Entering Link 1 = C:\G09W\l1.exe PID= 3752. 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_opt2.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=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; 1/14=-1,18=20,19=15/3(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; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- endo_opt2 --------- 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 0.27732 -0.70423 -1.0262 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 F B 3 7 F 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) 2.7063 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 Frozen ! ! 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 Frozen ! ! 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) 90.119 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) 118.7262 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) 116.2594 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) 88.8076 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) 158.1008 estimate D2E/DX2 ! ! A40 A(15,6,17) 147.6343 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) 89.8765 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) 107.578 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) 91.2095 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) 106.9977 estimate D2E/DX2 ! ! A56 A(8,7,14) 126.1461 estimate D2E/DX2 ! ! A57 A(8,7,20) 99.3212 estimate D2E/DX2 ! ! A58 A(8,7,21) 132.8045 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) 54.7033 estimate D2E/DX2 ! ! A66 A(2,8,7) 89.885 estimate D2E/DX2 ! ! A67 A(2,8,11) 81.5987 estimate D2E/DX2 ! ! A68 A(2,8,15) 119.2235 estimate D2E/DX2 ! ! A69 A(2,8,16) 48.4593 estimate D2E/DX2 ! ! A70 A(2,8,18) 77.3498 estimate D2E/DX2 ! ! A71 A(4,8,7) 107.5752 estimate D2E/DX2 ! ! A72 A(4,8,11) 100.0275 estimate D2E/DX2 ! ! A73 A(4,8,18) 50.7254 estimate D2E/DX2 ! ! A74 A(6,8,7) 91.195 estimate D2E/DX2 ! ! A75 A(6,8,11) 132.854 estimate D2E/DX2 ! ! A76 A(6,8,16) 49.3132 estimate D2E/DX2 ! ! A77 A(7,8,11) 106.9986 estimate D2E/DX2 ! ! A78 A(7,8,15) 126.1516 estimate D2E/DX2 ! ! A79 A(7,8,16) 132.8022 estimate D2E/DX2 ! ! A80 A(7,8,18) 99.2935 estimate D2E/DX2 ! ! A81 A(11,8,15) 120.5038 estimate D2E/DX2 ! ! A82 A(11,8,16) 89.8738 estimate D2E/DX2 ! ! A83 A(11,8,18) 146.0868 estimate D2E/DX2 ! ! A84 A(15,8,16) 73.8885 estimate D2E/DX2 ! ! A85 A(15,8,18) 52.5447 estimate D2E/DX2 ! ! A86 A(16,8,18) 56.3071 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) 109.0178 estimate D2E/DX2 ! ! A92 A(8,11,13) 134.7616 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) 46.4076 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) 0.0071 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) -123.918 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) -0.0137 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) 125.2266 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) -91.5593 estimate D2E/DX2 ! ! D35 D(1,2,8,7) -0.0137 estimate D2E/DX2 ! ! D36 D(1,2,8,11) 107.1928 estimate D2E/DX2 ! ! D37 D(1,2,8,15) -132.4551 estimate D2E/DX2 ! ! D38 D(1,2,8,16) -155.4602 estimate D2E/DX2 ! ! D39 D(1,2,8,18) -99.5667 estimate D2E/DX2 ! ! D40 D(23,2,8,6) 143.2037 estimate D2E/DX2 ! ! D41 D(23,2,8,7) -125.2507 estimate D2E/DX2 ! ! D42 D(23,2,8,11) -18.0442 estimate D2E/DX2 ! ! D43 D(23,2,8,15) 102.3079 estimate D2E/DX2 ! ! D44 D(23,2,8,16) 79.3028 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) -47.2719 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) 0.0094 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) 18.8898 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) -167.0774 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) 76.5602 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) -0.0182 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) 145.4816 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) -0.0182 estimate D2E/DX2 ! ! D94 D(5,6,8,11) 114.7045 estimate D2E/DX2 ! ! D95 D(5,6,8,16) 151.4224 estimate D2E/DX2 ! ! D96 D(17,6,8,2) -56.5689 estimate D2E/DX2 ! ! D97 D(17,6,8,7) -145.5819 estimate D2E/DX2 ! ! D98 D(17,6,8,11) -30.8591 estimate D2E/DX2 ! ! D99 D(17,6,8,16) 5.8588 estimate D2E/DX2 ! ! D100 D(8,6,15,4) 55.4877 estimate D2E/DX2 ! ! D101 D(1,7,8,2) 0.0071 estimate D2E/DX2 ! ! D102 D(1,7,8,4) 25.5582 estimate D2E/DX2 ! ! D103 D(1,7,8,6) 54.6985 estimate D2E/DX2 ! ! D104 D(1,7,8,11) -81.1693 estimate D2E/DX2 ! ! D105 D(1,7,8,15) 127.1043 estimate D2E/DX2 ! ! D106 D(1,7,8,16) 25.0891 estimate D2E/DX2 ! ! D107 D(1,7,8,18) 77.1665 estimate D2E/DX2 ! ! D108 D(3,7,8,2) -25.5342 estimate D2E/DX2 ! ! D109 D(3,7,8,4) 0.0169 estimate D2E/DX2 ! ! D110 D(3,7,8,6) 29.1572 estimate D2E/DX2 ! ! D111 D(3,7,8,11) -106.7105 estimate D2E/DX2 ! ! D112 D(3,7,8,15) 101.563 estimate D2E/DX2 ! ! D113 D(3,7,8,16) -0.4522 estimate D2E/DX2 ! ! D114 D(3,7,8,18) 51.6252 estimate D2E/DX2 ! ! D115 D(5,7,8,2) -54.6813 estimate D2E/DX2 ! ! D116 D(5,7,8,4) -29.1302 estimate D2E/DX2 ! ! D117 D(5,7,8,6) 0.0102 estimate D2E/DX2 ! ! D118 D(5,7,8,11) -135.8576 estimate D2E/DX2 ! ! D119 D(5,7,8,15) 72.416 estimate D2E/DX2 ! ! D120 D(5,7,8,16) -29.5993 estimate D2E/DX2 ! ! D121 D(5,7,8,18) 22.4781 estimate D2E/DX2 ! ! D122 D(10,7,8,2) 81.1827 