) 134.7613 estimate D2E/DX2 ! ! A90 A(9,10,12) 116.2179 estimate D2E/DX2 ! ! A91 A(8,11,9) 109.0176 estimate D2E/DX2 ! ! A92 A(8,11,13) 134.7618 estimate D2E/DX2 ! ! A93 A(9,11,13) 116.2184 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0046 estimate D2E/DX2 ! ! D2 D(3,1,2,8) 46.4078 estimate D2E/DX2 ! ! D3 D(3,1,2,23) 170.3283 estimate D2E/DX2 ! ! D4 D(7,1,2,4) -46.3959 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 0.0072 estimate D2E/DX2 ! ! D6 D(7,1,2,23) 123.9277 estimate D2E/DX2 ! ! D7 D(22,1,2,4) -170.321 estimate D2E/DX2 ! ! D8 D(22,1,2,8) -123.9179 estimate D2E/DX2 ! ! D9 D(22,1,2,23) 0.0026 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 33.6787 estimate D2E/DX2 ! ! D11 D(2,1,3,14) -68.7255 estimate D2E/DX2 ! ! D12 D(2,1,3,21) -169.2275 estimate D2E/DX2 ! ! D13 D(22,1,3,5) -156.0361 estimate D2E/DX2 ! ! D14 D(22,1,3,14) 101.5597 estimate D2E/DX2 ! ! D15 D(22,1,3,21) 1.0577 estimate D2E/DX2 ! ! D16 D(2,1,7,5) 91.5558 estimate D2E/DX2 ! ! D17 D(2,1,7,8) -0.0139 estimate D2E/DX2 ! ! D18 D(2,1,7,10) -107.2205 estimate D2E/DX2 ! ! D19 D(2,1,7,14) 132.4166 estimate D2E/DX2 ! ! D20 D(2,1,7,20) 99.57 estimate D2E/DX2 ! ! D21 D(2,1,7,21) 155.4589 estimate D2E/DX2 ! ! D22 D(22,1,7,5) -143.2039 estimate D2E/DX2 ! ! D23 D(22,1,7,8) 125.2263 estimate D2E/DX2 ! ! D24 D(22,1,7,10) 18.0197 estimate D2E/DX2 ! ! D25 D(22,1,7,14) -102.3431 estimate D2E/DX2 ! ! D26 D(22,1,7,20) -135.1897 estimate D2E/DX2 ! ! D27 D(22,1,7,21) -79.3008 estimate D2E/DX2 ! ! D28 D(1,2,4,6) -33.6738 estimate D2E/DX2 ! ! D29 D(1,2,4,15) 68.7433 estimate D2E/DX2 ! ! D30 D(1,2,4,16) 169.2246 estimate D2E/DX2 ! ! D31 D(23,2,4,6) 156.0432 estimate D2E/DX2 ! ! D32 D(23,2,4,15) -101.5397 estimate D2E/DX2 ! ! D33 D(23,2,4,16) -1.0584 estimate D2E/DX2 ! ! D34 D(1,2,8,6) -91.5594 estimate D2E/DX2 ! ! D35 D(1,2,8,7) -0.0139 estimate D2E/DX2 ! ! D36 D(1,2,8,11) 107.193 estimate D2E/DX2 ! ! D37 D(1,2,8,15) -132.4551 estimate D2E/DX2 ! ! D38 D(1,2,8,16) -155.4601 estimate D2E/DX2 ! ! D39 D(1,2,8,18) -99.5668 estimate D2E/DX2 ! ! D40 D(23,2,8,6) 143.2037 estimate D2E/DX2 ! ! D41 D(23,2,8,7) -125.2508 estimate D2E/DX2 ! ! D42 D(23,2,8,11) -18.0439 estimate D2E/DX2 ! ! D43 D(23,2,8,15) 102.308 estimate D2E/DX2 ! ! D44 D(23,2,8,16) 79.3029 estimate D2E/DX2 ! ! D45 D(23,2,8,18) 135.1963 estimate D2E/DX2 ! ! D46 D(1,3,5,6) -32.2286 estimate D2E/DX2 ! ! D47 D(1,3,5,19) 88.4946 estimate D2E/DX2 ! ! D48 D(1,3,5,20) -155.9851 estimate D2E/DX2 ! ! D49 D(21,3,5,6) 169.8561 estimate D2E/DX2 ! ! D50 D(21,3,5,19) -69.4206 estimate D2E/DX2 ! ! D51 D(21,3,5,20) 46.0997 estimate D2E/DX2 ! ! D52 D(2,4,6,5) 32.1937 estimate D2E/DX2 ! ! D53 D(2,4,6,17) -88.5322 estimate D2E/DX2 ! ! D54 D(2,4,6,18) 155.9483 estimate D2E/DX2 ! ! D55 D(16,4,6,5) -169.8831 estimate D2E/DX2 ! ! D56 D(16,4,6,17) 69.391 estimate D2E/DX2 ! ! D57 D(16,4,6,18) -46.1284 estimate D2E/DX2 ! ! D58 D(3,5,6,4) 0.0233 estimate D2E/DX2 ! ! D59 D(3,5,6,8) -47.2721 estimate D2E/DX2 ! ! D60 D(3,5,6,15) -66.1434 estimate D2E/DX2 ! ! D61 D(3,5,6,17) 119.8327 estimate D2E/DX2 ! ! D62 D(3,5,6,18) -123.8061 estimate D2E/DX2 ! ! D63 D(7,5,6,4) 47.3047 estimate D2E/DX2 ! ! D64 D(7,5,6,8) 0.0093 estimate D2E/DX2 ! ! D65 D(7,5,6,15) -18.862 estimate D2E/DX2 ! ! D66 D(7,5,6,17) 167.114 estimate D2E/DX2 ! ! D67 D(7,5,6,18) -76.5248 estimate D2E/DX2 ! ! D68 D(14,5,6,4) 66.1851 estimate D2E/DX2 ! ! D69 D(14,5,6,8) 18.8897 estimate D2E/DX2 ! ! D70 D(14,5,6,15) 0.0184 estimate D2E/DX2 ! ! D71 D(14,5,6,17) -174.0056 estimate D2E/DX2 ! ! D72 D(14,5,6,18) -57.6444 estimate D2E/DX2 ! ! D73 D(19,5,6,4) -119.7821 estimate D2E/DX2 ! ! D74 D(19,5,6,8) -167.0775 estimate D2E/DX2 ! ! D75 D(19,5,6,15) 174.0511 estimate D2E/DX2 ! ! D76 D(19,5,6,17) 0.0272 estimate D2E/DX2 ! ! D77 D(19,5,6,18) 116.3884 estimate D2E/DX2 ! ! D78 D(20,5,6,4) 123.8555 estimate D2E/DX2 ! ! D79 D(20,5,6,8) 76.5601 estimate D2E/DX2 ! ! D80 D(20,5,6,15) 57.6887 estimate D2E/DX2 ! ! D81 D(20,5,6,17) -116.3352 estimate D2E/DX2 ! ! D82 D(20,5,6,18) 0.026 estimate D2E/DX2 ! ! D83 D(6,5,7,1) -89.0103 estimate D2E/DX2 ! ! D84 D(6,5,7,8) -0.018 estimate D2E/DX2 ! ! D85 D(6,5,7,10) -114.7505 estimate D2E/DX2 ! ! D86 D(6,5,7,21) -151.438 estimate D2E/DX2 ! ! D87 D(19,5,7,1) 56.4895 estimate D2E/DX2 ! ! D88 D(19,5,7,8) 145.4818 estimate D2E/DX2 ! ! D89 D(19,5,7,10) 30.7493 estimate D2E/DX2 ! ! D90 D(19,5,7,21) -5.9381 estimate D2E/DX2 ! ! D91 D(7,5,14,3) -55.4642 estimate D2E/DX2 ! ! D92 D(5,6,8,2) 88.9947 estimate D2E/DX2 ! ! D93 D(5,6,8,7) -0.018 estimate D2E/DX2 ! ! D94 D(5,6,8,11) 114.7046 estimate D2E/DX2 ! ! D95 D(5,6,8,16) 151.4224 estimate D2E/DX2 ! ! D96 D(17,6,8,2) -56.5691 estimate D2E/DX2 ! ! D97 D(17,6,8,7) -145.5818 estimate D2E/DX2 ! ! D98 D(17,6,8,11) -30.8592 estimate D2E/DX2 ! ! D99 D(17,6,8,16) 5.8586 estimate D2E/DX2 ! ! D100 D(8,6,15,4) 55.488 estimate D2E/DX2 ! ! D101 D(1,7,8,2) 0.0072 estimate D2E/DX2 ! ! D102 D(1,7,8,4) 25.5582 estimate D2E/DX2 ! ! D103 D(1,7,8,6) 54.6984 estimate D2E/DX2 ! ! D104 D(1,7,8,11) -81.1686 estimate D2E/DX2 ! ! D105 D(1,7,8,15) 127.1031 estimate D2E/DX2 ! ! D106 D(1,7,8,16) 25.0891 estimate D2E/DX2 ! ! D107 D(1,7,8,18) 77.1662 estimate D2E/DX2 ! ! D108 D(3,7,8,2) -25.5341 estimate D2E/DX2 ! ! D109 D(3,7,8,4) 0.0169 estimate D2E/DX2 ! ! D110 D(3,7,8,6) 29.1571 estimate D2E/DX2 ! ! D111 D(3,7,8,11) -106.7099 estimate D2E/DX2 ! ! D112 D(3,7,8,15) 101.5618 estimate D2E/DX2 ! ! D113 D(3,7,8,16) -0.4522 estimate D2E/DX2 ! ! D114 D(3,7,8,18) 51.6249 estimate D2E/DX2 ! ! D115 D(5,7,8,2) -54.6811 estimate D2E/DX2 ! ! D116 D(5,7,8,4) -29.1302 estimate D2E/DX2 ! ! D117 D(5,7,8,6) 0.01 estimate D2E/DX2 ! ! D118 D(5,7,8,11) -135.8569 estimate D2E/DX2 ! ! D119 D(5,7,8,15) 72.4147 estimate D2E/DX2 ! ! D120 D(5,7,8,16) -29.5993 estimate D2E/DX2 ! ! D121 D(5,7,8,18) 22.4778 estimate D2E/DX2 ! ! D122 D(10,7,8,2) 81.1829 estimate D2E/DX2 ! ! D123 D(10,7,8,4) 106.7339 estimate D2E/DX2 ! ! D124 D(10,7,8,6) 135.8741 estimate D2E/DX2 ! ! D125 D(10,7,8,11) 0.0072 estimate D2E/DX2 ! ! D126 D(10,7,8,15) -151.7212 estimate D2E/DX2 ! ! D127 D(10,7,8,16) 106.2648 estimate D2E/DX2 ! ! D128 D(10,7,8,18) 158.3419 estimate D2E/DX2 ! ! D129 D(14,7,8,2) -127.0853 estimate D2E/DX2 ! ! D130 D(14,7,8,4) -101.5343 estimate D2E/DX2 ! ! D131 D(14,7,8,6) -72.3941 estimate D2E/DX2 ! ! D132 D(14,7,8,11) 151.7389 estimate D2E/DX2 ! ! D133 D(14,7,8,15) 0.0106 estimate D2E/DX2 ! ! D134 D(14,7,8,16) -102.0034 estimate D2E/DX2 ! ! D135 D(14,7,8,18) -49.9263 estimate D2E/DX2 ! ! D136 D(20,7,8,2) -77.1423 estimate D2E/DX2 ! ! D137 D(20,7,8,4) -51.5913 estimate D2E/DX2 ! ! D138 D(20,7,8,6) -22.4511 estimate D2E/DX2 ! ! D139 D(20,7,8,11) -158.3181 estimate D2E/DX2 ! ! D140 D(20,7,8,15) 49.9536 estimate D2E/DX2 ! ! D141 D(20,7,8,16) -52.0604 estimate D2E/DX2 ! ! D142 D(20,7,8,18) 0.0167 estimate D2E/DX2 ! ! D143 D(21,7,8,2) -25.0485 estimate D2E/DX2 ! ! D144 D(21,7,8,4) 0.5025 estimate D2E/DX2 ! ! D145 D(21,7,8,6) 29.6427 estimate D2E/DX2 ! ! D146 D(21,7,8,11) -106.2243 estimate D2E/DX2 ! ! D147 D(21,7,8,15) 102.0474 