Entering Link 1 = C:\G09W\l1.exe PID= 944. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 01-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\ endo_optfreq.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.81832 -0.70386 1.42274 C 0.82134 0.70733 1.42196 C 1.32047 1.36332 0.31636 C 2.40609 0.7584 -0.50446 C 2.40292 -0.764 -0.50344 C 1.3137 -1.36313 0.31713 H 0.27634 -1.24587 2.21289 H 0.28138 1.25247 2.21134 H 1.17298 2.44965 0.19968 H 2.35444 1.14046 -1.55867 H 2.35021 -1.14736 -1.55717 H 1.16285 -2.44932 0.20287 H 3.38486 1.12363 -0.08298 H 3.37974 -1.13282 -0.08065 C -1.46313 1.13947 -0.24699 C -0.28327 0.69658 -1.04324 C -0.28306 -0.69711 -1.04183 C -1.46387 -1.13847 -0.24573 O -2.14983 0.00088 0.2205 H 0.17974 1.36064 -1.77621 H 0.17931 -1.36139 -1.77519 O -1.94194 -2.21964 0.05628 O -1.94058 2.2211 0.05436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3793 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.6995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3791 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.7014 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4894 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1025 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.8488 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.2057 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.3833 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.5224 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.1225 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.1265 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.7435 calculate D2E/DX2 analytically ! ! R17 R(4,20) 2.6338 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.4895 calculate D2E/DX2 analytically ! ! R19 R(5,11) 1.1225 calculate D2E/DX2 analytically ! ! R20 R(5,14) 1.1265 calculate D2E/DX2 analytically ! ! R21 R(5,17) 2.7402 calculate D2E/DX2 analytically ! ! R22 R(5,21) 2.6303 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1025 calculate D2E/DX2 analytically ! ! R24 R(6,17) 2.2 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.8429 calculate D2E/DX2 analytically ! ! R26 R(6,21) 2.3801 calculate D2E/DX2 analytically ! ! R27 R(9,16) 2.5959 calculate D2E/DX2 analytically ! ! R28 R(10,16) 2.724 calculate D2E/DX2 analytically ! ! R29 R(11,17) 2.7207 calculate D2E/DX2 analytically ! ! R30 R(12,17) 2.5904 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4907 calculate D2E/DX2 analytically ! ! R32 R(15,19) 1.4094 calculate D2E/DX2 analytically ! ! R33 R(15,23) 1.2201 calculate D2E/DX2 analytically ! ! R34 R(16,17) 1.3937 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0921 calculate D2E/DX2 analytically ! ! R36 R(17,18) 1.4909 calculate D2E/DX2 analytically ! ! R37 R(17,21) 1.0922 calculate D2E/DX2 analytically ! ! R38 R(18,19) 1.4093 calculate D2E/DX2 analytically ! ! R39 R(18,22) 1.2201 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4745 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5915 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 89.8777 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.1203 calculate D2E/DX2 analytically ! ! A5 A(7,1,17) 117.108 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 118.483 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 119.5873 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 89.7509 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 121.1215 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 117.1153 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 120.8271 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 120.3404 calculate D2E/DX2 analytically ! ! A13 A(2,3,15) 76.556 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 122.0146 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 116.0652 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 124.8423 calculate D2E/DX2 analytically ! ! A17 A(9,3,15) 85.7436 calculate D2E/DX2 analytically ! ! A18 A(9,3,20) 81.0339 calculate D2E/DX2 analytically ! ! A19 A(15,3,20) 50.1048 calculate D2E/DX2 analytically ! ! A20 A(3,4,5) 113.8456 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 110.2311 calculate D2E/DX2 analytically ! ! A22 A(3,4,13) 107.1837 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.9313 calculate D2E/DX2 analytically ! ! A24 A(5,4,13) 109.012 calculate D2E/DX2 analytically ! ! A25 A(5,4,16) 88.5994 calculate D2E/DX2 analytically ! ! A26 A(5,4,20) 103.1337 calculate D2E/DX2 analytically ! ! A27 A(10,4,13) 106.321 calculate D2E/DX2 analytically ! ! A28 A(10,4,20) 55.2345 calculate D2E/DX2 analytically ! ! A29 A(13,4,16) 158.8264 calculate D2E/DX2 analytically ! ! A30 A(13,4,20) 147.2438 calculate D2E/DX2 analytically ! ! A31 A(4,5,6) 113.8359 calculate D2E/DX2 analytically ! ! A32 A(4,5,11) 109.9364 calculate D2E/DX2 analytically ! ! A33 A(4,5,14) 109.0169 calculate D2E/DX2 analytically ! ! A34 A(4,5,17) 88.7106 calculate D2E/DX2 analytically ! ! A35 A(4,5,21) 103.2119 calculate D2E/DX2 analytically ! ! A36 A(6,5,11) 110.2078 calculate D2E/DX2 analytically ! ! A37 A(6,5,14) 107.1964 calculate D2E/DX2 analytically ! ! A38 A(11,5,14) 106.3333 calculate D2E/DX2 analytically ! ! A39 A(11,5,21) 55.1719 calculate D2E/DX2 analytically ! ! A40 A(14,5,17) 158.7037 calculate D2E/DX2 analytically ! ! A41 A(14,5,21) 147.1577 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 120.7949 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 120.319 calculate D2E/DX2 analytically ! ! A44 A(1,6,18) 76.7042 calculate D2E/DX2 analytically ! ! A45 A(1,6,21) 122.218 calculate D2E/DX2 analytically ! ! A46 A(5,6,12) 116.0545 calculate D2E/DX2 analytically ! ! A47 A(5,6,18) 125.0007 calculate D2E/DX2 analytically ! ! A48 A(12,6,18) 85.6215 calculate D2E/DX2 analytically ! ! A49 A(12,6,21) 81.0485 calculate D2E/DX2 analytically ! ! A50 A(18,6,21) 50.2248 calculate D2E/DX2 analytically ! ! A51 A(3,15,19) 118.2912 calculate D2E/DX2 analytically ! ! A52 A(3,15,23) 105.299 calculate D2E/DX2 analytically ! ! A53 A(16,15,19) 108.8314 calculate D2E/DX2 analytically ! ! A54 A(16,15,23) 134.8303 calculate D2E/DX2 analytically ! ! A55 A(19,15,23) 116.3318 calculate D2E/DX2 analytically ! ! A56 A(2,16,4) 54.5395 calculate D2E/DX2 analytically ! ! A57 A(2,16,9) 48.0094 calculate D2E/DX2 analytically ! ! A58 A(2,16,10) 77.0604 calculate D2E/DX2 analytically ! ! A59 A(2,16,15) 80.5034 calculate D2E/DX2 analytically ! ! A60 A(2,16,17) 90.1713 calculate D2E/DX2 analytically ! ! A61 A(2,16,20) 115.8943 calculate D2E/DX2 analytically ! ! A62 A(3,16,10) 50.4552 calculate D2E/DX2 analytically ! ! A63 A(3,16,17) 107.5505 calculate D2E/DX2 analytically ! ! A64 A(4,16,9) 48.7646 calculate D2E/DX2 analytically ! ! A65 A(4,16,15) 131.6256 calculate D2E/DX2 analytically ! ! A66 A(4,16,17) 91.2712 calculate D2E/DX2 analytically ! ! A67 A(9,16,10) 55.7606 calculate D2E/DX2 analytically ! ! A68 A(9,16,15) 89.2905 calculate D2E/DX2 analytically ! ! A69 A(9,16,17) 132.4346 calculate D2E/DX2 analytically ! ! A70 A(9,16,20) 70.9053 calculate D2E/DX2 analytically ! ! A71 A(10,16,15) 144.9904 calculate D2E/DX2 analytically ! ! A72 A(10,16,17) 99.3807 calculate D2E/DX2 analytically ! ! A73 A(10,16,20) 50.4588 calculate D2E/DX2 analytically ! ! A74 A(15,16,17) 107.2579 calculate D2E/DX2 analytically ! ! A75 A(15,16,20) 120.8917 calculate D2E/DX2 analytically ! ! A76 A(17,16,20) 127.4952 calculate D2E/DX2 analytically ! ! A77 A(1,17,5) 54.5945 calculate D2E/DX2 analytically ! ! A78 A(1,17,11) 77.1522 calculate D2E/DX2 analytically ! ! A79 A(1,17,12) 48.078 calculate D2E/DX2 analytically ! ! A80 A(1,17,16) 90.2 calculate D2E/DX2 analytically ! ! A81 A(1,17,18) 80.4966 calculate D2E/DX2 analytically ! ! A82 A(1,17,21) 116.0264 calculate D2E/DX2 analytically ! ! A83 A(5,17,12) 48.8486 calculate D2E/DX2 analytically ! ! A84 A(5,17,16) 91.4188 calculate D2E/DX2 analytically ! ! A85 A(5,17,18) 131.6193 calculate D2E/DX2 analytically ! ! A86 A(6,17,11) 50.5381 calculate D2E/DX2 analytically ! ! A87 A(6,17,16) 107.6665 calculate D2E/DX2 analytically ! ! A88 A(11,17,12) 55.8639 calculate D2E/DX2 analytically ! ! A89 A(11,17,16) 99.5229 calculate D2E/DX2 analytically ! ! A90 A(11,17,18) 144.9531 calculate D2E/DX2 analytically ! ! A91 A(11,17,21) 50.3892 calculate D2E/DX2 analytically ! ! A92 A(12,17,16) 132.6094 calculate D2E/DX2 analytically ! ! A93 A(12,17,18) 89.1556 calculate D2E/DX2 analytically ! ! A94 A(12,17,21) 71.0301 calculate D2E/DX2 analytically ! ! A95 A(16,17,18) 107.2445 calculate D2E/DX2 analytically ! ! A96 A(16,17,21) 127.4158 calculate D2E/DX2 analytically ! ! A97 A(18,17,21) 120.9153 calculate D2E/DX2 analytically ! ! A98 A(6,18,19) 118.2914 calculate D2E/DX2 analytically ! ! A99 A(6,18,22) 105.2947 calculate D2E/DX2 analytically ! ! A100 A(17,18,19) 108.8337 calculate D2E/DX2 analytically ! ! A101 A(17,18,22) 134.8137 calculate D2E/DX2 analytically ! ! A102 A(19,18,22) 116.3463 calculate D2E/DX2 analytically ! ! A103 A(15,19,18) 107.832 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0547 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7688 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 48.3249 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -169.844 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0205 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -121.4644 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -48.3233 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) 121.5001 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,16) 0.0563 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 30.86 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -168.9414 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,18) -92.1839 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,21) -69.9976 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,5) -159.5133 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,12) 0.6852 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,18) 77.4427 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,21) 99.6291 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,5) 91.4896 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,11) 99.6146 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,12) 154.9506 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,16) -0.109 calculate D2E/DX2 analytically ! ! D22 D(2,1,17,18) -107.5662 calculate D2E/DX2 analytically ! ! D23 D(2,1,17,21) 132.5685 calculate D2E/DX2 analytically ! ! D24 D(7,1,17,5) -144.8919 calculate D2E/DX2 analytically ! ! D25 D(7,1,17,11) -136.7669 calculate D2E/DX2 analytically ! ! D26 D(7,1,17,12) -81.4309 calculate D2E/DX2 analytically ! ! D27 D(7,1,17,16) 123.5095 calculate D2E/DX2 analytically ! ! D28 D(7,1,17,18) 16.0523 calculate D2E/DX2 analytically ! ! D29 D(7,1,17,21) -103.813 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,4) -30.7472 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,9) 168.8334 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,15) 92.0324 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,20) 70.0343 calculate D2E/DX2 analytically ! ! D34 D(8,2,3,4) 159.5919 calculate D2E/DX2 analytically ! ! D35 D(8,2,3,9) -0.8275 calculate D2E/DX2 analytically ! ! D36 D(8,2,3,15) -77.6284 calculate D2E/DX2 analytically ! ! D37 D(8,2,3,20) -99.6266 calculate D2E/DX2 analytically ! ! D38 D(1,2,16,4) -91.5476 calculate D2E/DX2 analytically ! ! D39 D(1,2,16,9) -154.9513 calculate D2E/DX2 analytically ! ! D40 D(1,2,16,10) -99.6965 calculate D2E/DX2 analytically ! ! D41 D(1,2,16,15) 107.3664 calculate D2E/DX2 analytically ! ! D42 D(1,2,16,17) -0.109 calculate D2E/DX2 analytically ! ! D43 D(1,2,16,20) -132.8029 calculate D2E/DX2 analytically ! ! D44 D(8,2,16,4) 144.914 calculate D2E/DX2 analytically ! ! D45 D(8,2,16,9) 81.5103 calculate D2E/DX2 analytically ! ! D46 D(8,2,16,10) 136.765 calculate D2E/DX2 analytically ! ! D47 D(8,2,16,15) -16.172 calculate D2E/DX2 analytically ! ! D48 D(8,2,16,17) -123.6474 calculate D2E/DX2 analytically ! ! D49 D(8,2,16,20) 103.6587 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,5) 29.4191 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,10) 153.4826 calculate D2E/DX2 analytically ! ! D52 D(2,3,4,13) -91.2111 calculate D2E/DX2 analytically ! ! D53 D(9,3,4,5) -169.3636 calculate D2E/DX2 analytically ! ! D54 D(9,3,4,10) -45.3001 calculate D2E/DX2 analytically ! ! D55 D(9,3,4,13) 70.0062 calculate D2E/DX2 analytically ! ! D56 D(15,3,4,5) -65.4872 calculate D2E/DX2 analytically ! ! D57 D(15,3,4,10) 58.5763 calculate D2E/DX2 analytically ! ! D58 D(15,3,4,13) 173.8825 calculate D2E/DX2 analytically ! ! D59 D(2,3,15,19) -33.2348 calculate D2E/DX2 analytically ! ! D60 D(2,3,15,23) 98.7924 calculate D2E/DX2 analytically ! ! D61 D(4,3,15,19) 85.1617 calculate D2E/DX2 analytically ! ! D62 D(4,3,15,23) -142.811 calculate D2E/DX2 analytically ! ! D63 D(9,3,15,19) -155.823 calculate D2E/DX2 analytically ! ! D64 D(9,3,15,23) -23.7957 calculate D2E/DX2 analytically ! ! D65 D(20,3,15,19) 122.3104 calculate D2E/DX2 analytically ! ! D66 D(20,3,15,23) -105.6623 calculate D2E/DX2 analytically ! ! D67 D(3,4,5,6) 0.0629 calculate D2E/DX2 analytically ! ! D68 D(3,4,5,11) 124.2541 calculate D2E/DX2 analytically ! ! D69 D(3,4,5,14) -119.5505 calculate D2E/DX2 analytically ! ! D70 D(3,4,5,17) 48.4068 calculate D2E/DX2 analytically ! ! D71 D(3,4,5,21) 66.8621 calculate D2E/DX2 analytically ! ! D72 D(10,4,5,6) -124.1622 calculate D2E/DX2 analytically ! ! D73 D(10,4,5,11) 0.029 calculate D2E/DX2 analytically ! ! D74 D(10,4,5,14) 116.2244 calculate D2E/DX2 analytically ! ! D75 D(10,4,5,17) -75.8182 calculate D2E/DX2 analytically ! ! D76 D(10,4,5,21) -57.363 calculate D2E/DX2 analytically ! ! D77 D(13,4,5,6) 119.663 calculate D2E/DX2 analytically ! ! D78 D(13,4,5,11) -116.1458 calculate D2E/DX2 analytically ! ! D79 D(13,4,5,14) 0.0496 calculate D2E/DX2 analytically ! ! D80 D(13,4,5,17) 168.0069 calculate D2E/DX2 analytically ! ! D81 D(13,4,5,21) -173.5378 calculate D2E/DX2 analytically ! ! D82 D(16,4,5,6) -48.3411 calculate D2E/DX2 analytically ! ! D83 D(16,4,5,11) 75.8501 calculate D2E/DX2 analytically ! ! D84 D(16,4,5,14) -167.9545 calculate D2E/DX2 analytically ! ! D85 D(16,4,5,17) 0.0028 calculate D2E/DX2 analytically ! ! D86 D(16,4,5,21) 18.4581 calculate D2E/DX2 analytically ! ! D87 D(20,4,5,6) -66.7257 calculate D2E/DX2 analytically ! ! D88 D(20,4,5,11) 57.4655 calculate D2E/DX2 analytically ! ! D89 D(20,4,5,14) 173.6609 calculate D2E/DX2 analytically ! ! D90 D(20,4,5,17) -18.3818 calculate D2E/DX2 analytically ! ! D91 D(20,4,5,21) 0.0735 calculate D2E/DX2 analytically ! ! D92 D(5,4,16,2) 89.2992 calculate D2E/DX2 analytically ! ! D93 D(5,4,16,9) 151.4004 calculate D2E/DX2 analytically ! ! D94 D(5,4,16,15) 114.6209 calculate D2E/DX2 analytically ! ! D95 D(5,4,16,17) -0.0056 calculate D2E/DX2 analytically ! ! D96 D(13,4,16,2) -57.7417 calculate D2E/DX2 analytically ! ! D97 D(13,4,16,9) 4.3594 calculate D2E/DX2 analytically ! ! D98 D(13,4,16,15) -32.42 calculate D2E/DX2 analytically ! ! D99 D(13,4,16,17) -147.0466 calculate D2E/DX2 analytically ! ! D100 D(16,4,20,3) 57.5549 calculate D2E/DX2 analytically ! ! D101 D(4,5,6,1) -29.5412 calculate D2E/DX2 analytically ! ! D102 D(4,5,6,12) 169.4552 calculate D2E/DX2 analytically ! ! D103 D(4,5,6,18) 65.651 calculate D2E/DX2 analytically ! ! D104 D(11,5,6,1) -153.5861 calculate D2E/DX2 analytically ! ! D105 D(11,5,6,12) 45.4103 calculate D2E/DX2 analytically ! ! D106 D(11,5,6,18) -58.3938 calculate D2E/DX2 analytically ! ! D107 D(14,5,6,1) 91.0981 calculate D2E/DX2 analytically ! ! D108 D(14,5,6,12) -69.9056 calculate D2E/DX2 analytically ! ! D109 D(14,5,6,18) -173.7097 calculate D2E/DX2 analytically ! ! D110 D(4,5,17,1) -89.2423 calculate D2E/DX2 analytically ! ! D111 D(4,5,17,12) -151.3751 calculate D2E/DX2 analytically ! ! D112 D(4,5,17,16) -0.0056 calculate D2E/DX2 analytically ! ! D113 D(4,5,17,18) -114.7566 calculate D2E/DX2 analytically ! ! D114 D(14,5,17,1) 57.8622 calculate D2E/DX2 analytically ! ! D115 D(14,5,17,12) -4.2706 calculate D2E/DX2 analytically ! ! D116 D(14,5,17,16) 147.0989 calculate D2E/DX2 analytically ! ! D117 D(14,5,17,18) 32.3479 calculate D2E/DX2 analytically ! ! D118 D(1,6,18,19) 33.1535 calculate D2E/DX2 analytically ! ! D119 D(1,6,18,22) -98.8905 calculate D2E/DX2 analytically ! ! D120 D(5,6,18,19) -85.3195 calculate D2E/DX2 analytically ! ! D121 D(5,6,18,22) 142.6366 calculate D2E/DX2 analytically ! ! D122 D(12,6,18,19) 155.7235 calculate D2E/DX2 analytically ! ! D123 D(12,6,18,22) 23.6795 calculate D2E/DX2 analytically ! ! D124 D(21,6,18,19) -122.2843 calculate D2E/DX2 analytically ! ! D125 D(21,6,18,22) 105.6717 calculate D2E/DX2 analytically ! ! D126 D(17,6,21,5) 114.7342 calculate D2E/DX2 analytically ! ! D127 D(19,15,16,2) -87.1148 calculate D2E/DX2 analytically ! ! D128 D(19,15,16,4) -107.7985 calculate D2E/DX2 analytically ! ! D129 D(19,15,16,9) -134.5607 calculate D2E/DX2 analytically ! ! D130 D(19,15,16,10) -137.7286 calculate D2E/DX2 analytically ! ! D131 D(19,15,16,17) 0.0885 calculate D2E/DX2 analytically ! ! D132 D(19,15,16,20) 158.3096 calculate D2E/DX2 analytically ! ! D133 D(23,15,16,2) 93.887 calculate D2E/DX2 analytically ! ! D134 D(23,15,16,4) 73.2033 calculate D2E/DX2 analytically ! ! D135 D(23,15,16,9) 46.4411 calculate D2E/DX2 analytically ! ! D136 D(23,15,16,10) 43.2732 calculate D2E/DX2 analytically ! ! D137 D(23,15,16,17) -178.9097 calculate D2E/DX2 analytically ! ! D138 D(23,15,16,20) -20.6886 calculate D2E/DX2 analytically ! ! D139 D(3,15,19,18) -54.0772 calculate D2E/DX2 analytically ! ! D140 D(16,15,19,18) -0.2067 calculate D2E/DX2 analytically ! ! D141 D(23,15,19,18) 179.0006 calculate D2E/DX2 analytically ! ! D142 D(2,16,17,1) 0.057 calculate D2E/DX2 analytically ! ! D143 D(2,16,17,5) -54.5309 calculate D2E/DX2 analytically ! ! D144 D(2,16,17,6) -25.4761 calculate D2E/DX2 analytically ! ! D145 D(2,16,17,11) -76.9469 calculate D2E/DX2 analytically ! ! D146 D(2,16,17,12) -25.1759 calculate D2E/DX2 analytically ! ! D147 D(2,16,17,18) 80.1648 calculate D2E/DX2 analytically ! ! D148 D(2,16,17,21) -123.6626 calculate D2E/DX2 analytically ! ! D149 D(3,16,17,1) 25.6184 calculate D2E/DX2 analytically ! ! D150 D(3,16,17,5) -28.9694 calculate D2E/DX2 analytically ! ! D151 D(3,16,17,6) 0.0853 calculate D2E/DX2 analytically ! ! D152 D(3,16,17,11) -51.3855 calculate D2E/DX2 analytically ! ! D153 D(3,16,17,12) 0.3855 calculate D2E/DX2 analytically ! ! D154 D(3,16,17,18) 105.7262 calculate D2E/DX2 analytically ! ! D155 D(3,16,17,21) -98.1011 calculate D2E/DX2 analytically ! ! D156 D(4,16,17,1) 54.5909 calculate D2E/DX2 analytically ! ! D157 D(4,16,17,5) 0.0031 calculate D2E/DX2 analytically ! ! D158 D(4,16,17,6) 29.0579 calculate D2E/DX2 analytically ! ! D159 D(4,16,17,11) -22.4129 calculate D2E/DX2 analytically ! ! D160 D(4,16,17,12) 29.3581 calculate D2E/DX2 analytically ! ! D161 D(4,16,17,18) 134.6987 calculate D2E/DX2 analytically ! ! D162 D(4,16,17,21) -69.1286 calculate D2E/DX2 analytically ! ! D163 D(9,16,17,1) 25.4046 calculate D2E/DX2 analytically ! ! D164 D(9,16,17,5) -29.1832 calculate D2E/DX2 analytically ! ! D165 D(9,16,17,6) -0.1285 calculate D2E/DX2 analytically ! ! D166 D(9,16,17,11) -51.5993 calculate D2E/DX2 analytically ! ! D167 D(9,16,17,12) 0.1717 calculate D2E/DX2 analytically ! ! D168 D(9,16,17,18) 105.5124 calculate D2E/DX2 analytically ! ! D169 D(9,16,17,21) -98.3149 calculate D2E/DX2 analytically ! ! D170 D(10,16,17,1) 76.9679 calculate D2E/DX2 analytically ! ! D171 D(10,16,17,5) 22.3801 calculate D2E/DX2 analytically ! ! D172 D(10,16,17,6) 51.4348 calculate D2E/DX2 analytically ! ! D173 D(10,16,17,11) -0.036 calculate D2E/DX2 analytically ! ! D174 D(10,16,17,12) 51.735 calculate D2E/DX2 analytically ! ! D175 D(10,16,17,18) 157.0757 calculate D2E/DX2 analytically ! ! D176 D(10,16,17,21) -46.7516 calculate D2E/DX2 analytically ! ! D177 D(15,16,17,1) -80.0483 calculate D2E/DX2 analytically ! ! D178 D(15,16,17,5) -134.6361 calculate D2E/DX2 analytically ! ! D179 D(15,16,17,6) -105.5814 calculate D2E/DX2 analytically ! ! D180 D(15,16,17,11) -157.0522 calculate D2E/DX2 analytically ! ! D181 D(15,16,17,12) -105.2812 calculate D2E/DX2 analytically ! ! D182 D(15,16,17,18) 0.0595 calculate D2E/DX2 analytically ! ! D183 D(15,16,17,21) 156.2322 calculate D2E/DX2 analytically ! ! D184 D(20,16,17,1) 123.6111 calculate D2E/DX2 analytically ! ! D185 D(20,16,17,5) 69.0233 calculate D2E/DX2 analytically ! ! D186 D(20,16,17,6) 98.0781 calculate D2E/DX2 analytically ! ! D187 D(20,16,17,11) 46.6073 calculate D2E/DX2 analytically ! ! D188 D(20,16,17,12) 98.3783 calculate D2E/DX2 analytically ! ! D189 D(20,16,17,18) -156.2811 calculate D2E/DX2 analytically ! ! D190 D(20,16,17,21) -0.1084 calculate D2E/DX2 analytically ! ! D191 D(1,17,18,19) 87.0449 calculate D2E/DX2 analytically ! ! D192 D(1,17,18,22) -93.9365 calculate D2E/DX2 analytically ! ! D193 D(5,17,18,19) 107.8976 calculate D2E/DX2 analytically ! ! D194 D(5,17,18,22) -73.0838 calculate D2E/DX2 analytically ! ! D195 D(11,17,18,19) 137.9008 calculate D2E/DX2 analytically ! ! D196 D(11,17,18,22) -43.0806 calculate D2E/DX2 analytically ! ! D197 D(12,17,18,19) 134.5891 calculate D2E/DX2 analytically ! ! D198 D(12,17,18,22) -46.3923 calculate D2E/DX2 analytically ! ! D199 D(16,17,18,19) -0.1891 calculate D2E/DX2 analytically ! ! D200 D(16,17,18,22) 178.8295 calculate D2E/DX2 analytically ! ! D201 D(21,17,18,19) -158.2268 calculate D2E/DX2 analytically ! ! D202 D(21,17,18,22) 20.7918 calculate D2E/DX2 analytically ! ! D203 D(6,18,19,15) 54.0893 calculate D2E/DX2 analytically ! ! D204 D(17,18,19,15) 0.2434 calculate D2E/DX2 analytically ! ! D205 D(22,18,19,15) -178.9797 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818317 -0.703861 1.422740 2 6 0 0.821335 0.707331 1.421958 3 6 0 1.320471 1.363324 0.316358 4 6 0 2.406087 0.758401 -0.504457 5 6 0 2.402918 -0.764003 -0.503441 6 6 0 1.313704 -1.363133 0.317128 7 1 0 0.276340 -1.245873 2.212885 8 1 0 0.281375 1.252465 2.211344 9 1 0 1.172978 2.449653 0.199675 10 1 0 2.354435 1.140458 -1.558674 11 1 0 2.350206 -1.147357 -1.557174 12 1 0 1.162846 -2.449316 0.202870 13 1 0 3.384861 1.123625 -0.082977 14 1 0 3.379739 -1.132815 -0.080651 15 6 0 -1.463131 1.139467 -0.246986 16 6 0 -0.283272 0.696583 -1.043242 17 6 0 -0.283060 -0.697109 -1.041827 18 6 0 -1.463868 -1.138467 -0.245726 19 8 0 -2.149831 0.000884 0.220497 20 1 0 0.179739 1.360642 -1.776213 21 1 0 0.179312 -1.361394 -1.775190 22 8 0 -1.941941 -2.219644 0.056280 23 8 0 -1.940583 2.221099 0.054357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411195 0.000000 3 C 2.397810 1.379063 0.000000 4 C 2.893668 2.495019 1.489373 0.000000 5 C 2.494945 2.893681 2.523744 1.522408 0.000000 6 C 1.379285 2.397894 2.726466 2.523729 1.489523 7 H 1.100838 2.176601 3.390418 3.992103 3.483240 8 H 2.176560 1.100844 2.164020 3.483400 3.992135 9 H 3.400930 2.157154 1.102488 2.208324 3.512080 10 H 3.827532 3.379669 2.152788 1.122501 2.177806 11 H 3.379831 3.827864 3.297574 2.177900 1.122538 12 H 2.157173 3.401062 3.817584 3.512180 2.208378 13 H 3.491996 3.001632 2.116277 1.126513 2.168903 14 H 3.000845 3.491332 3.260201 2.168942 1.126478 15 C 3.375033 2.861975 2.848843 3.896454 4.316863 16 C 3.042336 2.701385 2.205685 2.743495 3.104885 17 C 2.699475 3.043415 2.943019 3.104640 2.740221 18 C 2.860250 3.377913 3.785161 4.317592 3.893414 19 O 3.279018 3.281829 3.729400 4.675016 4.672971 20 H 3.860473 3.326674 2.383302 2.633758 3.328151 21 H 3.326775 3.861809 3.619517 3.326683 2.630332 22 O 3.432759 4.250642 