estimate D2E/DX2 ! ! D123 D(10,7,8,4) 106.7338 estimate D2E/DX2 ! ! D124 D(10,7,8,6) 135.8741 estimate D2E/DX2 ! ! D125 D(10,7,8,11) 0.0063 estimate D2E/DX2 ! ! D126 D(10,7,8,15) -151.7201 estimate D2E/DX2 ! ! D127 D(10,7,8,16) 106.2646 estimate D2E/DX2 ! ! D128 D(10,7,8,18) 158.342 estimate D2E/DX2 ! ! D129 D(14,7,8,2) -127.085 estimate D2E/DX2 ! ! D130 D(14,7,8,4) -101.5339 estimate D2E/DX2 ! ! D131 D(14,7,8,6) -72.3936 estimate D2E/DX2 ! ! D132 D(14,7,8,11) 151.7387 estimate D2E/DX2 ! ! D133 D(14,7,8,15) 0.0122 estimate D2E/DX2 ! ! D134 D(14,7,8,16) -102.003 estimate D2E/DX2 ! ! D135 D(14,7,8,18) -49.9256 estimate D2E/DX2 ! ! D136 D(20,7,8,2) -77.1424 estimate D2E/DX2 ! ! D137 D(20,7,8,4) -51.5913 estimate D2E/DX2 ! ! D138 D(20,7,8,6) -22.4509 estimate D2E/DX2 ! ! D139 D(20,7,8,11) -158.3187 estimate D2E/DX2 ! ! D140 D(20,7,8,15) 49.9549 estimate D2E/DX2 ! ! D141 D(20,7,8,16) -52.0604 estimate D2E/DX2 ! ! D142 D(20,7,8,18) 0.017 estimate D2E/DX2 ! ! D143 D(21,7,8,2) -25.0487 estimate D2E/DX2 ! ! D144 D(21,7,8,4) 0.5024 estimate D2E/DX2 ! ! D145 D(21,7,8,6) 29.6428 estimate D2E/DX2 ! ! D146 D(21,7,8,11) -106.225 estimate D2E/DX2 ! ! D147 D(21,7,8,15) 102.0486 estimate D2E/DX2 ! ! D148 D(21,7,8,16) 0.0333 estimate D2E/DX2 ! ! D149 D(21,7,8,18) 52.1107 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) -0.3306 estimate D2E/DX2 ! ! D157 D(8,7,10,12) 179.0878 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) -86.9707 estimate D2E/DX2 ! ! D165 D(2,8,11,13) 93.6115 estimate D2E/DX2 ! ! D166 D(4,8,11,9) -111.6862 estimate D2E/DX2 ! ! D167 D(4,8,11,13) 68.8961 estimate D2E/DX2 ! ! D168 D(6,8,11,9) -107.9424 estimate D2E/DX2 ! ! D169 D(6,8,11,13) 72.6398 estimate D2E/DX2 ! ! D170 D(7,8,11,9) 0.3199 estimate D2E/DX2 ! ! D171 D(7,8,11,13) -179.0979 estimate D2E/DX2 ! ! D172 D(15,8,11,9) 153.9657 estimate D2E/DX2 ! ! D173 D(15,8,11,13) -25.4521 estimate D2E/DX2 ! ! D174 D(16,8,11,9) -134.902 estimate D2E/DX2 ! ! D175 D(16,8,11,13) 45.6803 estimate D2E/DX2 ! ! D176 D(18,8,11,9) -138.9134 estimate D2E/DX2 ! ! D177 D(18,8,11,13) 41.6688 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) -0.527 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845960 0.698294 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 -2.401746 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 0.277319 -0.704228 -1.026203 9 8 0 2.154880 0.000018 0.218492 10 6 0 1.466973 1.139633 -0.243280 11 6 0 1.466964 -1.139597 -0.243249 12 8 0 1.949517 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 -1.802703 16 1 0 -1.153654 -2.444309 0.191200 17 1 0 -3.376394 -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 2.444234 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 1.393059 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 2.727850 8 C 3.048322 2.706342 2.915372 2.162366 3.096330 9 O 3.312922 3.313156 3.715813 3.716135 4.677805 10 C 2.892248 3.398635 2.830895 3.768601 3.896654 11 C 3.398238 2.892124 3.768369 2.831090 4.319278 12 O 3.468289 4.270003 3.373708 4.840866 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 2.399295 3.349338 16 H 3.394210 2.165676 3.805944 1.102380 3.512261 17 H 3.474135 2.985337 3.260422 2.120578 2.169960 18 H 3.834105 3.391577 3.292748 2.151829 2.178418 19 H 2.984993 3.473598 2.120577 3.260079 1.126119 20 H 3.391686 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 3.395457 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 2.727767 1.408506 0.000000 9 O 4.677787 2.360191 2.360183 0.000000 10 C 4.319082 1.489225 2.329821 1.408961 0.000000 11 C 3.896705 2.329841 1.489234 1.408956 2.279230 12 O 5.305453 2.503491 3.538357 2.234831 1.220569 13 O 4.624811 3.538377 2.503502 2.234831 3.406994 14 H 3.348530 1.092926 2.234813 3.343866 2.250556 15 H 2.665873 2.234871 1.092932 3.343782 3.348708 16 H 2.211488 3.666479 2.560788 4.113621 4.461065 17 H 1.126117 4.194100 3.795933 5.653779 5.350788 18 H 1.122432 3.259701 2.721012 4.982174 4.643394 19 H 2.169961 3.796051 4.194356 5.653579 4.845721 20 H 2.178425 2.721520 3.260721 4.982639 4.043421 21 H 3.512239 2.560795 3.666514 4.113071 2.959089 22 H 3.987919 3.376362 3.864233 3.456929 3.083119 23 H 3.475973 3.864422 3.376231 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 4.535481 2.931589 2.697911 0.000000 16 H 2.959503 5.603514 3.114092 4.403026 2.489736 17 H 4.845830 6.293096 5.438240 4.420241 3.666938 18 H 4.043200 5.698036 4.723673 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 4.460717 3.113603 5.603081 2.490024 4.403416 22 H 3.901401 3.316962 4.704598 4.054766 4.817471 23 H 3.082987 4.705507 3.316483 4.817541 4.054453 16 17 18 19 20 16 H 0.000000 17 H 2.597648 0.000000 18 H 2.496145 1.800932 0.000000 19 H 4.217906 2.259126 2.900830 0.000000 20 H 4.173821 2.900512 2.288729 1.800938 0.000000 21 H 4.888544 4.218250 4.173432 2.597867 2.496093 22 H 4.306480 4.505294 4.931992 3.824383 4.310908 23 H 2.506267 3.824713 4.310836 4.504667 4.932199 21 22 23 21 H 0.000000 22 H 2.506274 0.000000 23 H 4.306474 2.508794 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 -0.845960 0.698294 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 -2.401746 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 0.277319 -0.704228 -1.026203 9 8 0 2.154880 