estimate D2E/DX2 ! ! D148 D(21,7,8,16) 0.0333 estimate D2E/DX2 ! ! D149 D(21,7,8,18) 52.1105 estimate D2E/DX2 ! ! D150 D(1,7,10,9) 86.9516 estimate D2E/DX2 ! ! D151 D(1,7,10,12) -93.6299 estimate D2E/DX2 ! ! D152 D(3,7,10,9) 111.6742 estimate D2E/DX2 ! ! D153 D(3,7,10,12) -68.9073 estimate D2E/DX2 ! ! D154 D(5,7,10,9) 107.9467 estimate D2E/DX2 ! ! D155 D(5,7,10,12) -72.6349 estimate D2E/DX2 ! ! D156 D(8,7,10,9) -0.3311 estimate D2E/DX2 ! ! D157 D(8,7,10,12) 179.0873 estimate D2E/DX2 ! ! D158 D(14,7,10,9) -153.9775 estimate D2E/DX2 ! ! D159 D(14,7,10,12) 25.4409 estimate D2E/DX2 ! ! D160 D(20,7,10,9) 138.9187 estimate D2E/DX2 ! ! D161 D(20,7,10,12) -41.6629 estimate D2E/DX2 ! ! D162 D(21,7,10,9) 134.8855 estimate D2E/DX2 ! ! D163 D(21,7,10,12) -45.6961 estimate D2E/DX2 ! ! D164 D(2,8,11,9) -86.9709 estimate D2E/DX2 ! ! D165 D(2,8,11,13) 93.6119 estimate D2E/DX2 ! ! D166 D(4,8,11,9) -111.6863 estimate D2E/DX2 ! ! D167 D(4,8,11,13) 68.8965 estimate D2E/DX2 ! ! D168 D(6,8,11,9) -107.9426 estimate D2E/DX2 ! ! D169 D(6,8,11,13) 72.6403 estimate D2E/DX2 ! ! D170 D(7,8,11,9) 0.319 estimate D2E/DX2 ! ! D171 D(7,8,11,13) -179.0981 estimate D2E/DX2 ! ! D172 D(15,8,11,9) 153.9666 estimate D2E/DX2 ! ! D173 D(15,8,11,13) -25.4505 estimate D2E/DX2 ! ! D174 D(16,8,11,9) -134.902 estimate D2E/DX2 ! ! D175 D(16,8,11,13) 45.6809 estimate D2E/DX2 ! ! D176 D(18,8,11,9) -138.913 estimate D2E/DX2 ! ! D177 D(18,8,11,13) 41.6699 estimate D2E/DX2 ! ! D178 D(11,9,10,7) 0.5309 estimate D2E/DX2 ! ! D179 D(11,9,10,12) -179.0088 estimate D2E/DX2 ! ! D180 D(10,9,11,8) -0.5264 estimate D2E/DX2 ! ! D181 D(10,9,11,13) 179.0122 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 -0.845960 0.698295 1.436203 2 6 0 -0.846176 -0.698944 1.435914 3 6 0 -1.303312 1.357213 0.297225 4 6 0 -1.303630 -1.357282 0.296653 5 6 0 -2.401747 0.761744 -0.515528 6 6 0 -2.401719 -0.761228 -0.516085 7 6 0 0.277272 0.704278 -1.026140 8 6 0 0.277330 -0.704224 -1.026211 9 8 0 2.154880 0.000018 0.218492 10 6 0 1.466973 1.139633 -0.243280 11 6 0 1.466965 -1.139597 -0.243249 12 8 0 1.949518 2.219584 0.057793 13 8 0 1.949455 -2.219550 0.057902 14 1 0 -0.142339 1.348957 -1.802543 15 1 0 -0.142057 -1.348954 -1.802704 16 1 0 -1.153654 -2.444309 0.191200 17 1 0 -3.376395 -1.129479 -0.088841 18 1 0 -2.352291 -1.143713 -1.570180 19 1 0 -3.376235 1.129647 -0.087551 20 1 0 -2.352811 1.145016 -1.569355 21 1 0 -1.153060 2.444235 0.192208 22 1 0 -0.348740 1.253839 2.245849 23 1 0 -0.349157 -1.254955 2.245366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397239 0.000000 3 C 1.393060 2.394445 0.000000 4 C 2.394458 1.393049 2.714495 0.000000 5 C 2.496748 2.891632 1.490540 2.521065 0.000000 6 C 2.891716 2.496776 2.521064 1.490511 1.522973 7 C 2.706440 3.048422 2.162375 2.915315 2.727851 8 C 3.048331 2.706354 2.915379 2.162380 3.096338 9 O 3.312922 3.313157 3.715814 3.716136 4.677805 10 C 2.892249 3.398635 2.830895 3.768601 3.896654 11 C 3.398238 2.892125 3.768369 2.831091 4.319278 12 O 3.468289 4.270003 3.373709 4.840867 4.624661 13 O 4.269411 3.467955 4.840558 3.373880 5.305647 14 H 3.377561 3.895753 2.399365 3.616483 2.665736 15 H 3.895795 3.377416 3.616843 2.399296 3.349338 16 H 3.394211 2.165676 3.805944 1.102380 3.512262 17 H 3.474135 2.985338 3.260423 2.120579 2.169960 18 H 3.834105 3.391578 3.292748 2.151829 2.178418 19 H 2.984993 3.473599 2.120578 3.260079 1.126119 20 H 3.391687 3.834290 2.151882 3.293062 1.122427 21 H 2.165673 3.394194 1.102370 3.805930 2.211534 22 H 1.100629 2.171820 2.172333 3.395458 3.475946 23 H 2.171806 1.100631 3.395451 2.172319 3.987824 6 7 8 9 10 6 C 0.000000 7 C 3.095942 0.000000 8 C 2.727779 1.408502 0.000000 9 O 4.677788 2.360191 2.360178 0.000000 10 C 4.319083 1.489225 2.329816 1.408961 0.000000 11 C 3.896706 2.329842 1.489232 1.408956 2.279230 12 O 5.305454 2.503491 3.538352 2.234831 1.220569 13 O 4.624811 3.538377 2.503501 2.234832 3.406995 14 H 3.348530 1.092926 2.234808 3.343866 2.250556 15 H 2.665873 2.234871 1.092933 3.343782 3.348708 16 H 2.211488 3.666479 2.560801 4.113621 4.461065 17 H 1.126117 4.194100 3.795946 5.653779 5.350788 18 H 1.122432 3.259701 2.721021 4.982174 4.643394 19 H 2.169961 3.796051 4.194365 5.653579 4.845721 20 H 2.178425 2.721520 3.260726 4.982640 4.043421 21 H 3.512239 2.560795 3.666518 4.113071 2.959089 22 H 3.987919 3.376362 3.864240 3.456929 3.083119 23 H 3.475973 3.864423 3.376242 3.457366 3.902018 11 12 13 14 15 11 C 0.000000 12 O 3.406990 0.000000 13 O 1.220568 4.439134 0.000000 14 H 3.348755 2.931673 4.535538 0.000000 15 H 2.250484 4.535482 2.931589 2.697911 0.000000 16 H 2.959503 5.603514 3.114092 4.403027 2.489736 17 H 4.845830 6.293097 5.438241 4.420242 3.666938 18 H 4.043201 5.698036 4.723674 3.339354 2.231888 19 H 5.350728 5.438081 6.292952 3.667066 4.420986 20 H 4.644211 4.723594 5.698926 2.232074 3.340923 21 H 4.460718 3.113603 5.603082 2.490025 4.403417 22 H 3.901401 3.316962 4.704598 4.054766 4.817471 23 H 3.082987 4.705508 3.316483 4.817542 4.054454 16 17 18 19 20 16 H 0.000000 17 H 2.597649 0.000000 18 H 2.496145 1.800932 0.000000 19 H 4.217906 2.259126 2.900830 0.000000 20 H 4.173822 2.900513 2.288729 1.800938 0.000000 21 H 4.888544 4.218250 4.173432 2.597867 2.496093 22 H 4.306480 4.505294 4.931993 3.824383 4.310908 23 H 2.506267 3.824714 4.310837 4.504668 4.932199 21 22 23 21 H 0.000000 22 H 2.506275 0.000000 23 H 4.306474 2.508795 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 -0.845961 0.698294 1.436203 2 6 0 -0.846177 -0.698945 1.435914 3 6 0 -1.303313 1.357212 0.297226 4 6 0 -1.303630 -1.357282 0.296654 5 6 0 -2.401748 0.761743 -0.515528 6 6 0 -2.401719 -0.761229 -0.516084 7 6 0 0.277271 0.704278 -1.026140 8 6 0 0.277329 -0.704224 -1.026211 9 8 0 2.154880 0.000019 0.218492 10 6 0 1.466972 1.139633 -0.243280 11 6 0 1.466964 -1.139597 -0.243249 12 8 0 1.949516 2.219584 0.057794 13 8 0 1.949455 -2.219550 0.057903 14 1 0 -0.142341 1.348957 -1.802543 15 1 0 -0.142057 -1.348954 -1.802703 16 1 0 -1.153654 -2.444310 0.191201 17 1 0 -3.376395 -1.129480 -0.088840 18 1 0 -2.352291 -1.143714 -1.570179 19 1 0 -3.376236 1.129645 -0.087550 20 1 0 -2.352812 1.145015 -1.569355 21 1 0 -1.153061 2.444234 0.192209 22 1 0 -0.348741 1.253839 2.245850 23 1 0 -0.349157 -1.254956 2.245367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578023 0.8581012 0.6509564 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6226244589 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 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. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047969089E-01 A.U. after 16 cycles Convg = 0.6405D-08 -V/T = 0.9989 ********************************************************************** 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 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81048 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19150 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150360 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150350 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083422 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083404 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140035 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140039 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 4.206891 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206905 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258665 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678883 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678889 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265269 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265266 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826733 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826734 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861281 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900620 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909898 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 0.900624 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909891 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861274 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847282 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847285 Mulliken atomic charges: 1 1 C -0.150360 2 C -0.150350 3 C -0.083422 4 C -0.083404 5 C -0.140035 6 C -0.140039 7 C -0.206891 8 C -0.206905 9 O -0.258665 10 C 0.321117 11 C 0.321111 12 O -0.265269 13 O -0.265266 14 H 0.173267 15 H 0.173266 16 H 0.138719 17 H 0.099380 18 H 0.090102 19 H 0.099376 20 H 0.090109 21 H 0.138726 22 H 0.152718 23 H 0.152715 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002358 2 C 0.002365 3 C 0.055304 4 C 0.055316 5 C 0.049450 6 C 0.049443 7 C -0.033624 8 C -0.033639 9 O -0.258665 10 C 0.321117 11 C 0.321111 12 O -0.265269 13 O -0.265266 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= -0.0002 Z= -1.9278 Tot= 6.1663 N-N= 4.686226244589D+02 E-N=-8.394486748162D+02 KE=-4.711706464508D+01 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 -0.000005903 -0.000002188 -0.000005252 2 6 0.000002419 0.000004908 0.000006477 3 6 0.000002130 0.000003198 -0.000006531 4 6 0.000017781 -0.000017796 -0.000003882 5 6 0.000005142 -0.000001043 0.000007757 6 6 -0.000012014 0.000008770 -0.000005752 7 6 0.000001654 -0.000015349 0.000000135 8 6 -0.000003638 -0.000002651 0.000002586 9 8 0.000003236 0.000002334 0.000001305 10 6 -0.000001017 0.000004260 0.000002977 11 6 0.000000752 0.000002346 -0.000002163 12 8 -0.000000482 0.000000401 0.000000347 13 8 -0.000000538 -0.000000256 -0.000000117 14 1 -0.000000530 0.000003020 0.000001018 15 1 -0.000004797 0.000006500 -0.000000175 16 1 -0.000003596 0.000007149 0.000001580 17 1 0.000000086 0.000000473 0.000000952 18 1 -0.000000787 -0.000000040 -0.000000244 19 1 0.000001138 0.000000305 -0.000000541 20 1 0.000002850 -0.000000379 0.000000934 21 1 -0.000003211 -0.000002764 -0.000002711 22 1 -0.000000077 -0.000000595 0.000000692 23 1 -0.000000598 -0.000000601 0.000000608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017796 RMS 0.000004951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006897 RMS 0.000001168 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009836 RMS(Int)= 0.00024447 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845773 0.698163 1.436086 2 6 0 -0.846120 -0.699020 1.435916 3 6 0 -1.302933 1.357066 0.296966 4 6 0 -1.303665 -1.357312 0.296667 5 6 0 -2.401689 0.761698 -0.515588 6 6 0 -2.401746 -0.761232 -0.516056 7 6 0 0.277139 0.704389 -1.026029 8 6 0 0.277244 -0.704191 -1.026147 9 8 0 2.154735 0.000111 0.218606 10 6 0 1.466821 1.139748 -0.243153 11 6 0 1.466870 -1.139542 -0.243170 12 8 0 1.949359 2.219697 0.057937 13 8 0 1.949389 -2.219482 0.057981 14 1 0 -0.142448 1.349092 -1.802603 15 1 0 -0.142123 -1.348931 -1.802701 16 1 0 -1.153749 -2.444334 0.191217 17 1 0 -3.376405 -1.129512 -0.088799 18 1 0 -2.352374 -1.143732 -1.570157 19 1 0 -3.376155 1.129635 -0.087589 20 1 0 -2.352835 1.144991 -1.569368 21 1 0 -1.152782 2.444266 0.192004 22 1 0 -0.348522 1.253682 2.245732 23 1 0 -0.349126 -1.255029 2.245386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397184 0.000000 3 C 1.393106 2.394447 0.000000 4 C 2.394352 1.393049 2.714378 0.000000 5 C 2.496787 2.891688 1.490628 2.521035 0.000000 6 C 2.891668 2.496805 2.521028 1.490507 1.522929 7 C 2.706100 3.048351 2.161696 2.915318 2.727628 8 C 3.048009 2.706240 2.914854 2.162332 3.096156 9 O 3.312488 3.312968 3.715230 3.716076 4.677612 10 C 2.891873 3.398535 2.830282 3.768595 3.896474 11 C 3.397849 2.891940 3.767839 2.831027 4.319105 12 O 3.468014 4.269946 3.373229 4.840883 4.624534 13 O 4.269046 3.467763 4.840084 3.373821 5.305496 14 H 3.377496 3.895886 2.398954 3.616626 2.665635 15 H 3.895570 3.377372 3.616422 2.399291 3.349187 16 H 3.394088 2.165648 3.805796 1.102366 3.512202 17 H 3.474158 2.985368 3.260548 2.120549 2.169999 18 H 3.834048 3.391614 3.292638 2.151845 2.178350 19 H 2.985061 3.473633 2.120815 3.260026 1.126119 20 H 3.391702 3.834358 2.151853 3.293078 1.122387 21 H 2.165841 3.394349 1.102526 3.806010 2.211671 22 H 1.100629 2.171739 2.172390 3.395356 3.475979 23 H 2.171770 1.100631 3.395457 2.172352 3.987879 6 7 8 9 10 6 C 0.000000 7 C 3.095891 0.000000 8 C 2.727716 1.408580 0.000000 9 O 4.677701 2.360188 2.360174 0.000000 10 C 4.319028 1.489219 2.329867 1.408978 0.000000 11 C 3.896636 2.329895 1.489225 1.408972 2.279290 12 O 5.305424 2.503489 3.538407 2.234850 1.220569 13 O 4.624758 3.538435 2.503499 2.234851 3.407049 14 H 3.348596 1.093052 2.234949 3.343962 2.250656 15 H 2.665848 2.234978 1.092975 3.343823 3.348793 16 H 2.211462 3.666550 2.560824 4.113651 4.461133 17 H 1.126117 4.194041 3.795876 5.653676 5.350720 18 H 1.122441 3.259749 2.721036 4.982176 4.643433 19 H 2.169892 3.795795 4.194178 5.653346 4.845484 20 H 2.178427 2.721417 3.260656 4.982548 4.043345 21 H 3.512331 2.560361 3.666285 4.112696 2.958623 22 H 3.987866 3.376032 3.863942 3.456440 3.082694 23 H 3.476010 3.864412 3.376195 3.457243 3.901979 11 12 13 14 15 11 C 0.000000 12 O 3.407044 0.000000 13 O 1.220568 4.439179 0.000000 14 H 3.348885 2.931760 4.535667 0.000000 15 H 2.250519 4.535568 2.931624 2.698023 0.000000 16 H 2.959530 5.603591 3.114125 4.403195 2.489781 17 H 4.845745 6.293052 5.438167 4.420303 3.666904 18 H 4.043209 5.698092 4.723689 3.339458 2.231904 19 H 5.350538 5.437878 6.292789 3.666919 4.420844 20 H 4.644140 4.723557 5.698866 2.232010 3.340859 21 H 4.460452 3.113148 5.602854 2.489706 4.403251 22 H 3.901000 3.316609 4.704202 4.054699 4.817262 23 H 3.082870 4.705495 3.316336 4.817714 4.054464 16 17 18 19 20 16 H 0.000000 17 H 2.597569 0.000000 18 H 2.496139 1.800906 0.000000 19 H 4.217828 2.259147 2.900746 0.000000 20 H 4.173814 2.900542 2.288723 1.800857 0.000000 21 H 4.888599 4.218440 4.173482 2.598040 2.496131 22 H 4.306360 4.505300 4.931939 3.824439 4.310925 23 H 2.506286 3.824734 4.310888 4.504697 4.932270 21 22 23 21 H 0.000000 22 H 2.506417 0.000000 23 H 4.306625 2.508711 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 0.845664 -0.698258 1.436062 