4.852693 5.299861 4.616273 23 O 4.247281 3.433659 3.382144 4.620097 5.299809 6 7 8 9 10 6 C 0.000000 7 H 2.164202 0.000000 8 H 3.390444 2.498344 0.000000 9 H 3.817190 4.302777 2.505000 0.000000 10 H 3.296926 4.923181 4.303854 2.490306 0.000000 11 H 2.152650 4.303948 4.923508 4.172633 2.287819 12 H 1.102545 2.504861 4.302806 4.898981 4.172457 13 H 3.260942 4.533035 3.861623 2.594353 1.799929 14 H 2.116548 3.860593 4.532401 4.216925 2.898891 15 C 3.780482 3.842730 3.016530 2.977443 4.036624 16 C 2.939961 3.832579 3.349651 2.595912 2.724003 17 C 2.200000 3.347719 3.834390 3.682864 3.255789 18 C 2.842919 3.014072 3.847028 4.475036 4.636461 19 O 3.723702 3.377916 3.382409 4.127707 4.975187 20 H 3.617583 4.766147 3.990319 2.465076 2.196613 21 H 2.380051 3.990927 4.768137 4.405853 3.322244 22 O 3.376518 3.243447 4.652201 5.614768 5.688340 23 O 4.848314 4.646922 3.244679 3.125319 4.713474 11 12 13 14 15 11 H 0.000000 12 H 2.490517 0.000000 13 H 2.898470 4.217223 0.000000 14 H 1.800075 2.593872 2.256447 0.000000 15 C 4.635482 4.469618 4.850791 5.352039 0.000000 16 C 3.255679 3.679773 3.815714 4.206058 1.490717 17 C 2.720734 2.590395 4.205723 3.811797 2.323220 18 C 4.033254 2.969712 5.352917 4.846422 2.277934 19 O 4.972817 4.120391 5.655569 5.652620 1.409421 20 H 3.323998 4.404435 3.632634 4.396846 2.255322 21 H 2.192287 2.462445 4.394821 3.628559 3.359663 22 O 4.709093 3.116719 6.290601 5.433252 3.406590 23 O 5.688093 5.609466 5.439087 6.290691 1.220121 16 17 18 19 20 16 C 0.000000 17 C 1.393693 0.000000 18 C 2.323198 1.490933 0.000000 19 O 2.359041 2.359129 1.409266 0.000000 20 H 1.092062 2.233348 3.359967 3.355993 0.000000 21 H 2.232712 1.092192 2.255881 3.356110 2.722036 22 O 3.530511 2.505162 1.220125 2.236276 4.547307 23 O 2.505105 3.530572 3.406463 2.236234 2.930382 21 22 23 21 H 0.000000 22 O 2.930971 0.000000 23 O 4.547027 4.440744 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 0.818317 -0.703861 1.422740 2 6 0 0.821335 0.707331 1.421958 3 6 0 1.320471 1.363324 0.316358 4 6 0 2.406087 0.758400 -0.504457 5 6 0 2.402918 -0.764004 -0.503441 6 6 0 1.313704 -1.363133 0.317128 7 1 0 0.276340 -1.245873 2.212885 8 1 0 0.281375 1.252465 2.211344 9 1 0 1.172979 2.449653 0.199675 10 1 0 2.354435 1.140457 -1.558674 11 1 0 2.350206 -1.147358 -1.557174 12 1 0 1.162845 -2.449316 0.202870 13 1 0 3.384861 1.123624 -0.082977 14 1 0 3.379739 -1.132816 -0.080651 15 6 0 -1.463131 1.139468 -0.246986 16 6 0 -0.283272 0.696583 -1.043242 17 6 0 -0.283060 -0.697109 -1.041827 18 6 0 -1.463868 -1.138466 -0.245726 19 8 0 -2.149831 0.000885 0.220497 20 1 0 0.179739 1.360642 -1.776213 21 1 0 0.179312 -1.361394 -1.775190 22 8 0 -1.941942 -2.219643 0.056280 23 8 0 -1.940582 2.221100 0.054357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582182 0.8609829 0.6516128 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8794748148 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=899243. SCF Done: E(RAM1) = -0.525113046664E-01 A.U. after 16 cycles Convg = 0.9610D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.76D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.68D-03 Max=3.60D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.04D-04 Max=6.88D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.11D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.47D-05 Max=3.48D-04 LinEq1: Iter= 5 NonCon= 39 RMS=5.23D-06 Max=6.63D-05 LinEq1: Iter= 6 NonCon= 7 RMS=1.16D-06 Max=1.87D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.29D-07 Max=3.07D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55525 -1.45826 -1.44337 -1.36910 -1.23503 Alpha occ. eigenvalues -- -1.19117 -1.18548 -0.97065 -0.89577 -0.86683 Alpha occ. eigenvalues -- -0.83325 -0.81420 -0.68217 -0.66112 -0.64635 Alpha occ. eigenvalues -- -0.64455 -0.63037 -0.60003 -0.58874 -0.57217 Alpha occ. eigenvalues -- -0.55354 -0.54833 -0.54324 -0.53072 -0.52242 Alpha occ. eigenvalues -- -0.47819 -0.47231 -0.45788 -0.45420 -0.44476 Alpha occ. eigenvalues -- -0.43114 -0.42493 -0.37158 -0.34390 Alpha virt. eigenvalues -- -0.03730 -0.01895 0.03073 0.05406 0.06686 Alpha virt. eigenvalues -- 0.06761 0.09021 0.10392 0.11495 0.11694 Alpha virt. eigenvalues -- 0.11838 0.12970 0.13641 0.13841 0.14084 Alpha virt. eigenvalues -- 0.14368 0.14592 0.15077 0.15327 0.15492 Alpha virt. eigenvalues -- 0.16073 0.16391 0.17822 0.18497 0.19359 Alpha virt. eigenvalues -- 0.19588 0.22715 0.23038 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149689 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100413 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138236 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138110 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.101161 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.847856 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847860 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.911557 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.911646 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861480 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900349 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900406 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678309 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.199128 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.197357 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678433 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258216 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.822297 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.822360 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261736 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.261741 Mulliken atomic charges: 1 1 C -0.149689 2 C -0.150161 3 C -0.100413 4 C -0.138236 5 C -0.138110 6 C -0.101161 7 H 0.152144 8 H 0.152140 9 H 0.138501 10 H 0.088443 11 H 0.088354 12 H 0.138520 13 H 0.099651 14 H 0.099594 15 C 0.321691 16 C -0.199128 17 C -0.197357 18 C 0.321567 19 O -0.258216 20 H 0.177703 21 H 0.177640 22 O -0.261736 23 O -0.261741 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002454 2 C 0.001979 3 C 0.038089 4 C 0.049858 5 C 0.049838 6 C 0.037359 15 C 0.321691 16 C -0.021426 17 C -0.019717 18 C 0.321567 19 O -0.258216 22 O -0.261736 23 O -0.261741 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.149689 2 C -0.150161 3 C -0.100413 4 C -0.138236 5 C -0.138110 6 C -0.101161 7 H 0.152144 8 H 0.152140 9 H 0.138501 10 H 0.088443 11 H 0.088354 12 H 0.138520 13 H 0.099651 14 H 0.099594 15 C 0.321691 16 C -0.199128 17 C -0.197357 18 C 0.321567 19 O -0.258216 20 H 0.177703 21 H 0.177640 22 O -0.261736 23 O -0.261741 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002454 2 C 0.001979 3 C 0.038089 4 C 0.049858 5 C 0.049838 6 C 0.037359 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.321691 16 C -0.021426 17 C -0.019717 18 C 0.321567 19 O -0.258216 20 H 0.000000 21 H 0.000000 22 O -0.261736 23 O -0.261741 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6292 Y= -0.0039 Z= -2.0457 Tot= 5.9894 N-N= 4.688794748148D+02 E-N=-8.398939589956D+02 KE=-4.712795257519D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 62.241 0.036 116.981 -4.663 -0.058 70.555 Calling FoFJK, ICntrl= 100147 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 -0.000006266 0.000015463 -0.000019872 2 6 -0.000004754 -0.000015353 -0.000017950 3 6 0.008499293 0.003544627 0.007156626 4 6 -0.000038147 0.000001522 0.000006102 5 6 -0.000065364 -0.000013874 0.000002071 6 6 0.008824318 -0.003665399 0.007461715 7 1 0.000010133 -0.000000415 0.000001374 8 1 0.000009958 -0.000000687 0.000002743 9 1 -0.000008590 -0.000006332 -0.000004852 10 1 -0.000022191 0.000018624 0.000007685 11 1 0.000041189 0.000006599 0.000018989 12 1 -0.000011632 0.000002759 -0.000005918 13 1 0.000006986 0.000000201 0.000005552 14 1 0.000002764 -0.000000066 0.000005986 15 6 0.000005853 0.000001884 -0.000011607 16 6 -0.008502298 -0.003542992 -0.007160189 17 6 -0.008748096 0.003717939 -0.007489801 18 6 -0.000008392 -0.000018672 0.000011073 19 8 -0.000012603 -0.000004644 0.000003840 20 1 0.000063246 -0.000026212 0.000027134 21 1 -0.000043054 -0.000022003 0.000000638 22 8 0.000004347 0.000013574 -0.000003017 23 8 0.000003299 -0.000006543 0.000001677 ------------------------------------------------------------------- Cartesian Forces: Max 0.008824318 RMS 0.002863007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002782164 RMS 0.000432405 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01482 0.00029 0.00117 0.00244 0.00285 Eigenvalues --- 0.00379 0.00488 0.00533 0.00652 0.00678 Eigenvalues --- 0.00819 0.00877 0.00938 0.00945 0.01066 Eigenvalues --- 0.01145 0.01369 0.01418 0.01433 0.01502 Eigenvalues --- 0.01558 0.01981 0.02042 0.02160 0.02255 Eigenvalues --- 0.02881 0.02967 0.03366 0.03596 0.03761 Eigenvalues --- 0.04472 0.04562 0.05482 0.05667 0.06256 Eigenvalues --- 0.06355 0.07323 0.07797 0.08051 0.12063 Eigenvalues --- 0.14727 0.16635 0.17319 0.22095 0.22195 Eigenvalues --- 0.24588 0.25669 0.25747 0.27374 0.28126 Eigenvalues --- 0.29151 0.32817 0.32919 0.33418 0.33469 Eigenvalues --- 0.35472 0.35973 0.38743 0.39659 0.45534 Eigenvalues --- 0.62270 1.16584 1.17655 Eigenvectors required to have negative eigenvalues: R24 R11 R30 R27 R25 1 -0.30626 -0.30259 -0.21554 -0.21295 -0.18100 R10 R21 R16 D183 D189 1 -0.17894 -0.13224 -0.13132 -0.13025 0.12933 RFO step: Lambda0=2.945071379D-03 Lambda=-7.91341380D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01384703 RMS(Int)= 0.00053709 Iteration 2 RMS(Cart)= 0.00031710 RMS(Int)= 0.00035309 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00035309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66677 0.00056 0.00000 -0.02650 -0.02596 2.64082 R2 2.60647 -0.00011 0.00000 0.02507 0.02542 2.63189 R3 2.08028 0.00000 0.00000 -0.00034 -0.00034 2.07995 R4 5.10127 0.00175 0.00000 0.00989 0.01013 5.11140 R5 2.60605 -0.00011 0.00000 0.02523 0.02563 2.63169 R6 2.08029 0.00000 0.00000 -0.00033 -0.00033 2.07996 R7 5.10488 0.00171 0.00000 0.00753 0.00777 5.11265 R8 2.81451 -0.00024 0.00000 0.00218 0.00211 2.81662 R9 2.08340 -0.00060 0.00000 -0.00050 -0.00039 2.08301 R10 5.38353 0.00144 0.00000 -0.04639 -0.04682 5.33671 R11 4.16814 0.00268 0.00000 -0.09402 -0.09444 4.07370 R12 4.50379 0.00161 0.00000 0.02976 0.02966 4.53345 R13 2.87693 0.00032 0.00000 0.00131 0.00140 2.87833 R14 2.12122 0.00024 0.00000 -0.00013 -0.00018 2.12104 R15 2.12880 0.00001 0.00000 -0.00072 -0.00072 2.12808 R16 5.18445 0.00107 0.00000 -0.04396 -0.04428 5.14018 R17 4.97708 0.00054 0.00000 0.05527 0.05602 5.03310 R18 2.81479 -0.00025 0.00000 0.00202 0.00197 2.81676 R19 2.12129 0.00023 0.00000 -0.00020 -0.00022 2.12107 R20 2.12874 0.00000 0.00000 -0.00068 -0.00068 2.12805 R21 5.17827 0.00109 0.00000 -0.03987 -0.04016 5.13811 R22 4.97061 0.00058 0.00000 0.06058 0.06126 5.03186 R23 2.08351 -0.00063 0.00000 -0.00056 -0.00044 2.08307 R24 4.15740 0.00278 0.00000 -0.08733 -0.08770 4.06969 R25 5.37234 0.00151 0.00000 -0.03927 -0.03970 5.33263 R26 4.49764 0.00164 0.00000 0.03443 0.03431 4.53195 R27 4.90556 0.00158 0.00000 -0.08199 -0.08222 4.82334 R28 5.14762 0.00037 0.00000 -0.01617 -0.01639 5.13123 R29 5.14144 0.00040 0.00000 -0.01133 -0.01155 5.12990 R30 4.89514 0.00166 0.00000 -0.07466 -0.07488 4.82025 R31 2.81705 -0.00060 0.00000 -0.00351 -0.00312 2.81393 R32 2.66342 -0.00014 0.00000 -0.00068 -0.00105 2.66237 R33 2.30569 -0.00001 0.00000 0.00093 0.00093 2.30663 R34 2.63370 -0.00073 0.00000 0.02689 0.02672 2.66041 R35 2.06370 -0.00046 0.00000 0.00111 0.00189 2.06559 R36 2.81746 -0.00060 0.00000 -0.00363 -0.00322 2.81423 R37 2.06394 -0.00049 0.00000 0.00098 0.00177 2.06571 R38 2.66313 -0.00014 0.00000 -0.00054 -0.00091 2.66222 R39 2.30570 -0.00001 0.00000 0.00092 0.00092 2.30662 A1 2.06777 0.00016 0.00000 -0.00511 -0.00549 2.06228 A2 2.08726 0.00008 0.00000 0.01340 0.01280 2.10006 A3 1.56866 -0.00014 0.00000 0.00459 0.00451 1.57318 A4 2.11395 -0.00021 0.00000 -0.00738 -0.00639 2.10756 A5 2.04392 -0.00017 0.00000 0.02997 0.02957 2.07349 A6 2.06792 0.00016 0.00000 -0.00522 -0.00561 2.06231 A7 2.08719 0.00008 0.00000 0.01345 0.01280 2.09999 A8 1.56645 -0.00011 0.00000 0.00589 0.00580 1.57225 A9 2.11397 -0.00021 0.00000 -0.00739 -0.00635 2.10762 A10 2.04405 -0.00018 0.00000 0.02998 0.02955 2.07360 A11 2.10883 -0.00001 0.00000 -0.01534 -0.01617 2.09266 A12 2.10034 0.00013 0.00000 -0.00611 -0.00632 2.09401 A13 1.33615 -0.00001 0.00000 0.03510 0.03521 1.37136 A14 2.12956 -0.00055 0.00000 0.03483 0.03438 2.16394 A15 2.02572 0.00021 0.00000 0.00400 0.00346 2.02918 A16 2.17891 -0.00072 0.00000 0.01796 0.01811 2.19702 A17 1.49651 -0.00022 0.00000 -0.00442 -0.00428 1.49223 A18 1.41431 -0.00007 0.00000 0.00682 0.00709 1.42140 A19 0.87449 -0.00051 0.00000 0.00228 0.00183 0.87632 A20 1.98698 0.00020 0.00000 -0.00572 -0.00594 1.98104 A21 1.92389 0.00013 0.00000 -0.00174 -0.00170 1.92220 A22 1.87071 -0.00036 0.00000 0.00409 0.00417 1.87488 A23 1.91866 -0.00009 0.00000 0.00060 0.00076 1.91942 A24 1.90262 -0.00011 0.00000 0.00088 0.00062 1.90324 A25 1.54635 -0.00009 0.00000 0.00300 0.00299 1.54934 A26 1.80002 -0.00015 0.00000 -0.00699 -0.00738 1.79264 A27 1.85565 0.00024 0.00000 0.00257 0.00277 1.85842 A28 0.96402 -0.00013 0.00000 0.00499 0.00554 0.96957 A29 2.77204 0.00027 0.00000 -0.01270 -0.01279 2.75925 A30 2.56989 0.00025 0.00000 0.00737 0.00810 2.57799 A31 1.98681 0.00022 0.00000 -0.00562 -0.00584 1.98097 A32 1.91875 -0.00012 0.00000 0.00045 0.00061 1.91936 A33 1.90270 -0.00010 0.00000 0.00085 0.00060 1.90330 A34 1.54829 -0.00010 0.00000 0.00156 0.00155 1.54984 A35 1.80139 -0.00016 0.00000 -0.00821 -0.00858 1.79281 A36 1.92349 0.00015 0.00000 -0.00137 -0.00131 1.92217 A37 1.87093 -0.00039 0.00000 0.00393 0.00401 1.87494 A38 1.85587 0.00024 0.00000 0.00240 0.00259 1.85846 A39 0.96293 -0.00011 0.00000 0.00606 0.00660 0.96953 A40 2.76990 0.00027 0.00000 -0.01131 -0.01141 2.75849 A41 2.56839 0.00025 0.00000 0.00870 0.00939 2.57778 A42 2.10827 -0.00001 0.00000 -0.01514 -0.01594 2.09233 A43 2.09996 0.00013 0.00000 -0.00607 -0.00628 2.09368 A44 1.33874 -0.00002 0.00000 0.03357 0.03369 1.37243 A45 2.13311 -0.00060 0.00000 0.03251 0.03209 2.16520 A46 2.02553 0.00023 0.00000 0.00407 0.00358 2.02912 A47 2.18167 -0.00076 0.00000 0.01638 0.01651 2.19819 A48 1.49438 -0.00022 0.00000 -0.00282 -0.00269 1.49168 A49 1.41456 -0.00008 0.00000 0.00712 0.00738 1.42195 A50 0.87659 -0.00054 0.00000 0.00081 0.00038 0.87697 A51 2.06457 0.00002 0.00000 0.00417 0.00414 2.06871 A52 1.83781 -0.00035 0.00000 0.00887 0.00893 1.84674 A53 1.89947 -0.00013 0.00000 0.00307 0.00341 1.90288 A54 2.35323 0.00004 0.00000 -0.00096 -0.00119 2.35205 A55 2.03037 0.00009 0.00000 -0.00202 -0.00215 2.02822 A56 0.95189 -0.00035 0.00000 0.00448 0.00422 0.95611 A57 0.83792 -0.00039 0.00000 0.00916 0.00909 0.84701 A58 1.34496 -0.00036 0.00000 0.00759 0.00728 1.35224 A59 1.40505 -0.00001 0.00000 0.01858 0.01869 1.42374 A60 1.57379 0.00012 0.00000 -0.00501 -0.00492 1.56887 A61 2.02274 -0.00052 0.00000 0.06307 0.06343 2.08617 A62 0.88061 -0.00016 0.00000 0.00735 0.00735 0.88796 A63 1.87711 0.00003 0.00000 0.00090 0.00081 1.87792 A64 0.85110 -0.00033 0.00000 0.01230 0.01235 0.86346 A65 2.29730 -0.00038 0.00000 0.02234 0.02232 2.31962 A66 1.59298 0.00010 0.00000 -0.00150 -0.00149 1.59149 A67 0.97321 -0.00022 0.00000 0.01220 0.01213 0.98534 A68 1.55841 -0.00014 0.00000 0.00841 0.00839 1.56680 A69 2.31142 -0.00023 0.00000 0.00839 0.00847 2.31989 A70 1.23753 -0.00013 0.00000 0.05574 0.05615 1.29369 A71 2.53056 -0.00037 0.00000 0.02004 0.01986 2.55042 A72 1.73452 0.00007 0.00000 -0.00119 -0.00110 1.73342 A73 0.88067 -0.00015 0.00000 0.03845 0.03931 0.91998 A74 1.87200 0.00015 0.00000 -0.00418 -0.00441 1.86760 A75 2.10996 -0.00004 0.00000 -0.00648 -0.00877 2.10119 A76 2.22521 0.00009 0.00000 -0.02306 -0.02441 2.20080 A77 0.95285 -0.00035 0.00000 0.00382 0.00356 0.95642 A78 1.34656 -0.00037 0.00000 0.00647 0.00617 1.35273 A79 0.83912 -0.00041 0.00000 0.00830 0.00823 0.84735 A80 1.57429 0.00013 0.00000 -0.00547 -0.00540 1.56889 A81 1.40493 -0.00002 0.00000 0.01874 0.01885 1.42378 A82 2.02504 -0.00054 0.00000 0.06205 0.06238 2.08743 A83 0.85257 -0.00034 0.00000 0.01133 0.01137 0.86394 A84 1.59556 0.00009 0.00000 -0.00306 -0.00305 1.59251 A85 2.29719 -0.00039 0.00000 0.02240 0.02236 2.31955 A86 0.88206 -0.00017 0.00000 0.00636 0.00635 0.88840 A87 1.87913 0.00003 0.00000 -0.00045 -0.00054 1.87859 A88 0.97501 -0.00023 0.00000 0.01098 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0.00149 D168 1.84154 -0.00020 0.00000 0.01232 0.01218 1.85371 D169 -1.71592 0.00033 0.00000 -0.07378 -0.07334 -1.78926 D170 1.34334 -0.00035 0.00000 0.00632 0.00603 1.34938 D171 0.39061 0.00000 0.00000 0.00260 0.00258 0.39318 D172 0.89771 -0.00016 0.00000 0.00659 0.00661 0.90432 D173 -0.00063 0.00001 0.00000 0.00060 0.00061 -0.00002 D174 0.90295 -0.00013 0.00000 0.01065 0.01064 0.91359 D175 2.74149 -0.00033 0.00000 0.02446 0.02432 2.76581 D176 -0.81597 0.00020 0.00000 -0.06165 -0.06120 -0.87717 D177 -1.39711 -0.00003 0.00000 -0.01869 -0.01883 -1.41594 D178 -2.34984 0.00033 0.00000 -0.02240 -0.02229 -2.37214 D179 -1.84274 0.00017 0.00000 -0.01841 -0.01826 -1.86100 D180 -2.74108 0.00033 0.00000 -0.02440 -0.02426 -2.76534 D181 -1.83750 0.00019 0.00000 -0.01435 -0.01423 -1.85173 D182 0.00104 -0.00001 0.00000 -0.00055 -0.00055 0.00049 D183 2.72677 0.00052 0.00000 -0.08665 -0.08607 2.64070 D184 2.15742 -0.00054 0.00000 0.06881 0.06804 2.22546 D185 1.20468 -0.00019 0.00000 0.06510 0.06458 1.26926 D186 1.71179 -0.00035 0.00000 0.06908 0.06861 1.78040 D187 0.81345 -0.00019 0.00000 0.06309 0.06261 0.87606 D188 1.71702 -0.00033 0.00000 0.07314 0.07264 1.78967 D189 -2.72762 -0.00052 0.00000 0.08695 0.08632 -2.64130 D190 -0.00189 0.00001 0.00000 0.00085 0.00080 -0.00109 D191 1.51922 0.00027 0.00000 -0.00219 -0.00216 1.51706 D192 -1.63950 0.00017 0.00000 0.00431 0.00431 -1.63519 D193 1.88317 0.00022 0.00000 0.00193 0.00171 1.88488 D194 -1.27555 0.00012 0.00000 0.00843 0.00818 -1.26738 D195 2.40682 -0.00006 0.00000 0.02132 0.02175 2.42857 D196 -0.75190 -0.00016 0.00000 0.02782 0.02822 -0.72368 D197 2.34902 -0.00012 0.00000 0.00670 0.00670 2.35572 D198 -0.80970 -0.00022 0.00000 0.01321 0.01317 -0.79653 D199 -0.00330 0.00017 0.00000 -0.00311 -0.00313 -0.00643 D200 3.12116 0.00006 0.00000 0.00339 0.00334 3.12450 D201 -2.76158 -0.00039 0.00000 0.08061 0.08063 -2.68094 D202 0.36289 -0.00049 0.00000 0.08711 0.08710 0.44999 D203 0.94404 0.00025 0.00000 -0.01514 -0.01503 0.92900 D204 0.00425 -0.00026 0.00000 0.00564 0.00569 0.00994 D205 -3.12379 -0.00018 0.00000 0.00049 0.00057 -3.12322 Item Value Threshold Converged? Maximum Force 0.002782 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.099662 0.001800 NO RMS Displacement 0.013932 0.001200 NO Predicted change in Energy= 1.289451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833218 -0.697688 1.441628 2 6 0 0.835393 0.699769 1.440689 3 6 0 1.297993 1.355549 0.302546 4 6 0 2.401955 0.758854 -0.501685 5 6 0 2.399831 -0.764293 -0.500363 6 6 0 1.293529 -1.356446 0.304146 7 1 0 0.329079 -1.252085 2.247818 8 1 0 0.332867 1.256750 2.246114 9 1 0 1.147026 2.441956 0.193229 10 1 0 2.362189 1.141416 -1.556132 11 1 0 2.359643 -1.148516 -1.554205 12 1 0 1.140099 -2.442774 0.197185 13 1 0 3.373231 1.125394 -0.065285 14 1 0 3.369757 -1.132845 -0.062696 15 6 0 -1.461458 1.140560 -0.258320 16 6 0 -0.265614 0.703757 -1.030643 17 6 0 -0.266459 -0.704073 -1.029569 18 6 0 -1.463382 -1.138111 -0.257049 19 8 0 -2.154222 0.002013 0.198507 20 1 0 0.156234 1.346888 -1.807313 21 1 0 0.153905 -1.348611 -1.805968 22 8 0 -1.949745 -2.217629 0.039570 23 8 0 -1.946091 2.221125 0.037332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397459 0.000000 3 C 2.393597 1.392628 0.000000 4 C 2.891179 2.496081 1.490492 0.000000 5 C 2.496005 2.891129 2.520405 1.523149 0.000000 6 C 1.392736 2.393667 2.712000 2.520410 1.490565 7 H 1.100661 2.171991 3.394500 3.987537 3.475407 8 H 2.171952 1.100667 2.172253 3.475546 3.987491 9 H 3.393279 2.165291 1.102280 2.211466 3.511499 10 H 3.834921 3.392211 2.152453 1.122406 2.178943 11 H 3.392378 3.835216 3.293170 2.178909 1.122419 12 H 2.165211 3.393335 3.803063 3.511569 2.211514 13 H 3.470747 2.981566 2.120114 1.126132 2.169727 14 H 2.981005 3.470108 3.258484 2.169764 1.126117 15 C 3.396249 2.890752 2.824067 3.889843 4.312378 16 C 3.046900 2.705497 2.155712 2.720065 3.088845 17 C 2.704837 3.047462 2.909310 3.088567 2.718969 18 C 2.890302 3.397717 3.762536 4.312673 3.888876 19 O 3.310548 3.311748 3.709537 4.671383 4.670658 20 H 3.897976 3.380759 2.398998 2.663402 3.346481 21 H 3.381131 3.898855 3.614866 3.346086 2.662747 22 O 3.467112 4.269817 4.835758 5.299971 4.617632 23 O 4.268029 3.467071 3.368032 4.618904 5.299894 6 7 8 9 10 6 C 0.000000 7 H 2.172306 0.000000 8 H 3.394540 2.508838 0.000000 9 H 3.802844 4.305382 2.506373 0.000000 10 H 3.292717 4.932790 4.311441 2.495654 0.000000 11 H 2.152510 4.311530 4.933106 4.173182 2.289934 12 H 1.102311 2.506110 4.305370 4.884736 4.173013 13 H 3.259014 4.502190 3.821470 2.599260 1.801413 14 H 2.120211 3.820788 4.501497 4.217254 2.901346 15 C 3.760499 3.900192 3.083064 2.949867 4.037894 16 C 2.908096 3.863584 3.376554 2.552401 2.715332 17 C 2.153590 3.375833 3.864468 3.659326 3.254671 18 C 2.821908 3.082250 3.902268 4.453522 4.638841 19 O 3.707230 3.455318 3.457263 4.105068 4.977445 20 H 3.613822 4.819608 4.058274 2.486566 2.229696 21 H 2.398205 4.058717 4.820716 4.399031 3.337539 22 O 3.366075 3.316877 4.706427 5.596903 5.694051 23 O 4.833771 4.703810 3.316984 3.104906 4.718705 11 12 13 14 15 11 H 0.000000 12 H 2.495948 0.000000 13 H 2.900846 4.217534 0.000000 14 H 1.801437 2.599005 2.258243 0.000000 15 C 4.638964 4.451501 4.838564 5.342965 0.000000 16 C 3.255303 3.658448 3.788256 4.186401 1.489068 17 C 2.714624 2.550767 4.186184 3.786920 2.329273 18 C 4.037107 2.947302 5.343505 4.837048 2.278672 19 O 4.977016 4.102382 5.646618 5.645394 1.408865 20 H 3.338579 4.398584 3.665076 4.418087 2.249195 21 H 2.229059 2.486442 4.417549 3.664323 3.346727 22 O 4.717408 3.102043 6.286562 5.429946 3.406551 23 O 5.694454 5.594825 5.431974 6.286284 1.220614 16 17 18 19 20 16 C 0.000000 17 C 1.407830 0.000000 18 C 2.329286 1.489228 0.000000 19 O 2.360105 2.360164 1.408785 0.000000 20 H 1.093064 2.233830 3.346893 3.342186 0.000000 21 H 2.233682 1.093129 2.249239 3.342088 2.695500 22 O 3.537816 2.503469 1.220610 2.234699 4.533421 23 O 2.503394 3.537827 3.406484 2.234670 2.930320 21 22 23 21 H 0.000000 22 O 2.930280 0.000000 23 O 4.533293 4.438755 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 0.845247 -0.697911 1.438044 2 6 0 0.846596 0.699547 1.437591 3 6 0 1.300012 1.356004 0.296148 4 6 0 2.398083 0.760245 -0.516794 5 6 0 2.396863 -0.762903 -0.516004 6 6 0 1.297151 -1.355994 0.296806 7 1 0 0.347672 -1.252892 2.247902 8 1 0 0.349975 1.255945 2.247072 9 1 0 1.147569 2.442360 0.188391 10 1 0 2.349955 1.143158 -1.570766 11 1 0 2.348767 -1.146775 -1.569643 12 1 0 1.143538 -2.442374 0.190642 13 1 0 3.372484 1.127203 -0.087773 14 1 0 3.370355 -1.131039 -0.085970 15 6 0 -1.463559 1.139588 -0.243479 16 6 0 -0.273456 0.703764 -1.025167 17 6 0 -0.273467 -0.704066 -1.024593 18 6 0 -1.464136 -1.139084 -0.243014 19 8 0 -2.152108 0.000471 0.218271 20 1 0 0.142007 1.347420 -1.804838 21 1 0 0.141269 -1.348080 -1.804446 22 8 0 -1.947562 -2.218993 0.056961 23 8 0 -1.946529 2.219762 0.056293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579924 0.8604441 0.6525092 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.8514888457 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=899243. SCF