0.000018 0.218492 10 6 0 1.466973 1.139633 -0.243280 11 6 0 1.466964 -1.139597 -0.243249 12 8 0 1.949517 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 -1.802703 16 1 0 -1.153654 -2.444309 0.191200 17 1 0 -3.376394 -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 2.444234 0.192208 22 1 0 -0.348740 1.253839 2.245849 23 1 0 -0.349157 -1.254955 2.245366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578029 0.8581018 0.6509565 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 468.6226791739 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) = -0.515047970098E-01 A.U. after 16 cycles Convg = 0.5233D-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 -1.22985 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 -0.52507 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 -- 0.06915 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 4.150361 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 4.083419 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083400 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140036 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 4.206895 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.206903 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.258664 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.678882 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678891 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265270 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 6.265267 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826734 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826735 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 0.900621 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 0.847281 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.847285 Mulliken atomic charges: 1 1 C -0.150361 2 C -0.150350 3 C -0.083419 4 C -0.083400 5 C -0.140036 6 C -0.140039 7 C -0.206895 8 C -0.206903 9 O -0.258664 10 C 0.321118 11 C 0.321109 12 O -0.265270 13 O -0.265267 14 H 0.173266 15 H 0.173265 16 H 0.138719 17 H 0.099379 18 H 0.090102 19 H 0.099376 20 H 0.090109 21 H 0.138726 22 H 0.152719 23 H 0.152715 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002357 2 C 0.002365 3 C 0.055307 4 C 0.055319 5 C 0.049450 6 C 0.049443 7 C -0.033629 8 C -0.033638 9 O -0.258664 10 C 0.321118 11 C 0.321109 12 O -0.265270 13 O -0.265267 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= 4.686226791739D+02 E-N=-8.394487876316D+02 KE=-4.711706571260D+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 -0.000005462 -0.000004242 -0.000003889 2 6 0.000002871 0.000007270 0.000008437 3 6 0.000003082 0.000003432 -0.000008730 4 6 0.000019086 -0.000017927 -0.000006808 5 6 0.000004874 -0.000000987 0.000007845 6 6 -0.000012746 0.000008711 -0.000005583 7 6 -0.000000674 -0.000016356 0.000002415 8 6 -0.000000861 -0.000000097 0.000003031 9 8 0.000002927 0.000001948 0.000000677 10 6 -0.000001568 0.000003384 0.000002038 11 6 -0.000000961 0.000002344 -0.000001558 12 8 -0.000000382 0.000000675 0.000000449 13 8 -0.000000160 -0.000000440 -0.000000289 14 1 -0.000000189 0.000002684 0.000000751 15 1 -0.000005095 0.000006152 -0.000000344 16 1 -0.000003789 0.000006914 0.000001746 17 1 -0.000000025 0.000000488 0.000000928 18 1 -0.000000780 -0.000000069 -0.000000297 19 1 0.000001051 0.000000318 -0.000000536 20 1 0.000002863 -0.000000355 0.000000882 21 1 -0.000003259 -0.000002647 -0.000002663 22 1 -0.000000134 -0.000000554 0.000000779 23 1 -0.000000670 -0.000000645 0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019086 RMS 0.000005222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006752 RMS 0.000001218 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00839 0.00929 0.00951 0.00963 0.01127 Eigenvalues --- 0.01707 0.02272 0.02321 0.02499 0.02663 Eigenvalues --- 0.02736 0.02906 0.03051 0.03343 0.03572 Eigenvalues --- 0.03750 0.04068 0.04244 0.04676 0.05026 Eigenvalues --- 0.05417 0.06343 0.06364 0.06602 0.07177 Eigenvalues --- 0.07831 0.08031 0.09032 0.09246 0.09479 Eigenvalues --- 0.09732 0.10679 0.11565 0.13406 0.13779 Eigenvalues --- 0.15628 0.18165 0.20465 0.22594 0.24431 Eigenvalues --- 0.24999 0.24999 0.25514 0.25778 0.26542 Eigenvalues --- 0.27033 0.27705 0.30705 0.30951 0.30952 Eigenvalues --- 0.31487 0.32092 0.32920 0.33612 0.33613 Eigenvalues --- 0.34796 0.38865 0.42923 0.43070 0.95132 Eigenvalues --- 0.951321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.38915156D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000938 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 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 0.00000 0.00000 2.64040 R2 2.63250 0.00000 0.00000 0.00000 0.00000 2.63250 R3 5.11443 0.00000 0.00000 0.00001 0.00001 5.11444 R4 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R5 2.63248 0.00000 0.00000 0.00002 0.00002 2.63250 R6 5.11425 0.00000 0.00000 0.00002 0.00002 5.11426 R7 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R8 2.81671 0.00000 0.00000 -0.00002 -0.00002 2.81669 R9 4.08630 0.00000 0.00000 0.00000 0.00000 4.08630 R10 4.53414 0.00000 0.00000 -0.00002 -0.00002 4.53413 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 4.08628 0.00000 0.00000 0.00000 0.00000 