2 6 0 0.846191 0.698926 1.435892 3 6 0 1.302740 -1.357219 0.296942 4 6 0 1.303821 1.357159 0.296643 5 6 0 2.401572 -0.761992 -0.515612 6 6 0 2.401825 0.760937 -0.516080 7 6 0 -0.277248 -0.704340 -1.026053 8 6 0 -0.277173 0.704241 -1.026171 9 8 0 -2.154753 0.000180 0.218582 10 6 0 -1.466986 -1.139545 -0.243177 11 6 0 -1.466742 1.139745 -0.243194 12 8 0 -1.949663 -2.219432 0.057913 13 8 0 -1.949123 2.219747 0.057956 14 1 0 0.142256 -1.349096 -1.802627 15 1 0 0.142277 1.348927 -1.802726 16 1 0 1.154044 2.444200 0.191193 17 1 0 3.376531 1.129093 -0.088823 18 1 0 2.352502 1.143444 -1.570181 19 1 0 3.375991 -1.130054 -0.087613 20 1 0 2.352669 -1.145279 -1.569392 21 1 0 1.152450 -2.444399 0.191980 22 1 0 0.348342 -1.253712 2.245708 23 1 0 0.349268 1.254998 2.245362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578274 0.8581910 0.6509996 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6299935833 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047849125E-01 A.U. after 18 cycles Convg = 0.5796D-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 0.000014518 -0.000025839 0.000049071 2 6 0.000016679 0.000063017 0.000056163 3 6 -0.000022048 0.000089002 -0.000094459 4 6 0.000061543 -0.000035756 -0.000108032 5 6 0.000030154 0.000034143 0.000057280 6 6 -0.000022744 -0.000020019 -0.000014844 7 6 -0.000092913 0.000053363 -0.000008216 8 6 -0.000060495 -0.000059351 0.000033145 9 8 -0.000003742 0.000008646 -0.000000449 10 6 0.000021560 -0.000025609 -0.000008315 11 6 -0.000003198 0.000030598 -0.000022109 12 8 -0.000001532 -0.000001867 0.000003092 13 8 0.000001499 0.000000881 0.000003165 14 1 0.000052017 -0.000050621 0.000037917 15 1 0.000020381 0.000031552 0.000010362 16 1 -0.000003812 -0.000005861 0.000000855 17 1 -0.000004057 0.000008082 0.000002358 18 1 0.000002987 -0.000004648 0.000002772 19 1 0.000015416 0.000008387 0.000012137 20 1 0.000004548 0.000000831 -0.000026183 21 1 -0.000014334 -0.000103023 0.000012071 22 1 -0.000004975 0.000008756 0.000000562 23 1 -0.000007451 -0.000004663 0.000001660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108032 RMS 0.000037014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076396 RMS 0.000009229 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00009836 RMS(Int)= 0.00024447 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845904 0.698370 1.436205 2 6 0 -0.845989 -0.698813 1.435798 3 6 0 -1.303347 1.357243 0.297239 4 6 0 -1.303251 -1.357135 0.296395 5 6 0 -2.401774 0.761748 -0.515499 6 6 0 -2.401661 -0.761182 -0.516145 7 6 0 0.277187 0.704245 -1.026076 8 6 0 0.277196 -0.704336 -1.026100 9 8 0 2.154735 -0.000075 0.218606 10 6 0 1.466878 1.139578 -0.243201 11 6 0 1.466812 -1.139712 -0.243122 12 8 0 1.949452 2.219516 0.057872 13 8 0 1.949297 -2.219663 0.058046 14 1 0 -0.142405 1.348935 -1.802541 15 1 0 -0.142165 -1.349089 -1.802763 16 1 0 -1.153376 -2.444340 0.190996 17 1 0 -3.376314 -1.129467 -0.088879 18 1 0 -2.352314 -1.143689 -1.570192 19 1 0 -3.376245 1.129680 -0.087510 20 1 0 -2.352895 1.145034 -1.569332 21 1 0 -1.153155 2.444259 0.192226 22 1 0 -0.348709 1.253913 2.245869 23 1 0 -0.348939 -1.254798 2.245250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397184 0.000000 3 C 1.393059 2.394339 0.000000 4 C 2.394460 1.393096 2.714378 0.000000 5 C 2.496777 2.891585 1.490536 2.521029 0.000000 6 C 2.891772 2.496815 2.521034 1.490599 1.522929 7 C 2.706325 3.048101 2.162327 2.914790 2.727788 8 C 3.048259 2.706014 2.915382 2.161701 3.096287 9 O 3.312734 3.312723 3.715754 3.715552 4.677718 10 C 2.892064 3.398246 2.830831 3.768071 3.896584 11 C 3.398138 2.891749 3.768363 2.830477 4.319224 12 O 3.468097 4.269638 3.373650 4.840393 4.624608 13 O 4.269354 3.467680 4.840575 3.373401 5.305617 14 H 3.377517 3.895528 2.399361 3.616063 2.665711 15 H 3.895927 3.377351 3.616985 2.398885 3.349404 16 H 3.394365 2.165845 3.806024 1.102537 3.512354 17 H 3.474169 2.985406 3.260369 2.120816 2.169891 18 H 3.834173 3.391593 3.292764 2.151799 2.178420 19 H 2.985023 3.473622 2.120548 3.260205 1.126119 20 H 3.391723 3.834233 2.151899 3.292953 1.122436 21 H 2.165645 3.394072 1.102356 3.805782 2.211508 22 H 1.100629 2.171783 2.172365 3.395463 3.475982 23 H 2.171725 1.100631 3.395350 2.172377 3.987771 6 7 8 9 10 6 C 0.000000 7 C 3.095760 0.000000 8 C 2.727556 1.408580 0.000000 9 O 4.677594 2.360187 2.360175 0.000000 10 C 4.318910 1.489219 2.329869 1.408978 0.000000 11 C 3.896526 2.329893 1.489226 1.408972 2.279290 12 O 5.305303 2.503489 3.538409 2.234851 1.220569 13 O 4.624683 3.538433 2.503499 2.234851 3.407048 14 H 3.348380 1.092969 2.234915 3.343906 2.250592 15 H 2.665772 2.235011 1.093058 3.343878 3.348838 16 H 2.211625 3.666246 2.560366 4.113246 4.460799 17 H 1.126117 4.193913 3.795689 5.653545 5.350598 18 H 1.122392 3.259631 2.720918 4.982082 4.643322 19 H 2.170000 3.795981 4.194306 5.653476 4.845636 20 H 2.178357 2.721535 3.260774 4.982641 4.043429 21 H 3.512180 2.560818 3.666588 4.113101 2.959116 22 H 3.987974 3.376315 3.864230 3.456806 3.083002 23 H 3.476007 3.864124 3.375912 3.456877 3.901617 11 12 13 14 15 11 C 0.000000 12 O 3.407044 0.000000 13 O 1.220568 4.439179 0.000000 14 H 3.348840 2.931708 4.535625 0.000000 15 H 2.250584 4.535610 2.931676 2.698023 0.000000 16 H 2.959037 5.603286 3.113637 4.402861 2.489417 17 H 4.845593 6.292933 5.438037 4.420100 3.666790 18 H 4.043125 5.697976 4.723636 3.339290 2.231824 19 H 5.350660 5.438007 6.292907 3.667033 4.421047 20 H 4.644250 4.723609 5.698982 2.232090 3.341027 21 H 4.460785 3.113636 5.603158 2.490069 4.403586 22 H 3.901363 3.316815 4.704586 4.054777 4.817644 23 H 3.082562 4.705112 3.316129 4.817332 4.054387 16 17 18 19 20 16 H 0.000000 17 H 2.597821 0.000000 18 H 2.496183 1.800852 0.000000 19 H 4.218096 2.259148 2.900860 0.000000 20 H 4.173872 2.900428 2.288723 1.800911 0.000000 21 H 4.888599 4.218172 4.173424 2.597787 2.496086 22 H 4.306631 4.505324 4.932064 3.824404 4.310960 23 H 2.506410 3.824770 4.310853 4.504673 4.932146 21 22 23 21 H 0.000000 22 H 2.506294 0.000000 23 H 4.306355 2.508711 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 -0.845975 0.698275 1.436181 2 6 0 -0.845880 -0.698909 1.435773 3 6 0 -1.303504 1.357089 0.297215 4 6 0 -1.303057 -1.357289 0.296371 5 6 0 -2.401853 0.761451 -0.515523 6 6 0 -2.401544 -0.761478 -0.516169 7 6 0 0.277115 0.704294 -1.026100 8 6 0 0.277306 -0.704286 -1.026124 9 8 0 2.154753 0.000218 0.218582 10 6 0 1.466750 1.139781 -0.243226 11 6 0 1.466978 -1.139509 -0.243146 12 8 0 1.949184 2.219782 0.057847 13 8 0 1.949602 -2.219397 0.058022 14 1 0 -0.142560 1.348930 -1.802565 15 1 0 -0.141972 -1.349093 -1.802787 16 1 0 -1.153042 -2.444475 0.190972 17 1 0 -3.376150 -1.129889 -0.088903 18 1 0 -2.352148 -1.143979 -1.570217 19 1 0 -3.376372 1.129258 -0.087534 20 1 0 -2.353024 1.144744 -1.569356 21 1 0 -1.153452 2.444124 0.192201 22 1 0 -0.348852 1.253882 2.245845 23 1 0 -0.348758 -1.254829 2.245225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578274 0.8581910 0.6509996 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6299935686 