Done: E(RAM1) = -0.515061718357E-01 A.U. after 14 cycles Convg = 0.8290D-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 -0.000840381 0.002205359 0.001474782 2 6 -0.000856637 -0.002203483 0.001482286 3 6 -0.000377742 0.000675827 -0.002324742 4 6 0.000552802 -0.000104978 0.000180407 5 6 0.000540152 0.000098369 0.000164053 6 6 -0.000280061 -0.000707471 -0.002252858 7 1 0.000188412 -0.000007915 0.000085922 8 1 0.000189751 0.000010991 0.000081894 9 1 0.000171076 0.000210767 0.000147804 10 1 -0.000004284 -0.000012082 0.000065437 11 1 0.000003602 0.000012824 0.000075147 12 1 0.000163036 -0.000206323 0.000127332 13 1 0.000063796 0.000013013 -0.000111534 14 1 0.000063717 -0.000010217 -0.000108900 15 6 -0.000412227 0.000288429 -0.000046865 16 6 0.000682615 0.002712180 0.000589697 17 6 0.000566808 -0.002705438 0.000533590 18 6 -0.000383250 -0.000273408 -0.000042201 19 8 -0.000046746 0.000001602 0.000094097 20 1 -0.000035369 -0.000013905 -0.000147093 21 1 -0.000040094 0.000015019 -0.000141121 22 8 0.000043757 0.000001116 0.000035278 23 8 0.000047267 -0.000000275 0.000037588 ------------------------------------------------------------------- Cartesian Forces: Max 0.002712180 RMS 0.000805892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001613116 RMS 0.000187536 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02044 0.00029 0.00117 0.00246 0.00285 Eigenvalues --- 0.00379 0.00506 0.00532 0.00652 0.00690 Eigenvalues --- 0.00819 0.00876 0.00942 0.01000 0.01119 Eigenvalues --- 0.01145 0.01369 0.01418 0.01435 0.01507 Eigenvalues --- 0.01557 0.01980 0.02042 0.02156 0.02252 Eigenvalues --- 0.02877 0.02964 0.03364 0.03594 0.03759 Eigenvalues --- 0.04468 0.04556 0.05480 0.05666 0.06254 Eigenvalues --- 0.06350 0.07320 0.07795 0.08044 0.12052 Eigenvalues --- 0.14724 0.16631 0.17309 0.22089 0.22188 Eigenvalues --- 0.24572 0.25660 0.25725 0.27334 0.28111 Eigenvalues --- 0.29127 0.32813 0.32833 0.33414 0.33467 Eigenvalues --- 0.35468 0.35908 0.38727 0.39637 0.45524 Eigenvalues --- 0.62233 1.16584 1.17654 Eigenvectors required to have negative eigenvalues: R24 R11 R30 R27 R25 1 0.30584 0.30415 0.21045 0.20920 0.17542 R10 D183 D189 R21 R16 1 0.17481 0.12855 -0.12775 0.12449 0.12446 RFO step: Lambda0=6.488290578D-05 Lambda=-5.74127257D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233753 RMS(Int)= 0.00000815 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64082 -0.00107 0.00000 -0.00020 -0.00019 2.64062 R2 2.63189 0.00134 0.00000 0.00010 0.00012 2.63201 R3 2.07995 -0.00002 0.00000 -0.00006 -0.00006 2.07989 R4 5.11140 0.00038 0.00000 0.00195 0.00195 5.11335 R5 2.63169 0.00134 0.00000 0.00025 0.00026 2.63195 R6 2.07996 -0.00002 0.00000 -0.00007 -0.00007 2.07989 R7 5.11265 0.00037 0.00000 0.00139 0.00138 5.11403 R8 2.81662 0.00021 0.00000 0.00014 0.00013 2.81675 R9 2.08301 0.00018 0.00000 0.00020 0.00020 2.08320 R10 5.33671 0.00005 0.00000 0.01728 0.01728 5.35399 R11 4.07370 -0.00037 0.00000 0.01504 0.01504 4.08875 R12 4.53345 -0.00025 0.00000 0.00001 0.00000 4.53345 R13 2.87833 0.00044 0.00000 -0.00026 -0.00027 2.87806 R14 2.12104 -0.00012 0.00000 0.00007 0.00006 2.12110 R15 2.12808 0.00002 0.00000 -0.00002 -0.00002 2.12806 R16 5.14018 0.00008 0.00000 0.01643 0.01643 5.15661 R17 5.03310 0.00013 0.00000 0.00347 0.00348 5.03658 R18 2.81676 0.00020 0.00000 0.00004 0.00003 2.81679 R19 2.12107 -0.00012 0.00000 0.00003 0.00002 2.12109 R20 2.12805 0.00002 0.00000 0.00000 0.00000 2.12805 R21 5.13811 0.00009 0.00000 0.01813 0.01813 5.15624 R22 5.03186 0.00013 0.00000 0.00482 0.00483 5.03669 R23 2.08307 0.00018 0.00000 0.00016 0.00015 2.08322 R24 4.06969 -0.00035 0.00000 0.01780 0.01780 4.08750 R25 5.33263 0.00006 0.00000 0.02072 0.02072 5.35335 R26 4.53195 -0.00024 0.00000 0.00065 0.00065 4.53260 R27 4.82334 -0.00012 0.00000 0.01887 0.01888 4.84221 R28 5.13123 0.00007 0.00000 0.01262 0.01262 5.14386 R29 5.12990 0.00007 0.00000 0.01380 0.01380 5.14369 R30 4.82025 -0.00011 0.00000 0.02099 0.02100 4.84125 R31 2.81393 0.00009 0.00000 0.00039 0.00039 2.81432 R32 2.66237 0.00050 0.00000 0.00022 0.00022 2.66259 R33 2.30663 -0.00001 0.00000 -0.00012 -0.00012 2.30651 R34 2.66041 0.00161 0.00000 0.00076 0.00077 2.66118 R35 2.06559 0.00016 0.00000 -0.00029 -0.00029 2.06531 R36 2.81423 0.00007 0.00000 0.00019 0.00019 2.81442 R37 2.06571 0.00016 0.00000 -0.00040 -0.00039 2.06533 R38 2.66222 0.00051 0.00000 0.00033 0.00032 2.66254 R39 2.30662 -0.00001 0.00000 -0.00012 -0.00012 2.30650 A1 2.06228 0.00012 0.00000 0.00118 0.00117 2.06345 A2 2.10006 -0.00013 0.00000 0.00000 0.00000 2.10006 A3 1.57318 0.00026 0.00000 -0.00021 -0.00021 1.57297 A4 2.10756 0.00002 0.00000 -0.00045 -0.00045 2.10711 A5 2.07349 0.00005 0.00000 -0.00171 -0.00171 2.07178 A6 2.06231 0.00012 0.00000 0.00115 0.00114 2.06345 A7 2.09999 -0.00013 0.00000 0.00003 0.00003 2.10002 A8 1.57225 0.00026 0.00000 0.00039 0.00039 1.57264 A9 2.10762 0.00002 0.00000 -0.00047 -0.00047 2.10715 A10 2.07360 0.00005 0.00000 -0.00168 -0.00168 2.07192 A11 2.09266 -0.00015 0.00000 0.00067 0.00067 2.09332 A12 2.09401 0.00000 0.00000 -0.00011 -0.00010 2.09391 A13 1.37136 -0.00004 0.00000 -0.00400 -0.00400 1.36736 A14 2.16394 0.00001 0.00000 -0.00573 -0.00573 2.15820 A15 2.02918 0.00010 0.00000 -0.00010 -0.00011 2.02907 A16 2.19702 0.00011 0.00000 -0.00041 -0.00041 2.19661 A17 1.49223 0.00005 0.00000 0.00319 0.00319 1.49542 A18 1.42140 0.00006 0.00000 0.00332 0.00332 1.42471 A19 0.87632 0.00007 0.00000 -0.00170 -0.00171 0.87462 A20 1.98104 0.00003 0.00000 0.00105 0.00105 1.98209 A21 1.92220 -0.00014 0.00000 -0.00089 -0.00089 1.92130 A22 1.87488 0.00011 0.00000 0.00052 0.00052 1.87540 A23 1.91942 0.00011 0.00000 -0.00054 -0.00053 1.91889 A24 1.90324 -0.00011 0.00000 0.00047 0.00047 1.90371 A25 1.54934 0.00012 0.00000 0.00029 0.00029 1.54963 A26 1.79264 0.00013 0.00000 0.00028 0.00027 1.79292 A27 1.85842 0.00000 0.00000 -0.00068 -0.00068 1.85774 A28 0.96957 -0.00002 0.00000 0.00009 0.00009 0.96966 A29 2.75925 -0.00003 0.00000 0.00049 0.00048 2.75974 A30 2.57799 -0.00002 0.00000 -0.00086 -0.00085 2.57714 A31 1.98097 0.00003 0.00000 0.00111 0.00111 1.98208 A32 1.91936 0.00011 0.00000 -0.00048 -0.00048 1.91888 A33 1.90330 -0.00011 0.00000 0.00040 0.00040 1.90370 A34 1.54984 0.00011 0.00000 0.00005 0.00005 1.54990 A35 1.79281 0.00013 0.00000 0.00046 0.00045 1.79326 A36 1.92217 -0.00014 0.00000 -0.00089 -0.00089 1.92129 A37 1.87494 0.00011 0.00000 0.00047 0.00047 1.87541 A38 1.85846 0.00000 0.00000 -0.00069 -0.00068 1.85778 A39 0.96953 -0.00002 0.00000 0.00023 0.00024 0.96977 A40 2.75849 -0.00003 0.00000 0.00091 0.00091 2.75939 A41 2.57778 -0.00002 0.00000 -0.00093 -0.00092 2.57685 A42 2.09233 -0.00014 0.00000 0.00092 0.00091 2.09324 A43 2.09368 0.00000 0.00000 0.00013 0.00014 2.09382 A44 1.37243 -0.00004 0.00000 -0.00504 -0.00504 1.36739 A45 2.16520 0.00001 0.00000 -0.00672 -0.00673 2.15847 A46 2.02912 0.00010 0.00000 -0.00008 -0.00009 2.02902 A47 2.19819 0.00010 0.00000 -0.00123 -0.00122 2.19697 A48 1.49168 0.00005 0.00000 0.00386 0.00386 1.49555 A49 1.42195 0.00005 0.00000 0.00271 0.00272 1.42466 A50 0.87697 0.00007 0.00000 -0.00221 -0.00221 0.87475 A51 2.06871 -0.00008 0.00000 0.00025 0.00025 2.06896 A52 1.84674 0.00008 0.00000 -0.00073 -0.00072 1.84602 A53 1.90288 -0.00006 0.00000 -0.00022 -0.00022 1.90266 A54 2.35205 0.00000 0.00000 0.00002 0.00002 2.35207 A55 2.02822 0.00006 0.00000 0.00021 0.00021 2.02843 A56 0.95611 0.00020 0.00000 -0.00154 -0.00154 0.95457 A57 0.84701 0.00027 0.00000 -0.00155 -0.00155 0.84546 A58 1.35224 0.00019 0.00000 -0.00259 -0.00260 1.34964 A59 1.42374 -0.00001 0.00000 0.00149 0.00149 1.42524 A60 1.56887 -0.00026 0.00000 -0.00018 -0.00018 1.56869 A61 2.08617 0.00027 0.00000 -0.00680 -0.00680 2.07937 A62 0.88796 -0.00002 0.00000 -0.00303 -0.00303 0.88493 A63 1.87792 -0.00008 0.00000 -0.00042 -0.00042 1.87750 A64 0.86346 0.00010 0.00000 -0.00320 -0.00319 0.86026 A65 2.31962 0.00017 0.00000 -0.00018 -0.00018 2.31945 A66 1.59149 -0.00011 0.00000 0.00034 0.00034 1.59183 A67 0.98534 0.00005 0.00000 -0.00308 -0.00308 0.98226 A68 1.56680 0.00010 0.00000 0.00244 0.00244 1.56924 A69 2.31989 -0.00003 0.00000 -0.00242 -0.00242 2.31747 A70 1.29369 0.00001 0.00000 -0.00510 -0.00510 1.28858 A71 2.55042 0.00016 0.00000 -0.00064 -0.00064 2.54978 A72 1.73342 -0.00008 0.00000 -0.00009 -0.00008 1.73334 A73 0.91998 0.00003 0.00000 -0.00418 -0.00418 0.91580 A74 1.86760 -0.00008 0.00000 -0.00002 -0.00002 1.86758 A75 2.10119 0.00005 0.00000 0.00199 0.00198 2.10317 A76 2.20080 0.00000 0.00000 0.00130 0.00129 2.20209 A77 0.95642 0.00020 0.00000 -0.00174 -0.00175 0.95467 A78 1.35273 0.00019 0.00000 -0.00294 -0.00294 1.34979 A79 0.84735 0.00027 0.00000 -0.00175 -0.00175 0.84560 A80 1.56889 -0.00026 0.00000 -0.00001 -0.00001 1.56888 A81 1.42378 -0.00001 0.00000 0.00148 0.00148 1.42527 A82 2.08743 0.00027 0.00000 -0.00786 -0.00786 2.07957 A83 0.86394 0.00010 0.00000 -0.00357 -0.00357 0.86037 A84 1.59251 -0.00011 0.00000 -0.00068 -0.00068 1.59182 A85 2.31955 0.00017 0.00000 0.00009 0.00009 2.31965 A86 0.88840 -0.00002 0.00000 -0.00339 -0.00338 0.88502 A87 1.87859 -0.00008 0.00000 -0.00095 -0.00095 1.87765 A88 0.98592 0.00005 0.00000 -0.00351 -0.00351 0.98241 A89 1.73452 -0.00008 0.00000 -0.00136 -0.00136 1.73316 A90 2.54999 0.00016 0.00000 0.00015 0.00014 2.55013 A91 0.92001 0.00003 0.00000 -0.00396 -0.00396 0.91605 A92 2.32084 -0.00004 0.00000 -0.00314 -0.00314 2.31771 A93 1.56584 0.00011 0.00000 0.00359 0.00358 1.56943 A94 1.29493 0.00001 0.00000 -0.00635 -0.00635 1.28858 A95 1.86746 -0.00008 0.00000 0.00007 0.00007 1.86753 A96 2.20044 0.00000 0.00000 0.00158 0.00156 2.20199 A97 2.10094 0.00006 0.00000 0.00215 0.00215 2.10309 A98 2.06848 -0.00008 0.00000 0.00052 0.00052 2.06900 A99 1.84681 0.00008 0.00000 -0.00069 -0.00068 1.84613 A100 1.90287 -0.00005 0.00000 -0.00021 -0.00021 1.90266 A101 2.35191 -0.00001 0.00000 0.00012 0.00012 2.35203 A102 2.02837 0.00006 0.00000 0.00009 0.00009 2.02846 A103 1.88392 0.00027 0.00000 0.00040 0.00039 1.88432 D1 -0.00025 0.00000 0.00000 0.00018 0.00018 -0.00007 D2 2.96837 0.00009 0.00000 0.00473 0.00474 2.97310 D3 0.80429 -0.00012 0.00000 0.00649 0.00650 0.81079 D4 -2.96874 -0.00008 0.00000 -0.00451 -0.00452 -2.97325 D5 -0.00011 0.00000 0.00000 0.00004 0.00004 -0.00007 D6 -2.16420 -0.00020 0.00000 0.00180 0.00181 -2.16239 D7 -0.80410 0.00012 0.00000 -0.00675 -0.00676 -0.81086 D8 2.16452 0.00020 0.00000 -0.00220 -0.00220 2.16232 D9 0.00044 0.00000 0.00000 -0.00043 -0.00043 0.00000 D10 0.59302 -0.00003 0.00000 -0.00617 -0.00617 0.58684 D11 -2.95083 -0.00013 0.00000 -0.00347 -0.00348 -2.95431 D12 -1.59049 -0.00010 0.00000 -0.00206 -0.00207 -1.59256 D13 -1.19598 -0.00004 0.00000 -0.00436 -0.00436 -1.20034 D14 -2.72246 0.00004 0.00000 -0.00141 -0.00141 -2.72387 D15 0.01688 -0.00006 0.00000 0.00128 0.00128 0.01816 D16 1.37722 -0.00003 0.00000 0.00269 0.00269 1.37991 D17 1.77172 0.00002 0.00000 0.00040 0.00040 1.77213 D18 1.59788 0.00004 0.00000 0.00004 0.00004 1.59791 D19 1.73812 -0.00003 0.00000 -0.00044 -0.00044 1.73768 D20 2.71604 -0.00004 0.00000 -0.00315 -0.00315 2.71289 D21 -0.00084 0.00000 0.00000 0.00083 0.00083 0.00000 D22 -1.87193 0.00004 0.00000 0.00083 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0.00000 -0.01006 -0.01006 1.77034 D187 0.87606 -0.00002 0.00000 -0.00617 -0.00617 0.86989 D188 1.78967 -0.00001 0.00000 -0.01112 -0.01111 1.77856 D189 -2.64130 0.00004 0.00000 -0.00755 -0.00756 -2.64886 D190 -0.00109 0.00000 0.00000 0.00070 0.00070 -0.00040 D191 1.51706 -0.00028 0.00000 0.00130 0.00131 1.51837 D192 -1.63519 -0.00018 0.00000 0.00186 0.00186 -1.63333 D193 1.88488 -0.00016 0.00000 -0.00003 -0.00004 1.88484 D194 -1.26738 -0.00006 0.00000 0.00052 0.00052 -1.26686 D195 2.42857 -0.00010 0.00000 -0.00251 -0.00251 2.42606 D196 -0.72368 0.00001 0.00000 -0.00196 -0.00196 -0.72564 D197 2.35572 -0.00003 0.00000 -0.00099 -0.00099 2.35473 D198 -0.79653 0.00008 0.00000 -0.00044 -0.00044 -0.79697 D199 -0.00643 -0.00001 0.00000 0.00086 0.00086 -0.00557 D200 3.12450 0.00009 0.00000 0.00141 0.00141 3.12591 D201 -2.68094 0.00004 0.00000 -0.00667 -0.00667 -2.68762 D202 0.44999 0.00015 0.00000 -0.00612 -0.00612 0.44387 D203 0.92900 -0.00017 0.00000 -0.00101 -0.00101 0.92800 D204 0.00994 0.00002 0.00000 -0.00098 -0.00098 0.00896 D205 -3.12322 -0.00006 0.00000 -0.00142 -0.00141 -3.12463 Item Value Threshold Converged? Maximum Force 0.001613 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.015936 0.001800 NO RMS Displacement 0.002338 0.001200 NO Predicted change in Energy= 3.758635D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832535 -0.698117 1.439551 2 6 0 0.834136 0.699239 1.438601 3 6 0 1.301678 1.356663 0.303259 4 6 0 2.405145 0.758935 -0.501009 5 6 0 2.403429 -0.764068 -0.499935 6 6 0 1.298495 -1.358170 0.305045 7 1 0 0.328415 -1.252694 2.245583 8 1 0 0.331216 1.256027 2.243861 9 1 0 1.153871 2.443846 0.196325 10 1 0 2.364145 1.141108 -1.555587 11 1 0 2.361668 -1.147625 -1.553971 12 1 0 1.148532 -2.445238 0.199890 13 1 0 3.376989 1.126159 -0.066487 14 1 0 3.374386 -1.132857 -0.064767 15 6 0 -1.466753 1.141301 -0.259321 16 6 0 -0.270942 0.703826 -1.031713 17 6 0 -0.272404 -0.704408 -1.030426 18 6 0 -1.469251 -1.137929 -0.257311 19 8 0 -2.159973 0.002830 0.197366 20 1 0 0.156263 1.347700 -1.804618 21 1 0 0.153190 -1.350500 -1.802381 22 8 0 -1.955319 -2.217123 0.040715 23 8 0 -1.950476 2.222056 0.036864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397358 0.000000 3 C 2.394447 1.392768 0.000000 4 C 2.891691 2.496742 1.490559 0.000000 5 C 2.496730 2.891690 2.521205 1.523005 0.000000 6 C 1.392800 2.394475 2.714835 2.521216 1.490580 7 H 1.100628 2.171870 3.395381 3.987886 3.475962 8 H 2.171847 1.100630 2.172064 3.476003 3.987890 9 H 3.394231 2.165440 1.102383 2.211535 3.512391 10 H 3.833984 3.391362 2.151886 1.122440 2.178449 11 H 3.391383 3.834025 3.293075 2.178438 1.122432 12 H 2.165421 3.394258 3.806389 3.512416 2.211528 13 H 3.474245 2.985573 2.120557 1.126119 2.169943 14 H 2.985461 3.474127 3.260257 2.169935 1.126114 15 C 3.399463 2.893518 2.833211 3.898231 4.320490 16 C 3.047992 2.706228 2.163673 2.728759 3.096734 17 C 2.705867 3.048073 2.916241 3.096921 2.728564 18 C 2.893267 3.399543 3.770315 4.320698 3.898242 19 O 3.315035 3.315169 3.718482 4.679715 4.679637 20 H 3.894528 3.376164 2.399001 2.665241 3.348361 21 H 3.375979 3.894750 3.616832 3.348819 2.665304 22 O 3.469330 4.270868 4.842407 5.306980 4.626268 23 O 4.270842 3.469568 3.375852 4.626171 5.306748 6 7 8 9 10 6 C 0.000000 7 H 2.172066 0.000000 8 H 3.395389 2.508724 0.000000 9 H 3.806319 4.306420 2.506008 0.000000 10 H 3.293015 4.931875 4.310663 2.496215 0.000000 11 H 2.151884 4.310659 4.931918 4.173845 2.288735 12 H 1.102390 2.505916 4.306413 4.889089 4.173882 13 H 3.260377 4.505376 3.825089 2.597619 1.800971 14 H 2.120577 3.824921 4.505266 4.218017 2.900698 15 C 3.769941 3.902356 3.084117 2.961740 4.044266 16 C 2.915799 3.863661 3.375931 2.562390 2.722011 17 C 2.163010 3.375476 3.863757 3.667517 3.260845 18 C 2.832873 3.083708 3.902380 4.462697 4.644832 19 O 3.718188 3.458845 3.458999 4.115839 4.983590 20 H 3.616228 4.816204 4.053295 2.490088 2.231466 21 H 2.398546 4.052935 4.816405 4.403777 3.340261 22 O 3.375645 3.317681 4.705834 5.604990 5.699444 23 O 4.842081 4.705919 3.318157 3.116342 4.724437 11 12 13 14 15 11 H 0.000000 12 H 2.496303 0.000000 13 H 2.900617 4.218039 0.000000 14 H 1.800984 2.597463 2.259018 0.000000 15 C 4.644578 4.462494 4.847602 5.352221 0.000000 16 C 3.260562 3.667201 3.797029 4.194855 1.489274 17 C 2.721925 2.561880 4.195023 3.796728 2.329745 18 C 4.044425 2.961568 5.352434 4.847466 2.279232 19 O 4.983570 4.115733 5.655921 5.655761 1.408983 20 H 3.339653 4.403298 3.666505 4.420019 2.250494 21 H 2.231645 2.489627 4.420413 3.666439 3.348779 22 O 4.724746 3.116290 6.294643 5.439900 3.407012 23 O 5.699131 5.604825 5.439996 6.294436 1.220551 16 17 18 19 20 16 C 0.000000 17 C 1.408235 0.000000 18 C 2.329744 1.489326 0.000000 19 O 2.360184 2.360207 1.408956 0.000000 20 H 1.092913 2.234787 3.348851 3.343885 0.000000 21 H 2.234743 1.092923 2.250499 3.343832 2.698203 22 O 3.538244 2.503568 1.220549 2.234863 4.535636 23 O 2.503540 3.538251 3.406995 2.234864 2.931536 21 22 23 21 H 0.000000 22 O 2.931526 0.000000 23 O 4.535570 4.439183 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 0.846934 -0.698813 1.435642 2 6 0 0.847165 0.698544 1.435832 3 6 0 1.304919 1.357354 0.297309 4 6 0 2.402463 0.761367 -0.516300 5 6 0 2.402241 -0.761638 -0.516468 6 6 0 1.304397 -1.357481 0.296881 7 1 0 0.349853 -1.254543 2.245245 8 1 0 0.350195 1.254181 2.245570 9 1 0 1.155197 2.444478 0.192465 10 1 0 2.352611 1.144360 -1.570199 11 1 0 2.352377 -1.144375 -1.570451 12 1 0 1.154652 -2.444610 0.192039 13 1 0 3.377413 1.129188 -0.089305 14 1 0 3.377025 -1.129830 -0.089428 15 6 0 -1.467736 1.139735 -0.243165 16 6 0 -0.277751 0.704065 -1.025510 17 6 0 -0.277829 -0.704170 -1.025373 18 6 0 -1.467997 -1.139497 -0.243015 19 8 0 -2.156151 0.000211 0.218142 20 1 0 0.142596 1.348989 -1.801295 21 1 0 0.142172 -1.349214 -1.801258 22 8 0 -1.950600 -2.219411 0.058019 23 8 0 -1.950114 2.219773 0.057791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579197 0.8574930 0.6505485 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.5768473364 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=899243. SCF Done: E(RAM1) = -0.515049830942E-01 A.U. after 13 cycles Convg = 0.3238D-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 0.000034451 -0.000160687 0.000009177 2 6 0.000027033 0.000157432 0.000007261 3 6 0.000176773 0.000050365 0.000151250 4 6 -0.000073127 -0.000022087 -0.000002545 5 6 -0.000077893 0.000025182 -0.000000240 6 6 0.000204860 -0.000058579 0.000181425 7 1 -0.000028874 0.000008716 0.000001160 8 1 -0.000026965 -0.000005934 -0.000000745 9 1 -0.000012084 -0.000023355 -0.000031479 10 1 0.000002125 -0.000002815 0.000008035 11 1 0.000003592 0.000001364 0.000003999 12 1 -0.000015948 0.000023270 -0.000036707 13 1 -0.000006289 0.000006838 -0.000000199 14 1 -0.000005852 -0.000008120 -0.000000670 15 6 0.000069538 -0.000029489 0.000040330 16 6 -0.000178607 -0.000093812 -0.000173979 17 6 -0.000201995 0.000101878 -0.000194636 18 6 0.000077447 0.000032543 0.000041658 19 8 0.000003351 0.000001640 -0.000006550 20 1 0.000023332 0.000002032 0.000013026 21 1 0.000022453 -0.000005021 0.000005578 22 8 -0.000008704 -0.000005353 -0.000008005 23 8 -0.000008618 0.000003991 -0.000007142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204860 RMS 0.000074579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000109418 RMS 0.000012950 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02322 0.00030 0.00117 0.00246 0.00299 Eigenvalues --- 0.00379 0.00506 0.00532 0.00652 0.00726 Eigenvalues --- 0.00819 0.00876 0.00943 0.01006 0.01145 Eigenvalues --- 0.01192 0.01369 0.01418 0.01438 0.01506 Eigenvalues --- 0.01557 0.01983 0.02042 0.02159 0.02253 Eigenvalues --- 0.02878 0.02965 0.03364 0.03594 0.03759 Eigenvalues --- 0.04469 0.04560 0.05481 0.05666 0.06254 Eigenvalues --- 0.06351 0.07320 0.07795 0.08046 0.12053 Eigenvalues --- 0.14724 0.16631 0.17311 0.22091 0.22189 Eigenvalues --- 0.24576 0.25662 0.25728 0.27343 0.28112 Eigenvalues --- 0.29129 0.32814 0.32845 0.33415 0.33466 Eigenvalues --- 0.35469 0.35916 0.38729 0.39642 0.45519 Eigenvalues --- 0.62234 1.16584 1.17654 Eigenvectors required to have negative eigenvalues: R24 R11 R30 R27 R25 1 0.30850 0.30282 0.21364 0.20946 0.17844 R10 D183 R21 D189 R16 1 0.17398 0.12828 0.12788 -0.12731 0.12600 RFO step: Lambda0=1.171492651D-06 Lambda=-7.46874462D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048248 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64062 0.00011 0.00000 -0.00023 -0.00023 2.64039 R2 2.63201 -0.00002 0.00000 0.00047 0.00047 2.63248 R3 2.07989 0.00001 0.00000 0.00001 0.00001 2.07989 R4 5.11335 0.00004 0.00000 0.00093 0.00093 5.11428 R5 2.63195 -0.00002 0.00000 0.00050 0.00050 2.63245 R6 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R7 5.11403 0.00003 0.00000 0.00055 0.00055 5.11458 R8 2.81675 -0.00002 0.00000 -0.00004 -0.00004 2.81670 R9 2.08320 -0.00002 0.00000 -0.00003 -0.00003 2.08317 R10 5.35399 0.00000 0.00000 -0.00421 -0.00421 5.34979 R11 4.08875 0.00006 0.00000 -0.00230 -0.00230 4.08645 R12 4.53345 0.00003 0.00000 0.00076 0.00076 4.53421 R13 2.87806 0.00000 0.00000 -0.00006 -0.00006 2.87801 R14 2.12110 0.00001 0.00000 0.00000 0.00000 2.12110 R15 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R16 5.15661 0.00000 0.00000 -0.00184 -0.00184 5.15477 R17 5.03658 -0.00001 0.00000 0.00085 0.00085 5.03743 R18 2.81679 -0.00003 0.00000 -0.00006 -0.00006 2.81672 R19 2.12109 0.00001 0.00000 0.00001 0.00001 2.12110 R20 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R21 5.15624 0.00000 0.00000 -0.00160 -0.00160 5.15464 R22 5.03669 -0.00001 0.00000 0.00090 0.00090 5.03760 R23 2.08322 -0.00002 0.00000 -0.00004 -0.00004 2.08318 R24 4.08750 0.00006 0.00000 -0.00154 -0.00154 4.08596 R25 5.35335 0.00000 0.00000 -0.00369 -0.00369 5.34966 R26 4.53260 0.00004 0.00000 0.00128 0.00128 4.53388 R27 4.84221 0.00002 0.00000 -0.00289 -0.00289 4.83933 R28 5.14386 -0.00001 0.00000 -0.00145 -0.00145 5.14241 R29 5.14369 -0.00001 0.00000 -0.00145 -0.00145 5.14225 R30 4.84125 0.00002 0.00000 -0.00227 -0.00227 4.83898 R31 2.81432 -0.00003 0.00000 -0.00011 -0.00011 2.81421 R32 2.66259 -0.00001 0.00000 -0.00002 -0.00002 2.66257 R33 2.30651 0.00001 0.00000 0.00003 0.00003 2.30654 R34 2.66118 -0.00005 0.00000 0.00043 0.00043 2.66161 R35 2.06531 -0.00001 0.00000 0.00004 0.00004 2.06535 R36 2.81442 -0.00004 0.00000 -0.00016 -0.00016 2.81425 R37 2.06533 -0.00001 0.00000 0.00004 0.00004 2.06536 R38 2.66254 -0.00001 0.00000 0.00001 0.00001 2.66255 R39 2.30650 0.00001 0.00000 0.00003 0.00003 2.30654 A1 2.06345 -0.00001 0.00000 -0.00019 -0.00019 2.06326 A2 2.10006 0.00001 0.00000 0.00007 0.00007 2.10013 A3 1.57297 -0.00002 0.00000 -0.00004 -0.00004 1.57293 A4 2.10711 0.00001 0.00000 0.00005 0.00005 2.10716 A5 2.07178 0.00000 0.00000 0.00045 0.00045 2.07222 A6 2.06345 -0.00001 0.00000 -0.00019 -0.00019 2.06326 A7 2.10002 0.00001 0.00000 0.00010 0.00010 2.10012 A8 1.57264 -0.00001 0.00000 0.00017 0.00017 1.57281 A9 2.10715 0.00000 0.00000 0.00002 0.00002 2.10718 A10 2.07192 0.00000 0.00000 0.00037 0.00037 2.07229 A11 2.09332 0.00001 0.00000 -0.00030 -0.00030 2.09303 A12 2.09391 0.00000 0.00000 0.00002 0.00002 2.09393 A13 1.36736 0.00000 0.00000 0.00053 0.00053 1.36789 A14 2.15820 -0.00001 0.00000 0.00101 0.00101 2.15921 A15 2.02907 0.00000 0.00000 0.00001 0.00001 2.02908 A16 2.19661 -0.00002 0.00000 0.00059 0.00059 2.19720 A17 1.49542 -0.00001 0.00000 -0.00042 -0.00042 1.49500 A18 1.42471 -0.00001 0.00000 -0.00043 -0.00043 1.42429 A19 0.87462 -0.00001 0.00000 0.00052 0.00052 0.87513 A20 1.98209 0.00001 0.00000 -0.00011 -0.00011 1.98197 A21 1.92130 0.00001 0.00000 0.00000 0.00000 1.92131 A22 1.87540 -0.00002 0.00000 0.00007 0.00007 1.87547 A23 1.91889 -0.00001 0.00000 0.00002 0.00002 1.91891 A24 1.90371 0.00000 0.00000 0.00008 0.00007 1.90378 A25 1.54963 0.00000 0.00000 0.00009 0.00009 1.54972 A26 1.79292 -0.00001 0.00000 -0.00005 -0.00005 1.79286 A27 1.85774 0.00000 0.00000 -0.00005 -0.00005 1.85769 A28 0.96966 0.00000 0.00000 -0.00004 -0.00004 0.96962 A29 2.75974 0.00000 0.00000 -0.00022 -0.00022 2.75952 A30 2.57714 0.00000 0.00000 -0.00003 -0.00003 2.57710 A31 1.98208 0.00001 0.00000 -0.00010 -0.00010 1.98198 A32 1.91888 -0.00001 0.00000 0.00003 0.00003 1.91891 A33 1.90370 0.00001 0.00000 0.00008 0.00008 1.90378 A34 1.54990 0.00000 0.00000 -0.00001 -0.00001 1.54989 A35 1.79326 -0.00001 