4.08628 R14 4.53401 0.00000 0.00000 -0.00001 -0.00001 4.53400 R15 2.08320 -0.00001 0.00000 -0.00002 -0.00002 2.08317 R16 2.87800 0.00000 0.00000 -0.00001 -0.00001 2.87799 R17 5.15489 0.00000 0.00000 0.00000 0.00000 5.15489 R18 5.03751 0.00000 0.00000 0.00001 0.00001 5.03752 R19 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R20 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R21 5.15473 0.00000 0.00000 0.00003 0.00003 5.15476 R22 5.03777 0.00000 0.00000 -0.00001 -0.00001 5.03776 R23 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R24 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R25 2.66169 -0.00001 0.00000 -0.00002 -0.00002 2.66167 R26 2.81423 0.00000 0.00000 0.00000 0.00000 2.81423 R27 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R28 5.14293 0.00000 0.00000 -0.00003 -0.00003 5.14290 R29 4.83920 0.00000 0.00000 0.00001 0.00001 4.83921 R30 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R31 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R32 4.83919 0.00000 0.00000 0.00002 0.00002 4.83921 R33 5.14197 0.00000 0.00000 0.00004 0.00004 5.14201 R34 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R35 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R36 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R37 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06324 0.00000 0.00000 0.00001 0.00001 2.06326 A2 1.57288 0.00000 0.00000 0.00000 0.00000 1.57288 A3 2.10015 0.00000 0.00000 -0.00001 -0.00001 2.10014 A4 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A5 2.07221 0.00000 0.00000 0.00000 0.00000 2.07222 A6 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A7 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A8 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A9 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A10 2.07216 0.00000 0.00000 0.00001 0.00001 2.07217 A11 2.09301 0.00000 0.00000 -0.00001 -0.00001 2.09300 A12 2.15920 0.00000 0.00000 0.00001 0.00001 2.15920 A13 2.09388 0.00000 0.00000 0.00002 0.00002 2.09390 A14 2.02911 0.00000 0.00000 -0.00001 -0.00001 2.02910 A15 1.42435 0.00000 0.00000 0.00000 0.00000 1.42435 A16 2.09310 0.00000 0.00000 -0.00002 -0.00002 2.09307 A17 2.15911 0.00000 0.00000 0.00001 0.00001 2.15912 A18 2.09389 0.00000 0.00000 0.00002 0.00002 2.09391 A19 2.02907 0.00000 0.00000 0.00000 0.00000 2.02906 A20 1.42413 0.00000 0.00000 0.00002 0.00002 1.42415 A21 1.98197 0.00000 0.00000 0.00001 0.00001 1.98198 A22 1.87545 0.00000 0.00000 0.00000 0.00000 1.87545 A23 1.92134 0.00000 0.00000 -0.00001 -0.00001 1.92132 A24 1.54964 0.00000 0.00000 0.00000 0.00000 1.54965 A25 1.79270 0.00000 0.00000 0.00001 0.00001 1.79271 A26 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A27 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A28 2.75949 0.00000 0.00000 0.00000 0.00000 2.75949 A29 2.57730 0.00000 0.00000 -0.00001 -0.00001 2.57729 A30 0.96980 0.00000 0.00000 -0.00001 -0.00001 0.96979 A31 1.85771 0.00000 0.00000 0.00001 0.00001 1.85771 A32 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A33 1.87549 0.00000 0.00000 0.00000 0.00000 1.87549 A34 1.92129 0.00000 0.00000 0.00000 0.00000 1.92129 A35 1.54998 0.00000 0.00000 -0.00001 -0.00001 1.54998 A36 1.79328 0.00000 0.00000 -0.00002 -0.00002 1.79327 A37 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A38 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A39 2.75938 0.00000 0.00000 0.00000 0.00000 2.75938 A40 2.57671 0.00000 0.00000 0.00001 0.00001 2.57672 A41 0.96952 0.00000 0.00000 0.00001 0.00001 0.96953 A42 1.85769 0.00000 0.00000 0.00000 0.00000 1.85770 A43 0.95471 0.00000 0.00000 -0.00001 -0.00001 0.95470 A44 1.56864 0.00000 0.00000 0.00000 0.00000 1.56864 A45 1.42420 0.00000 0.00000 0.00000 0.00000 1.42420 A46 2.08092 0.00000 0.00000 -0.00001 -0.00001 2.08091 A47 1.34988 0.00000 0.00000 -0.00001 -0.00001 1.34987 A48 0.84575 0.00000 0.00000 0.00000 0.00000 0.84576 A49 1.87759 0.00000 0.00000 0.00001 0.00001 1.87760 A50 1.74563 0.00000 0.00000 -0.00001 -0.00001 1.74563 A51 0.88520 0.00000 0.00000 0.00000 0.00000 0.88519 A52 1.59191 0.00000 0.00000 0.00000 0.00000 1.59191 A53 2.31858 0.00000 0.00000 -0.00001 -0.00001 2.31856 A54 0.86068 0.00000 0.00000 -0.00001 -0.00001 0.86067 A55 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A56 2.20167 0.00000 0.00000 0.00000 0.00000 2.20167 A57 1.73348 0.00000 0.00000 0.00000 0.00000 1.73348 A58 2.31788 0.00000 0.00000 0.00000 0.00000 2.31788 A59 2.10333 0.00000 0.00000 -0.00001 -0.00001 2.10331 A60 2.54922 0.00000 0.00000 -0.00001 -0.00001 2.54920 A61 1.56827 0.00000 0.00000 0.00000 0.00000 1.56827 A62 0.91681 0.00000 0.00000 0.00000 0.00000 0.91681 A63 1.28986 0.00000 0.00000 -0.00001 -0.00001 1.28985 A64 0.98261 0.00000 0.00000 -0.00001 -0.00001 0.98260 A65 0.95475 0.00000 0.00000 0.00000 0.00000 0.95475 A66 1.56879 0.00000 0.00000 0.00000 0.00000 1.56879 A67 1.42417 0.00000 0.00000 0.00000 0.00000 1.42417 A68 2.08084 0.00000 0.00000 0.00000 0.00000 2.08084 A69 0.84577 0.00000 0.00000 0.00000 0.00000 0.84577 A70 1.35001 0.00000 0.00000 0.00000 0.00000 1.35000 A71 1.87754 0.00000 0.00000 0.00001 0.00001 1.87755 A72 1.74581 0.00000 0.00000 0.00000 0.00000 1.74581 A73 0.88533 0.00000 0.00000 0.00000 0.00000 0.88533 A74 1.59165 