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.515047877083E-01 A.U. after 18 cycles Convg = 0.5307D-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 0.000008329 -0.000060301 0.000044394 2 6 0.000022863 0.000028540 0.000060840 3 6 0.000045909 0.000021181 -0.000110681 4 6 -0.000006416 -0.000103566 -0.000091845 5 6 -0.000005573 0.000027764 -0.000001286 6 6 0.000012952 -0.000026445 0.000043753 7 6 -0.000055202 0.000041326 0.000030714 8 6 -0.000098166 -0.000071340 -0.000005773 9 8 -0.000003744 -0.000003966 -0.000000447 10 6 -0.000004947 -0.000024015 -0.000016962 11 6 0.000023309 0.000032222 -0.000013456 12 8 0.000001554 -0.000000737 0.000003631 13 8 -0.000001588 0.000002016 0.000002628 14 1 0.000024642 -0.000022021 0.000011547 15 1 0.000047733 0.000060134 0.000036710 16 1 -0.000014695 0.000107392 0.000016390 17 1 0.000014355 -0.000007614 0.000013639 18 1 0.000000923 -0.000001245 -0.000027400 19 1 -0.000003009 -0.000007316 0.000000854 20 1 0.000006624 0.000004222 0.000003960 21 1 -0.000003427 0.000010244 -0.000003429 22 1 -0.000006931 0.000003472 0.000001747 23 1 -0.000005495 -0.000009947 0.000000473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110681 RMS 0.000036836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080796 RMS 0.000009166 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02722 0.00734 0.00894 0.00932 0.00955 Eigenvalues --- 0.00970 0.01128 0.01711 0.02309 0.02324 Eigenvalues --- 0.02500 0.02665 0.02736 0.02907 0.03061 Eigenvalues --- 0.03492 0.03589 0.03755 0.04069 0.04246 Eigenvalues --- 0.04676 0.05033 0.05442 0.06353 0.06374 Eigenvalues --- 0.06602 0.07177 0.07832 0.08031 0.09103 Eigenvalues --- 0.09257 0.09479 0.09795 0.10711 0.11591 Eigenvalues --- 0.13454 0.13799 0.15674 0.18555 0.20464 Eigenvalues --- 0.22597 0.24589 0.24999 0.25002 0.25609 Eigenvalues --- 0.26422 0.26613 0.27704 0.27727 0.30715 Eigenvalues --- 0.30952 0.30954 0.31511 0.32099 0.32974 Eigenvalues --- 0.33613 0.33613 0.35082 0.38876 0.42928 Eigenvalues --- 0.43101 0.95132 0.95132 Eigenvectors required to have negative eigenvalues: R9 R13 R29 R32 R10 1 -0.35574 -0.35225 -0.22991 -0.22879 -0.19984 R14 R3 R6 R21 R17 1 -0.19596 -0.15413 -0.15388 -0.15197 -0.15118 RFO step: Lambda0=3.704247898D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000960 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64040 0.00000 0.00000 0.00001 0.00001 2.64041 R2 2.63250 0.00000 0.00000 -0.00001 -0.00001 2.63249 R3 5.11443 0.00000 0.00000 0.00002 0.00002 5.11445 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63248 0.00000 0.00000 0.00000 0.00000 2.63248 R6 5.11427 0.00000 0.00000 0.00002 0.00002 5.11429 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.81671 0.00000 0.00000 -0.00003 -0.00003 2.81669 R9 4.08630 0.00000 0.00000 0.00006 0.00006 4.08635 R10 4.53414 0.00000 0.00000 0.00001 0.00001 4.53416 R11 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R12 2.81666 0.00001 0.00000 0.00004 0.00004 2.81669 R13 4.08631 0.00000 0.00000 0.00002 0.00002 4.08633 R14 4.53401 0.00000 0.00000 0.00000 0.00000 4.53401 R15 2.08320 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R16 2.87800 0.00000 0.00000 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-2.21804 D130 -1.77211 0.00000 0.00000 0.00001 0.00001 -1.77210 D131 -1.26352 0.00000 0.00000 0.00001 0.00001 -1.26351 D132 2.64834 0.00000 0.00000 0.00001 0.00001 2.64835 D133 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D134 -1.78030 0.00000 0.00000 0.00001 0.00001 -1.78028 D135 -0.87138 0.00000 0.00000 0.00001 0.00001 -0.87137 D136 -1.34639 0.00000 0.00000 0.00000 0.00000 -1.34638 D137 -0.90044 0.00000 0.00000 0.00000 0.00000 -0.90044 D138 -0.39185 0.00000 0.00000 0.00000 0.00000 -0.39185 D139 -2.76317 0.00000 0.00000 -0.00001 -0.00001 -2.76318 D140 0.87185 0.00000 0.00000 -0.00002 -0.00002 0.87183 D141 -0.90863 0.00000 0.00000 0.00000 0.00000 -0.90862 D142 0.00029 0.00000 0.00000 0.00000 0.00000 0.00029 D143 -0.43718 0.00000 0.00000 -0.00002 -0.00002 -0.43720 D144 0.00877 0.00000 0.00000 -0.00002 -0.00002 0.00875 D145 0.51736 0.00000 0.00000 -0.00002 -0.00002 0.51734 D146 -1.85396 0.00000 0.00000 -0.00003 -0.00003 -1.85399 D147 1.78106 0.00000 0.00000 -0.00004 -0.00004 1.78102 D148 0.00058 0.00000 0.00000 -0.00002 -0.00002 0.00056 D149 0.90950 0.00000 0.00000 -0.00003 -0.00003 0.90947 D150 1.51759 0.00000 0.00000 0.00003 0.00003 1.51762 D151 -1.63415 0.00000 0.00000 0.00001 0.00001 -1.63414 D152 1.94908 0.00000 0.00000 0.00003 0.00003 1.94911 D153 -1.20266 0.00000 0.00000 0.00002 0.00002 -1.20264 D154 1.88402 0.00000 0.00000 0.00003 0.00003 1.88406 D155 -1.26772 0.00000 0.00000 0.00002 0.00002 -1.26770 D156 -0.00578 0.00000 0.00000 0.00003 0.00003 -0.00575 D157 3.12566 0.00000 0.00000 0.00001 0.00001 3.12567 D158 -2.68742 0.00000 0.00000 0.00000 0.00000 -2.68742 D159 0.44403 0.00000 0.00000 -0.00002 -0.00002 0.44401 D160 2.42459 0.00000 0.00000 0.00002 0.00002 2.42461 D161 -0.72715 0.00000 0.00000 0.00001 0.00001 -0.72715 D162 2.35420 0.00000 0.00000 0.00002 0.00002 2.35422 D163 -0.79755 0.00000 0.00000 0.00001 0.00001 -0.79754 D164 -1.51793 0.00000 0.00000 0.00000 0.00000 -1.51793 D165 1.63384 0.00000 0.00000 0.00000 0.00000 1.63383 D166 -1.94929 0.00000 0.00000 0.00000 0.00000 -1.94930 D167 1.20247 0.00000 0.00000 -0.00001 -0.00001 1.20247 D168 -1.88395 0.00000 0.00000 0.00001 0.00001 -1.88394 D169 1.26781 0.00000 0.00000 0.00001 0.00001 1.26782 D170 0.00557 0.00000 0.00000 0.00001 0.00001 0.00557 D171 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D172 2.68722 0.00000 0.00000 0.00000 0.00000 2.68723 D173 -0.44419 0.00000 0.00000 0.00000 0.00000 -0.44420 D174 -2.35448 0.00000 0.00000 0.00000 0.00000 -2.35448 D175 0.79728 0.00000 0.00000 0.00000 0.00000 0.79728 D176 -2.42449 0.00000 0.00000 0.00001 0.00001 -2.42448 D177 0.72728 0.00000 0.00000 0.00001 0.00001 0.72729 D178 0.00927 0.00000 0.00000 -0.00002 -0.00002 0.00924 D179 -3.12429 0.00000 0.00000 -0.00001 -0.00001 -3.12430 D180 -0.00919 0.00000 0.00000 0.00001 0.00001 -0.00918 D181 3.12435 0.00000 0.00000 0.00001 0.00001 3.12437 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.409543D-09 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(1,3) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,7) 2.7064 -DE/DX = 0.0 ! ! R4 R(1,22) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,4) 1.393 -DE/DX = 0.0 ! ! R6 R(2,8) 2.7064 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1006 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,7) 2.1624 -DE/DX = 0.0 ! ! R10 R(3,14) 2.3994 -DE/DX = 0.0 ! ! R11 R(3,21) 1.1024 -DE/DX = 0.0 ! ! R12 R(4,6) 1.4905 -DE/DX = 0.0 ! ! R13 R(4,8) 2.1624 -DE/DX = 0.0 ! ! R14 R(4,15) 2.3993 -DE/DX = 0.0 ! ! R15 R(4,16) 1.1024 -DE/DX = 0.0 ! ! R16 R(5,6) 1.523 -DE/DX = 0.0 ! ! R17 R(5,7) 2.7279 -DE/DX = 0.0 ! ! R18 R(5,14) 2.6657 -DE/DX = 0.0 ! ! R19 R(5,19) 1.1261 -DE/DX = 0.0 ! ! R20 R(5,20) 1.1224 -DE/DX = 0.0 ! ! R21 R(6,8) 2.7278 -DE/DX = 0.0 ! ! R22 R(6,15) 2.6659 -DE/DX = 0.0 ! ! R23 R(6,17) 1.1261 -DE/DX = 