0.00000 -0.00016 -0.00016 1.79310 A36 1.92129 0.00001 0.00000 0.00001 0.00001 1.92130 A37 1.87541 -0.00002 0.00000 0.00007 0.00007 1.87548 A38 1.85778 0.00000 0.00000 -0.00008 -0.00008 1.85770 A39 0.96977 0.00000 0.00000 -0.00013 -0.00013 0.96964 A40 2.75939 0.00000 0.00000 -0.00004 -0.00004 2.75935 A41 2.57685 0.00000 0.00000 0.00004 0.00004 2.57689 A42 2.09324 0.00001 0.00000 -0.00024 -0.00024 2.09301 A43 2.09382 0.00000 0.00000 0.00007 0.00007 2.09390 A44 1.36739 0.00000 0.00000 0.00046 0.00046 1.36785 A45 2.15847 -0.00001 0.00000 0.00083 0.00083 2.15929 A46 2.02902 0.00000 0.00000 0.00003 0.00003 2.02905 A47 2.19697 -0.00002 0.00000 0.00035 0.00035 2.19732 A48 1.49555 -0.00001 0.00000 -0.00042 -0.00042 1.49513 A49 1.42466 -0.00001 0.00000 -0.00043 -0.00043 1.42424 A50 0.87475 -0.00001 0.00000 0.00042 0.00042 0.87517 A51 2.06896 0.00000 0.00000 -0.00042 -0.00042 2.06854 A52 1.84602 -0.00001 0.00000 -0.00003 -0.00003 1.84599 A53 1.90266 0.00000 0.00000 0.00005 0.00005 1.90270 A54 2.35207 0.00000 0.00000 -0.00001 -0.00001 2.35205 A55 2.02843 0.00000 0.00000 -0.00003 -0.00003 2.02839 A56 0.95457 -0.00001 0.00000 0.00013 0.00013 0.95470 A57 0.84546 -0.00001 0.00000 0.00027 0.00027 0.84573 A58 1.34964 -0.00001 0.00000 0.00027 0.00027 1.34991 A59 1.42524 -0.00001 0.00000 -0.00102 -0.00102 1.42422 A60 1.56869 0.00002 0.00000 -0.00002 -0.00002 1.56867 A61 2.07937 -0.00001 0.00000 0.00147 0.00147 2.08084 A62 0.88493 0.00000 0.00000 0.00034 0.00034 0.88527 A63 1.87750 0.00001 0.00000 0.00006 0.00006 1.87756 A64 0.86026 -0.00001 0.00000 0.00041 0.00041 0.86067 A65 2.31945 -0.00002 0.00000 -0.00083 -0.00083 2.31862 A66 1.59183 0.00000 0.00000 -0.00001 -0.00001 1.59183 A67 0.98226 -0.00001 0.00000 0.00039 0.00039 0.98265 A68 1.56924 -0.00001 0.00000 -0.00090 -0.00090 1.56834 A69 2.31747 0.00000 0.00000 0.00037 0.00037 2.31783 A70 1.28858 0.00000 0.00000 0.00119 0.00119 1.28977 A71 2.54978 -0.00001 0.00000 -0.00046 -0.00046 2.54933 A72 1.73334 0.00000 0.00000 0.00001 0.00001 1.73335 A73 0.91580 0.00000 0.00000 0.00102 0.00102 0.91682 A74 1.86758 0.00001 0.00000 -0.00007 -0.00007 1.86751 A75 2.10317 0.00000 0.00000 0.00010 0.00010 2.10327 A76 2.20209 0.00000 0.00000 -0.00039 -0.00039 2.20170 A77 0.95467 -0.00001 0.00000 0.00008 0.00008 0.95474 A78 1.34979 -0.00001 0.00000 0.00020 0.00020 1.34998 A79 0.84560 -0.00001 0.00000 0.00019 0.00019 0.84579 A80 1.56888 0.00002 0.00000 -0.00011 -0.00011 1.56877 A81 1.42527 -0.00001 0.00000 -0.00104 -0.00104 1.42423 A82 2.07957 -0.00002 0.00000 0.00135 0.00135 2.08092 A83 0.86037 -0.00001 0.00000 0.00033 0.00033 0.86071 A84 1.59182 0.00000 0.00000 -0.00007 -0.00007 1.59175 A85 2.31965 -0.00002 0.00000 -0.00090 -0.00090 2.31875 A86 0.88502 0.00000 0.00000 0.00030 0.00030 0.88532 A87 1.87765 0.00001 0.00000 -0.00005 -0.00005 1.87760 A88 0.98241 -0.00001 0.00000 0.00032 0.00032 0.98273 A89 1.73316 0.00000 0.00000 0.00000 0.00000 1.73316 A90 2.55013 -0.00001 0.00000 -0.00055 -0.00055 2.54959 A91 0.91605 0.00000 0.00000 0.00094 0.00094 0.91700 A92 2.31771 0.00000 0.00000 0.00020 0.00020 2.31791 A93 1.56943 -0.00001 0.00000 -0.00092 -0.00092 1.56851 A94 1.28858 0.00000 0.00000 0.00115 0.00115 1.28973 A95 1.86753 0.00001 0.00000 -0.00005 -0.00005 1.86748 A96 2.20199 0.00000 0.00000 -0.00033 -0.00033 2.20166 A97 2.10309 0.00000 0.00000 0.00014 0.00014 2.10323 A98 2.06900 0.00001 0.00000 -0.00042 -0.00042 2.06858 A99 1.84613 -0.00002 0.00000 -0.00008 -0.00008 1.84605 A100 1.90266 0.00000 0.00000 0.00005 0.00005 1.90270 A101 2.35203 0.00000 0.00000 0.00001 0.00001 2.35203 A102 2.02846 0.00000 0.00000 -0.00005 -0.00005 2.02841 A103 1.88432 -0.00001 0.00000 0.00002 0.00002 1.88434 D1 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D2 2.97310 0.00000 0.00000 -0.00043 -0.00043 2.97267 D3 0.81079 0.00001 0.00000 -0.00104 -0.00104 0.80974 D4 -2.97325 0.00001 0.00000 0.00049 0.00049 -2.97276 D5 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D6 -2.16239 0.00001 0.00000 -0.00058 -0.00058 -2.16297 D7 -0.81086 -0.00001 0.00000 0.00104 0.00104 -0.80982 D8 2.16232 -0.00001 0.00000 0.00058 0.00058 2.16290 D9 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D10 0.58684 -0.00002 0.00000 0.00103 0.00103 0.58788 D11 -2.95431 0.00002 0.00000 0.00064 0.00064 -2.95367 D12 -1.59256 0.00001 0.00000 0.00040 0.00040 -1.59216 D13 -1.20034 0.00000 0.00000 0.00069 0.00069 -1.19965 D14 -2.72387 -0.00002 0.00000 0.00057 0.00057 -2.72331 D15 0.01816 0.00001 0.00000 0.00018 0.00018 0.01834 D16 1.37991 0.00001 0.00000 -0.00006 -0.00006 1.37984 D17 1.77213 -0.00001 0.00000 0.00022 0.00022 1.77235 D18 1.59791 -0.00001 0.00000 0.00004 0.00004 1.59796 D19 1.73768 0.00000 0.00000 0.00008 0.00008 1.73776 D20 2.71289 -0.00001 0.00000 0.00039 0.00039 2.71328 D21 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D22 -1.87109 0.00000 0.00000 0.00004 0.00004 -1.87105 D23 2.31125 0.00000 0.00000 0.00025 0.00025 2.31150 D24 -2.49964 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D134 1.26678 0.00000 0.00000 0.00086 0.00086 1.26764 D135 0.79716 0.00001 0.00000 0.00026 0.00026 0.79743 D136 0.72564 0.00001 0.00000 0.00140 0.00140 0.72704 D137 -3.12605 0.00000 0.00000 0.00025 0.00025 -3.12580 D138 -0.44354 0.00002 0.00000 -0.00056 -0.00056 -0.44410 D139 -0.92822 -0.00001 0.00000 -0.00081 -0.00081 -0.92903 D140 -0.00890 0.00001 0.00000 -0.00028 -0.00028 -0.00918 D141 3.12467 0.00000 0.00000 -0.00030 -0.00030 3.12437 D142 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D143 -0.95446 0.00001 0.00000 -0.00010 -0.00010 -0.95456 D144 -0.44601 0.00000 0.00000 0.00010 0.00010 -0.44591 D145 -1.34647 0.00000 0.00000 -0.00021 -0.00021 -1.34668 D146 -0.43780 0.00000 0.00000 0.00015 0.00015 -0.43765 D147 1.41797 -0.00001 0.00000 -0.00115 -0.00115 1.41683 D148 -2.21675 0.00001 0.00000 -0.00158 -0.00158 -2.21833 D149 0.44587 0.00000 0.00000 -0.00012 -0.00012 0.44576 D150 -0.50859 0.00001 0.00000 -0.00019 -0.00019 -0.50878 D151 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00013 D152 -0.90060 0.00000 0.00000 -0.00030 -0.00030 -0.90090 D153 0.00808 0.00000 0.00000 0.00006 0.00006 0.00814 D154 1.86385 -0.00001 0.00000 -0.00123 -0.00123 1.86261 D155 -1.77088 0.00001 0.00000 -0.00166 -0.00166 -1.77254 D156 0.95436 -0.00001 0.00000 0.00010 0.00010 0.95446 D157 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00008 D158 0.50834 -0.00001 0.00000 0.00023 0.00023 0.50857 D159 -0.39211 0.00000 0.00000 -0.00008 -0.00008 -0.39219 D160 0.51656 -0.00001 0.00000 0.00028 0.00028 0.51684 D161 2.37233 -0.00002 0.00000 -0.00102 -0.00102 2.37131 D162 -1.26239 0.00000 0.00000 -0.00145 -0.00145 -1.26384 D163 0.43753 0.00000 0.00000 -0.00016 -0.00016 0.43737 D164 -0.51694 0.00001 0.00000 -0.00023 -0.00023 -0.51717 D165 -0.00849 0.00000 0.00000 -0.00002 -0.00002 -0.00852 D166 -0.90894 0.00001 0.00000 -0.00034 -0.00034 -0.90928 D167 -0.00027 0.00000 0.00000 0.00002 0.00002 -0.00025 D168 1.85550 -0.00001 0.00000 -0.00127 -0.00127 1.85422 D169 -1.77922 0.00001 0.00000 -0.00171 -0.00171 -1.78093 D170 1.34629 0.00000 0.00000 0.00024 0.00024 1.34652 D171 0.39183 0.00000 0.00000 0.00016 0.00016 0.39199 D172 0.90027 0.00000 0.00000 0.00037 0.00037 0.90064 D173 -0.00018 0.00000 0.00000 0.00005 0.00005 -0.00013 D174 0.90849 -0.00001 0.00000 0.00042 0.00042 0.90891 D175 2.76426 -0.00001 0.00000 -0.00088 -0.00088 2.76338 D176 -0.87046 0.00000 0.00000 -0.00131 -0.00131 -0.87177 D177 -1.41788 0.00001 0.00000 0.00104 0.00104 -1.41684 D178 -2.37234 0.00002 0.00000 0.00097 0.00097 -2.37137 D179 -1.86389 0.00001 0.00000 0.00117 0.00117 -1.86272 D180 -2.76435 0.00001 0.00000 0.00086 0.00086 -2.76349 D181 -1.85568 0.00000 0.00000 0.00122 0.00122 -1.85446 D182 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00002 D183 2.64856 0.00002 0.00000 -0.00051 -0.00051 2.64805 D184 2.21636 -0.00001 0.00000 0.00173 0.00173 2.21809 D185 1.26189 0.00000 0.00000 0.00166 0.00166 1.26355 D186 1.77034 -0.00001 0.00000 0.00187 0.00187 1.77221 D187 0.86989 0.00000 0.00000 0.00155 0.00155 0.87144 D188 1.77856 -0.00001 0.00000 0.00191 0.00191 1.78047 D189 -2.64886 -0.00002 0.00000 0.00062 0.00062 -2.64824 D190 -0.00040 0.00000 0.00000 0.00019 0.00019 -0.00021 D191 1.51837 0.00002 0.00000 -0.00052 -0.00052 1.51785 D192 -1.63333 0.00001 0.00000 -0.00058 -0.00058 -1.63391 D193 1.88484 0.00001 0.00000 -0.00082 -0.00082 1.88402 D194 -1.26686 0.00000 0.00000 -0.00088 -0.00088 -1.26774 D195 2.42606 -0.00001 0.00000 -0.00142 -0.00142 2.42464 D196 -0.72564 -0.00001 0.00000 -0.00147 -0.00147 -0.72711 D197 2.35473 0.00000 0.00000 -0.00029 -0.00029 2.35444 D198 -0.79697 -0.00001 0.00000 -0.00034 -0.00034 -0.79731 D199 -0.00557 0.00000 0.00000 -0.00009 -0.00009 -0.00566 D200 3.12591 0.00000 0.00000 -0.00015 -0.00015 3.12576 D201 -2.68762 -0.00001 0.00000 0.00047 0.00047 -2.68715 D202 0.44387 -0.00002 0.00000 0.00041 0.00041 0.44428 D203 0.92800 0.00002 0.00000 0.00089 0.00089 0.92889 D204 0.00896 -0.00001 0.00000 0.00023 0.00023 0.00919 D205 -3.12463 0.00000 0.00000 0.00027 0.00027 -3.12436 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003029 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy= 2.123358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832331 -0.698083 1.439899 2 6 0 0.833837 0.699150 1.438875 3 6 0 1.300739 1.356436 0.302863 4 6 0 2.404669 0.758900 -0.500869 5 6 0 2.402997 -0.764073 -0.499783 6 6 0 1.297763 -1.358043 0.304819 7 1 0 0.328392 -1.252723 2.246007 8 1 0 0.331058 1.256041 2.244155 9 1 0 1.152570 2.443520 0.195600 10 1 0 2.364130 1.141088 -1.555459 11 1 0 2.361586 -1.147670 -1.553827 12 1 0 1.147393 -2.444998 0.199271 13 1 0 3.376284 1.126234 -0.065930 14 1 0 3.373811 -1.132921 -0.064344 15 6 0 -1.465580 1.141346 -0.258996 16 6 0 -0.270311 0.703980 -1.032172 17 6 0 -0.271835 -0.704483 -1.030962 18 6 0 -1.468092 -1.137900 -0.257041 19 8 0 -2.158370 0.002870 0.198301 20 1 0 0.156018 1.347547 -1.805847 21 1 0 0.152950 -1.350272 -1.803644 22 8 0 -1.954120 -2.217072 0.041202 23 8 0 -1.949240 2.222086 0.037417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397234 0.000000 3 C 2.394432 1.393035 0.000000 4 C 2.891648 2.496736 1.490536 0.000000 5 C 2.496740 2.891657 2.521066 1.522975 0.000000 6 C 1.393048 2.394443 2.714482 2.521076 1.490546 7 H 1.100632 2.171807 3.395435 3.987842 3.475935 8 H 2.171798 1.100632 2.172320 3.475942 3.987856 9 H 3.394187 2.165676 1.102366 2.211508 3.512233 10 H 3.834205 3.391628 2.151868 1.122440 2.178440 11 H 3.391628 3.834192 3.292908 2.178437 1.122439 12 H 2.165671 3.394201 3.805936 3.512251 2.211499 13 H 3.473809 2.985109 2.120587 1.126117 2.169972 14 H 2.985121 3.473848 3.260271 2.169972 1.126115 15 C 3.398550 2.892339 2.830984 3.896614 4.319085 16 C 3.048399 2.706518 2.162456 2.727787 3.095996 17 C 2.706359 3.048408 2.915385 3.096154 2.727715 18 C 2.892230 3.398494 3.768505 4.319211 3.896666 19 O 3.313185 3.313176 3.715981 4.677793 4.677777 20 H 3.895750 3.377585 2.399401 2.665691 3.348680 21 H 3.377496 3.895853 3.616775 3.349040 2.665782 22 O 3.468139 4.269724 4.840716 5.305591 4.624752 23 O 4.269834 3.468276 3.373748 4.624629 5.305441 6 7 8 9 10 6 C 0.000000 7 H 2.172322 0.000000 8 H 3.395436 2.508767 0.000000 9 H 3.805903 4.306466 2.506305 0.000000 10 H 3.292936 4.932109 4.310877 2.496080 0.000000 11 H 2.151869 4.310876 4.932093 4.173591 2.288760 12 H 1.102371 2.506274 4.306466 4.888522 4.173672 13 H 3.260267 4.504901 3.824493 2.597796 1.800936 14 H 2.120598 3.824480 4.504959 4.218106 2.900689 15 C 3.768409 3.901916 3.083315 2.959227 4.043203 16 C 2.915191 3.864400 3.376498 2.560862 2.721244 17 C 2.162196 3.376295 3.864393 3.666512 3.260298 18 C 2.830920 3.083146 3.901779 4.460865 4.643878 19 O 3.715951 3.457399 3.457342 4.113284 4.982391 20 H 3.616450 4.817534 4.054816 2.489992 2.231833 21 H 2.399223 4.054624 4.817600 4.403302 3.340327 22 O 3.373746 3.316775 4.705056 5.603256 5.698582 23 O 4.840647 4.705293 3.317031 3.113724 4.723449 11 12 13 14 15 11 H 0.000000 12 H 2.496132 0.000000 13 H 2.900705 4.218055 0.000000 14 H 1.800938 2.597687 2.259157 0.000000 15 C 4.643639 4.460886 4.845735 5.350691 0.000000 16 C 3.260002 3.666387 3.795995 4.194105 1.489214 17 C 2.721159 2.560679 4.194232 3.795872 2.329817 18 C 4.043289 2.959306 5.350776 4.845739 2.279248 19 O 4.982339 4.113409 5.653686 5.653674 1.408974 20 H 3.339784 4.403035 3.666933 4.420379 2.250521 21 H 2.231933 2.489782 4.420702 3.666926 3.348692 22 O 4.723669 3.113891 6.293042 5.438140 3.407017 23 O 5.698293 5.603304 5.438086 6.292957 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408464 0.000000 18 C 2.329813 1.489240 0.000000 19 O 2.360166 2.360180 1.408963 0.000000 20 H 1.092936 2.234800 3.348728 3.343823 0.000000 21 H 2.234786 1.092943 2.250525 3.343797 2.697821 22 O 3.538345 2.503506 1.220567 2.234847 4.535502 23 O 2.503492 3.538351 3.407010 2.234847 2.931647 21 22 23 21 H 0.000000 22 O 2.931645 0.000000 23 O 4.535466 4.439163 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 0.846150 -0.698750 1.436022 2 6 0 0.846194 0.698485 1.436157 3 6 0 1.303499 1.357202 0.297074 4 6 0 2.401722 0.761488 -0.515780 5 6 0 2.401643 -0.761486 -0.515956 6 6 0 1.303364 -1.357281 0.296779 7 1 0 0.349119 -1.254585 2.245587 8 1 0 0.349159 1.254181 2.245816 9 1 0 1.153363 2.444218 0.191885 10 1 0 2.352525 1.144508 -1.569700 11 1 0 2.352376 -1.144252 -1.569964 12 1 0 1.153303 -2.444304 0.191502 13 1 0 3.376330 1.129479 -0.088157 14 1 0 3.376221 -1.129678 -0.088443 15 6 0 -1.466911 1.139681 -0.243283 16 6 0 -0.277280 0.704208 -1.026162 17 6 0 -0.277329 -0.704257 -1.026120 18 6 0 -1.467035 -1.139567 -0.243217 19 8 0 -2.154912 0.000101 0.218472 20 1 0 0.142306 1.348862 -1.802613 21 1 0 0.142063 -1.348959 -1.802646 22 8 0 -1.949588 -2.219495 0.057920 23 8 0 -1.949358 2.219668 0.057814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577897 0.8581036 0.6509592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6226043959 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=899243. SCF Done: E(RAM1) = -0.515047979549E-01 A.U. after 11 cycles Convg = 0.7093D-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 -0.000009956 0.000011239 0.000018838 2 6 -0.000012195 -0.000012177 0.000019023 3 6 0.000002474 0.000010090 -0.000034951 4 6 0.000000498 -0.000002788 -0.000002550 5 6 -0.000002057 0.000002447 -0.000003197 6 6 0.000014177 -0.000014637 -0.000023870 7 1 0.000000401 -0.000000168 0.000000679 8 1 0.000001074 0.000001109 0.000000138 9 1 0.000001777 0.000000354 0.000000665 10 1 -0.000000341 -0.000003806 0.000006199 11 1 -0.000000223 0.000003677 0.000005795 12 1 -0.000000549 0.000001375 -0.000001128 13 1 -0.000000813 -0.000001231 0.000000528 14 1 -0.000000687 0.000001330 0.000000905 15 6 -0.000008084 -0.000007029 0.000003045 16 6 0.000014199 0.000048462 0.000003150 17 6 0.000004280 -0.000046025 -0.000004339 18 6 -0.000003942 0.000008270 0.000001744 19 8 0.000000572 -0.000000161 0.000001547 20 1 -0.000000357 -0.000001770 0.000003905 21 1 -0.000000422 0.000001665 0.000003246 22 8 0.000000068 0.000002081 0.000000233 23 8 0.000000107 -0.000002308 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048462 RMS 0.000011213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021332 RMS 0.000002307 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02355 0.00030 0.00117 0.00247 0.00307 Eigenvalues --- 0.00379 0.00503 0.00531 0.00652 0.00741 Eigenvalues --- 0.00816 0.00876 0.00942 0.00980 0.01143 Eigenvalues --- 0.01227 0.01369 0.01418 0.01437 0.01508 Eigenvalues --- 0.01557 0.01986 0.02041 0.02160 0.02253 Eigenvalues --- 0.02878 0.02964 0.03364 0.03594 0.03759 Eigenvalues --- 0.04469 0.04562 0.05482 0.05666 0.06254 Eigenvalues --- 0.06349 0.07320 0.07795 0.08046 0.12047 Eigenvalues --- 0.14724 0.16630 0.17311 0.22091 0.22189 Eigenvalues --- 0.24577 0.25662 0.25729 0.27341 0.28115 Eigenvalues --- 0.29127 0.32814 0.32859 0.33415 0.33466 Eigenvalues --- 0.35469 0.35927 0.38728 0.39642 0.45517 Eigenvalues --- 0.62231 1.16584 1.17654 Eigenvectors required to have negative eigenvalues: R24 R11 R30 R27 R25 1 0.30671 0.30514 0.21645 0.21459 0.18464 R10 R21 R16 D183 D189 1 0.18192 0.13046 0.12943 0.12601 -0.12532 RFO step: Lambda0=5.001079752D-09 Lambda=-1.23389635D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005011 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 2.64039 0.00000 0.00000 0.00002 0.00002 2.64041 R2 2.63248 0.00002 0.00000 0.00001 0.00001 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 5.11428 0.00001 0.00000 0.00006 0.00006 5.11434 R5 2.63245 0.00002 0.00000 0.00003 0.00003 2.63248 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 5.11458 0.00000 0.00000 -0.00015 -0.00015 5.11443 R8 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81669 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 5.34979 0.00000 0.00000 0.00006 0.00006 5.34985 R11 4.08645 0.00000 0.00000 -0.00005 -0.00005 4.08640 R12 4.53421 -0.00001 0.00000 -0.00015 -0.00015 4.53406 R13 2.87801 0.00001 0.00000 -0.00002 -0.00002 2.87799 R14 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 5.15477 0.00000 0.00000 0.00010 0.00010 5.15487 R17 5.03743 0.00000 0.00000 0.00012 0.00012 5.03755 R18 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670 R19 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R20 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R21 5.15464 0.00000 0.00000 0.00019 0.00019 5.15482 R22 5.03760 0.00000 0.00000 0.00000 0.00000 5.03759 R23 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R24 4.08596 0.00000 0.00000 0.00028 0.00028 4.08624 R25 5.34966 0.00000 0.00000 0.00010 0.00010 5.34977 R26 4.53388 0.00000 0.00000 0.00010 0.00010 4.53397 R27 4.83933 0.00000 0.00000 -0.00003 -0.00003 4.83930 R28 5.14241 0.00000 0.00000 0.00007 0.00007 5.14248 R29 5.14225 0.00000 0.00000 0.00021 0.00021 5.14245 R30 4.83898 0.00000 0.00000 0.00021 0.00021 4.83919 R31 2.81421 0.00000 0.00000 0.00002 0.00002 2.81423 R32 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66256 R33 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R34 2.66161 0.00002 0.00000 0.00004 0.00004 2.66165 R35 2.06535 0.00000 0.00000 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0.00000 0.00000 -0.00014 -0.00014 -2.53998 D100 0.96817 0.00000 0.00000 0.00008 0.00008 0.96825 D101 -0.56226 0.00000 0.00000 0.00005 0.00005 -0.56222 D102 2.96492 0.00000 0.00000 -0.00010 -0.00010 2.96482 D103 1.13837 0.00000 0.00000 -0.00005 -0.00005 1.13832 D104 -2.72220 0.00000 0.00000 0.00004 0.00004 -2.72215 D105 0.80499 0.00000 0.00000 -0.00010 -0.00010 0.80488 D106 -1.02156 0.00000 0.00000 -0.00005 -0.00005 -1.02161 D107 1.54480 0.00000 0.00000 0.00004 0.00004 1.54483 D108 -1.21121 0.00000 0.00000 -0.00011 -0.00011 -1.21132 D109 -3.03775 0.00000 0.00000 -0.00006 -0.00006 -3.03781 D110 -1.55334 0.00000 0.00000 -0.00004 -0.00004 -1.55338 D111 -2.64292 0.00000 0.00000 -0.00004 -0.00004 -2.64296 D112 0.00014 0.00000 0.00000 -0.00011 -0.00011 0.00003 D113 -2.00225 0.00000 0.00000 -0.00010 -0.00010 -2.00235 D114 0.98677 0.00000 0.00000 -0.00014 -0.00014 0.98663 D115 -0.10281 0.00000 0.00000 -0.00014 -0.00014 -0.10295 D116 2.54025 0.00000 0.00000 -0.00021 -0.00021 2.54004 D117 0.53786 0.00000 0.00000 -0.00019 -0.00019 0.53766 D118 0.59159 0.00000 0.00000 -0.00015 -0.00015 0.59145 D119 -1.72149 0.00000 0.00000 -0.00007 -0.00007 -1.72157 D120 -1.47952 0.00000 0.00000 -0.00011 -0.00011 -1.47963 D121 2.49058 0.00000 0.00000 -0.00004 -0.00004 2.49054 D122 2.71757 0.00000 0.00000 -0.00010 -0.00010 2.71747 D123 0.40449 0.00000 0.00000 -0.00003 -0.00003 0.40446 D124 -2.12265 0.00000 0.00000 -0.00006 -0.00006 -2.12271 D125 1.84745 0.00000 0.00000 0.00002 0.00002 1.84746 D126 2.01153 0.00000 0.00000 0.00004 0.00004 2.01157 D127 -1.51776 0.00000 0.00000 0.00000 0.00000 -1.51776 D128 -1.88411 0.00000 0.00000 0.00011 0.00011 -1.88401 D129 -2.35433 0.00000 0.00000 0.00000 0.00000 -2.35433 D130 -2.42472 0.00000 0.00000 0.00016 0.00016 -2.42455 D131 0.00563 0.00000 0.00000 0.00003 0.00003 0.00566 D132 2.68733 0.00000 0.00000 0.00005 0.00005 2.68738 D133 1.63400 0.00000 0.00000 -0.00001 -0.00001 1.63399 D134 1.26764 0.00000 0.00000 0.00010 0.00010 1.26774 D135 0.79743 0.00000 0.00000 -0.00001 -0.00001 0.79742 D136 0.72704 0.00000 0.00000 0.00015 0.00015 0.72720 D137 -3.12580 0.00000 0.00000 0.00002 0.00002 -3.12577 D138 -0.44410 0.00000 0.00000 0.00004 0.00004 -0.44406 D139 -0.92903 0.00000 0.00000 0.00000 0.00000 -0.92903 D140 -0.00918 0.00000 0.00000 -0.00003 -0.00003 -0.00921 D141 3.12437 0.00000 0.00000 -0.00002 -0.00002 3.12434 D142 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D143 -0.95456 0.00000 0.00000 0.00005 0.00005 -0.95451 D144 -0.44591 0.00000 0.00000 0.00004 0.00004 -0.44587 D145 -1.34668 0.00000 0.00000 0.00008 0.00008 -1.34660 D146 -0.43765 0.00000 0.00000 0.00008 0.00008 -0.43756 D147 1.41683 0.00000 0.00000 -0.00003 -0.00003 1.41679 D148 -2.21833 0.00000 0.00000 0.00014 0.00014 -2.21818 D149 0.44576 0.00000 0.00000 0.00008 0.00008 0.44584 D150 -0.50878 0.00000 0.00000 0.00011 0.00011 -0.50867 D151 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00002 D152 -0.90090 0.00000 0.00000 0.00014 0.00014 -0.90075 D153 0.00814 0.00000 0.00000 0.00014 0.00014 0.00828 D154 1.86261 0.00000 0.00000 0.00002 0.00002 1.86264 D155 -1.77254 0.00000 0.00000 0.00020 0.00020 -1.77234 D156 0.95446 0.00000 0.00000 0.00004 0.00004 0.95449 D157 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D158 0.50857 0.00000 0.00000 0.00005 0.00005 0.50863 D159 -0.39219 0.00000 0.00000 0.00009 0.00009 -0.39210 D160 0.51684 0.00000 0.00000 0.00009 0.00009 0.51693 D161 2.37131 0.00000 0.00000 -0.00002 -0.00002 2.37129 D162 -1.26384 0.00000 0.00000 0.00015 0.00015 -1.26369 D163 0.43737 0.00000 0.00000 0.00014 0.00014 0.43751 D164 -0.51717 0.00000 0.00000 0.00017 0.00017 -0.51700 D165 -0.00852 0.00000 0.00000 0.00016 0.00016 -0.00835 D166 -0.90928 0.00000 0.00000 0.00020 0.00020 -0.90908 D167 -0.00025 0.00000 0.00000 0.00020 0.00020 -0.00005 D168 1.85422 0.00000 0.00000 0.00008 0.00008 1.85431 D169 -1.78093 0.00000 0.00000 0.00026 0.00026 -1.78067 D170 1.34652 0.00000 0.00000 0.00004 0.00004 1.34657 D171 0.39199 0.00000 0.00000 0.00007 0.00007 0.39206 D172 0.90064 0.00000 0.00000 0.00006 0.00006 0.90070 D173 -0.00013 0.00000 0.00000 0.00010 0.00010 -0.00003 D174 0.90891 0.00000 0.00000 0.00010 0.00010 0.90901 D175 2.76338 0.00000 0.00000 -0.00002 -0.00002 2.76336 D176 -0.87177 0.00000 0.00000 0.00016 0.00016 -0.87161 D177 -1.41684 0.00000 0.00000 0.00004 0.00004 -1.41680 D178 -2.37137 0.00000 0.00000 0.00007 0.00007 -2.37131 D179 -1.86272 0.00000 0.00000 0.00006 0.00006 -1.86266 D180 -2.76349 0.00000 0.00000 0.00010 0.00010 -2.76339 D181 -1.85446 0.00000 0.00000 0.00010 0.00010 -1.85436 D182 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D183 2.64805 0.00000 0.00000 0.00016 0.00016 2.64821 D184 2.21809 0.00000 0.00000 0.00002 0.00002 2.21811 D185 1.26355 0.00000 0.00000 0.00005 0.00005 1.26360 D186 1.77221 0.00000 0.00000 0.00004 0.00004 1.77225 D187 0.87144 0.00000 0.00000 0.00008 0.00008 0.87152 D188 1.78047 0.00000 0.00000 0.00008 0.00008 1.78055 D189 -2.64824 0.00000 0.00000 -0.00004 -0.00004 -2.64828 D190 -0.00021 0.00000 0.00000 0.00014 0.00014 -0.00007 D191 1.51785 0.00000 0.00000 -0.00006 -0.00006 1.51779 D192 -1.63391 0.00000 0.00000 -0.00005 -0.00005 -1.63396 D193 1.88402 0.00000 0.00000 -0.00002 -0.00002 1.88400 D194 -1.26774 0.00000 0.00000 -0.00001 -0.00001 -1.26775 D195 2.42464 0.00000 0.00000 -0.00009 -0.00009 2.42455 D196 -0.72711 0.00000 0.00000 -0.00009 -0.00009 -0.72720 D197 2.35444 0.00000 0.00000 -0.00007 -0.00007 2.35437 D198 -0.79731 0.00000 0.00000 -0.00006 -0.00006 -0.79738 D199 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D200 3.12576 0.00000 0.00000 0.00000 0.00000 3.12577 D201 -2.68715 0.00000 0.00000 -0.00016 -0.00016 -2.68732 D202 0.44428 0.00000 0.00000 -0.00016 -0.00016 0.44412 D203 0.92889 0.00000 0.00000 0.00011 0.00011 0.92900 D204 0.00919 0.00000 0.00000 0.00002 0.00002 0.00921 D205 -3.12436 0.00000 0.00000 0.00002 0.00002 -3.12434 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-3.668939D-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(1,6) 1.393 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,17) 2.7064 -DE/DX = 0.0 ! ! R5 R(2,3) 1.393 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R7 R(2,16) 2.7065 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,15) 2.831 -DE/DX = 0.0 ! ! R11 R(3,16) 2.1625 -DE/DX = 0.0 ! ! R12 R(3,20) 2.3994 -DE/DX = 0.0 ! ! R13 R(4,5) 1.523 -DE/DX = 0.0 ! ! R14 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R15 R(4,13) 1.1261 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7278 -DE/DX = 0.0 ! ! R17 R(4,20) 2.6657 -DE/DX = 0.0 ! ! R18 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R19 R(5,11) 1.1224 -DE/DX = 0.0 ! ! R20 R(5,14) 1.1261 -DE/DX = 0.0 ! ! R21 R(5,17) 2.7277 -DE/DX = 0.0 ! ! R22 R(5,21) 2.6658 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1024 -DE/DX = 0.0 ! ! R24 R(6,17) 2.1622 -DE/DX = 0.0 ! ! R25 R(6,18) 2.8309 -DE/DX = 0.0 ! ! R26 R(6,21) 2.3992 -DE/DX = 0.0 ! ! R27 R(9,16) 2.5609 -DE/DX = 0.0 ! ! R28 R(10,16) 2.7212 -DE/DX = 0.0 ! ! R29 R(11,17) 2.7212 -DE/DX = 0.0 ! ! R30 R(12,17) 2.5607 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R32 R(15,19) 1.409 -DE/DX = 0.0 ! ! R33 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R34 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R36 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R37 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R38 R(18,19) 1.409 -DE/DX = 0.0 ! ! R39 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2159 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3286 -DE/DX = 0.0 ! ! A3 A(2,1,17) 90.1223 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.7315 -DE/DX = 0.0 ! ! A5 A(7,1,17) 118.7297 -DE/DX = 0.0 ! ! A6 A(1,2,3) 118.216 -DE/DX = 0.0 ! ! A7 A(1,2,8) 120.3277 -DE/DX = 0.0 ! ! A8 A(1,2,16) 90.1154 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.7324 -DE/DX = 0.0 ! ! A10 A(8,2,16) 118.7334 -DE/DX = 0.0 ! ! A11 A(2,3,4) 119.9216 -DE/DX = 0.0 ! ! A12 A(2,3,9) 119.9733 -DE/DX = 0.0 ! ! A13 A(2,3,15) 78.3746 -DE/DX = 0.0 ! ! A14 A(2,3,20) 123.7137 -DE/DX = 0.0 ! ! A15 A(4,3,9) 116.2577 -DE/DX = 0.0 ! ! A16 A(4,3,15) 125.8901 -DE/DX = 0.0 ! ! A17 A(9,3,15) 85.657 -DE/DX = 0.0 ! ! A18 A(9,3,20) 81.6056 -DE/DX = 0.0 ! ! A19 A(15,3,20) 50.1415 -DE/DX = 0.0 ! ! A20 A(3,4,5) 113.5587 -DE/DX = 0.0 ! ! A21 A(3,4,10) 110.0828 -DE/DX = 0.0 ! ! A22 A(3,4,13) 107.4565 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.9456 -DE/DX = 0.0 ! ! A24 A(5,4,13) 109.0787 -DE/DX = 0.0 ! ! A25 A(5,4,16) 88.7926 -DE/DX = 0.0 ! ! A26 A(5,4,20) 102.7235 -DE/DX = 0.0 ! ! A27 A(10,4,13) 106.4378 -DE/DX = 0.0 ! ! A28 A(10,4,20) 55.5553 -DE/DX = 0.0 ! ! A29 A(13,4,16) 158.1087 -DE/DX = 0.0 ! ! A30 A(13,4,20) 147.6572 -DE/DX = 0.0 ! ! A31 A(4,5,6) 113.5588 -DE/DX = 0.0 ! ! A32 A(4,5,11) 109.9453 -DE/DX = 0.0 ! ! A33 A(4,5,14) 109.0788 -DE/DX = 0.0 ! ! A34 A(4,5,17) 88.802 -DE/DX = 0.0 ! ! A35 A(4,5,21) 102.7369 -DE/DX = 0.0 ! ! A36 A(6,5,11) 110.0822 -DE/DX = 0.0 ! ! A37 A(6,5,14) 107.4569 -DE/DX = 0.0 ! ! A38 A(11,5,14) 106.4381 -DE/DX = 0.0 ! ! A39 A(11,5,21) 55.5562 -DE/DX = 0.0 ! ! A40 A(14,5,17) 158.0993 -DE/DX = 0.0 ! ! A41 A(14,5,21) 147.6448 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.9204 -DE/DX = 0.0 ! ! A43 A(1,6,12) 119.9714 -DE/DX = 0.0 ! ! A44 A(1,6,18) 78.3722 -DE/DX = 0.0 ! ! A45 A(1,6,21) 123.7184 -DE/DX = 0.0 ! ! A46 A(5,6,12) 116.2558 -DE/DX = 0.0 ! ! A47 A(5,6,18) 125.897 -DE/DX = 0.0 ! ! A48 A(12,6,18) 85.6644 -DE/DX = 0.0 ! ! A49 A(12,6,21) 81.6027 -DE/DX = 0.0 ! ! A50 A(18,6,21) 50.1437 -DE/DX = 0.0 ! ! A51 A(3,15,19) 118.5185 -DE/DX = 0.0 ! ! A52 A(3,15,23) 105.7676 -DE/DX = 0.0 ! ! A53 A(16,15,19) 109.0168 -DE/DX = 0.0 ! ! A54 A(16,15,23) 134.7626 -DE/DX = 0.0 ! ! A55 A(19,15,23) 116.2184 -DE/DX = 0.0 ! ! A56 A(2,16,4) 54.7002 -DE/DX = 0.0 ! ! A57 A(2,16,9) 48.4567 -DE/DX = 0.0 ! ! A58 A(2,16,10) 77.3443 -DE/DX = 0.0 ! ! A59 A(2,16,15) 81.6016 -DE/DX = 0.0 ! ! A60 A(2,16,17) 89.8781 -DE/DX = 0.0 ! ! A61 A(2,16,20) 119.2234 -DE/DX = 0.0 ! ! A62 A(3,16,10) 50.722 -DE/DX = 0.0 ! ! A63 A(3,16,17) 107.5763 -DE/DX = 0.0 ! ! A64 A(4,16,9) 49.3129 -DE/DX = 0.0 ! ! A65 A(4,16,15) 132.847 -DE/DX = 0.0 ! ! A66 A(4,16,17) 91.2049 -DE/DX = 0.0 ! ! A67 A(9,16,10) 56.3017 -DE/DX = 0.0 ! ! A68 A(9,16,15) 89.8592 -DE/DX = 0.0 ! ! A69 A(9,16,17) 132.8021 -DE/DX = 0.0 ! ! A70 A(9,16,20) 73.8986 -DE/DX = 0.0 ! ! A71 A(10,16,15) 146.0656 -DE/DX = 0.0 ! ! A72 A(10,16,17) 99.3138 -DE/DX = 0.0 ! ! A73 A(10,16,20) 52.5302 -DE/DX = 0.0 ! ! A74 A(15,16,17) 107.0002 -DE/DX = 0.0 ! ! A75 A(15,16,20) 120.5087 -DE/DX = 0.0 ! ! A76 A(17,16,20) 126.148 -DE/DX = 0.0 ! ! A77 A(1,17,5) 54.7028 -DE/DX = 0.0 ! ! A78 A(1,17,11) 77.3484 -DE/DX = 0.0 ! ! A79 A(1,17,12) 48.4599 -DE/DX = 0.0 ! ! A80 A(1,17,16) 89.8841 -DE/DX = 0.0 ! ! A81 A(1,17,18) 81.6024 -DE/DX = 0.0 ! ! A82 A(1,17,21) 119.2278 -DE/DX = 0.0 ! ! A83 A(5,17,12) 49.315 -DE/DX = 0.0 ! ! A84 A(5,17,16) 91.2006 -DE/DX = 0.0 ! ! A85 A(5,17,18) 132.8544 -DE/DX = 0.0 ! ! A86 A(6,17,11) 50.7249 -DE/DX = 0.0 ! ! A87 A(6,17,16) 107.5785 -DE/DX = 0.0 ! ! A88 A(11,17,12) 56.306 -DE/DX = 0.0 ! ! A89 A(11,17,16) 99.3029 -DE/DX = 0.0 ! ! A90 A(11,17,18) 146.0805 -DE/DX = 0.0 ! ! A91 A(11,17,21) 52.54 -DE/DX = 0.0 ! ! A92 A(12,17,16) 132.8062 -DE/DX = 0.0 ! ! A93 A(12,17,18) 89.8691 -DE/DX = 0.0 ! ! A94 A(12,17,21) 73.8962 -DE/DX = 0.0 ! ! A95 A(16,17,18) 106.9985 -DE/DX = 0.0 ! ! A96 A(16,17,21) 126.1459 -DE/DX = 0.0 ! ! A97 A(18,17,21) 120.5064 -DE/DX = 0.0 ! ! A98 A(6,18,19) 118.5209 -DE/DX = 0.0 ! ! A99 A(6,18,22) 105.771 -DE/DX = 0.0 ! ! A100 A(17,18,19) 109.0169 -DE/DX = 0.0 ! ! A101 A(17,18,22) 134.7616 -DE/DX = 0.0 ! ! A102 A(19,18,22) 116.2192 -DE/DX = 0.0 ! ! A103 A(15,19,18) 107.9647 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3215 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 46.3947 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -170.3267 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0024 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -123.9291 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -46.3992 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) 123.9251 -DE/DX = 0.0 ! ! D9 D(17,1,2,16) -0.0017 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.6828 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.2327 -DE/DX = 0.0 ! ! D12 D(2,1,6,18) -91.224 -DE/DX = 0.0 ! ! D13 D(2,1,6,21) -68.735 -DE/DX = 0.0 ! ! D14 D(7,1,6,5) -156.0339 -DE/DX = 0.0 ! ! D15 D(7,1,6,12) 1.0506 -DE/DX = 0.0 ! ! D16 D(7,1,6,18) 79.0593 -DE/DX = 0.0 ! ! D17 D(7,1,6,21) 101.5483 -DE/DX = 0.0 ! ! D18 D(2,1,17,5) 91.5563 -DE/DX = 0.0 ! ! D19 D(2,1,17,11) 99.5662 -DE/DX = 0.0 ! ! D20 D(2,1,17,12) 155.4597 -DE/DX = 0.0 ! ! D21 D(2,1,17,16) 0.0032 -DE/DX = 0.0 ! ! D22 D(2,1,17,18) -107.2032 -DE/DX = 0.0 ! ! D23 D(2,1,17,21) 132.439 -DE/DX = 0.0 ! ! D24 D(7,1,17,5) -143.2026 -DE/DX = 0.0 ! ! D25 D(7,1,17,11) -135.1927 -DE/DX = 0.0 ! ! D26 D(7,1,17,12) -79.2992 -DE/DX = 0.0 ! ! D27 D(7,1,17,16) 125.2443 -DE/DX = 0.0 ! ! D28 D(7,1,17,18) 18.0379 -DE/DX = 0.0 ! ! D29 D(7,1,17,21) -102.3198 -DE/DX = 0.0 ! ! D30 D(1,2,3,4) -33.6794 -DE/DX = 0.0 ! ! D31 D(1,2,3,9) 169.2214 -DE/DX = 0.0 ! ! D32 D(1,2,3,15) 91.2209 -DE/DX = 0.0 ! ! D33 D(1,2,3,20) 68.7216 -DE/DX = 0.0 ! ! D34 D(8,2,3,4) 156.037 -DE/DX = 0.0 ! ! D35 D(8,2,3,9) -1.0621 -DE/DX = 0.0 ! ! D36 D(8,2,3,15) -79.0626 -DE/DX = 0.0 ! ! D37 D(8,2,3,20) -101.5619 -DE/DX = 0.0 ! ! D38 D(1,2,16,4) -91.5595 -DE/DX = 0.0 ! ! D39 D(1,2,16,9) -155.4627 -DE/DX = 0.0 ! ! D40 D(1,2,16,10) -99.5724 -DE/DX = 0.0 ! ! D41 D(1,2,16,15) 107.2122 -DE/DX = 0.0 ! ! D42 D(1,2,16,17) 0.0032 -DE/DX = 0.0 ! ! D43 D(1,2,16,20) -132.4285 -DE/DX = 0.0 ! ! D44 D(8,2,16,4) 143.2036 -DE/DX = 0.0 ! ! D45 D(8,2,16,9) 79.3004 -DE/DX = 0.0 ! ! D46 D(8,2,16,10) 135.1907 -DE/DX = 0.0 ! ! D47 D(8,2,16,15) -18.0246 -DE/DX = 0.0 ! ! D48 D(8,2,16,17) -125.2337 -DE/DX = 0.0 ! ! D49 D(8,2,16,20) 102.3347 -DE/DX = 0.0 ! ! D50 D(2,3,4,5) 32.2157 -DE/DX = 0.0 ! ! D51 D(2,3,4,10) 155.9715 -DE/DX = 0.0 ! ! D52 D(2,3,4,13) -88.5094 -DE/DX = 0.0 ! ! D53 D(9,3,4,5) -169.8629 -DE/DX = 0.0 ! ! D54 D(9,3,4,10) -46.1071 -DE/DX = 0.0 ! ! D55 D(9,3,4,13) 69.4119 -DE/DX = 0.0 ! ! D56 D(15,3,4,5) -65.2233 -DE/DX = 0.0 ! ! D57 D(15,3,4,10) 58.5325 -DE/DX = 0.0 ! ! D58 D(15,3,4,13) 174.0516 -DE/DX = 0.0 ! ! D59 D(2,3,15,19) -33.8783 -DE/DX = 0.0 ! ! D60 D(2,3,15,23) 98.6449 -DE/DX = 0.0 ! ! D61 D(4,3,15,19) 84.7899 -DE/DX = 0.0 ! ! D62 D(4,3,15,23) -142.6869 -DE/DX = 0.0 ! ! D63 D(9,3,15,19) -155.6916 -DE/DX = 0.0 ! ! D64 D(9,3,15,23) -23.1684 -DE/DX = 0.0 ! ! D65 D(20,3,15,19) 121.6231 -DE/DX = 0.0 ! ! D66 D(20,3,15,23) -105.8537 -DE/DX = 0.0 ! ! D67 D(3,4,5,6) -0.0008 -DE/DX = 0.0 ! ! D68 D(3,4,5,11) 123.8288 -DE/DX = 0.0 ! ! D69 D(3,4,5,14) -119.8089 -DE/DX = 0.0 ! ! D70 D(3,4,5,17) 47.2861 -DE/DX = 0.0 ! ! D71 D(3,4,5,21) 66.1619 -DE/DX = 0.0 ! ! D72 D(10,4,5,6) -123.8313 -DE/DX = 0.0 ! ! D73 D(10,4,5,11) -0.0017 -DE/DX = 0.0 ! ! D74 D(10,4,5,14) 116.3606 -DE/DX = 0.0 ! ! D75 D(10,4,5,17) -76.5444 -DE/DX = 0.0 ! ! D76 D(10,4,5,21) -57.6686 -DE/DX = 0.0 ! ! D77 D(13,4,5,6) 119.8067 -DE/DX = 0.0 ! ! D78 D(13,4,5,11) -116.3637 -DE/DX = 0.0 ! ! D79 D(13,4,5,14) -0.0014 -DE/DX = 0.0 ! ! D80 D(13,4,5,17) 167.0936 -DE/DX = 0.0 ! ! D81 D(13,4,5,21) -174.0306 -DE/DX = 0.0 ! ! D82 D(16,4,5,6) -47.291 -DE/DX = 0.0 ! ! D83 D(16,4,5,11) 76.5386 -DE/DX = 0.0 ! ! D84 D(16,4,5,14) -167.0991 -DE/DX = 0.0 ! ! D85 D(16,4,5,17) -0.0041 -DE/DX = 0.0 ! ! D86 D(16,4,5,21) 18.8717 -DE/DX = 0.0 ! ! D87 D(20,4,5,6) -66.1692 -DE/DX = 0.0 ! ! D88 D(20,4,5,11) 57.6604 -DE/DX = 0.0 ! ! D89 D(20,4,5,14) 174.0227 -DE/DX = 0.0 ! ! D90 D(20,4,5,17) -18.8823 -DE/DX = 0.0 ! ! D91 D(20,4,5,21) -0.0065 -DE/DX = 0.0 ! ! D92 D(5,4,16,2) 89.0054 -DE/DX = 0.0 ! ! D93 D(5,4,16,9) 151.4316 -DE/DX = 0.0 ! ! D94 D(5,4,16,15) 114.7402 -DE/DX = 0.0 ! ! D95 D(5,4,16,17) 0.008 -DE/DX = 0.0 ! ! D96 D(13,4,16,2) -56.5244 -DE/DX = 0.0 ! ! D97 D(13,4,16,9) 5.9018 -DE/DX = 0.0 ! ! D98 D(13,4,16,15) -30.7895 -DE/DX = 0.0 ! ! D99 D(13,4,16,17) -145.5217 -DE/DX = 0.0 ! ! D100 D(16,4,20,3) 55.4719 -DE/DX = 0.0 ! ! D101 D(4,5,6,1) -32.2153 -DE/DX = 0.0 ! ! D102 D(4,5,6,12) 169.8774 -DE/DX = 0.0 ! ! D103 D(4,5,6,18) 65.224 -DE/DX = 0.0 ! ! D104 D(11,5,6,1) -155.9704 -DE/DX = 0.0 ! ! D105 D(11,5,6,12) 46.1223 -DE/DX = 0.0 ! ! D106 D(11,5,6,18) -58.5311 -DE/DX = 0.0 ! ! D107 D(14,5,6,1) 88.5103 -DE/DX = 0.0 ! ! D108 D(14,5,6,12) -69.397 -DE/DX = 0.0 ! ! D109 D(14,5,6,18) -174.0504 -DE/DX = 0.0 ! ! D110 D(4,5,17,1) -88.9999 -DE/DX = 0.0 ! ! D111 D(4,5,17,12) -151.4281 -DE/DX = 0.0 ! ! D112 D(4,5,17,16) 0.008 -DE/DX = 0.0 ! ! D113 D(4,5,17,18) -114.7207 -DE/DX = 0.0 ! ! D114 D(14,5,17,1) 56.5376 -DE/DX = 0.0 ! ! D115 D(14,5,17,12) -5.8906 -DE/DX = 0.0 ! ! D116 D(14,5,17,16) 145.5455 -DE/DX = 0.0 ! ! D117 D(14,5,17,18) 30.8168 -DE/DX = 0.0 ! ! D118 D(1,6,18,19) 33.8957 -DE/DX = 0.0 ! ! D119 D(1,6,18,22) -98.6343 -DE/DX = 0.0 ! ! D120 D(5,6,18,19) -84.7703 -DE/DX = 0.0 ! ! D121 D(5,6,18,22) 142.6996 -DE/DX = 0.0 ! ! D122 D(12,6,18,19) 155.7054 -DE/DX = 0.0 ! ! D123 D(12,6,18,22) 23.1754 -DE/DX = 0.0 ! ! D124 D(21,6,18,19) -121.6192 -DE/DX = 0.0 ! ! D125 D(21,6,18,22) 105.8508 -DE/DX = 0.0 ! ! D126 D(17,6,21,5) 115.2521 -DE/DX = 0.0 ! ! D127 D(19,15,16,2) -86.9612 -DE/DX = 0.0 ! ! D128 D(19,15,16,4) -107.9518 -DE/DX = 0.0 ! ! D129 D(19,15,16,9) -134.8931 -DE/DX = 0.0 ! ! D130 D(19,15,16,10) -138.926 -DE/DX = 0.0 ! ! D131 D(19,15,16,17) 0.3227 -DE/DX = 0.0 ! ! D132 D(19,15,16,20) 153.9728 -DE/DX = 0.0 ! ! D133 D(23,15,16,2) 93.6212 -DE/DX = 0.0 ! ! D134 D(23,15,16,4) 72.6306 -DE/DX = 0.0 ! ! D135 D(23,15,16,9) 45.6893 -DE/DX = 0.0 ! ! D136 D(23,15,16,10) 41.6564 -DE/DX = 0.0 ! ! D137 D(23,15,16,17) -179.0949 -DE/DX = 0.0 ! ! D138 D(23,15,16,20) -25.4448 -DE/DX = 0.0 ! ! D139 D(3,15,19,18) -53.2297 -DE/DX = 0.0 ! ! D140 D(16,15,19,18) -0.5259 -DE/DX = 0.0 ! ! D141 D(23,15,19,18) 179.0131 -DE/DX = 0.0 ! ! D142 D(2,16,17,1) -0.0016 -DE/DX = 0.0 ! ! D143 D(2,16,17,5) -54.6925 -DE/DX = 0.0 ! ! D144 D(2,16,17,6) -25.5488 -DE/DX = 0.0 ! ! D145 D(2,16,17,11) -77.1591 -DE/DX = 0.0 ! ! D146 D(2,16,17,12) -25.0754 -DE/DX = 0.0 ! ! D147 D(2,16,17,18) 81.1783 -DE/DX = 0.0 ! ! D148 D(2,16,17,21) -127.1007 -DE/DX = 0.0 ! ! D149 D(3,16,17,1) 25.5399 -DE/DX = 0.0 ! ! D150 D(3,16,17,5) -29.1509 -DE/DX = 0.0 ! ! D151 D(3,16,17,6) -0.0073 -DE/DX = 0.0 ! ! D152 D(3,16,17,11) -51.6175 -DE/DX = 0.0 ! ! D153 D(3,16,17,12) 0.4662 -DE/DX = 0.0 ! ! D154 D(3,16,17,18) 106.7198 -DE/DX = 0.0 ! ! D155 D(3,16,17,21) -101.5592 -DE/DX = 0.0 ! ! D156 D(4,16,17,1) 54.6864 -DE/DX = 0.0 ! ! D157 D(4,16,17,5) -0.0045 -DE/DX = 0.0 ! ! D158 D(4,16,17,6) 29.1392 -DE/DX = 0.0 ! ! D159 D(4,16,17,11) -22.471 -DE/DX = 0.0 ! ! D160 D(4,16,17,12) 29.6127 -DE/DX = 0.0 ! ! D161 D(4,16,17,18) 135.8663 -DE/DX = 0.0 ! ! D162 D(4,16,17,21) -72.4127 -DE/DX = 0.0 ! ! D163 D(9,16,17,1) 25.0593 -DE/DX = 0.0 ! ! D164 D(9,16,17,5) -29.6316 -DE/DX = 0.0 ! ! D165 D(9,16,17,6) -0.4879 -DE/DX = 0.0 ! ! D166 D(9,16,17,11) -52.0981 -DE/DX = 0.0 ! ! D167 D(9,16,17,12) -0.0144 -DE/DX = 0.0 ! ! D168 D(9,16,17,18) 106.2392 -DE/DX = 0.0 ! ! D169 D(9,16,17,21) -102.0398 -DE/DX = 0.0 ! ! D170 D(10,16,17,1) 77.1502 -DE/DX = 0.0 ! ! D171 D(10,16,17,5) 22.4593 -DE/DX = 0.0 ! ! D172 D(10,16,17,6) 51.603 -DE/DX = 0.0 ! ! D173 D(10,16,17,11) -0.0073 -DE/DX = 0.0 ! ! D174 D(10,16,17,12) 52.0764 -DE/DX = 0.0 ! ! D175 D(10,16,17,18) 158.3301 -DE/DX = 0.0 ! ! D176 D(10,16,17,21) -49.9489 -DE/DX = 0.0 ! ! D177 D(15,16,17,1) -81.1788 -DE/DX = 0.0 ! ! D178 D(15,16,17,5) -135.8697 -DE/DX = 0.0 ! ! D179 D(15,16,17,6) -106.726 -DE/DX = 0.0 ! ! D180 D(15,16,17,11) -158.3363 -DE/DX = 0.0 ! ! D181 D(15,16,17,12) -106.2526 -DE/DX = 0.0 ! ! D182 D(15,16,17,18) 0.0011 -DE/DX = 0.0 ! ! D183 D(15,16,17,21) 151.7221 -DE/DX = 0.0 ! ! D184 D(20,16,17,1) 127.0871 -DE/DX = 0.0 ! ! D185 D(20,16,17,5) 72.3962 -DE/DX = 0.0 ! ! D186 D(20,16,17,6) 101.5399 -DE/DX = 0.0 ! ! D187 D(20,16,17,11) 49.9297 -DE/DX = 0.0 ! ! D188 D(20,16,17,12) 102.0134 -DE/DX = 0.0 ! ! D189 D(20,16,17,18) -151.733 -DE/DX = 0.0 ! ! D190 D(20,16,17,21) -0.012 -DE/DX = 0.0 ! ! D191 D(1,17,18,19) 86.9663 -DE/DX = 0.0 ! ! D192 D(1,17,18,22) -93.6161 -DE/DX = 0.0 ! ! D193 D(5,17,18,19) 107.9464 -DE/DX = 0.0 ! ! D194 D(5,17,18,22) -72.636 -DE/DX = 0.0 ! ! D195 D(11,17,18,19) 138.9217 -DE/DX = 0.0 ! ! D196 D(11,17,18,22) -41.6606 -DE/DX = 0.0 ! ! D197 D(12,17,18,19) 134.8996 -DE/DX = 0.0 ! ! D198 D(12,17,18,22) -45.6828 -DE/DX = 0.0 ! ! D199 D(16,17,18,19) -0.3245 -DE/DX = 0.0 ! ! D200 D(16,17,18,22) 179.0931 -DE/DX = 0.0 ! ! D201 D(21,17,18,19) -153.9625 -DE/DX = 0.0 ! ! D202 D(21,17,18,22) 25.4552 -DE/DX = 0.0 ! ! D203 D(6,18,19,15) 53.2215 -DE/DX = 0.0 ! ! D204 D(17,18,19,15) 0.5266 -DE/DX = 0.0 ! ! D205 D(22,18,19,15) -179.0125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832331 -0.698083 1.439899 2 6 0 0.833837 0.699150 1.438875 3 6 0 1.300739 1.356436 0.302863 4 6 0 2.404669 0.758900 -0.500869 5 6 0 2.402997 -0.764073 -0.499783 6 6 0 1.297763 -1.358043 0.304819 7 1 0 0.328392 -1.252723 2.246007 8 1 0 0.331058 1.256041 2.244155 9 1 0 1.152570 2.443520 0.195600 10 1 0 2.364130 1.141088 -1.555459 11 1 0 2.361586 -1.147670 -1.553827 12 1 0 1.147393 -2.444998 0.199271 13 1 0 3.376284 1.126234 -0.065930 14 1 0 3.373811 -1.132921 -0.064344 15 6 0 -1.465580 1.141346 -0.258996 16 6 0 -0.270311 0.703980 -1.032172 17 6 0 -0.271835 -0.704483 -1.030962 18 6 0 -1.468092 -1.137900 -0.257041 19 8 0 -2.158370 0.002870 0.198301 20 1 0 0.156018 1.347547 -1.805847 21 1 0 0.152950 -1.350272 -1.803644 22 8 0 -1.954120 -2.217072 0.041202 23 8 0 -1.949240 2.222086 0.037417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397234 0.000000 3 C 2.394432 1.393035 0.000000 4 C 2.891648 2.496736 1.490536 0.000000 5 C 2.496740 2.891657 2.521066 1.522975 0.000000 6 C 1.393048 2.394443 2.714482 2.521076 1.490546 7 H 1.100632 2.171807 3.395435 3.987842 3.475935 8 H 2.171798 1.100632 2.172320 3.475942 3.987856 9 H 3.394187 2.165676 1.102366 2.211508 3.512233 10 H 3.834205 3.391628 2.151868 1.122440 2.178440 11 H 3.391628 3.834192 3.292908 2.178437 1.122439 12 H 2.165671 3.394201 3.805936 3.512251 2.211499 13 H 3.473809 2.985109 2.120587 1.126117 2.169972 14 H 2.985121 3.473848 3.260271 2.169972 1.126115 15 C 3.398550 2.892339 2.830984 3.896614 4.319085 16 C 3.048399 2.706518 2.162456 2.727787 3.095996 17 C 2.706359 3.048408 2.915385 3.096154 2.727715 18 C 2.892230 3.398494 3.768505 4.319211 3.896666 19 O 3.313185 3.313176 3.715981 4.677793 4.677777 20 H 3.895750 3.377585 2.399401 2.665691 3.348680 21 H 3.377496 3.895853 3.616775 3.349040 2.665782 22 O 3.468139 4.269724 4.840716 5.305591 4.624752 23 O 4.269834 3.468276 3.373748 4.624629 5.305441 6 7 8 9 10 6 C 0.000000 7 H 2.172322 0.000000 8 H 3.395436 2.508767 0.000000 9 H 3.805903 4.306466 2.506305 0.000000 10 H 3.292936 4.932109 4.310877 2.496080 0.000000 11 H 2.151869 4.310876 4.932093 4.173591 2.288760 12 H 1.102371 2.506274 4.306466 4.888522 4.173672 13 H 3.260267 4.504901 3.824493 2.597796 1.800936 14 H 2.120598 3.824480 4.504959 4.218106 2.900689 15 C 3.768409 3.901916 3.083315 2.959227 4.043203 16 C 2.915191 3.864400 3.376498 2.560862 2.721244 17 C 2.162196 3.376295 3.864393 3.666512 3.260298 18 C 2.830920 3.083146 3.901779 4.460865 4.643878 19 O 3.715951 3.457399 3.457342 4.113284 4.982391 20 H 3.616450 4.817534 4.054816 2.489992 2.231833 21 H 2.399223 4.054624 4.817600 4.403302 3.340327 22 O 3.373746 3.316775 4.705056 5.603256 5.698582 23 O 4.840647 4.705293 3.317031 3.113724 4.723449 11 12 13 14 15 11 H 0.000000 12 H 2.496132 0.000000 13 H 2.900705 4.218055 0.000000 14 H 1.800938 2.597687 2.259157 0.000000 15 C 4.643639 4.460886 4.845735 5.350691 0.000000 16 C 3.260002 3.666387 3.795995 4.194105 1.489214 17 C 2.721159 2.560679 4.194232 3.795872 2.329817 18 C 4.043289 2.959306 5.350776 4.845739 2.279248 19 O 4.982339 4.113409 5.653686 5.653674 1.408974 20 H 3.339784 4.403035 3.666933 4.420379 2.250521 21 H 2.231933 2.489782 4.420702 3.666926 3.348692 22 O 4.723669 3.113891 6.293042 5.438140 3.407017 23 O 5.698293 5.603304 5.438086 6.292957 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408464 0.000000 18 C 2.329813 1.489240 0.000000 19 O 2.360166 2.360180 1.408963 0.000000 20 H 1.092936 2.234800 3.348728 3.343823 0.000000 21 H 2.234786 1.092943 2.250525 3.343797 2.697821 22 O 3.538345 2.503506 1.220567 2.234847 4.535502 23 O 2.503492 3.538351 3.407010 2.234847 2.931647 21 22 23 21 H 0.000000 22 O 2.931645 0.000000 23 O 4.535466 4.439163 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 0.846150 -0.698750 1.436022 2 6 0 0.846194 0.698485 1.436157 3 6 0 1.303499 1.357202 0.297074 4 6 0 2.401722 0.761488 -0.515780 5 6 0 2.401643 -0.761486 -0.515956 6 6 0 1.303364 -1.357281 0.296779 7 1 0 0.349119 -1.254585 2.245587 8 1 0 0.349159 1.254181 2.245816 9 1 0 1.153363 2.444218 0.191885 10 1 0 2.352525 1.144508 -1.569700 11 1 0 2.352376 -1.144252 -1.569964 12 1 0 1.153303 -2.444304 0.191502 13 1 0 3.376330 1.129479 -0.088157 14 1 0 3.376221 -1.129678 -0.088443 15 6 0 -1.466911 1.139681 -0.243283 16 6 0 -0.277280 0.704208 -1.026162 17 6 0 -0.277329 -0.704257 -1.026120 18 6 0 -1.467035 -1.139567 -0.243217 19 8 0 -2.154912 0.000101 0.218472 20 1 0 0.142306 1.348862 -1.802613 21 1 0 0.142063 -1.348959 -1.802646 22 8 0 -1.949588 -2.219495 0.057920 23 8 0 -1.949358 2.219668 0.057814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577897 0.8581036 0.6509592 ********************************************************************** 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 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -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 -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34506 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 0.17501 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 4.150336 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083395 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083427 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.847287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861274 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909899 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861282 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900625 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678876 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206948 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206841 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678889 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258674 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826735 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826739 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265267 Mulliken atomic charges: 1 1 C -0.150336 2 C -0.150367 3 C -0.083395 4 C -0.140040 5 C -0.140038 6 C -0.083427 7 H 0.152713 8 H 0.152714 9 H 0.138726 10 H 0.090105 11 H 0.090101 12 H 0.138718 13 H 0.099377 14 H 0.099375 15 C 0.321124 16 C -0.206948 17 C -0.206841 18 C 0.321111 19 O -0.258674 20 H 0.173265 21 H 0.173261 22 O -0.265260 23 O -0.265267 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002378 2 C 0.002347 3 C 0.055331 4 C 0.049442 5 C 0.049439 6 C 0.055291 15 C 0.321124 16 C -0.033683 17 C -0.033581 18 C 0.321111 19 O -0.258674 22 O -0.265260 23 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= 5.8571 Y= -0.0005 Z= -1.9277 Tot= 6.1662 N-N= 4.686226043959D+02 E-N=-8.394485715875D+02 KE=-4.711708349840D+01 1|1|UNPC-CHWS-LAP66|FTS|RAM1|ZDO|C10H10O3|LL4310|01-Dec-2012|0||# opt= (calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0 ,1|C,0.8323310641,-0.698083219,1.4398989958|C,0.8338367052,0.699149761 ,1.4388750585|C,1.3007389898,1.3564364324,0.3028634277|C,2.4046693562, 0.7589001299,-0.5008688999|C,2.4029970662,-0.7640733305,-0.4997829295| C,1.2977629751,-1.3580434877,0.3048186321|H,0.3283922493,-1.252723169, 2.2460069608|H,0.3310576411,1.2560413761,2.2441553204|H,1.1525695688,2 .443519892,0.1955997536|H,2.364129612,1.1410879938,-1.555458973|H,2.36 15857116,-1.1476703178,-1.5538268312|H,1.1473928352,-2.4449980726,0.19 92712283|H,3.3762836002,1.1262342966,-0.0659304601|H,3.3738108194,-1.1 329212121,-0.0643439652|C,-1.4655802726,1.1413464093,-0.2589962068|C,- 0.2703111421,0.7039795959,-1.0321718935|C,-0.2718353748,-0.704483196,- 1.0309623188|C,-1.4680923178,-1.1378998218,-0.2570412725|O,-2.15837042 32,0.0028702627,0.1983006273|H,0.1560176891,1.3475470325,-1.8058468623 |H,0.1529503038,-1.3502717504,-1.8036444596|O,-1.9541195247,-2.2170721 031,0.0412020512|O,-1.9492401321,2.2220864977,0.0374170165||Version=EM 64W-G09RevC.01|State=1-A|HF=-0.0515048|RMSD=7.093e-009|RMSF=1.121e-005 |Dipole=2.3102213,-0.0032137,-0.7403597|PG=C01 [X(C10H10O3)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 37 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 14:26:20 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\endo_optfreq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8323310641,-0.698083219,1.4398989958 C,0,0.8338367052,0.699149761,1.4388750585 