0.00000 0.00000 0.00000 0.00000 1.59165 A75 2.31874 0.00000 0.00000 0.00001 0.00001 2.31874 A76 0.86068 0.00000 0.00000 0.00000 0.00000 0.86068 A77 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A78 2.20176 0.00000 0.00000 -0.00003 -0.00003 2.20173 A79 2.31784 0.00000 0.00000 0.00000 0.00000 2.31783 A80 1.73300 0.00000 0.00000 0.00000 0.00000 1.73300 A81 2.10319 0.00000 0.00000 0.00003 0.00003 2.10322 A82 1.56859 0.00000 0.00000 0.00001 0.00001 1.56860 A83 2.54969 0.00000 0.00000 0.00001 0.00001 2.54970 A84 1.28960 0.00000 0.00000 0.00001 0.00001 1.28961 A85 0.91708 0.00000 0.00000 -0.00002 -0.00002 0.91706 A86 0.98274 0.00000 0.00000 0.00000 0.00000 0.98274 A87 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A88 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90273 A89 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A90 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A91 1.90272 0.00000 0.00000 0.00001 0.00001 1.90272 A92 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A93 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 D1 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00007 D2 0.80997 0.00000 0.00000 -0.00002 -0.00002 0.80995 D3 2.97279 0.00000 0.00000 -0.00001 -0.00001 2.97278 D4 -0.80976 0.00000 0.00000 0.00000 0.00000 -0.80976 D5 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00012 D6 2.16295 0.00000 0.00000 0.00000 0.00000 2.16295 D7 -2.97266 0.00000 0.00000 0.00000 0.00000 -2.97267 D8 -2.16278 0.00000 0.00000 -0.00001 -0.00001 -2.16279 D9 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D10 0.58780 0.00000 0.00000 0.00003 0.00003 0.58783 D11 -1.19949 0.00000 0.00000 0.00002 0.00002 -1.19947 D12 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95358 D13 -2.72334 0.00000 0.00000 0.00002 0.00002 -2.72333 D14 1.77255 0.00000 0.00000 0.00001 0.00001 1.77256 D15 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D16 1.59795 0.00000 0.00000 0.00002 0.00002 1.59797 D17 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00022 D18 -1.87135 0.00000 0.00000 0.00001 0.00001 -1.87135 D19 2.31111 0.00000 0.00000 0.00002 0.00002 2.31113 D20 1.73782 0.00000 0.00000 0.00002 0.00002 1.73784 D21 2.71327 0.00000 0.00000 0.00001 0.00001 2.71328 D22 -2.49938 0.00000 0.00000 0.00001 0.00001 -2.49937 D23 2.18562 0.00000 0.00000 0.00000 0.00000 2.18562 D24 0.31450 0.00000 0.00000 -0.00001 -0.00001 0.31449 D25 -1.78622 0.00000 0.00000 0.00001 0.00001 -1.78622 D26 -2.35951 0.00000 0.00000 0.00000 0.00000 -2.35950 D27 -1.38406 0.00000 0.00000 0.00000 0.00000 -1.38406 D28 -0.58772 0.00000 0.00000 0.00000 0.00000 -0.58772 D29 1.19980 0.00000 0.00000 -0.00002 -0.00002 1.19977 D30 2.95353 0.00000 0.00000 0.00003 0.00003 2.95355 D31 2.72347 0.00000 0.00000 -0.00001 -0.00001 2.72346 D32 -1.77220 0.00000 0.00000 -0.00003 -0.00003 -1.77224 D33 -0.01847 0.00000 0.00000 0.00002 0.00002 -0.01845 D34 -1.59801 0.00000 0.00000 0.00002 0.00002 -1.59799 D35 -0.00024 0.00000 0.00000 0.00002 0.00002 -0.00022 D36 1.87087 0.00000 0.00000 0.00001 0.00001 1.87088 D37 -2.31178 0.00000 0.00000 0.00005 0.00005 -2.31173 D38 -2.71329 0.00000 0.00000 0.00002 0.00002 -2.71327 D39 -1.73777 0.00000 0.00000 0.00002 0.00002 -1.73775 D40 2.49938 0.00000 0.00000 0.00001 0.00001 2.49938 D41 -2.18604 0.00000 0.00000 0.00001 0.00001 -2.18603 D42 -0.31493 0.00000 0.00000 0.00000 0.00000 -0.31493 D43 1.78561 0.00000 0.00000 0.00004 0.00004 1.78565 D44 1.38410 0.00000 0.00000 0.00001 0.00001 1.38410 D45 2.35962 0.00000 0.00000 0.00001 0.00001 2.35963 D46 -0.56250 0.00000 0.00000 -0.00001 -0.00001 -0.56251 D47 1.54452 0.00000 0.00000 0.00000 0.00000 1.54452 D48 -2.72245 0.00000 0.00000 0.00001 0.00001 -2.72245 D49 2.96455 0.00000 0.00000 0.00001 0.00001 2.96456 D50 -1.21162 0.00000 0.00000 0.00002 0.00002 -1.21160 D51 0.80459 0.00000 0.00000 0.00003 0.00003 0.80462 D52 0.56189 0.00000 0.00000 0.00002 0.00002 0.56190 D53 -1.54518 0.00000 0.00000 0.00001 0.00001 -1.54517 D54 2.72181 0.00000 0.00000 0.00001 0.00001 2.72182 D55 -2.96502 0.00000 0.00000 -0.00001 -0.00001 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-2.91605 0.00000 0.00000 -0.00001 -0.00001 -2.91606 D75 3.03777 0.00000 0.00000 -0.00001 -0.00001 3.03775 D76 0.00047 0.00000 0.00000 -0.00002 -0.00002 0.00046 D77 2.03136 0.00000 0.00000 -0.00001 -0.00001 2.03135 D78 2.16169 0.00000 0.00000 -0.00003 -0.00003 2.16166 D79 1.33623 0.00000 0.00000 -0.00001 -0.00001 1.33621 D80 1.00686 0.00000 0.00000 -0.00002 -0.00002 1.00684 D81 -2.03043 0.00000 0.00000 -0.00002 -0.00002 -2.03046 D82 0.00045 0.00000 0.00000 -0.00002 -0.00002 0.00043 D83 -1.55352 0.00000 0.00000 0.00000 0.00000 -1.55352 D84 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D85 -2.00277 0.00000 0.00000 -0.00001 -0.00001 -2.00279 D86 -2.64309 0.00000 0.00000 -0.00001 -0.00001 -2.64310 D87 0.98593 0.00000 0.00000 0.00002 0.00002 0.98595 D88 2.53913 0.00000 0.00000 0.00003 0.00003 2.53916 D89 0.53668 0.00000 0.00000 0.00001 0.00001 0.53669 D90 -0.10364 0.00000 0.00000 0.00001 0.00001 -0.10363 D91 -0.96803 0.00000 0.00000 -0.00001 -0.00001 -0.96804 D92 1.55325 0.00000 0.00000 0.00000 0.00000 1.55325 D93 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D94 2.00197 0.00000 0.00000 -0.00001 -0.00001 2.00196 D95 2.64282 0.00000 0.00000 0.00000 0.00000 2.64282 D96 -0.98731 0.00000 0.00000 0.00002 0.00002 -0.98729 D97 -2.54088 0.00000 0.00000 0.00002 0.00002 -2.54086 D98 -0.53859 0.00000 0.00000 0.00001 0.00001 -0.53858 D99 0.10226 0.00000 0.00000 0.00003 0.00003 0.10228 D100 0.96844 0.00000 0.00000 -0.00001 -0.00001 0.96843 D101 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D102 0.44607 0.00000 0.00000 -0.00001 -0.00001 0.44606 D103 0.95467 0.00000 0.00000 -0.00001 -0.00001 0.95466 D104 -1.41667 0.00000 0.00000 -0.00001 -0.00001 -1.41668 D105 2.21839 0.00000 0.00000 -0.00003 -0.00003 2.21836 D106 0.43789 0.00000 0.00000 -0.00001 -0.00001 0.43788 D107 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D108 -0.44566 0.00000 0.00000 -0.00001 -0.00001 -0.44566 D109 0.00030 0.00000 0.00000 -0.00001 -0.00001 0.00028 D110 0.50889 0.00000 0.00000 -0.00001 -0.00001 0.50888 D111 -1.86245 0.00000 0.00000 -0.00001 -0.00001 -1.86246 D112 1.77261 0.00000 0.00000 -0.00002 -0.00002 1.77259 D113 -0.00789 0.00000 0.00000 -0.00001 -0.00001 -0.00790 D114 0.90103 0.00000 0.00000 -0.00001 -0.00001 0.90102 D115 -0.95437 0.00000 0.00000 0.00000 0.00000 -0.95437 D116 -0.50842 0.00000 0.00000 0.00000 0.00000 -0.50842 D117 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D118 -2.37116 0.00000 0.00000 0.00000 0.00000 -2.37117 D119 1.26390 0.00000 0.00000 -0.00002 -0.00002 1.26388 D120 -0.51660 0.00000 0.00000 0.00000 0.00000 -0.51660 D121 0.39232 0.00000 0.00000 0.00000 0.00000 0.39231 D122 1.41690 0.00000 0.00000 -0.00001 -0.00001 1.41690 D123 1.86286 0.00000 0.00000 -0.00001 -0.00001 1.86284 D124 2.37145 0.00000 0.00000 -0.00001 -0.00001 2.37144 D125 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D126 -2.64802 0.00000 0.00000 -0.00002 -0.00002 -2.64804 D127 1.85467 0.00000 0.00000 -0.00001 -0.00001 1.85466 D128 2.76359 0.00000 0.00000 -0.00001 -0.00001 2.76358 D129 -2.21805 0.00000 0.00000 0.00000 0.00000 -2.21806 D130 -1.77210 0.00000 0.00000 -0.00001 -0.00001 -1.77211 D131 -1.26351 0.00000 0.00000 0.00000 0.00000 -1.26351 D132 2.64834 0.00000 0.00000 -0.00001 -0.00001 2.64833 D133 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D134 -1.78029 0.00000 0.00000 0.00000 0.00000 -1.78029 D135 -0.87137 0.00000 0.00000 -0.00001 -0.00001 -0.87137 D136 -1.34639 0.00000 0.00000 0.00000 0.00000 -1.34639 D137 -0.90044 0.00000 0.00000 -0.00001 -0.00001 -0.90044 D138 -0.39184 0.00000 0.00000 0.00000 0.00000 -0.39185 D139 -2.76318 0.00000 0.00000 -0.00001 -0.00001 -2.76319 D140 0.87188 0.00000 0.00000 -0.00002 -0.00002 0.87186 D141 -0.90863 0.00000 0.00000 0.00000 0.00000 -0.90862 D142 0.00030 0.00000 0.00000 -0.00001 -0.00001 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 -1.85398 0.00000 0.00000 -0.00002 -0.00002 -1.85400 D147 1.78108 0.00000 0.00000 -0.00004 -0.00004 1.78105 D148 0.00058 0.00000 0.00000 -0.00002 -0.00002 0.00057 D149 0.90950 0.00000 0.00000 -0.00002 -0.00002 0.90948 D150 1.51759 0.00000 0.00000 0.00002 0.00002 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 -0.00577 0.00000 0.00000 0.00002 0.00002 -0.00575 D157 3.12567 0.00000 0.00000 0.00001 0.00001 3.12568 D158 -2.68742 0.00000 0.00000 0.00001 0.00001 -2.68740 D159 0.44403 0.00000 0.00000 0.00000 0.00000 0.44403 D160 2.42459 0.00000 0.00000 0.00002 0.00002 2.42461 D161 -0.72715 0.00000 0.00000 0.00001 0.00001 -0.72714 D162 2.35420 0.00000 0.00000 0.00003 0.00003 2.35422 D163 -0.79755 0.00000 0.00000 0.00002 0.00002 -0.79753 D164 -1.51792 0.00000 0.00000 0.00000 0.00000 -1.51793 D165 1.63383 0.00000 0.00000 0.00000 0.00000 1.63383 D166 -1.94929 0.00000 0.00000 -0.00001 -0.00001 -1.94930 D167 1.20246 0.00000 0.00000 0.00000 0.00000 1.20246 D168 -1.88395 0.00000 0.00000 0.00001 0.00001 -1.88394 D169 1.26780 0.00000 0.00000 0.00001 0.00001 1.26782 D170 0.00558 0.00000 0.00000 0.00000 0.00000 0.00558 D171 -3.12585 0.00000 0.00000 0.00001 0.00001 -3.12584 D172 2.68721 0.00000 0.00000 -0.00001 -0.00001 2.68720 D173 -0.44422 0.00000 0.00000 0.00000 0.00000 -0.44423 D174 -2.35448 0.00000 0.00000 0.00000 0.00000 -2.35448 D175 0.79727 0.00000 0.00000 0.00001 0.00001 0.79728 D176 -2.42450 0.00000 0.00000 0.00001 0.00001 -2.42449 D177 0.72726 0.00000 0.00000 0.00001 0.00001 0.72727 D178 0.00927 0.00000 0.00000 -0.00002 -0.00002 0.00925 D179 -3.12429 0.00000 0.00000 -0.00001 -0.00001 -3.12431 D180 -0.00920 0.00000 0.00000 0.00001 0.00001 -0.00918 D181 3.12435 0.00000 0.00000 0.00001 0.00001 3.12436 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000046 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-1.627249D-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) 2.7063 -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) 90.119 -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) 118.7262 -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) 116.2594 -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) 88.8076 -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) 158.1008 -DE/DX = 0.0 ! ! A40 A(15,6,17) 147.6343 -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) 89.8765 -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) 107.578 -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) 91.2095 -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) 106.9977 -DE/DX = 0.0 ! ! A56 A(8,7,14) 126.1461 -DE/DX = 0.0 ! ! A57 A(8,7,20) 99.3212 -DE/DX = 0.0 ! ! A58 A(8,7,21) 132.8045 -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) 54.7033 -DE/DX = 0.0 ! ! A66 A(2,8,7) 89.885 -DE/DX = 0.0 ! ! A67 A(2,8,11) 81.5987 -DE/DX = 0.0 ! ! A68 A(2,8,15) 119.2235 -DE/DX = 0.0 ! ! A69 A(2,8,16) 48.4593 -DE/DX = 0.0 ! ! A70 A(2,8,18) 77.3498 -DE/DX = 0.0 ! ! A71 A(4,8,7) 107.5752 -DE/DX = 0.0 ! ! A72 A(4,8,11) 100.0275 -DE/DX = 0.0 ! ! A73 A(4,8,18) 50.7254 -DE/DX = 0.0 ! ! A74 A(6,8,7) 91.195 -DE/DX = 0.0 ! ! A75 A(6,8,11) 132.854 -DE/DX = 0.0 ! ! A76 A(6,8,16) 49.3132 -DE/DX = 0.0 ! ! A77 A(7,8,11) 106.9986 -DE/DX = 0.0 ! ! A78 A(7,8,15) 126.1516 -DE/DX = 0.0 ! ! A79 A(7,8,16) 132.8022 -DE/DX = 0.0 ! ! A80 A(7,8,18) 99.2935 -DE/DX = 0.0 ! ! A81 A(11,8,15) 120.5038 -DE/DX = 0.0 ! ! A82 A(11,8,16) 89.8738 -DE/DX = 0.0 ! ! A83 A(11,8,18) 146.0868 -DE/DX = 0.0 ! ! A84 A(15,8,16) 73.8885 -DE/DX = 0.0 ! ! A85 A(15,8,18) 52.5447 -DE/DX = 0.0 ! ! A86 A(16,8,18) 56.3071 -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) 109.0178 -DE/DX = 0.0 ! ! A92 A(8,11,13) 134.7616 -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) 46.4076 -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) 0.0071 -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) -123.918 -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) -0.0137 -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) 125.2266 -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) -91.5593 -DE/DX = 0.0 ! ! D35 D(1,2,8,7) -0.0137 -DE/DX = 0.0 ! ! D36 D(1,2,8,11) 107.1928 -DE/DX = 0.0 ! ! D37 D(1,2,8,15) -132.4551 -DE/DX = 0.0 ! ! D38 D(1,2,8,16) -155.4602 -DE/DX = 0.0 ! ! D39 D(1,2,8,18) -99.5667 -DE/DX = 0.0 ! ! D40 D(23,2,8,6) 143.2037 -DE/DX = 0.0 ! ! D41 D(23,2,8,7) -125.2507 -DE/DX = 0.0 ! ! D42 D(23,2,8,11) -18.0442 -DE/DX = 0.0 ! ! D43 D(23,2,8,15) 102.3079 -DE/DX = 0.0 ! ! D44 D(23,2,8,16) 79.3028 -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) -47.2719 -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) 0.0094 -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) 18.8898 -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) -167.0774 -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) 76.5602 -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) -0.0182 -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) 145.4816 -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) -0.0182 -DE/DX = 0.0 ! ! D94 D(5,6,8,11) 114.7045 -DE/DX = 0.0 ! ! D95 D(5,6,8,16) 151.4224 -DE/DX = 0.0 ! ! D96 D(17,6,8,2) -56.5689 -DE/DX = 0.0 ! ! D97 D(17,6,8,7) -145.5819 -DE/DX = 0.0 ! ! D98 D(17,6,8,11) -30.8591 -DE/DX = 0.0 ! ! D99 D(17,6,8,16) 5.8588 -DE/DX = 0.0 ! ! D100 D(8,6,15,4) 55.4877 -DE/DX = 0.0 ! ! D101 D(1,7,8,2) 0.0071 -DE/DX = 0.0 ! ! D102 D(1,7,8,4) 25.5582 -DE/DX = 0.0 ! ! D103 D(1,7,8,6) 54.6985 -DE/DX = 0.0 ! ! D104 D(1,7,8,11) -81.1693 -DE/DX = 0.0 ! ! D105 D(1,7,8,15) 127.1043 -DE/DX = 0.0 ! ! D106 D(1,7,8,16) 25.0891 -DE/DX = 0.0 ! ! D107 D(1,7,8,18) 77.1665 -DE/DX = 0.0 ! ! D108 D(3,7,8,2) -25.5342 -DE/DX = 0.0 ! ! D109 D(3,7,8,4) 0.0169 -DE/DX = 0.0 ! ! D110 D(3,7,8,6) 29.1572 -DE/DX = 0.0 ! ! D111 D(3,7,8,11) -106.7105 -DE/DX = 0.0 ! ! D112 D(3,7,8,15) 101.563 -DE/DX = 0.0 ! ! D113 D(3,7,8,16) -0.4522 -DE/DX = 0.0 ! ! D114 D(3,7,8,18) 51.6252 -DE/DX = 0.0 ! ! D115 D(5,7,8,2) -54.6813 -DE/DX = 0.0 ! ! D116 D(5,7,8,4) -29.1302 -DE/DX = 0.0 ! ! D117 D(5,7,8,6) 0.0102 -DE/DX = 0.0 ! ! D118 D(5,7,8,11) -135.8576 -DE/DX = 0.0 ! ! D119 D(5,7,8,15) 72.416 -DE/DX = 0.0 ! ! D120 D(5,7,8,16) -29.5993 -DE/DX = 0.0 ! ! D121 D(5,7,8,18) 22.4781 -DE/DX = 0.0 ! ! D122 D(10,7,8,2) 81.1827 -DE/DX = 0.0 ! ! D123 D(10,7,8,4) 106.7338 -DE/DX = 0.0 ! ! D124 D(10,7,8,6) 135.8741 -DE/DX = 0.0 ! ! D125 D(10,7,8,11) 0.0063 -DE/DX = 0.0 ! ! D126 D(10,7,8,15) -151.7201 -DE/DX = 0.0 ! ! D127 D(10,7,8,16) 106.2646 -DE/DX = 0.0 ! ! D128 D(10,7,8,18) 158.342 -DE/DX = 0.0 ! ! D129 D(14,7,8,2) -127.085 -DE/DX = 0.0 ! ! D130 D(14,7,8,4) -101.5339 -DE/DX = 0.0 ! ! D131 D(14,7,8,6) -72.3936 -DE/DX = 0.0 ! ! D132 D(14,7,8,11) 151.7387 -DE/DX = 0.0 ! ! D133 D(14,7,8,15) 0.0122 -DE/DX = 0.0 ! ! D134 D(14,7,8,16) -102.003 -DE/DX = 0.0 ! ! D135 D(14,7,8,18) -49.9256 -DE/DX = 0.0 ! ! D136 D(20,7,8,2) -77.1424 -DE/DX = 0.0 ! ! D137 D(20,7,8,4) -51.5913 -DE/DX = 0.0 ! ! D138 D(20,7,8,6) -22.4509 -DE/DX = 0.0 ! ! D139 D(20,7,8,11) -158.3187 -DE/DX = 0.0 ! ! D140 D(20,7,8,15) 49.9549 -DE/DX = 0.0 ! ! D141 D(20,7,8,16) -52.0604 -DE/DX = 0.0 ! ! D142 D(20,7,8,18) 0.017 -DE/DX = 0.0 ! ! D143 D(21,7,8,2) -25.0487 -DE/DX = 0.0 ! ! D144 D(21,7,8,4) 0.5024 -DE/DX = 0.0 ! ! D145 D(21,7,8,6) 29.6428 -DE/DX = 0.0 ! ! D146 D(21,7,8,11) -106.225 -DE/DX = 0.0 ! ! D147 D(21,7,8,15) 102.0486 -DE/DX = 0.0 ! ! D148 D(21,7,8,16) 0.0333 -DE/DX = 0.0 ! ! D149 D(21,7,8,18) 52.1107 -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) -0.3306 -DE/DX = 0.0 ! ! D157 D(8,7,10,12) 179.0878 -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) -86.9707 -DE/DX = 0.0 ! ! D165 D(2,8,11,13) 93.6115 -DE/DX = 0.0 ! ! D166 D(4,8,11,9) -111.6862 -DE/DX = 0.0 ! ! D167 D(4,8,11,13) 68.8961 -DE/DX = 0.0 ! ! D168 D(6,8,11,9) -107.9424 -DE/DX = 0.0 ! ! D169 D(6,8,11,13) 72.6398 -DE/DX = 0.0 ! ! D170 D(7,8,11,9) 0.3199 -DE/DX = 0.0 ! ! D171 D(7,8,11,13) -179.0979 -DE/DX = 0.0 ! ! D172 D(15,8,11,9) 153.9657 -DE/DX = 0.0 ! ! D173 D(15,8,11,13) -25.4521 -DE/DX = 0.0 ! ! D174 D(16,8,11,9) -134.902 -DE/DX = 0.0 ! ! D175 D(16,8,11,13) 45.6803 -DE/DX = 0.0 ! ! D176 D(18,8,11,9) -138.9134 -DE/DX = 0.0 ! ! D177 D(18,8,11,13) 41.6688 -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) -0.527 -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 -0.845960 0.698294 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 -2.401746 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 0.277319 -0.704228 -1.026203 9 8 0 2.154880 0.000018 0.218492 10 6 0 1.466973 1.139633 -0.243280 11 6 0 1.466964 -1.139597 -0.243249 12 8 0 1.949517 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 -1.802703 16 1 0 -1.153654 -2.444309 0.191200 17 1 0 -3.376394 -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 2.444234 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 1.393059 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 2.727850 8 C 3.048322 2.706342 2.915372 2.162366 3.096330 9 O 3.312922 3.313156 3.715813 3.716135 4.677805 10 C 2.892248 3.398635 2.830895 3.768601 3.896654 11 C 3.398238 2.892124 3.768369 2.831090 4.319278 12 O 3.468289 4.270003 3.373708 4.840866 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 2.399295 3.349338 16 H 3.394210 2.165676 3.805944 1.102380 3.512261 17 H 3.474135 2.985337 3.260422 2.120578 2.169960 18 H 3.834105 3.391577 3.292748 2.151829 2.178418 19 H 2.984993 3.473598 2.120577 3.260079 1.126119 20 H 3.391686 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 3.395457 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 2.727767 1.408506 0.000000 9 O 4.677787 2.360191 2.360183 0.000000 10 C 4.319082 1.489225 2.329821 1.408961 0.000000 11 C 3.896705 2.329841 1.489234 1.408956 2.279230 12 O 5.305453 2.503491 3.538357 2.234831 1.220569 13 O 4.624811 3.538377 2.503502 2.234831 3.406994 14 H 3.348530 1.092926 2.234813 3.343866 2.250556 15 H 2.665873 2.234871 1.092932 3.343782 3.348708 16 H 2.211488 3.666479 2.560788 4.113621 4.461065 17 H 1.126117 4.194100 3.795933 5.653779 5.350788 18 H 1.122432 3.259701 2.721012 4.982174 4.643394 19 H 2.169961 3.796051 4.194356 5.653579 4.845721 20 H 2.178425 2.721520 3.260721 4.982639 4.043421 21 H 3.512239 2.560795 3.666514 4.113071 2.959089 22 H 3.987919 3.376362 3.864233 3.456929 3.083119 23 H 3.475973 3.864422 3.376231 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 4.535481 2.931589 2.697911 0.000000 16 H 2.959503 5.603514 3.114092 4.403026 2.489736 17 H 4.845830 6.293096 5.438240 4.420241 3.666938 18 H 4.043200 5.698036 4.723673 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 4.460717 3.113603 5.603081 2.490024 4.403416 22 H 3.901401 3.316962 4.704598 4.054766 4.817471 23 H 3.082987 4.705507 3.316483 4.817541 4.054453 16 17 18 19 20 16 H 0.000000 17 H 2.597648 0.000000 18 H 2.496145 1.800932 0.000000 19 H 4.217906 2.259126 2.900830 0.000000 20 H 4.173821 2.900512 2.288729 1.800938 0.000000 21 H 4.888544 4.218250 4.173432 2.597867 2.496093 22 H 4.306480 4.505294 4.931992 3.824383 4.310908 23 H 2.506267 3.824713 4.310836 4.504667 4.932199 21 22 23 21 H 0.000000 22 H 2.506274 0.000000 23 H 4.306474 2.508794 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 -0.845960 0.698294 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 -2.401746 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 0.277319 -0.704228 -1.026203 9 8 0 2.154880 0.000018 0.218492 10 6 0 1.466973 1.139633 -0.243280 11 6 0 1.466964 -1.139597 -0.243249 12 8 0 1.949517 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 -1.802703 16 1 0 -1.153654 -2.444309 0.191200 17 1 0 -3.376394 -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 2.444234 0.192208 22 1 0 -0.348740 1.253839 2.245849 23 1 0 -0.349157 -1.254955 2.245366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578029 0.8581018 0.6509565 1|1|UNPC-CHWS-122|FOpt|RAM1|ZDO|C10H10O3|YY2809|09-Nov-2011|0||# opt=m odredundant am1 geom=connectivity||endo_opt2||0,1|C,-0.84595977,0.6982 9448,1.43620256|C,-0.84617626,-0.69894424,1.43591374|C,-1.30331175,1.3 5721313,0.29722494|C,-1.30362971,-1.35728151,0.29665312|C,-2.40174645, 0.76174434,-0.51552804|C,-2.40171876,-0.76122825,-0.51608492|C,0.27727 219,0.70427784,-1.02614008|C,0.2773194,-0.70422812,-1.02620282|O,2.154 88019,0.00001814,0.21849178|C,1.46697304,1.13963303,-0.2432804|C,1.466 96441,-1.13959726,-0.24324926|O,1.94951744,2.21958388,0.05779311|O,1.9 4945475,-2.21955005,0.05790211|H,-0.14233943,1.34895739,-1.80254318|H, -0.1420571,-1.34895375,-1.8027034|H,-1.15365377,-2.44430912,0.19120031 |H,-3.37639436,-1.1294788,-0.08884055|H,-2.35229054,-1.14371314,-1.570 17974|H,-3.3762347,1.12964677,-0.08755088|H,-2.35281088,1.1450157,-1.5 6935505|H,-1.15305983,2.44423447,0.19220842|H,-0.34873966,1.25383919,2 .24584897|H,-0.34915684,-1.25495509,2.24536606||Version=IA32W-G09RevB. 01|State=1-A|HF=-0.0515048|RMSD=5.233e-009|RMSF=5.222e-006|Dipole=-2.3 044081,-0.0000708,-0.7584383|PG=C01 [X(C10H10O3)]||@ ABALONE: AN EXPRESSION OF DISBELIEF. Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 14:16:27 2011.