0.0 ! ! R24 R(6,18) 1.1224 -DE/DX = 0.0 ! ! R25 R(7,8) 1.4085 -DE/DX = 0.0 ! ! R26 R(7,10) 1.4892 -DE/DX = 0.0 ! ! R27 R(7,14) 1.0929 -DE/DX = 0.0 ! ! R28 R(7,20) 2.7215 -DE/DX = 0.0 ! ! R29 R(7,21) 2.5608 -DE/DX = 0.0 ! ! R30 R(8,11) 1.4892 -DE/DX = 0.0 ! ! R31 R(8,15) 1.0929 -DE/DX = 0.0 ! ! R32 R(8,16) 2.5608 -DE/DX = 0.0 ! ! R33 R(8,18) 2.721 -DE/DX = 0.0 ! ! R34 R(9,10) 1.409 -DE/DX = 0.0 ! ! R35 R(9,11) 1.409 -DE/DX = 0.0 ! ! R36 R(10,12) 1.2206 -DE/DX = 0.0 ! ! R37 R(11,13) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.215 -DE/DX = 0.0 ! ! A2 A(2,1,7) 90.1196 -DE/DX = 0.0 ! ! A3 A(2,1,22) 120.3296 -DE/DX = 0.0 ! ! A4 A(3,1,22) 120.7317 -DE/DX = 0.0 ! ! A5 A(7,1,22) 118.7291 -DE/DX = 0.0 ! ! A6 A(1,2,4) 118.2167 -DE/DX = 0.0 ! ! A7 A(1,2,8) 90.1189 -DE/DX = 0.0 ! ! A8 A(1,2,23) 120.3282 -DE/DX = 0.0 ! ! A9 A(4,2,23) 120.7311 -DE/DX = 0.0 ! ! A10 A(8,2,23) 118.7261 -DE/DX = 0.0 ! ! A11 A(1,3,5) 119.9206 -DE/DX = 0.0 ! ! A12 A(1,3,14) 123.713 -DE/DX = 0.0 ! ! A13 A(1,3,21) 119.9707 -DE/DX = 0.0 ! ! A14 A(5,3,21) 116.2593 -DE/DX = 0.0 ! ! A15 A(14,3,21) 81.609 -DE/DX = 0.0 ! ! A16 A(2,4,6) 119.9256 -DE/DX = 0.0 ! ! A17 A(2,4,15) 123.708 -DE/DX = 0.0 ! ! A18 A(2,4,16) 119.971 -DE/DX = 0.0 ! ! A19 A(6,4,16) 116.257 -DE/DX = 0.0 ! ! A20 A(15,4,16) 81.5965 -DE/DX = 0.0 ! ! A21 A(3,5,6) 113.5585 -DE/DX = 0.0 ! ! A22 A(3,5,19) 107.4555 -DE/DX = 0.0 ! ! A23 A(3,5,20) 110.0844 -DE/DX = 0.0 ! ! A24 A(6,5,7) 88.7879 -DE/DX = 0.0 ! ! A25 A(6,5,14) 102.7143 -DE/DX = 0.0 ! ! A26 A(6,5,19) 109.0779 -DE/DX = 0.0 ! ! A27 A(6,5,20) 109.9453 -DE/DX = 0.0 ! ! A28 A(7,5,19) 158.107 -DE/DX = 0.0 ! ! A29 A(14,5,19) 147.6686 -DE/DX = 0.0 ! ! A30 A(14,5,20) 55.5656 -DE/DX = 0.0 ! ! A31 A(19,5,20) 106.4387 -DE/DX = 0.0 ! ! A32 A(4,6,5) 113.5602 -DE/DX = 0.0 ! ! A33 A(4,6,17) 107.4576 -DE/DX = 0.0 ! ! A34 A(4,6,18) 110.0819 -DE/DX = 0.0 ! ! A35 A(5,6,8) 88.8075 -DE/DX = 0.0 ! ! A36 A(5,6,15) 102.7475 -DE/DX = 0.0 ! ! A37 A(5,6,17) 109.078 -DE/DX = 0.0 ! ! A38 A(5,6,18) 109.9444 -DE/DX = 0.0 ! ! A39 A(8,6,17) 158.1009 -DE/DX = 0.0 ! ! A40 A(15,6,17) 147.6344 -DE/DX = 0.0 ! ! A41 A(15,6,18) 55.5495 -DE/DX = 0.0 ! ! A42 A(17,6,18) 106.4381 -DE/DX = 0.0 ! ! A43 A(1,7,5) 54.7007 -DE/DX = 0.0 ! ! A44 A(1,7,8) 89.8769 -DE/DX = 0.0 ! ! A45 A(1,7,10) 81.6005 -DE/DX = 0.0 ! ! A46 A(1,7,14) 119.2277 -DE/DX = 0.0 ! ! A47 A(1,7,20) 77.3425 -DE/DX = 0.0 ! ! A48 A(1,7,21) 48.4581 -DE/DX = 0.0 ! ! A49 A(3,7,8) 107.5786 -DE/DX = 0.0 ! ! A50 A(3,7,10) 100.0174 -DE/DX = 0.0 ! ! A51 A(3,7,20) 50.7182 -DE/DX = 0.0 ! ! A52 A(5,7,8) 91.2099 -DE/DX = 0.0 ! ! A53 A(5,7,10) 132.8447 -DE/DX = 0.0 ! ! A54 A(5,7,21) 49.3133 -DE/DX = 0.0 ! ! A55 A(8,7,10) 106.9975 -DE/DX = 0.0 ! ! A56 A(8,7,14) 126.146 -DE/DX = 0.0 ! ! A57 A(8,7,20) 99.3215 -DE/DX = 0.0 ! ! A58 A(8,7,21) 132.8051 -DE/DX = 0.0 ! ! A59 A(10,7,14) 120.5117 -DE/DX = 0.0 ! ! A60 A(10,7,20) 146.0593 -DE/DX = 0.0 ! ! A61 A(10,7,21) 89.8554 -DE/DX = 0.0 ! ! A62 A(14,7,20) 52.5294 -DE/DX = 0.0 ! ! A63 A(14,7,21) 73.9036 -DE/DX = 0.0 ! ! A64 A(20,7,21) 56.2992 -DE/DX = 0.0 ! ! A65 A(2,8,6) 54.703 -DE/DX = 0.0 ! ! A66 A(2,8,7) 89.8846 -DE/DX = 0.0 ! ! A67 A(2,8,11) 81.5983 -DE/DX = 0.0 ! ! A68 A(2,8,15) 119.2226 -DE/DX = 0.0 ! ! A69 A(2,8,16) 48.4591 -DE/DX = 0.0 ! ! A70 A(2,8,18) 77.3495 -DE/DX = 0.0 ! ! A71 A(4,8,7) 107.5746 -DE/DX = 0.0 ! ! A72 A(4,8,11) 100.0269 -DE/DX = 0.0 ! ! A73 A(4,8,18) 50.7252 -DE/DX = 0.0 ! ! A74 A(6,8,7) 91.1946 -DE/DX = 0.0 ! ! A75 A(6,8,11) 132.8533 -DE/DX = 0.0 ! ! A76 A(6,8,16) 49.313 -DE/DX = 0.0 ! ! A77 A(7,8,11) 106.9989 -DE/DX = 0.0 ! ! A78 A(7,8,15) 126.1519 -DE/DX = 0.0 ! ! A79 A(7,8,16) 132.8016 -DE/DX = 0.0 ! ! A80 A(7,8,18) 99.2932 -DE/DX = 0.0 ! ! A81 A(11,8,15) 120.504 -DE/DX = 0.0 ! ! A82 A(11,8,16) 89.8734 -DE/DX = 0.0 ! ! A83 A(11,8,18) 146.0861 -DE/DX = 0.0 ! ! A84 A(15,8,16) 73.8879 -DE/DX = 0.0 ! ! A85 A(15,8,18) 52.5443 -DE/DX = 0.0 ! ! A86 A(16,8,18) 56.3069 -DE/DX = 0.0 ! ! A87 A(10,9,11) 107.9646 -DE/DX = 0.0 ! ! A88 A(7,10,9) 109.0186 -DE/DX = 0.0 ! ! A89 A(7,10,12) 134.7613 -DE/DX = 0.0 ! ! A90 A(9,10,12) 116.2179 -DE/DX = 0.0 ! ! A91 A(8,11,9) 109.0176 -DE/DX = 0.0 ! ! A92 A(8,11,13) 134.7618 -DE/DX = 0.0 ! ! A93 A(9,11,13) 116.2184 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0046 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) 46.4078 -DE/DX = 0.0 ! ! D3 D(3,1,2,23) 170.3283 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -46.3959 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 0.0072 -DE/DX = 0.0 ! ! D6 D(7,1,2,23) 123.9277 -DE/DX = 0.0 ! ! D7 D(22,1,2,4) -170.321 -DE/DX = 0.0 ! ! D8 D(22,1,2,8) -123.9179 -DE/DX = 0.0 ! ! D9 D(22,1,2,23) 0.0026 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 33.6787 -DE/DX = 0.0 ! ! D11 D(2,1,3,14) -68.7255 -DE/DX = 0.0 ! ! D12 D(2,1,3,21) -169.2275 -DE/DX = 0.0 ! ! D13 D(22,1,3,5) -156.0361 -DE/DX = 0.0 ! ! D14 D(22,1,3,14) 101.5597 -DE/DX = 0.0 ! ! D15 D(22,1,3,21) 1.0577 -DE/DX = 0.0 ! ! D16 D(2,1,7,5) 91.5558 -DE/DX = 0.0 ! ! D17 D(2,1,7,8) -0.0139 -DE/DX = 0.0 ! ! D18 D(2,1,7,10) -107.2205 -DE/DX = 0.0 ! ! D19 D(2,1,7,14) 132.4166 -DE/DX = 0.0 ! ! D20 D(2,1,7,20) 99.57 -DE/DX = 0.0 ! ! D21 D(2,1,7,21) 155.4589 -DE/DX = 0.0 ! ! D22 D(22,1,7,5) -143.2039 -DE/DX = 0.0 ! ! D23 D(22,1,7,8) 125.2263 -DE/DX = 0.0 ! ! D24 D(22,1,7,10) 18.0197 -DE/DX = 0.0 ! ! D25 D(22,1,7,14) -102.3431 -DE/DX = 0.0 ! ! D26 D(22,1,7,20) -135.1897 -DE/DX = 0.0 ! ! D27 D(22,1,7,21) -79.3008 -DE/DX = 0.0 ! ! D28 D(1,2,4,6) -33.6738 -DE/DX = 0.0 ! ! D29 D(1,2,4,15) 68.7433 -DE/DX = 0.0 ! ! D30 D(1,2,4,16) 169.2246 -DE/DX = 0.0 ! ! D31 D(23,2,4,6) 156.0432 -DE/DX = 0.0 ! ! D32 D(23,2,4,15) -101.5397 -DE/DX = 0.0 ! ! D33 D(23,2,4,16) -1.0584 -DE/DX = 0.0 ! ! D34 D(1,2,8,6) -91.5594 -DE/DX = 0.0 ! ! D35 D(1,2,8,7) -0.0139 -DE/DX = 0.0 ! ! D36 D(1,2,8,11) 107.193 -DE/DX = 0.0 ! ! D37 D(1,2,8,15) -132.4551 -DE/DX = 0.0 ! ! D38 D(1,2,8,16) -155.4601 -DE/DX = 0.0 ! ! D39 D(1,2,8,18) -99.5668 -DE/DX = 0.0 ! ! D40 D(23,2,8,6) 143.2037 -DE/DX = 0.0 ! ! D41 D(23,2,8,7) -125.2508 -DE/DX = 0.0 ! ! D42 D(23,2,8,11) -18.0439 -DE/DX = 0.0 ! ! D43 D(23,2,8,15) 102.308 -DE/DX = 0.0 ! ! D44 D(23,2,8,16) 79.3029 -DE/DX = 0.0 ! ! D45 D(23,2,8,18) 135.1963 -DE/DX = 0.0 ! ! D46 D(1,3,5,6) -32.2286 -DE/DX = 0.0 ! ! D47 D(1,3,5,19) 88.4946 -DE/DX = 0.0 ! ! D48 D(1,3,5,20) -155.9851 -DE/DX = 0.0 ! ! D49 D(21,3,5,6) 169.8561 -DE/DX = 0.0 ! ! D50 D(21,3,5,19) -69.4206 -DE/DX = 0.0 ! ! D51 D(21,3,5,20) 46.0997 -DE/DX = 0.0 ! ! D52 D(2,4,6,5) 32.1937 -DE/DX = 0.0 ! ! D53 D(2,4,6,17) -88.5322 -DE/DX = 0.0 ! ! D54 D(2,4,6,18) 155.9483 -DE/DX = 0.0 ! ! D55 D(16,4,6,5) -169.8831 -DE/DX = 0.0 ! ! D56 D(16,4,6,17) 69.391 -DE/DX = 0.0 ! ! D57 D(16,4,6,18) -46.1284 -DE/DX = 0.0 ! ! D58 D(3,5,6,4) 0.0233 -DE/DX = 0.0 ! ! D59 D(3,5,6,8) -47.2721 -DE/DX = 0.0 ! ! D60 D(3,5,6,15) -66.1434 -DE/DX = 0.0 ! ! D61 D(3,5,6,17) 119.8327 -DE/DX = 0.0 ! ! D62 D(3,5,6,18) -123.8061 -DE/DX = 0.0 ! ! D63 D(7,5,6,4) 47.3047 -DE/DX = 0.0 ! ! D64 D(7,5,6,8) 0.0093 -DE/DX = 0.0 ! ! D65 D(7,5,6,15) -18.862 -DE/DX = 0.0 ! ! D66 D(7,5,6,17) 167.114 -DE/DX = 0.0 ! ! D67 D(7,5,6,18) -76.5248 -DE/DX = 0.0 ! ! D68 D(14,5,6,4) 66.1851 -DE/DX = 0.0 ! ! D69 D(14,5,6,8) 18.8897 -DE/DX = 0.0 ! ! D70 D(14,5,6,15) 0.0184 -DE/DX = 0.0 ! ! D71 D(14,5,6,17) -174.0056 -DE/DX = 0.0 ! ! D72 D(14,5,6,18) -57.6444 -DE/DX = 0.0 ! ! D73 D(19,5,6,4) -119.7821 -DE/DX = 0.0 ! ! D74 D(19,5,6,8) -167.0775 -DE/DX = 0.0 ! ! D75 D(19,5,6,15) 174.0511 -DE/DX = 0.0 ! ! D76 D(19,5,6,17) 0.0272 -DE/DX = 0.0 ! ! D77 D(19,5,6,18) 116.3884 -DE/DX = 0.0 ! ! D78 D(20,5,6,4) 123.8555 -DE/DX = 0.0 ! ! D79 D(20,5,6,8) 76.5601 -DE/DX = 0.0 ! ! D80 D(20,5,6,15) 57.6887 -DE/DX = 0.0 ! ! D81 D(20,5,6,17) -116.3352 -DE/DX = 0.0 ! ! D82 D(20,5,6,18) 0.026 -DE/DX = 0.0 ! ! D83 D(6,5,7,1) -89.0103 -DE/DX = 0.0 ! ! D84 D(6,5,7,8) -0.018 -DE/DX = 0.0 ! ! D85 D(6,5,7,10) -114.7505 -DE/DX = 0.0 ! ! D86 D(6,5,7,21) -151.438 -DE/DX = 0.0 ! ! D87 D(19,5,7,1) 56.4895 -DE/DX = 0.0 ! ! D88 D(19,5,7,8) 145.4818 -DE/DX = 0.0 ! ! D89 D(19,5,7,10) 30.7493 -DE/DX = 0.0 ! ! D90 D(19,5,7,21) -5.9381 -DE/DX = 0.0 ! ! D91 D(7,5,14,3) -55.4642 -DE/DX = 0.0 ! ! D92 D(5,6,8,2) 88.9947 -DE/DX = 0.0 ! ! D93 D(5,6,8,7) -0.018 -DE/DX = 0.0 ! ! D94 D(5,6,8,11) 114.7046 -DE/DX = 0.0 ! ! D95 D(5,6,8,16) 151.4224 -DE/DX = 0.0 ! ! D96 D(17,6,8,2) -56.5691 -DE/DX = 0.0 ! ! D97 D(17,6,8,7) -145.5818 -DE/DX = 0.0 ! ! D98 D(17,6,8,11) -30.8592 -DE/DX = 0.0 ! ! D99 D(17,6,8,16) 5.8586 -DE/DX = 0.0 ! ! D100 D(8,6,15,4) 55.488 -DE/DX = 0.0 ! ! D101 D(1,7,8,2) 0.0072 -DE/DX = 0.0 ! ! D102 D(1,7,8,4) 25.5582 -DE/DX = 0.0 ! ! D103 D(1,7,8,6) 54.6984 -DE/DX = 0.0 ! ! D104 D(1,7,8,11) -81.1686 -DE/DX = 0.0 ! ! D105 D(1,7,8,15) 127.1031 -DE/DX = 0.0 ! ! D106 D(1,7,8,16) 25.0891 -DE/DX = 0.0 ! ! D107 D(1,7,8,18) 77.1662 -DE/DX = 0.0 ! ! D108 D(3,7,8,2) -25.5341 -DE/DX = 0.0 ! ! D109 D(3,7,8,4) 0.0169 -DE/DX = 0.0 ! ! D110 D(3,7,8,6) 29.1571 -DE/DX = 0.0 ! ! D111 D(3,7,8,11) -106.7099 -DE/DX = 0.0 ! ! D112 D(3,7,8,15) 101.5618 -DE/DX = 0.0 ! ! D113 D(3,7,8,16) -0.4522 -DE/DX = 0.0 ! ! D114 D(3,7,8,18) 51.6249 -DE/DX = 0.0 ! ! D115 D(5,7,8,2) -54.6811 -DE/DX = 0.0 ! ! D116 D(5,7,8,4) -29.1302 -DE/DX = 0.0 ! ! D117 D(5,7,8,6) 0.01 -DE/DX = 0.0 ! ! D118 D(5,7,8,11) -135.8569 -DE/DX = 0.0 ! ! D119 D(5,7,8,15) 72.4147 -DE/DX = 0.0 ! ! D120 D(5,7,8,16) -29.5993 -DE/DX = 0.0 ! ! D121 D(5,7,8,18) 22.4778 -DE/DX = 0.0 ! ! D122 D(10,7,8,2) 81.1829 -DE/DX = 0.0 ! ! D123 D(10,7,8,4) 106.7339 -DE/DX = 0.0 ! ! D124 D(10,7,8,6) 135.8741 -DE/DX = 0.0 ! ! D125 D(10,7,8,11) 0.0072 -DE/DX = 0.0 ! ! D126 D(10,7,8,15) -151.7212 -DE/DX = 0.0 ! ! D127 D(10,7,8,16) 106.2648 -DE/DX = 0.0 ! ! D128 D(10,7,8,18) 158.3419 -DE/DX = 0.0 ! ! D129 D(14,7,8,2) -127.0853 -DE/DX = 0.0 ! ! D130 D(14,7,8,4) -101.5343 -DE/DX = 0.0 ! ! D131 D(14,7,8,6) -72.3941 -DE/DX = 0.0 ! ! D132 D(14,7,8,11) 151.7389 -DE/DX = 0.0 ! ! D133 D(14,7,8,15) 0.0106 -DE/DX = 0.0 ! ! D134 D(14,7,8,16) -102.0034 -DE/DX = 0.0 ! ! D135 D(14,7,8,18) -49.9263 -DE/DX = 0.0 ! ! D136 D(20,7,8,2) -77.1423 -DE/DX = 0.0 ! ! D137 D(20,7,8,4) -51.5913 -DE/DX = 0.0 ! ! D138 D(20,7,8,6) -22.4511 -DE/DX = 0.0 ! ! D139 D(20,7,8,11) -158.3181 -DE/DX = 0.0 ! ! D140 D(20,7,8,15) 49.9536 -DE/DX = 0.0 ! ! D141 D(20,7,8,16) -52.0604 -DE/DX = 0.0 ! ! D142 D(20,7,8,18) 0.0167 -DE/DX = 0.0 ! ! D143 D(21,7,8,2) -25.0485 -DE/DX = 0.0 ! ! D144 D(21,7,8,4) 0.5025 -DE/DX = 0.0 ! ! D145 D(21,7,8,6) 29.6427 -DE/DX = 0.0 ! ! D146 D(21,7,8,11) -106.2243 -DE/DX = 0.0 ! ! D147 D(21,7,8,15) 102.0474 -DE/DX = 0.0 ! ! D148 D(21,7,8,16) 0.0333 -DE/DX = 0.0 ! ! D149 D(21,7,8,18) 52.1105 -DE/DX = 0.0 ! ! D150 D(1,7,10,9) 86.9516 -DE/DX = 0.0 ! ! D151 D(1,7,10,12) -93.6299 -DE/DX = 0.0 ! ! D152 D(3,7,10,9) 111.6742 -DE/DX = 0.0 ! ! D153 D(3,7,10,12) -68.9073 -DE/DX = 0.0 ! ! D154 D(5,7,10,9) 107.9467 -DE/DX = 0.0 ! ! D155 D(5,7,10,12) -72.6349 -DE/DX = 0.0 ! ! D156 D(8,7,10,9) -0.3311 -DE/DX = 0.0 ! ! D157 D(8,7,10,12) 179.0873 -DE/DX = 0.0 ! ! D158 D(14,7,10,9) -153.9775 -DE/DX = 0.0 ! ! D159 D(14,7,10,12) 25.4409 -DE/DX = 0.0 ! ! D160 D(20,7,10,9) 138.9187 -DE/DX = 0.0 ! ! D161 D(20,7,10,12) -41.6629 -DE/DX = 0.0 ! ! D162 D(21,7,10,9) 134.8855 -DE/DX = 0.0 ! ! D163 D(21,7,10,12) -45.6961 -DE/DX = 0.0 ! ! D164 D(2,8,11,9) -86.9709 -DE/DX = 0.0 ! ! D165 D(2,8,11,13) 93.6119 -DE/DX = 0.0 ! ! D166 D(4,8,11,9) -111.6863 -DE/DX = 0.0 ! ! D167 D(4,8,11,13) 68.8965 -DE/DX = 0.0 ! ! D168 D(6,8,11,9) -107.9426 -DE/DX = 0.0 ! ! D169 D(6,8,11,13) 72.6403 -DE/DX = 0.0 ! ! D170 D(7,8,11,9) 0.319 -DE/DX = 0.0 ! ! D171 D(7,8,11,13) -179.0981 -DE/DX = 0.0 ! ! D172 D(15,8,11,9) 153.9666 -DE/DX = 0.0 ! ! D173 D(15,8,11,13) -25.4505 -DE/DX = 0.0 ! ! D174 D(16,8,11,9) -134.902 -DE/DX = 0.0 ! ! D175 D(16,8,11,13) 45.6809 -DE/DX = 0.0 ! ! D176 D(18,8,11,9) -138.913 -DE/DX = 0.0 ! ! D177 D(18,8,11,13) 41.6699 -DE/DX = 0.0 ! ! D178 D(11,9,10,7) 0.5309 -DE/DX = 0.0 ! ! D179 D(11,9,10,12) -179.0088 -DE/DX = 0.0 ! ! D180 D(10,9,11,8) -0.5264 -DE/DX = 0.0 ! ! D181 D(10,9,11,13) 179.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845904 0.698370 1.436205 2 6 0 -0.845989 -0.698813 1.435798 3 6 0 -1.303347 1.357243 0.297239 4 6 0 -1.303251 -1.357135 0.296395 5 6 0 -2.401774 0.761748 -0.515499 6 6 0 -2.401661 -0.761182 -0.516145 7 6 0 0.277187 0.704245 -1.026076 8 6 0 0.277196 -0.704336 -1.026100 9 8 0 2.154735 -0.000075 0.218606 10 6 0 1.466878 1.139578 -0.243201 11 6 0 1.466812 -1.139712 -0.243122 12 8 0 1.949452 2.219516 0.057872 13 8 0 1.949297 -2.219663 0.058046 14 1 0 -0.142405 1.348935 -1.802541 15 1 0 -0.142165 -1.349089 -1.802763 16 1 0 -1.153376 -2.444340 0.190996 17 1 0 -3.376314 -1.129467 -0.088879 18 1 0 -2.352314 -1.143689 -1.570192 19 1 0 -3.376245 1.129680 -0.087510 20 1 0 -2.352895 1.145034 -1.569332 21 1 0 -1.153155 2.444259 0.192226 22 1 0 -0.348709 1.253913 2.245869 23 1 0 -0.348939 -1.254798 2.245250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397184 0.000000 3 C 1.393059 2.394339 0.000000 4 C 2.394460 1.393096 2.714378 0.000000 5 C 2.496777 2.891585 1.490536 2.521029 0.000000 6 C 2.891772 2.496815 2.521034 1.490599 1.522929 7 C 2.706325 3.048101 2.162327 2.914790 2.727788 8 C 3.048259 2.706014 2.915382 2.161701 3.096287 9 O 3.312734 3.312723 3.715754 3.715552 4.677718 10 C 2.892064 3.398246 2.830831 3.768071 3.896584 11 C 3.398138 2.891749 3.768363 2.830477 4.319224 12 O 3.468097 4.269638 3.373650 4.840393 4.624608 13 O 4.269354 3.467680 4.840575 3.373401 5.305617 14 H 3.377517 3.895528 2.399361 3.616063 2.665711 15 H 3.895927 3.377351 3.616985 2.398885 3.349404 16 H 3.394365 2.165845 3.806024 1.102537 3.512354 17 H 3.474169 2.985406 3.260369 2.120816 2.169891 18 H 3.834173 3.391593 3.292764 2.151799 2.178420 19 H 2.985023 3.473622 2.120548 3.260205 1.126119 20 H 3.391723 3.834233 2.151899 3.292953 1.122436 21 H 2.165645 3.394072 1.102356 3.805782 2.211508 22 H 1.100629 2.171783 2.172365 3.395463 3.475982 23 H 2.171725 1.100631 3.395350 2.172377 3.987771 6 7 8 9 10 6 C 0.000000 7 C 3.095760 0.000000 8 C 2.727556 1.408580 0.000000 9 O 4.677594 2.360187 2.360175 0.000000 10 