C,0,1.3007389898,1.3564364324,0.3028634277 C,0,2.4046693562,0.7589001299,-0.5008688999 C,0,2.4029970662,-0.7640733305,-0.4997829295 C,0,1.2977629751,-1.3580434877,0.3048186321 H,0,0.3283922493,-1.252723169,2.2460069608 H,0,0.3310576411,1.2560413761,2.2441553204 H,0,1.1525695688,2.443519892,0.1955997536 H,0,2.364129612,1.1410879938,-1.555458973 H,0,2.3615857116,-1.1476703178,-1.5538268312 H,0,1.1473928352,-2.4449980726,0.1992712283 H,0,3.3762836002,1.1262342966,-0.0659304601 H,0,3.3738108194,-1.1329212121,-0.0643439652 C,0,-1.4655802726,1.1413464093,-0.2589962068 C,0,-0.2703111421,0.7039795959,-1.0321718935 C,0,-0.2718353748,-0.704483196,-1.0309623188 C,0,-1.4680923178,-1.1378998218,-0.2570412725 O,0,-2.1583704232,0.0028702627,0.1983006273 H,0,0.1560176891,1.3475470325,-1.8058468623 H,0,0.1529503038,-1.3502717504,-1.8036444596 O,0,-1.9541195247,-2.2170721031,0.0412020512 O,0,-1.9492401321,2.2220864977,0.0374170165 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.7064 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.7065 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.831 calculate D2E/DX2 analytically ! ! R11 R(3,16) 2.1625 calculate D2E/DX2 analytically ! ! R12 R(3,20) 2.3994 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.1224 calculate D2E/DX2 analytically ! ! R15 R(4,13) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.7278 calculate D2E/DX2 analytically ! ! R17 R(4,20) 2.6657 calculate D2E/DX2 analytically ! ! R18 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R19 R(5,11) 1.1224 calculate D2E/DX2 analytically ! ! R20 R(5,14) 1.1261 calculate D2E/DX2 analytically ! ! R21 R(5,17) 2.7277 calculate D2E/DX2 analytically ! ! R22 R(5,21) 2.6658 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1024 calculate D2E/DX2 analytically ! ! R24 R(6,17) 2.1622 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.8309 calculate D2E/DX2 analytically ! ! R26 R(6,21) 2.3992 calculate D2E/DX2 analytically ! ! R27 R(9,16) 2.5609 calculate D2E/DX2 analytically ! ! R28 R(10,16) 2.7212 calculate D2E/DX2 analytically ! ! R29 R(11,17) 2.7212 calculate D2E/DX2 analytically ! ! R30 R(12,17) 2.5607 calculate D2E/DX2 analytically ! ! R31 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R32 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R33 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R34 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R36 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R37 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R38 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R39 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2159 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.3286 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 90.1223 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 120.7315 calculate D2E/DX2 analytically ! ! A5 A(7,1,17) 118.7297 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 118.216 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 120.3277 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 90.1154 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 120.7324 calculate D2E/DX2 analytically ! ! A10 A(8,2,16) 118.7334 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 119.9216 calculate D2E/DX2 analytically ! ! A12 A(2,3,9) 119.9733 calculate D2E/DX2 analytically ! ! A13 A(2,3,15) 78.3746 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 123.7137 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 116.2577 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 125.8901 calculate D2E/DX2 analytically ! ! A17 A(9,3,15) 85.657 calculate D2E/DX2 analytically ! ! A18 A(9,3,20) 81.6056 calculate D2E/DX2 analytically ! ! A19 A(15,3,20) 50.1415 calculate D2E/DX2 analytically ! ! A20 A(3,4,5) 113.5587 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 110.0828 calculate D2E/DX2 analytically ! ! A22 A(3,4,13) 107.4565 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.9456 calculate D2E/DX2 analytically ! ! A24 A(5,4,13) 109.0787 calculate D2E/DX2 analytically ! ! A25 A(5,4,16) 88.7926 calculate D2E/DX2 analytically ! ! A26 A(5,4,20) 102.7235 calculate D2E/DX2 analytically ! ! A27 A(10,4,13) 106.4378 calculate D2E/DX2 analytically ! ! A28 A(10,4,20) 55.5553 calculate D2E/DX2 analytically ! ! A29 A(13,4,16) 158.1087 calculate D2E/DX2 analytically ! ! A30 A(13,4,20) 147.6572 calculate D2E/DX2 analytically ! ! A31 A(4,5,6) 113.5588 calculate D2E/DX2 analytically ! ! A32 A(4,5,11) 109.9453 calculate D2E/DX2 analytically ! ! A33 A(4,5,14) 109.0788 calculate D2E/DX2 analytically ! ! A34 A(4,5,17) 88.802 calculate D2E/DX2 analytically ! ! A35 A(4,5,21) 102.7369 calculate D2E/DX2 analytically ! ! A36 A(6,5,11) 110.0822 calculate D2E/DX2 analytically ! ! A37 A(6,5,14) 107.4569 calculate D2E/DX2 analytically ! ! A38 A(11,5,14) 106.4381 calculate D2E/DX2 analytically ! ! A39 A(11,5,21) 55.5562 calculate D2E/DX2 analytically ! ! A40 A(14,5,17) 158.0993 calculate D2E/DX2 analytically ! ! A41 A(14,5,21) 147.6448 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 119.9204 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 119.9714 calculate D2E/DX2 analytically ! ! A44 A(1,6,18) 78.3722 calculate D2E/DX2 analytically ! ! A45 A(1,6,21) 123.7184 calculate D2E/DX2 analytically ! ! A46 A(5,6,12) 116.2558 calculate D2E/DX2 analytically ! ! A47 A(5,6,18) 125.897 calculate D2E/DX2 analytically ! ! A48 A(12,6,18) 85.6644 calculate D2E/DX2 analytically ! ! A49 A(12,6,21) 81.6027 calculate D2E/DX2 analytically ! ! A50 A(18,6,21) 50.1437 calculate D2E/DX2 analytically ! ! A51 A(3,15,19) 118.5185 calculate D2E/DX2 analytically ! ! A52 A(3,15,23) 105.7676 calculate D2E/DX2 analytically ! ! A53 A(16,15,19) 109.0168 calculate D2E/DX2 analytically ! ! A54 A(16,15,23) 134.7626 calculate D2E/DX2 analytically ! ! A55 A(19,15,23) 116.2184 calculate D2E/DX2 analytically ! ! A56 A(2,16,4) 54.7002 calculate D2E/DX2 analytically ! ! A57 A(2,16,9) 48.4567 calculate D2E/DX2 analytically ! ! A58 A(2,16,10) 77.3443 calculate D2E/DX2 analytically ! ! A59 A(2,16,15) 81.6016 calculate D2E/DX2 analytically ! ! A60 A(2,16,17) 89.8781 calculate D2E/DX2 analytically ! ! A61 A(2,16,20) 119.2234 calculate D2E/DX2 analytically ! ! A62 A(3,16,10) 50.722 calculate D2E/DX2 analytically ! ! A63 A(3,16,17) 107.5763 calculate D2E/DX2 analytically ! ! A64 A(4,16,9) 49.3129 calculate D2E/DX2 analytically ! ! A65 A(4,16,15) 132.847 calculate D2E/DX2 analytically ! ! A66 A(4,16,17) 91.2049 calculate D2E/DX2 analytically ! ! A67 A(9,16,10) 56.3017 calculate D2E/DX2 analytically ! ! A68 A(9,16,15) 89.8592 calculate D2E/DX2 analytically ! ! A69 A(9,16,17) 132.8021 calculate D2E/DX2 analytically ! ! A70 A(9,16,20) 73.8986 calculate D2E/DX2 analytically ! ! A71 A(10,16,15) 146.0656 calculate D2E/DX2 analytically ! ! A72 A(10,16,17) 99.3138 calculate D2E/DX2 analytically ! ! A73 A(10,16,20) 52.5302 calculate D2E/DX2 analytically ! ! A74 A(15,16,17) 107.0002 calculate D2E/DX2 analytically ! ! A75 A(15,16,20) 120.5087 calculate D2E/DX2 analytically ! ! A76 A(17,16,20) 126.148 calculate D2E/DX2 analytically ! ! A77 A(1,17,5) 54.7028 calculate D2E/DX2 analytically ! ! A78 A(1,17,11) 77.3484 calculate D2E/DX2 analytically ! ! A79 A(1,17,12) 48.4599 calculate D2E/DX2 analytically ! ! A80 A(1,17,16) 89.8841 calculate D2E/DX2 analytically ! ! A81 A(1,17,18) 81.6024 calculate D2E/DX2 analytically ! ! A82 A(1,17,21) 119.2278 calculate D2E/DX2 analytically ! ! A83 A(5,17,12) 49.315 calculate D2E/DX2 analytically ! ! A84 A(5,17,16) 91.2006 calculate D2E/DX2 analytically ! ! A85 A(5,17,18) 132.8544 calculate D2E/DX2 analytically ! ! A86 A(6,17,11) 50.7249 calculate D2E/DX2 analytically ! ! A87 A(6,17,16) 107.5785 calculate D2E/DX2 analytically ! ! A88 A(11,17,12) 56.306 calculate D2E/DX2 analytically ! ! A89 A(11,17,16) 99.3029 calculate D2E/DX2 analytically ! ! A90 A(11,17,18) 146.0805 calculate D2E/DX2 analytically ! ! A91 A(11,17,21) 52.54 calculate D2E/DX2 analytically ! ! A92 A(12,17,16) 132.8062 calculate D2E/DX2 analytically ! ! A93 A(12,17,18) 89.8691 calculate D2E/DX2 analytically ! ! A94 A(12,17,21) 73.8962 calculate D2E/DX2 analytically ! ! A95 A(16,17,18) 106.9985 calculate D2E/DX2 analytically ! ! A96 A(16,17,21) 126.1459 calculate D2E/DX2 analytically ! ! A97 A(18,17,21) 120.5064 calculate D2E/DX2 analytically ! ! A98 A(6,18,19) 118.5209 calculate D2E/DX2 analytically ! ! A99 A(6,18,22) 105.771 calculate D2E/DX2 analytically ! ! A100 A(17,18,19) 109.0169 calculate D2E/DX2 analytically ! ! A101 A(17,18,22) 134.7616 calculate D2E/DX2 analytically ! ! A102 A(19,18,22) 116.2192 calculate D2E/DX2 analytically ! ! A103 A(15,19,18) 107.9647 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0028 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.3215 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 46.3947 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -170.3267 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.0024 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -123.9291 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) -46.3992 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,8) 123.9251 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,16) -0.0017 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 33.6828 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) -169.2327 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,18) -91.224 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,21) -68.735 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,5) -156.0339 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,12) 1.0506 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,18) 79.0593 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,21) 101.5483 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,5) 91.5563 calculate D2E/DX2 analytically ! ! D19 D(2,1,17,11) 99.5662 calculate D2E/DX2 analytically ! ! D20 D(2,1,17,12) 155.4597 calculate D2E/DX2 analytically ! ! D21 D(2,1,17,16) 0.0032 calculate D2E/DX2 analytically ! ! D22 D(2,1,17,18) -107.2032 calculate D2E/DX2 analytically ! ! D23 D(2,1,17,21) 132.439 calculate D2E/DX2 analytically ! ! D24 D(7,1,17,5) -143.2026 calculate D2E/DX2 analytically ! ! D25 D(7,1,17,11) -135.1927 calculate D2E/DX2 analytically ! ! D26 D(7,1,17,12) -79.2992 calculate D2E/DX2 analytically ! ! D27 D(7,1,17,16) 125.2443 calculate D2E/DX2 analytically ! ! D28 D(7,1,17,18) 18.0379 calculate D2E/DX2 analytically ! ! D29 D(7,1,17,21) -102.3198 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,4) -33.6794 calculate D2E/DX2 analytically ! ! D31 D(1,2,3,9) 169.2214 calculate D2E/DX2 analytically ! ! D32 D(1,2,3,15) 91.2209 calculate D2E/DX2 analytically ! ! D33 D(1,2,3,20) 68.7216 calculate D2E/DX2 analytically ! ! D34 D(8,2,3,4) 156.037 calculate D2E/DX2 analytically ! ! D35 D(8,2,3,9) -1.0621 calculate D2E/DX2 analytically ! ! D36 D(8,2,3,15) -79.0626 calculate D2E/DX2 analytically ! ! D37 D(8,2,3,20) -101.5619 calculate D2E/DX2 analytically ! ! D38 D(1,2,16,4) -91.5595 calculate D2E/DX2 analytically ! ! D39 D(1,2,16,9) -155.4627 calculate D2E/DX2 analytically ! ! D40 D(1,2,16,10) -99.5724 calculate D2E/DX2 analytically ! ! D41 D(1,2,16,15) 107.2122 calculate D2E/DX2 analytically ! ! D42 D(1,2,16,17) 0.0032 calculate D2E/DX2 analytically ! ! D43 D(1,2,16,20) -132.4285 calculate D2E/DX2 analytically ! ! D44 D(8,2,16,4) 143.2036 calculate D2E/DX2 analytically ! ! D45 D(8,2,16,9) 79.3004 calculate D2E/DX2 analytically ! ! D46 D(8,2,16,10) 135.1907 calculate D2E/DX2 analytically ! ! D47 D(8,2,16,15) -18.0246 calculate D2E/DX2 analytically ! ! D48 D(8,2,16,17) -125.2337 calculate D2E/DX2 analytically ! ! D49 D(8,2,16,20) 102.3347 calculate D2E/DX2 analytically ! ! D50 D(2,3,4,5) 32.2157 calculate D2E/DX2 analytically ! ! D51 D(2,3,4,10) 155.9715 calculate D2E/DX2 analytically ! ! D52 D(2,3,4,13) -88.5094 calculate D2E/DX2 analytically ! ! D53 D(9,3,4,5) -169.8629 calculate D2E/DX2 analytically ! ! D54 D(9,3,4,10) -46.1071 calculate D2E/DX2 analytically ! ! D55 D(9,3,4,13) 69.4119 calculate D2E/DX2 analytically ! ! D56 D(15,3,4,5) -65.2233 calculate D2E/DX2 analytically ! ! D57 D(15,3,4,10) 58.5325 calculate D2E/DX2 analytically ! ! D58 D(15,3,4,13) 174.0516 calculate D2E/DX2 analytically ! ! D59 D(2,3,15,19) -33.8783 calculate D2E/DX2 analytically ! ! D60 D(2,3,15,23) 98.6449 calculate D2E/DX2 analytically ! ! D61 D(4,3,15,19) 84.7899 calculate D2E/DX2 analytically ! ! D62 D(4,3,15,23) -142.6869 calculate D2E/DX2 analytically ! ! D63 D(9,3,15,19) -155.6916 calculate D2E/DX2 analytically ! ! D64 D(9,3,15,23) -23.1684 calculate D2E/DX2 analytically ! ! D65 D(20,3,15,19) 121.6231 calculate D2E/DX2 analytically ! ! D66 D(20,3,15,23) -105.8537 calculate D2E/DX2 analytically ! ! D67 D(3,4,5,6) -0.0008 calculate D2E/DX2 analytically ! ! D68 D(3,4,5,11) 123.8288 calculate D2E/DX2 analytically ! ! D69 D(3,4,5,14) -119.8089 calculate D2E/DX2 analytically ! ! D70 D(3,4,5,17) 47.2861 calculate D2E/DX2 analytically ! ! D71 D(3,4,5,21) 66.1619 calculate D2E/DX2 analytically ! ! D72 D(10,4,5,6) -123.8313 calculate D2E/DX2 analytically ! ! D73 D(10,4,5,11) -0.0017 calculate D2E/DX2 analytically ! ! D74 D(10,4,5,14) 116.3606 calculate D2E/DX2 analytically ! ! D75 D(10,4,5,17) -76.5444 calculate D2E/DX2 analytically ! ! D76 D(10,4,5,21) -57.6686 calculate D2E/DX2 analytically ! ! D77 D(13,4,5,6) 119.8067 calculate D2E/DX2 analytically ! ! D78 D(13,4,5,11) -116.3637 calculate D2E/DX2 analytically ! ! D79 D(13,4,5,14) -0.0014 calculate D2E/DX2 analytically ! ! D80 D(13,4,5,17) 167.0936 calculate D2E/DX2 analytically ! ! D81 D(13,4,5,21) -174.0306 calculate D2E/DX2 analytically ! ! D82 D(16,4,5,6) -47.291 calculate D2E/DX2 analytically ! ! D83 D(16,4,5,11) 76.5386 calculate D2E/DX2 analytically ! ! D84 D(16,4,5,14) -167.0991 calculate D2E/DX2 analytically ! ! D85 D(16,4,5,17) -0.0041 calculate D2E/DX2 analytically ! ! D86 D(16,4,5,21) 18.8717 calculate D2E/DX2 analytically ! ! D87 D(20,4,5,6) -66.1692 calculate D2E/DX2 analytically ! ! D88 D(20,4,5,11) 57.6604 calculate D2E/DX2 analytically ! ! D89 D(20,4,5,14) 174.0227 calculate D2E/DX2 analytically ! ! D90 D(20,4,5,17) -18.8823 calculate D2E/DX2 analytically ! ! D91 D(20,4,5,21) -0.0065 calculate D2E/DX2 analytically ! ! D92 D(5,4,16,2) 89.0054 calculate D2E/DX2 analytically ! ! D93 D(5,4,16,9) 151.4316 calculate D2E/DX2 analytically ! ! D94 D(5,4,16,15) 114.7402 calculate D2E/DX2 analytically ! ! D95 D(5,4,16,17) 0.008 calculate D2E/DX2 analytically ! ! D96 D(13,4,16,2) -56.5244 calculate D2E/DX2 analytically ! ! D97 D(13,4,16,9) 5.9018 calculate D2E/DX2 analytically ! ! D98 D(13,4,16,15) -30.7895 calculate D2E/DX2 analytically ! ! D99 D(13,4,16,17) -145.5217 calculate D2E/DX2 analytically ! ! D100 D(16,4,20,3) 55.4719 calculate D2E/DX2 analytically ! ! D101 D(4,5,6,1) -32.2153 calculate D2E/DX2 analytically ! ! D102 D(4,5,6,12) 169.8774 calculate D2E/DX2 analytically ! ! D103 D(4,5,6,18) 65.224 calculate D2E/DX2 analytically ! ! D104 D(11,5,6,1) -155.9704 calculate D2E/DX2 analytically ! ! D105 D(11,5,6,12) 46.1223 calculate D2E/DX2 analytically ! ! D106 D(11,5,6,18) -58.5311 calculate D2E/DX2 analytically ! ! D107 D(14,5,6,1) 88.5103 calculate D2E/DX2 analytically ! ! D108 D(14,5,6,12) -69.397 calculate D2E/DX2 analytically ! ! D109 D(14,5,6,18) -174.0504 calculate D2E/DX2 analytically ! ! D110 D(4,5,17,1) -88.9999 calculate D2E/DX2 analytically ! ! D111 D(4,5,17,12) -151.4281 calculate D2E/DX2 analytically ! ! D112 D(4,5,17,16) 0.008 calculate D2E/DX2 analytically ! ! D113 D(4,5,17,18) -114.7207 calculate D2E/DX2 analytically ! ! D114 D(14,5,17,1) 56.5376 calculate D2E/DX2 analytically ! ! D115 D(14,5,17,12) -5.8906 calculate D2E/DX2 analytically ! ! D116 D(14,5,17,16) 145.5455 calculate D2E/DX2 analytically ! ! D117 D(14,5,17,18) 30.8168 calculate D2E/DX2 analytically ! ! D118 D(1,6,18,19) 33.8957 calculate D2E/DX2 analytically ! ! D119 D(1,6,18,22) -98.6343 calculate D2E/DX2 analytically ! ! D120 D(5,6,18,19) -84.7703 calculate D2E/DX2 analytically ! ! D121 D(5,6,18,22) 142.6996 calculate D2E/DX2 analytically ! ! D122 D(12,6,18,19) 155.7054 calculate D2E/DX2 analytically ! ! D123 D(12,6,18,22) 23.1754 calculate D2E/DX2 analytically ! ! D124 D(21,6,18,19) -121.6192 calculate D2E/DX2 analytically ! ! D125 D(21,6,18,22) 105.8508 calculate D2E/DX2 analytically ! ! D126 D(17,6,21,5) 115.2521 calculate D2E/DX2 analytically ! ! D127 D(19,15,16,2) -86.9612 calculate D2E/DX2 analytically ! ! D128 D(19,15,16,4) -107.9518 calculate D2E/DX2 analytically ! ! D129 D(19,15,16,9) -134.8931 calculate D2E/DX2 analytically ! ! D130 D(19,15,16,10) -138.926 calculate D2E/DX2 analytically ! ! D131 D(19,15,16,17) 0.3227 calculate D2E/DX2 analytically ! ! D132 D(19,15,16,20) 153.9728 calculate D2E/DX2 analytically ! ! D133 D(23,15,16,2) 93.6212 calculate D2E/DX2 analytically ! ! D134 D(23,15,16,4) 72.6306 calculate D2E/DX2 analytically ! ! D135 D(23,15,16,9) 45.6893 calculate D2E/DX2 analytically ! ! D136 D(23,15,16,10) 41.6564 calculate D2E/DX2 analytically ! ! D137 D(23,15,16,17) -179.0949 calculate D2E/DX2 analytically ! ! D138 D(23,15,16,20) -25.4448 calculate D2E/DX2 analytically ! ! D139 D(3,15,19,18) -53.2297 calculate D2E/DX2 analytically ! ! D140 D(16,15,19,18) -0.5259 calculate D2E/DX2 analytically ! ! D141 D(23,15,19,18) 179.0131 calculate D2E/DX2 analytically ! ! D142 D(2,16,17,1) -0.0016 calculate D2E/DX2 analytically ! ! D143 D(2,16,17,5) -54.6925 calculate D2E/DX2 analytically ! ! D144 D(2,16,17,6) -25.5488 calculate D2E/DX2 analytically ! ! D145 D(2,16,17,11) -77.1591 calculate D2E/DX2 analytically ! ! D146 D(2,16,17,12) -25.0754 calculate D2E/DX2 analytically ! ! D147 D(2,16,17,18) 81.1783 calculate D2E/DX2 analytically ! ! D148 D(2,16,17,21) -127.1007 calculate D2E/DX2 analytically ! ! D149 D(3,16,17,1) 25.5399 calculate D2E/DX2 analytically ! ! D150 D(3,16,17,5) -29.1509 calculate D2E/DX2 analytically ! ! D151 D(3,16,17,6) -0.0073 calculate D2E/DX2 analytically ! ! D152 D(3,16,17,11) -51.6175 calculate D2E/DX2 analytically ! ! D153 D(3,16,17,12) 0.4662 calculate D2E/DX2 analytically ! ! D154 D(3,16,17,18) 106.7198 calculate D2E/DX2 analytically ! ! D155 D(3,16,17,21) -101.5592 calculate D2E/DX2 analytically ! ! D156 D(4,16,17,1) 54.6864 calculate D2E/DX2 analytically ! ! D157 D(4,16,17,5) -0.0045 calculate D2E/DX2 analytically ! ! D158 D(4,16,17,6) 29.1392 calculate D2E/DX2 analytically ! ! D159 D(4,16,17,11) -22.471 calculate D2E/DX2 analytically ! ! D160 D(4,16,17,12) 29.6127 calculate D2E/DX2 analytically ! ! D161 D(4,16,17,18) 135.8663 calculate D2E/DX2 analytically ! ! D162 D(4,16,17,21) -72.4127 calculate D2E/DX2 analytically ! ! D163 D(9,16,17,1) 25.0593 calculate D2E/DX2 analytically ! ! D164 D(9,16,17,5) -29.6316 calculate D2E/DX2 analytically ! ! D165 D(9,16,17,6) -0.4879 calculate D2E/DX2 analytically ! ! D166 D(9,16,17,11) -52.0981 calculate D2E/DX2 analytically ! ! D167 D(9,16,17,12) -0.0144 calculate D2E/DX2 analytically ! ! D168 D(9,16,17,18) 106.2392 calculate D2E/DX2 analytically ! ! D169 D(9,16,17,21) -102.0398 calculate D2E/DX2 analytically ! ! D170 D(10,16,17,1) 77.1502 calculate D2E/DX2 analytically ! ! D171 D(10,16,17,5) 22.4593 calculate D2E/DX2 analytically ! ! D172 D(10,16,17,6) 51.603 calculate D2E/DX2 analytically ! ! D173 D(10,16,17,11) -0.0073 calculate D2E/DX2 analytically ! ! D174 D(10,16,17,12) 52.0764 calculate D2E/DX2 analytically ! ! D175 D(10,16,17,18) 158.3301 calculate D2E/DX2 analytically ! ! D176 D(10,16,17,21) -49.9489 calculate D2E/DX2 analytically ! ! D177 D(15,16,17,1) -81.1788 calculate D2E/DX2 analytically ! ! D178 D(15,16,17,5) -135.8697 calculate D2E/DX2 analytically ! ! D179 D(15,16,17,6) -106.726 calculate D2E/DX2 analytically ! ! D180 D(15,16,17,11) -158.3363 calculate D2E/DX2 analytically ! ! D181 D(15,16,17,12) -106.2526 calculate D2E/DX2 analytically ! ! D182 D(15,16,17,18) 0.0011 calculate D2E/DX2 analytically ! ! D183 D(15,16,17,21) 151.7221 calculate D2E/DX2 analytically ! ! D184 D(20,16,17,1) 127.0871 calculate D2E/DX2 analytically ! ! D185 D(20,16,17,5) 72.3962 calculate D2E/DX2 analytically ! ! D186 D(20,16,17,6) 101.5399 calculate D2E/DX2 analytically ! ! D187 D(20,16,17,11) 49.9297 calculate D2E/DX2 analytically ! ! D188 D(20,16,17,12) 102.0134 calculate D2E/DX2 analytically ! ! D189 D(20,16,17,18) -151.733 calculate D2E/DX2 analytically ! ! D190 D(20,16,17,21) -0.012 calculate D2E/DX2 analytically ! ! D191 D(1,17,18,19) 86.9663 calculate D2E/DX2 analytically ! ! D192 D(1,17,18,22) -93.6161 calculate D2E/DX2 analytically ! ! D193 D(5,17,18,19) 107.9464 calculate D2E/DX2 analytically ! ! D194 D(5,17,18,22) -72.636 calculate D2E/DX2 analytically ! ! D195 D(11,17,18,19) 138.9217 calculate D2E/DX2 analytically ! ! D196 D(11,17,18,22) -41.6606 calculate D2E/DX2 analytically ! ! D197 D(12,17,18,19) 134.8996 calculate D2E/DX2 analytically ! ! D198 D(12,17,18,22) -45.6828 calculate D2E/DX2 analytically ! ! D199 D(16,17,18,19) -0.3245 calculate D2E/DX2 analytically ! ! D200 D(16,17,18,22) 179.0931 calculate D2E/DX2 analytically ! ! D201 D(21,17,18,19) -153.9625 calculate D2E/DX2 analytically ! ! D202 D(21,17,18,22) 25.4552 calculate D2E/DX2 analytically ! ! D203 D(6,18,19,15) 53.2215 calculate D2E/DX2 analytically ! ! D204 D(17,18,19,15) 0.5266 calculate D2E/DX2 analytically ! ! D205 D(22,18,19,15) -179.0125 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832331 -0.698083 1.439899 2 6 0 0.833837 0.699150 1.438875 3 6 0 1.300739 1.356436 0.302863 4 6 0 2.404669 0.758900 -0.500869 5 6 0 2.402997 -0.764073 -0.499783 6 6 0 1.297763 -1.358043 0.304819 7 1 0 0.328392 -1.252723 2.246007 8 1 0 0.331058 1.256041 2.244155 9 1 0 1.152570 2.443520 0.195600 10 1 0 2.364130 1.141088 -1.555459 11 1 0 2.361586 -1.147670 -1.553827 12 1 0 1.147393 -2.444998 0.199271 13 1 0 3.376284 1.126234 -0.065930 14 1 0 3.373811 -1.132921 -0.064344 15 6 0 -1.465580 1.141346 -0.258996 16 6 0 -0.270311 0.703980 -1.032172 17 6 0 -0.271835 -0.704483 -1.030962 18 6 0 -1.468092 -1.137900 -0.257041 19 8 0 -2.158370 0.002870 0.198301 20 1 0 0.156018 1.347547 -1.805847 21 1 0 0.152950 -1.350272 -1.803644 22 8 0 -1.954120 -2.217072 0.041202 23 8 0 -1.949240 2.222086 0.037417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397234 0.000000 3 C 2.394432 1.393035 0.000000 4 C 2.891648 2.496736 1.490536 0.000000 5 C 2.496740 2.891657 2.521066 1.522975 0.000000 6 C 1.393048 2.394443 2.714482 2.521076 1.490546 7 H 1.100632 2.171807 3.395435 3.987842 3.475935 8 H 2.171798 1.100632 2.172320 3.475942 3.987856 9 H 3.394187 2.165676 1.102366 2.211508 3.512233 10 H 3.834205 3.391628 2.151868 1.122440 2.178440 11 H 3.391628 3.834192 3.292908 2.178437 1.122439 12 H 2.165671 3.394201 3.805936 3.512251 2.211499 13 H 3.473809 2.985109 2.120587 1.126117 2.169972 14 H 2.985121 3.473848 3.260271 2.169972 1.126115 15 C 3.398550 2.892339 2.830984 3.896614 4.319085 16 C 3.048399 2.706518 2.162456 2.727787 3.095996 17 C 2.706359 3.048408 2.915385 3.096154 2.727715 18 C 2.892230 3.398494 3.768505 4.319211 3.896666 19 O 3.313185 3.313176 3.715981 4.677793 4.677777 20 H 3.895750 3.377585 2.399401 2.665691 3.348680 21 H 3.377496 3.895853 3.616775 3.349040 2.665782 22 O 3.468139 4.269724 4.840716 5.305591 4.624752 23 O 4.269834 3.468276 3.373748 4.624629 5.305441 6 7 8 9 10 6 C 0.000000 7 H 2.172322 0.000000 8 H 3.395436 2.508767 0.000000 9 H 3.805903 4.306466 2.506305 0.000000 10 H 3.292936 4.932109 4.310877 2.496080 0.000000 11 H 2.151869 4.310876 4.932093 4.173591 2.288760 12 H 1.102371 2.506274 4.306466 4.888522 