C 4.318910 1.489219 2.329869 1.408978 0.000000 11 C 3.896526 2.329893 1.489226 1.408972 2.279290 12 O 5.305303 2.503489 3.538409 2.234851 1.220569 13 O 4.624683 3.538433 2.503499 2.234851 3.407048 14 H 3.348380 1.092969 2.234915 3.343906 2.250592 15 H 2.665772 2.235011 1.093058 3.343878 3.348838 16 H 2.211625 3.666246 2.560366 4.113246 4.460799 17 H 1.126117 4.193913 3.795689 5.653545 5.350598 18 H 1.122392 3.259631 2.720918 4.982082 4.643322 19 H 2.170000 3.795981 4.194306 5.653476 4.845636 20 H 2.178357 2.721535 3.260774 4.982641 4.043429 21 H 3.512180 2.560818 3.666588 4.113101 2.959116 22 H 3.987974 3.376315 3.864230 3.456806 3.083002 23 H 3.476007 3.864124 3.375912 3.456877 3.901617 11 12 13 14 15 11 C 0.000000 12 O 3.407044 0.000000 13 O 1.220568 4.439179 0.000000 14 H 3.348840 2.931708 4.535625 0.000000 15 H 2.250584 4.535610 2.931676 2.698023 0.000000 16 H 2.959037 5.603286 3.113637 4.402861 2.489417 17 H 4.845593 6.292933 5.438037 4.420100 3.666790 18 H 4.043125 5.697976 4.723636 3.339290 2.231824 19 H 5.350660 5.438007 6.292907 3.667033 4.421047 20 H 4.644250 4.723609 5.698982 2.232090 3.341027 21 H 4.460785 3.113636 5.603158 2.490069 4.403586 22 H 3.901363 3.316815 4.704586 4.054777 4.817644 23 H 3.082562 4.705112 3.316129 4.817332 4.054387 16 17 18 19 20 16 H 0.000000 17 H 2.597821 0.000000 18 H 2.496183 1.800852 0.000000 19 H 4.218096 2.259148 2.900860 0.000000 20 H 4.173872 2.900428 2.288723 1.800911 0.000000 21 H 4.888599 4.218172 4.173424 2.597787 2.496086 22 H 4.306631 4.505324 4.932064 3.824404 4.310960 23 H 2.506410 3.824770 4.310853 4.504673 4.932146 21 22 23 21 H 0.000000 22 H 2.506294 0.000000 23 H 4.306355 2.508711 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 -0.845975 0.698275 1.436181 2 6 0 -0.845880 -0.698909 1.435773 3 6 0 -1.303504 1.357089 0.297215 4 6 0 -1.303057 -1.357289 0.296371 5 6 0 -2.401853 0.761451 -0.515523 6 6 0 -2.401544 -0.761478 -0.516169 7 6 0 0.277115 0.704294 -1.026100 8 6 0 0.277306 -0.704286 -1.026124 9 8 0 2.154753 0.000218 0.218582 10 6 0 1.466750 1.139781 -0.243226 11 6 0 1.466978 -1.139509 -0.243146 12 8 0 1.949184 2.219782 0.057847 13 8 0 1.949602 -2.219397 0.058022 14 1 0 -0.142560 1.348930 -1.802565 15 1 0 -0.141972 -1.349093 -1.802787 16 1 0 -1.153042 -2.444475 0.190972 17 1 0 -3.376150 -1.129889 -0.088903 18 1 0 -2.352148 -1.143979 -1.570217 19 1 0 -3.376372 1.129258 -0.087534 20 1 0 -2.353024 1.144744 -1.569356 21 1 0 -1.153452 2.444124 0.192201 22 1 0 -0.348852 1.253882 2.245845 23 1 0 -0.348758 -1.254829 2.245225 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578274 0.8581910 0.6509996 ********************************************************************** 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 -1.22981 Alpha occ. eigenvalues -- -1.19323 -1.18302 -0.96999 -0.89294 -0.87036 Alpha occ. eigenvalues -- -0.83217 -0.81046 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64366 -0.62921 -0.60027 -0.58562 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54050 -0.52974 -0.52508 Alpha occ. eigenvalues -- -0.48003 -0.47291 -0.45833 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42900 -0.42333 -0.36841 -0.34508 Alpha virt. eigenvalues -- -0.03567 -0.02014 0.02870 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09392 0.10661 0.11412 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12816 0.13411 0.13821 0.14165 Alpha virt. eigenvalues -- 0.14321 0.14625 0.15075 0.15204 0.15540 Alpha virt. eigenvalues -- 0.15824 0.16196 0.17500 0.18342 0.19149 Alpha virt. eigenvalues -- 0.19772 0.22913 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150410 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150342 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083268 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083368 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140058 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140040 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 4.207053 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206842 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258686 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678865 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678885 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265293 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.265278 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826740 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826736 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861272 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.900625 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909903 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 0.900621 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909882 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861280 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.847265 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847284 Mulliken atomic charges: 1 1 C -0.150410 2 C -0.150342 3 C -0.083268 4 C -0.083368 5 C -0.140058 6 C -0.140040 7 C -0.207053 8 C -0.206842 9 O -0.258686 10 C 0.321135 11 C 0.321115 12 O -0.265293 13 O -0.265278 14 H 0.173260 15 H 0.173264 16 H 0.138728 17 H 0.099375 18 H 0.090097 19 H 0.099379 20 H 0.090118 21 H 0.138720 22 H 0.152735 23 H 0.152716 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002324 2 C 0.002374 3 C 0.055451 4 C 0.055360 5 C 0.049439 6 C 0.049431 7 C -0.033793 8 C -0.033579 9 O -0.258686 10 C 0.321135 11 C 0.321115 12 O -0.265293 13 O -0.265278 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8582 Y= -0.0011 Z= -1.9275 Tot= 6.1672 N-N= 4.686299935686D+02 E-N=-8.394636150046D+02 KE=-4.711713332897D+01 1|1|UNPC-CHWS-122|FTS|RAM1|ZDO|C10H10O3|YY2809|09-Nov-2011|0||# opt=(t s,modredundant) am1 geom=connectivity||endo_opt3||0,1|C,-0.8459037732, 0.6983702805,1.4362052886|C,-0.8459890171,-0.6988131714,1.4357975326|C ,-1.3033473551,1.357243435,0.2972388316|C,-1.3032513661,-1.3571348197, 0.2963946183|C,-2.4017736114,0.7617476105,-0.5154988896|C,-2.401661263 6,-0.7611816256,-0.516144838|C,0.2771869315,0.7042445945,-1.0260762254 |C,0.2771960793,-0.7043355842,-1.0260998924|O,2.154734502,-0.000074589 6,0.2186055894|C,1.4668783341,1.1395776559,-0.2432014509|C,1.466812085 3,-1.1397121775,-0.2431218639|O,1.9494515211,2.2195159004,0.0578715061 |O,1.9492965416,-2.2196631562,0.0580457985|H,-0.1424049695,1.348934692 2,-1.8025412078|H,-0.1421654038,-1.3490885866,-1.8027629051|H,-1.15337 63389,-2.4443402082,0.1909957968|H,-3.3763144255,-1.1294670642,-0.0888 791237|H,-2.3523143917,-1.14368854,-1.5701924611|H,-3.3762452965,1.129 6800913,-0.087509608|H,-2.3528946832,1.1450340591,-1.5693321364|H,-1.1 531552058,2.4442591186,0.1922255641|H,-0.3487088757,1.253912922,2.2458 687068|H,-0.3489393679,-1.254797637,2.2452495196||Version=IA32W-G09Rev B.01|State=1-A|HF=-0.0515048|RMSD=5.307e-009|RMSF=3.684e-005|Dipole=-2 .304797,-0.0001407,-0.7583525|PG=C01 [X(C10H10O3)]||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 14:20:07 2011.