4.173672 13 H 3.260267 4.504901 3.824493 2.597796 1.800936 14 H 2.120598 3.824480 4.504959 4.218106 2.900689 15 C 3.768409 3.901916 3.083315 2.959227 4.043203 16 C 2.915191 3.864400 3.376498 2.560862 2.721244 17 C 2.162196 3.376295 3.864393 3.666512 3.260298 18 C 2.830920 3.083146 3.901779 4.460865 4.643878 19 O 3.715951 3.457399 3.457342 4.113284 4.982391 20 H 3.616450 4.817534 4.054816 2.489992 2.231833 21 H 2.399223 4.054624 4.817600 4.403302 3.340327 22 O 3.373746 3.316775 4.705056 5.603256 5.698582 23 O 4.840647 4.705293 3.317031 3.113724 4.723449 11 12 13 14 15 11 H 0.000000 12 H 2.496132 0.000000 13 H 2.900705 4.218055 0.000000 14 H 1.800938 2.597687 2.259157 0.000000 15 C 4.643639 4.460886 4.845735 5.350691 0.000000 16 C 3.260002 3.666387 3.795995 4.194105 1.489214 17 C 2.721159 2.560679 4.194232 3.795872 2.329817 18 C 4.043289 2.959306 5.350776 4.845739 2.279248 19 O 4.982339 4.113409 5.653686 5.653674 1.408974 20 H 3.339784 4.403035 3.666933 4.420379 2.250521 21 H 2.231933 2.489782 4.420702 3.666926 3.348692 22 O 4.723669 3.113891 6.293042 5.438140 3.407017 23 O 5.698293 5.603304 5.438086 6.292957 1.220568 16 17 18 19 20 16 C 0.000000 17 C 1.408464 0.000000 18 C 2.329813 1.489240 0.000000 19 O 2.360166 2.360180 1.408963 0.000000 20 H 1.092936 2.234800 3.348728 3.343823 0.000000 21 H 2.234786 1.092943 2.250525 3.343797 2.697821 22 O 3.538345 2.503506 1.220567 2.234847 4.535502 23 O 2.503492 3.538351 3.407010 2.234847 2.931647 21 22 23 21 H 0.000000 22 O 2.931645 0.000000 23 O 4.535466 4.439163 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 0.846150 -0.698750 1.436022 2 6 0 0.846194 0.698485 1.436157 3 6 0 1.303499 1.357202 0.297074 4 6 0 2.401722 0.761488 -0.515780 5 6 0 2.401643 -0.761486 -0.515956 6 6 0 1.303364 -1.357281 0.296779 7 1 0 0.349119 -1.254585 2.245587 8 1 0 0.349159 1.254181 2.245816 9 1 0 1.153363 2.444218 0.191885 10 1 0 2.352525 1.144508 -1.569700 11 1 0 2.352376 -1.144252 -1.569964 12 1 0 1.153303 -2.444304 0.191502 13 1 0 3.376330 1.129479 -0.088157 14 1 0 3.376221 -1.129678 -0.088443 15 6 0 -1.466911 1.139681 -0.243283 16 6 0 -0.277280 0.704208 -1.026162 17 6 0 -0.277329 -0.704257 -1.026120 18 6 0 -1.467035 -1.139567 -0.243217 19 8 0 -2.154912 0.000101 0.218472 20 1 0 0.142306 1.348862 -1.802613 21 1 0 0.142063 -1.348959 -1.802646 22 8 0 -1.949588 -2.219495 0.057920 23 8 0 -1.949358 2.219668 0.057814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577897 0.8581036 0.6509592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 468.6226043959 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 checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\Module 3 Third year labs\Chair\Diels Alder\endo_optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=899243. SCF Done: E(RAM1) = -0.515047979544E-01 A.U. after 2 cycles Convg = 0.1023D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.51D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -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 -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34506 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 0.17501 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 4.150336 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083395 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140040 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083427 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.847287 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861274 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909895 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909899 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861282 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900623 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900625 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678876 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206948 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206841 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678889 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258674 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826735 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826739 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265267 Mulliken atomic charges: 1 1 C -0.150336 2 C -0.150367 3 C -0.083395 4 C -0.140040 5 C -0.140038 6 C -0.083427 7 H 0.152713 8 H 0.152714 9 H 0.138726 10 H 0.090105 11 H 0.090101 12 H 0.138718 13 H 0.099377 14 H 0.099375 15 C 0.321124 16 C -0.206948 17 C -0.206841 18 C 0.321111 19 O -0.258674 20 H 0.173265 21 H 0.173261 22 O -0.265260 23 O -0.265267 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002378 2 C 0.002347 3 C 0.055331 4 C 0.049442 5 C 0.049439 6 C 0.055291 15 C 0.321124 16 C -0.033683 17 C -0.033581 18 C 0.321111 19 O -0.258674 22 O -0.265260 23 O -0.265267 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.188901 2 C -0.189056 3 C -0.066370 4 C -0.041910 5 C -0.041870 6 C -0.066616 7 H 0.147451 8 H 0.147451 9 H 0.098155 10 H 0.036086 11 H 0.036078 12 H 0.098172 13 H 0.050499 14 H 0.050492 15 C 1.115065 16 C -0.150887 17 C -0.150556 18 C 1.114963 19 O -0.809769 20 H 0.116803 21 H 0.116778 22 O -0.711016 23 O -0.711042 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.041449 2 C -0.041605 3 C 0.031784 4 C 0.044675 5 C 0.044700 6 C 0.031556 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.115065 16 C -0.034084 17 C -0.033778 18 C 1.114963 19 O -0.809769 20 H 0.000000 21 H 0.000000 22 O -0.711016 23 O -0.711042 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= -0.0005 Z= -1.9277 Tot= 6.1662 N-N= 4.686226043959D+02 E-N=-8.394485715815D+02 KE=-4.711708349802D+01 Exact polarizability: 98.588 0.001 121.592 0.852 -0.001 82.629 Approx polarizability: 66.325 0.001 116.026 0.819 -0.002 72.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4805 -1.6586 -1.4567 -0.7410 -0.0104 0.4886 Low frequencies --- 0.8465 62.4420 111.7378 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4805 62.4420 111.7378 Red. masses -- 6.7025 4.3336 6.8010 Frc consts -- 2.5685 0.0100 0.0500 IR Inten -- 71.5365 1.5335 3.4375 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 2 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 5 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 6 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 7 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 8 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.38 0.00 0.17 9 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 10 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.07 0.00 -0.06 11 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.06 0.00 -0.06 12 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 13 1 0.04 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 14 1 0.04 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 15 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 21 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.01 0.17 22 8 0.01 0.00 0.00 -0.03 0.06 0.19 -0.20 0.01 -0.15 23 8 0.01 0.00 0.00 0.03 0.05 -0.19 -0.21 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6143 166.3897 188.1092 Red. masses -- 7.1831 15.5208 2.2267 Frc consts -- 0.0546 0.2532 0.0464 IR Inten -- 0.2328 0.9932 0.4164 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 3 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.03 4 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 5 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 6 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 7 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 8 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 9 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 10 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 11 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 12 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 13 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 14 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 15 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 16 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 17 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 18 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 20 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 21 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7989 241.4402 340.3452 Red. masses -- 4.0739 3.2187 3.0428 Frc consts -- 0.1181 0.1105 0.2077 IR Inten -- 4.6960 0.6173 0.4183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 5 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 6 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 7 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 8 1 -0.24 0.00 -0.26 0.23 0.00 0.17 0.31 0.00 0.14 9 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 10 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 11 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 12 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 13 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 14 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 15 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 21 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2935 447.4870 492.3687 Red. masses -- 10.8447 7.7047 2.1134 Frc consts -- 0.9833 0.9090 0.3019 IR Inten -- 18.4966 0.2205 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 2 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 3 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 4 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 5 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 6 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 7 1 -0.07 0.00 0.01 -0.11 0.06 -0.02 0.53 -0.06 0.26 8 1 -0.07 0.00 0.01 0.11 0.06 0.02 -0.53 -0.06 -0.26 9 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 10 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 11 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 12 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 13 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 14 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 15 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 16 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 17 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 18 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 19 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 20 1 0.20 -0.01 -0.11 0.09 0.18 0.37 0.03 0.05 0.07 21 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 22 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 23 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6515 583.2085 600.5874 Red. masses -- 6.4141 5.5391 5.4335 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8677 0.8278 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 2 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 5 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 6 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 7 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 8 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 9 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 10 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 11 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 12 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 13 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 14 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 15 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 16 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 17 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 18 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 20 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 21 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 22 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8582 698.3397 732.3039 Red. masses -- 7.2714 12.1325 5.9006 Frc consts -- 1.9686 3.4861 1.8644 IR Inten -- 6.6300 1.3979 5.9341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 3 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 4 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 5 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 6 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 7 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 8 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 9 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 10 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 11 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 12 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 13 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 14 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 16 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 17 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 18 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 20 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 21 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 22 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 23 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 19 20 21 A A A Frequencies -- 773.3541 800.3515 801.8424 Red. masses -- 6.3599 1.2578 1.1394 Frc consts -- 2.2411 0.4747 0.4316 IR Inten -- 2.2975 1.0279 62.4566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 5 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 6 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 7 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 8 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 9 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 10 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.13 0.08 0.01 11 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 12 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 13 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 15 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 21 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6979 895.8556 974.0185 Red. masses -- 1.5253 1.1396 1.5964 Frc consts -- 0.6954 0.5388 0.8923 IR Inten -- 1.6589 15.7451 0.1930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.04 -0.10 -0.04 0.03 2 6 0.01 0.04 0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 0.01 0.08 0.01 4 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 5 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 6 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 7 1 0.17 0.01 0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 8 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 -0.22 -0.05 -0.21 9 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 -0.32 0.01 -0.14 10 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 11 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 12 1 0.45 -0.18 0.37 0.21 -0.06 0.19 0.32 0.01 0.14 13 1 0.15 0.02 -0.20 -0.01 -0.11 0.09 -0.12 -0.03 0.14 14 1 -0.15 0.02 0.19 -0.01 0.11 0.09 0.12 -0.03 -0.14 15 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 17 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 18 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 20 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 0.30 0.15 0.31 21 1 0.02 0.06 0.01 -0.35 0.09 -0.31 -0.30 0.15 -0.31 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7739 982.9170 995.1759 Red. masses -- 1.3121 1.4261 1.8988 Frc consts -- 0.7436 0.8118 1.1080 IR Inten -- 1.7833 6.1674 0.0651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 0.04 0.06 -0.08 2 6 -0.05 0.00 0.00 0.11 0.02 0.07 -0.04 0.06 0.08 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 -0.12 0.00 4 6 0.01 0.03 -0.03 -0.02 0.00 -0.01 0.00 0.04 -0.08 5 6 0.01 -0.03 -0.03 0.02 0.01 0.01 0.00 0.04 0.08 6 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 -0.12 0.00 7 1 0.19 -0.01 0.15 0.49 -0.03 0.26 0.10 0.08 -0.02 8 1 0.19 0.01 0.14 -0.49 -0.03 -0.26 -0.10 0.08 0.02 9 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 0.26 -0.06 0.14 10 1 0.05 0.18 0.03 0.02 0.03 0.00 0.24 0.06 -0.08 11 1 0.05 -0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 0.08 12 1 -0.38 0.05 -0.23 -0.19 0.03 -0.14 -0.26 -0.06 -0.14 13 1 0.07 -0.16 0.01 -0.04 0.01 0.06 -0.11 0.13 0.14 14 1 0.07 0.16 0.01 0.04 0.01 -0.06 0.11 0.13 -0.14 15 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 -0.01 -0.04 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 -0.01 0.04 18 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 0.33 0.15 0.31 21 1 -0.24 0.18 -0.27 0.22 -0.11 0.22 -0.34 0.15 -0.31 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7316 1060.4131 1071.3834 Red. masses -- 2.1779 1.6521 1.9842 Frc consts -- 1.4383 1.0946 1.3419 IR Inten -- 1.7681 2.3257 7.1507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 2 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 5 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 6 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 7 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 8 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 9 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 10 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 11 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 12 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 13 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 14 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 15 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 16 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 17 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 18 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 19 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 20 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 21 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0866 1099.5589 1099.7020 Red. masses -- 1.6028 2.3237 1.7801 Frc consts -- 1.1304 1.6553 1.2684 IR Inten -- 5.1852 7.7851 13.9726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 4 6 -0.03 -0.03 0.02 -0.01 -0.02 0.01 0.10 -0.01 -0.02 5 6 -0.03 0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 0.02 6 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 7 1 0.02 -0.03 -0.01 -0.01 -0.01 0.00 0.14 -0.34 -0.19 8 1 0.02 0.03 -0.01 0.00 0.02 -0.01 -0.14 -0.34 0.19 9 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 0.05 0.11 0.16 10 1 -0.06 0.05 0.05 0.01 -0.03 0.00 0.08 -0.25 -0.10 11 1 -0.06 -0.05 0.05 0.01 0.04 -0.01 -0.08 -0.25 0.10 12 1 -0.03 0.03 -0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 13 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 14 1 0.05 0.19 -0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 15 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 16 6 0.11 0.03 -0.06 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 17 6 0.11 -0.03 -0.06 0.12 0.01 -0.10 0.04 -0.02 0.01 18 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 19 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 0.06 0.00 20 1 -0.27 0.55 0.16 0.43 -0.43 -0.28 0.02 0.12 0.14 21 1 -0.27 -0.55 0.16 0.43 0.42 -0.28 -0.01 0.13 -0.14 22 8 -0.02 -0.06 0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 23 8 -0.02 0.06 0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4660 1170.7391 1182.0151 Red. masses -- 1.2127 1.1503 1.2223 Frc consts -- 0.9705 0.9289 1.0061 IR Inten -- 1.6765 1.5629 0.7481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 5 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 6 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 7 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 8 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 9 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 10 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 11 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 12 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 14 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 21 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5485 1204.1031 1208.9023 Red. masses -- 1.4139 1.1508 3.0578 Frc consts -- 1.2027 0.9831 2.6329 IR Inten -- 1.1202 33.4859 233.6500 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 4 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 5 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 6 6 0.03 0.08 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 7 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 8 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 9 1 -0.14 -0.09 0.15 -0.33 -0.01 0.46 0.19 0.00 -0.31 10 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 11 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 12 1 -0.14 0.09 0.15 0.33 -0.01 -0.46 -0.19 0.00 0.31 13 1 -0.13 0.11 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 14 1 -0.13 -0.11 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 15 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 16 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 17 6 0.02 0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 18 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 20 1 -0.07 -0.01 -0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 21 1 -0.07 0.01 -0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4226 1306.5578 1335.6795 Red. masses -- 1.1164 2.8462 1.3215 Frc consts -- 1.0121 2.8627 1.3891 IR Inten -- 2.6919 10.9548 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 7 1 0.02 -0.04 -0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 8 1 0.02 0.04 -0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 9 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 10 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 11 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 12 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 13 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 14 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 15 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 16 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 17 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 21 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4534 1391.4705 1403.8616 Red. masses -- 1.1131 8.0473 1.4378 Frc consts -- 1.2698 9.1801 1.6695 IR Inten -- 2.6477 207.5978 10.5095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.06 5 6 -0.03 0.05 0.02 0.02 0.01 -0.01 -0.08 -0.08 0.06 6 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 7 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 8 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 9 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 10 1 -0.44 -0.24 -0.08 -0.16 -0.06 -0.02 0.48 0.11 0.03 11 1 0.44 -0.24 0.08 -0.14 0.05 -0.01 0.48 -0.11 0.03 12 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 13 1 -0.07 -0.25 0.41 -0.02 -0.09 0.15 0.11 0.17 -0.42 14 1 0.07 -0.25 -0.41 -0.02 0.08 0.13 0.11 -0.17 -0.42 15 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 20 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 21 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2272 1441.3941 1480.1095 Red. masses -- 2.0921 2.3165 5.6587 Frc consts -- 2.4445 2.8356 7.3039 IR Inten -- 1.5493 3.1174 98.2372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 2 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 3 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 4 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 5 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 6 6 0.02 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 7 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 8 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 9 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 10 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 11 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 12 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 13 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 14 1 0.05 0.34 0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 21 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9678 1672.5581 1695.4166 Red. masses -- 4.5390 9.5415 8.4342 Frc consts -- 6.3833 15.7264 14.2838 IR Inten -- 2.7954 13.5386 18.2375 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 4 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 5 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 6 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 7 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 8 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 9 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 10 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 11 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 12 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 13 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 14 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 17 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 21 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3550 2175.7826 2985.5310 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7042 IR Inten -- 616.7897 199.8099 0.5071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 12 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 15 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0511 3078.3418 3079.2355 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8566 5.8769 IR Inten -- 11.2851 6.3409 2.0292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 5 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 11 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.54 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 14 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4481 3165.4160 3179.5123 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4201 IR Inten -- 49.6857 10.4978 46.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 7 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 8 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 9 1 -0.09 0.67 -0.07 -0.10 0.68 -0.07 0.02 -0.16 0.02 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.10 0.69 0.07 -0.09 -0.66 -0.07 -0.02 -0.16 -0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8829 3220.1113 3226.9239 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6015 6.6716 IR Inten -- 73.8887 52.8031 86.2393 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 8 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 9 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 0.02 -0.27 -0.41 0.50 0.27 0.42 -0.50 21 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 0.27 -0.41 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.851282103.174102772.43386 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85810 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.7 (Joules/Mol) 116.08884 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.84 160.77 163.47 239.40 270.65 (Kelvin) 319.12 347.38 489.68 564.42 643.83 708.41 790.82 839.11 864.11 975.29 1004.75 1053.62 1112.68 1151.53 1153.67 1265.69 1288.93 1401.39 1411.11 1414.20 1431.83 1523.28 1525.70 1541.48 1574.14 1582.02 1582.22 1676.84 1684.43 1700.65 1728.76 1732.43 1739.34 1784.69 1879.84 1921.74 2001.99 2002.01 2019.84 2026.12 2073.84 2129.54 2222.86 2406.44 2439.32 3020.50 3130.46 4295.51 4327.91 4429.04 4430.33 4552.93 4554.32 4574.60 4589.52 4633.02 4642.82 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.483 27.560 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339760D-68 -68.468828 -157.655303 Total V=0 0.421481D+17 16.624778 38.279966 Vib (Bot) 0.351348D-82 -82.454262 -189.857955 Vib (Bot) 1 0.330615D+01 0.519323 1.195786 Vib (Bot) 2 0.183229D+01 0.262993 0.605565 Vib (Bot) 3 0.180129D+01 0.255583 0.588501 Vib (Bot) 4 0.121258D+01 0.083711 0.192751 Vib (Bot) 5 0.106469D+01 0.027222 0.062681 Vib (Bot) 6 0.891141D+00 -0.050054 -0.115253 Vib (Bot) 7 0.811596D+00 -0.090660 -0.208753 Vib (Bot) 8 0.545460D+00 -0.263237 -0.606126 Vib (Bot) 9 0.456892D+00 -0.340186 -0.783307 Vib (Bot) 10 0.384003D+00 -0.415665 -0.957104 Vib (Bot) 11 0.336055D+00 -0.473590 -1.090481 Vib (Bot) 12 0.285608D+00 -0.544229 -1.253134 Vib (Bot) 13 0.260442D+00 -0.584288 -1.345374 Vib (Bot) 14 0.248473D+00 -0.604721 -1.392422 Vib (V=0) 0.435857D+03 2.639344 6.077315 Vib (V=0) 1 0.384375D+01 0.584755 1.346448 Vib (V=0) 2 0.239928D+01 0.380081 0.875170 Vib (V=0) 3 0.236939D+01 0.374637 0.862634 Vib (V=0) 4 0.181162D+01 0.258068 0.594223 Vib (V=0) 5 0.167625D+01 0.224338 0.516558 Vib (V=0) 6 0.152183D+01 0.182366 0.419912 Vib (V=0) 7 0.145325D+01 0.162341 0.373803 Vib (V=0) 8 0.123995D+01 0.093404 0.215071 Vib (V=0) 9 0.117731D+01 0.070891 0.163233 Vib (V=0) 10 0.113044D+01 0.053249 0.122610 Vib (V=0) 11 0.110244D+01 0.042355 0.097525 Vib (V=0) 12 0.107582D+01 0.031741 0.073086 Vib (V=0) 13 0.106376D+01 0.026845 0.061814 Vib (V=0) 14 0.105834D+01 0.024623 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015118 13.850321 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009955 0.000011240 0.000018839 2 6 -0.000012195 -0.000012178 0.000019023 3 6 0.000002475 0.000010090 -0.000034951 4 6 0.000000498 -0.000002788 -0.000002550 5 6 -0.000002057 0.000002447 -0.000003196 6 6 0.000014177 -0.000014637 -0.000023872 7 1 0.000000401 -0.000000168 0.000000679 8 1 0.000001074 0.000001109 0.000000138 9 1 0.000001777 0.000000354 0.000000664 10 1 -0.000000341 -0.000003806 0.000006199 11 1 -0.000000224 0.000003677 0.000005795 12 1 -0.000000549 0.000001375 -0.000001128 13 1 -0.000000813 -0.000001231 0.000000528 14 1 -0.000000687 0.000001331 0.000000905 15 6 -0.000008083 -0.000007029 0.000003045 16 6 0.000014199 0.000048462 0.000003153 17 6 0.000004281 -0.000046024 -0.000004339 18 6 -0.000003943 0.000008270 0.000001743 19 8 0.000000573 -0.000000162 0.000001548 20 1 -0.000000358 -0.000001770 0.000003905 21 1 -0.000000422 0.000001665 0.000003245 22 8 0.000000067 0.000002081 0.000000233 23 8 0.000000106 -0.000002308 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048462 RMS 0.000011213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021332 RMS 0.000002307 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02679 0.00033 0.00115 0.00256 0.00305 Eigenvalues --- 0.00356 0.00482 0.00493 0.00666 0.00694 Eigenvalues --- 0.00759 0.00928 0.00937 0.00997 0.01090 Eigenvalues --- 0.01142 0.01377 0.01434 0.01496 0.01554 Eigenvalues --- 0.01568 0.01996 0.02031 0.02142 0.02252 Eigenvalues --- 0.02891 0.02997 0.03308 0.03600 0.03710 Eigenvalues --- 0.04399 0.04515 0.05442 0.05635 0.06262 Eigenvalues --- 0.06343 0.07318 0.07851 0.08062 0.11601 Eigenvalues --- 0.14648 0.16638 0.17262 0.21911 0.21960 Eigenvalues --- 0.24497 0.25380 0.25479 0.26963 0.27647 Eigenvalues --- 0.28814 0.32059 0.32674 0.33427 0.33628 Eigenvalues --- 0.34886 0.35254 0.37853 0.38293 0.45953 Eigenvalues --- 0.62065 1.16468 1.17523 Eigenvectors required to have negative eigenvalues: R24 R11 R30 R27 R25 1 0.31130 0.30965 0.20620 0.20430 0.17540 R10 R12 R26 D10 D30 1 0.17402 0.14196 0.13978 -0.12064 0.12006 Angle between quadratic step and forces= 83.07 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006041 RMS(Int)= 0.00000001 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 2.64039 0.00000 0.00000 0.00001 0.00001 2.64040 R2 2.63248 0.00002 0.00000 0.00001 0.00001 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 5.11428 0.00001 0.00000 0.00010 0.00010 5.11437 R5 2.63245 0.00002 0.00000 0.00003 0.00003 2.63249 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 5.11458 0.00000 0.00000 -0.00020 -0.00020 5.11437 R8 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81670 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 5.34979 0.00000 0.00000 0.00004 0.00004 5.34982 R11 4.08645 0.00000 0.00000 -0.00013 -0.00013 4.08632 R12 4.53421 -0.00001 0.00000 -0.00021 -0.00021 4.53400 R13 2.87801 0.00001 0.00000 -0.00002 -0.00002 2.87799 R14 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12109 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 5.15477 0.00000 0.00000 0.00008 0.00008 5.15485 R17 5.03743 0.00000 0.00000 0.00013 0.00013 5.03756 R18 2.81672 0.00000 0.00000 -0.00003 -0.00003 2.81670 R19 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R20 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R21 5.15464 0.00000 0.00000 0.00021 0.00021 5.15485 R22 5.03760 0.00000 0.00000 -0.00004 -0.00004 5.03756 R23 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R24 4.08596 0.00000 0.00000 0.00036 0.00036 4.08632 R25 5.34966 0.00000 0.00000 0.00016 0.00016 5.34982 R26 4.53388 0.00000 0.00000 0.00012 0.00012 4.53400 R27 4.83933 0.00000 0.00000 -0.00007 -0.00007 4.83925 R28 5.14241 0.00000 0.00000 0.00007 0.00007 5.14248 R29 5.14225 0.00000 0.00000 0.00023 0.00023 5.14247 R30 4.83898 0.00000 0.00000 0.00027 0.00027 4.83925 R31 2.81421 0.00000 0.00000 0.00003 0.00003 2.81424 R32 2.66257 0.00000 0.00000 -0.00002 -0.00002 2.66255 R33 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R34 2.66161 0.00002 0.00000 0.00005 0.00005 2.66166 R35 2.06535 0.00000 0.00000 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0.00018 0.00018 0.00832 D154 1.86261 0.00000 0.00000 0.00004 0.00004 1.86265 D155 -1.77254 0.00000 0.00000 0.00026 0.00026 -1.77228 D156 0.95446 0.00000 0.00000 0.00005 0.00005 0.95450 D157 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D158 0.50857 0.00000 0.00000 0.00007 0.00007 0.50865 D159 -0.39219 0.00000 0.00000 0.00012 0.00012 -0.39208 D160 0.51684 0.00000 0.00000 0.00013 0.00013 0.51696 D161 2.37131 0.00000 0.00000 -0.00001 -0.00001 2.37130 D162 -1.26384 0.00000 0.00000 0.00021 0.00021 -1.26363 D163 0.43737 0.00000 0.00000 0.00017 0.00017 0.43754 D164 -0.51717 0.00000 0.00000 0.00020 0.00020 -0.51696 D165 -0.00852 0.00000 0.00000 0.00020 0.00020 -0.00832 D166 -0.90928 0.00000 0.00000 0.00024 0.00024 -0.90904 D167 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D168 1.85422 0.00000 0.00000 0.00011 0.00011 1.85434 D169 -1.78093 0.00000 0.00000 0.00033 0.00033 -1.78060 D170 1.34652 0.00000 0.00000 0.00006 0.00006 1.34658 D171 0.39199 0.00000 0.00000 0.00009 0.00009 0.39208 D172 0.90064 0.00000 0.00000 0.00008 0.00008 0.90073 D173 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D174 0.90891 0.00000 0.00000 0.00014 0.00014 0.90904 D175 2.76338 0.00000 0.00000 0.00000 0.00000 2.76338 D176 -0.87177 0.00000 0.00000 0.00022 0.00022 -0.87156 D177 -1.41684 0.00000 0.00000 0.00004 0.00004 -1.41680 D178 -2.37137 0.00000 0.00000 0.00007 0.00007 -2.37130 D179 -1.86272 0.00000 0.00000 0.00007 0.00007 -1.86265 D180 -2.76349 0.00000 0.00000 0.00011 0.00011 -2.76338 D181 -1.85446 0.00000 0.00000 0.00012 0.00012 -1.85434 D182 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D183 2.64805 0.00000 0.00000 0.00020 0.00020 2.64825 D184 2.21809 0.00000 0.00000 0.00005 0.00005 2.21814 D185 1.26355 0.00000 0.00000 0.00008 0.00008 1.26363 D186 1.77221 0.00000 0.00000 0.00008 0.00008 1.77228 D187 0.87144 0.00000 0.00000 0.00012 0.00012 0.87156 D188 1.78047 0.00000 0.00000 0.00013 0.00013 1.78060 D189 -2.64824 0.00000 0.00000 -0.00001 -0.00001 -2.64825 D190 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D191 1.51785 0.00000 0.00000 -0.00007 -0.00007 1.51778 D192 -1.63391 0.00000 0.00000 -0.00006 -0.00006 -1.63397 D193 1.88402 0.00000 0.00000 -0.00001 -0.00001 1.88401 D194 -1.26774 0.00000 0.00000 0.00000 0.00000 -1.26774 D195 2.42464 0.00000 0.00000 -0.00008 -0.00008 2.42456 D196 -0.72711 0.00000 0.00000 -0.00008 -0.00008 -0.72719 D197 2.35444 0.00000 0.00000 -0.00009 -0.00009 2.35436 D198 -0.79731 0.00000 0.00000 -0.00008 -0.00008 -0.79739 D199 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D200 3.12576 0.00000 0.00000 0.00001 0.00001 3.12578 D201 -2.68715 0.00000 0.00000 -0.00020 -0.00020 -2.68735 D202 0.44428 0.00000 0.00000 -0.00019 -0.00019 0.44409 D203 0.92889 0.00000 0.00000 0.00011 0.00011 0.92900 D204 0.00919 0.00000 0.00000 0.00002 0.00002 0.00921 D205 -3.12436 0.00000 0.00000 0.00001 0.00001 -3.12435 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-4.533486D-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(1,6) 1.393 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1006 -DE/DX = 0.0 ! ! R4 R(1,17) 2.7064 -DE/DX = 0.0 ! ! R5 R(2,3) 1.393 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1006 -DE/DX = 0.0 ! ! R7 R(2,16) 2.7065 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,15) 2.831 -DE/DX = 0.0 ! ! R11 R(3,16) 2.1625 -DE/DX = 0.0 ! ! R12 R(3,20) 2.3994 -DE/DX = 0.0 ! ! R13 R(4,5) 1.523 -DE/DX = 0.0 ! ! R14 R(4,10) 1.1224 -DE/DX = 0.0 ! ! R15 R(4,13) 1.1261 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7278 -DE/DX = 0.0 ! ! R17 R(4,20) 2.6657 -DE/DX = 0.0 ! ! R18 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R19 R(5,11) 1.1224 -DE/DX = 0.0 ! ! R20 R(5,14) 1.1261 -DE/DX = 0.0 ! ! R21 R(5,17) 2.7277 -DE/DX = 0.0 ! ! R22 R(5,21) 2.6658 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1024 -DE/DX = 0.0 ! ! R24 R(6,17) 2.1622 -DE/DX = 0.0 ! ! R25 R(6,18) 2.8309 -DE/DX = 0.0 ! ! R26 R(6,21) 2.3992 -DE/DX = 0.0 ! ! R27 R(9,16) 2.5609 -DE/DX = 0.0 ! ! R28 R(10,16) 2.7212 -DE/DX = 0.0 ! ! R29 R(11,17) 2.7212 -DE/DX = 0.0 ! ! R30 R(12,17) 2.5607 -DE/DX = 0.0 ! ! R31 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R32 R(15,19) 1.409 -DE/DX = 0.0 ! ! R33 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R34 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R35 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R36 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R37 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R38 R(18,19) 1.409 -DE/DX = 0.0 ! ! R39 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2159 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.3286 -DE/DX = 0.0 ! ! A3 A(2,1,17) 90.1223 -DE/DX = 0.0 ! ! A4 A(6,1,7) 120.7315 -DE/DX = 0.0 ! ! A5 A(7,1,17) 118.7297 -DE/DX = 0.0 ! ! A6 A(1,2,3) 118.216 -DE/DX = 0.0 ! ! A7 A(1,2,8) 120.3277 -DE/DX = 0.0 ! ! A8 A(1,2,16) 90.1154 -DE/DX = 0.0 ! ! A9 A(3,2,8) 120.7324 -DE/DX = 0.0 ! ! A10 A(8,2,16) 118.7334 -DE/DX = 0.0 ! ! A11 A(2,3,4) 119.9216 -DE/DX = 0.0 ! ! A12 A(2,3,9) 119.9733 -DE/DX = 0.0 ! ! A13 A(2,3,15) 78.3746 -DE/DX = 0.0 ! ! A14 A(2,3,20) 123.7137 -DE/DX = 0.0 ! ! A15 A(4,3,9) 116.2577 -DE/DX = 0.0 ! ! A16 A(4,3,15) 125.8901 -DE/DX = 0.0 ! ! A17 A(9,3,15) 85.657 -DE/DX = 0.0 ! ! A18 A(9,3,20) 81.6056 -DE/DX = 0.0 ! ! A19 A(15,3,20) 50.1415 -DE/DX = 0.0 ! ! A20 A(3,4,5) 113.5587 -DE/DX = 0.0 ! ! A21 A(3,4,10) 110.0828 -DE/DX = 0.0 ! ! A22 A(3,4,13) 107.4565 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.9456 -DE/DX = 0.0 ! ! A24 A(5,4,13) 109.0787 -DE/DX = 0.0 ! ! A25 A(5,4,16) 88.7926 -DE/DX = 0.0 ! ! A26 A(5,4,20) 102.7235 -DE/DX = 0.0 ! ! A27 A(10,4,13) 106.4378 -DE/DX = 0.0 ! ! A28 A(10,4,20) 55.5553 -DE/DX = 0.0 ! ! A29 A(13,4,16) 158.1087 -DE/DX = 0.0 ! ! A30 A(13,4,20) 147.6572 -DE/DX = 0.0 ! ! A31 A(4,5,6) 113.5588 -DE/DX = 0.0 ! ! A32 A(4,5,11) 109.9453 -DE/DX = 0.0 ! ! A33 A(4,5,14) 109.0788 -DE/DX = 0.0 ! ! A34 A(4,5,17) 88.802 -DE/DX = 0.0 ! ! A35 A(4,5,21) 102.7369 -DE/DX = 0.0 ! ! A36 A(6,5,11) 110.0822 -DE/DX = 0.0 ! ! A37 A(6,5,14) 107.4569 -DE/DX = 0.0 ! ! A38 A(11,5,14) 106.4381 -DE/DX = 0.0 ! ! A39 A(11,5,21) 55.5562 -DE/DX = 0.0 ! ! A40 A(14,5,17) 158.0993 -DE/DX = 0.0 ! ! A41 A(14,5,21) 147.6448 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.9204 -DE/DX = 0.0 ! ! A43 A(1,6,12) 119.9714 -DE/DX = 0.0 ! ! A44 A(1,6,18) 78.3722 -DE/DX = 0.0 ! ! A45 A(1,6,21) 123.7184 -DE/DX = 0.0 ! ! A46 A(5,6,12) 116.2558 -DE/DX = 0.0 ! ! A47 A(5,6,18) 125.897 -DE/DX = 0.0 ! ! A48 A(12,6,18) 85.6644 -DE/DX = 0.0 ! ! A49 A(12,6,21) 81.6027 -DE/DX = 0.0 ! ! A50 A(18,6,21) 50.1437 -DE/DX = 0.0 ! ! A51 A(3,15,19) 118.5185 -DE/DX = 0.0 ! ! A52 A(3,15,23) 105.7676 -DE/DX = 0.0 ! ! A53 A(16,15,19) 109.0168 -DE/DX = 0.0 ! ! A54 A(16,15,23) 134.7626 -DE/DX = 0.0 ! ! A55 A(19,15,23) 116.2184 -DE/DX = 0.0 ! ! A56 A(2,16,4) 54.7002 -DE/DX = 0.0 ! ! A57 A(2,16,9) 48.4567 -DE/DX = 0.0 ! ! A58 A(2,16,10) 77.3443 -DE/DX = 0.0 ! ! A59 A(2,16,15) 81.6016 -DE/DX = 0.0 ! ! A60 A(2,16,17) 89.8781 -DE/DX = 0.0 ! ! A61 A(2,16,20) 119.2234 -DE/DX = 0.0 ! ! A62 A(3,16,10) 50.722 -DE/DX = 0.0 ! ! A63 A(3,16,17) 107.5763 -DE/DX = 0.0 ! ! A64 A(4,16,9) 49.3129 -DE/DX = 0.0 ! ! A65 A(4,16,15) 132.847 -DE/DX = 0.0 ! ! A66 A(4,16,17) 91.2049 -DE/DX = 0.0 ! ! A67 A(9,16,10) 56.3017 -DE/DX = 0.0 ! ! A68 A(9,16,15) 89.8592 -DE/DX = 0.0 ! ! A69 A(9,16,17) 132.8021 -DE/DX = 0.0 ! ! A70 A(9,16,20) 73.8986 -DE/DX = 0.0 ! ! A71 A(10,16,15) 146.0656 -DE/DX = 0.0 ! ! A72 A(10,16,17) 99.3138 -DE/DX = 0.0 ! ! A73 A(10,16,20) 52.5302 -DE/DX = 0.0 ! ! A74 A(15,16,17) 107.0002 -DE/DX = 0.0 ! ! A75 A(15,16,20) 120.5087 -DE/DX = 0.0 ! ! A76 A(17,16,20) 126.148 -DE/DX = 0.0 ! ! A77 A(1,17,5) 54.7028 -DE/DX = 0.0 ! ! A78 A(1,17,11) 77.3484 -DE/DX = 0.0 ! ! A79 A(1,17,12) 48.4599 -DE/DX = 0.0 ! ! A80 A(1,17,16) 89.8841 -DE/DX = 0.0 ! ! A81 A(1,17,18) 81.6024 -DE/DX = 0.0 ! ! A82 A(1,17,21) 119.2278 -DE/DX = 0.0 ! ! A83 A(5,17,12) 49.315 -DE/DX = 0.0 ! ! A84 A(5,17,16) 91.2006 -DE/DX = 0.0 ! ! A85 A(5,17,18) 132.8544 -DE/DX = 0.0 ! ! A86 A(6,17,11) 50.7249 -DE/DX = 0.0 ! ! A87 A(6,17,16) 107.5785 -DE/DX = 0.0 ! ! A88 A(11,17,12) 56.306 -DE/DX = 0.0 ! ! A89 A(11,17,16) 99.3029 -DE/DX = 0.0 ! ! A90 A(11,17,18) 146.0805 -DE/DX = 0.0 ! ! A91 A(11,17,21) 52.54 -DE/DX = 0.0 ! ! A92 A(12,17,16) 132.8062 -DE/DX = 0.0 ! ! A93 A(12,17,18) 89.8691 -DE/DX = 0.0 ! ! A94 A(12,17,21) 73.8962 -DE/DX = 0.0 ! ! A95 A(16,17,18) 106.9985 -DE/DX = 0.0 ! ! A96 A(16,17,21) 126.1459 -DE/DX = 0.0 ! ! A97 A(18,17,21) 120.5064 -DE/DX = 0.0 ! ! A98 A(6,18,19) 118.5209 -DE/DX = 0.0 ! ! A99 A(6,18,22) 105.771 -DE/DX = 0.0 ! ! A100 A(17,18,19) 109.0169 -DE/DX = 0.0 ! ! A101 A(17,18,22) 134.7616 -DE/DX = 0.0 ! ! A102 A(19,18,22) 116.2192 -DE/DX = 0.0 ! ! A103 A(15,19,18) 107.9647 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0028 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 170.3215 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 46.3947 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -170.3267 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0024 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -123.9291 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) -46.3992 -DE/DX = 0.0 ! ! D8 D(17,1,2,8) 123.9251 -DE/DX = 0.0 ! ! D9 D(17,1,2,16) -0.0017 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 33.6828 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -169.2327 -DE/DX = 0.0 ! ! D12 D(2,1,6,18) -91.224 -DE/DX = 0.0 ! ! D13 D(2,1,6,21) -68.735 -DE/DX = 0.0 ! ! D14 D(7,1,6,5) -156.0339 -DE/DX = 0.0 ! ! D15 D(7,1,6,12) 1.0506 -DE/DX = 0.0 ! ! D16 D(7,1,6,18) 79.0593 -DE/DX = 0.0 ! ! D17 D(7,1,6,21) 101.5483 -DE/DX = 0.0 ! ! D18 D(2,1,17,5) 91.5563 -DE/DX = 0.0 ! ! D19 D(2,1,17,11) 99.5662 -DE/DX = 0.0 ! ! D20 D(2,1,17,12) 155.4597 -DE/DX = 0.0 ! ! D21 D(2,1,17,16) 0.0032 -DE/DX = 0.0 ! ! D22 D(2,1,17,18) -107.2032 -DE/DX = 0.0 ! ! D23 D(2,1,17,21) 132.439 -DE/DX = 0.0 ! ! D24 D(7,1,17,5) -143.2026 -DE/DX = 0.0 ! ! D25 D(7,1,17,11) -135.1927 -DE/DX = 0.0 ! ! D26 D(7,1,17,12) -79.2992 -DE/DX = 0.0 ! ! D27 D(7,1,17,16) 125.2443 -DE/DX = 0.0 ! ! D28 D(7,1,17,18) 18.0379 -DE/DX = 0.0 ! ! D29 D(7,1,17,21) -102.3198 -DE/DX = 0.0 ! ! D30 D(1,2,3,4) -33.6794 -DE/DX = 0.0 ! ! D31 D(1,2,3,9) 169.2214 -DE/DX = 0.0 ! ! D32 D(1,2,3,15) 91.2209 -DE/DX = 0.0 ! ! D33 D(1,2,3,20) 68.7216 -DE/DX = 0.0 ! ! D34 D(8,2,3,4) 156.037 -DE/DX = 0.0 ! ! D35 D(8,2,3,9) -1.0621 -DE/DX = 0.0 ! ! D36 D(8,2,3,15) -79.0626 -DE/DX = 0.0 ! ! D37 D(8,2,3,20) -101.5619 -DE/DX = 0.0 ! ! D38 D(1,2,16,4) -91.5595 -DE/DX = 0.0 ! ! D39 D(1,2,16,9) -155.4627 -DE/DX = 0.0 ! ! D40 D(1,2,16,10) -99.5724 -DE/DX = 0.0 ! ! D41 D(1,2,16,15) 107.2122 -DE/DX = 0.0 ! ! D42 D(1,2,16,17) 0.0032 -DE/DX = 0.0 ! ! D43 D(1,2,16,20) -132.4285 -DE/DX = 0.0 ! ! D44 D(8,2,16,4) 143.2036 -DE/DX = 0.0 ! ! D45 D(8,2,16,9) 79.3004 -DE/DX = 0.0 ! ! D46 D(8,2,16,10) 135.1907 -DE/DX = 0.0 ! ! D47 D(8,2,16,15) -18.0246 -DE/DX = 0.0 ! ! D48 D(8,2,16,17) -125.2337 -DE/DX = 0.0 ! ! D49 D(8,2,16,20) 102.3347 -DE/DX = 0.0 ! ! D50 D(2,3,4,5) 32.2157 -DE/DX = 0.0 ! ! D51 D(2,3,4,10) 155.9715 -DE/DX = 0.0 ! ! D52 D(2,3,4,13) -88.5094 -DE/DX = 0.0 ! ! D53 D(9,3,4,5) -169.8629 -DE/DX = 0.0 ! ! D54 D(9,3,4,10) -46.1071 -DE/DX = 0.0 ! ! D55 D(9,3,4,13) 69.4119 -DE/DX = 0.0 ! ! D56 D(15,3,4,5) -65.2233 -DE/DX = 0.0 ! ! D57 D(15,3,4,10) 58.5325 -DE/DX = 0.0 ! ! D58 D(15,3,4,13) 174.0516 -DE/DX = 0.0 ! ! D59 D(2,3,15,19) -33.8783 -DE/DX = 0.0 ! ! D60 D(2,3,15,23) 98.6449 -DE/DX = 0.0 ! ! D61 D(4,3,15,19) 84.7899 -DE/DX = 0.0 ! ! D62 D(4,3,15,23) -142.6869 -DE/DX = 0.0 ! ! D63 D(9,3,15,19) -155.6916 -DE/DX = 0.0 ! ! D64 D(9,3,15,23) -23.1684 -DE/DX = 0.0 ! ! D65 D(20,3,15,19) 121.6231 -DE/DX = 0.0 ! ! D66 D(20,3,15,23) -105.8537 -DE/DX = 0.0 ! ! D67 D(3,4,5,6) -0.0008 -DE/DX = 0.0 ! ! D68 D(3,4,5,11) 123.8288 -DE/DX = 0.0 ! ! D69 D(3,4,5,14) -119.8089 -DE/DX = 0.0 ! ! D70 D(3,4,5,17) 47.2861 -DE/DX = 0.0 ! ! D71 D(3,4,5,21) 66.1619 -DE/DX = 0.0 ! ! D72 D(10,4,5,6) -123.8313 -DE/DX = 0.0 ! ! D73 D(10,4,5,11) -0.0017 -DE/DX = 0.0 ! ! D74 D(10,4,5,14) 116.3606 -DE/DX = 0.0 ! ! D75 D(10,4,5,17) -76.5444 -DE/DX = 0.0 ! ! D76 D(10,4,5,21) -57.6686 -DE/DX = 0.0 ! ! D77 D(13,4,5,6) 119.8067 -DE/DX = 0.0 ! ! D78 D(13,4,5,11) -116.3637 -DE/DX = 0.0 ! ! D79 D(13,4,5,14) -0.0014 -DE/DX = 0.0 ! ! D80 D(13,4,5,17) 167.0936 -DE/DX = 0.0 ! ! D81 D(13,4,5,21) -174.0306 -DE/DX = 0.0 ! ! D82 D(16,4,5,6) -47.291 -DE/DX = 0.0 ! ! D83 D(16,4,5,11) 76.5386 -DE/DX = 0.0 ! ! D84 D(16,4,5,14) -167.0991 -DE/DX = 0.0 ! ! D85 D(16,4,5,17) -0.0041 -DE/DX = 0.0 ! ! D86 D(16,4,5,21) 18.8717 -DE/DX = 0.0 ! ! D87 D(20,4,5,6) -66.1692 -DE/DX = 0.0 ! ! D88 D(20,4,5,11) 57.6604 -DE/DX = 0.0 ! ! D89 D(20,4,5,14) 174.0227 -DE/DX = 0.0 ! ! D90 D(20,4,5,17) -18.8823 -DE/DX = 0.0 ! ! D91 D(20,4,5,21) -0.0065 -DE/DX = 0.0 ! ! D92 D(5,4,16,2) 89.0054 -DE/DX = 0.0 ! ! D93 D(5,4,16,9) 151.4316 -DE/DX = 0.0 ! ! D94 D(5,4,16,15) 114.7402 -DE/DX = 0.0 ! ! D95 D(5,4,16,17) 0.008 -DE/DX = 0.0 ! ! D96 D(13,4,16,2) -56.5244 -DE/DX = 0.0 ! ! D97 D(13,4,16,9) 5.9018 -DE/DX = 0.0 ! ! D98 D(13,4,16,15) -30.7895 -DE/DX = 0.0 ! ! D99 D(13,4,16,17) -145.5217 -DE/DX = 0.0 ! ! D100 D(16,4,20,3) 55.4719 -DE/DX = 0.0 ! ! D101 D(4,5,6,1) -32.2153 -DE/DX = 0.0 ! ! D102 D(4,5,6,12) 169.8774 -DE/DX = 0.0 ! ! D103 D(4,5,6,18) 65.224 -DE/DX = 0.0 ! ! D104 D(11,5,6,1) -155.9704 -DE/DX = 0.0 ! ! D105 D(11,5,6,12) 46.1223 -DE/DX = 0.0 ! ! D106 D(11,5,6,18) -58.5311 -DE/DX = 0.0 ! ! D107 D(14,5,6,1) 88.5103 -DE/DX = 0.0 ! ! D108 D(14,5,6,12) -69.397 -DE/DX = 0.0 ! ! D109 D(14,5,6,18) -174.0504 -DE/DX = 0.0 ! ! D110 D(4,5,17,1) -88.9999 -DE/DX = 0.0 ! ! D111 D(4,5,17,12) -151.4281 -DE/DX = 0.0 ! ! D112 D(4,5,17,16) 0.008 -DE/DX = 0.0 ! ! D113 D(4,5,17,18) -114.7207 -DE/DX = 0.0 ! ! D114 D(14,5,17,1) 56.5376 -DE/DX = 0.0 ! ! D115 D(14,5,17,12) -5.8906 -DE/DX = 0.0 ! ! D116 D(14,5,17,16) 145.5455 -DE/DX = 0.0 ! ! D117 D(14,5,17,18) 30.8168 -DE/DX = 0.0 ! ! D118 D(1,6,18,19) 33.8957 -DE/DX = 0.0 ! ! D119 D(1,6,18,22) -98.6343 -DE/DX = 0.0 ! ! D120 D(5,6,18,19) -84.7703 -DE/DX = 0.0 ! ! D121 D(5,6,18,22) 142.6996 -DE/DX = 0.0 ! ! D122 D(12,6,18,19) 155.7054 -DE/DX = 0.0 ! ! D123 D(12,6,18,22) 23.1754 -DE/DX = 0.0 ! ! D124 D(21,6,18,19) -121.6192 -DE/DX = 0.0 ! ! D125 D(21,6,18,22) 105.8508 -DE/DX = 0.0 ! ! D126 D(17,6,21,5) 115.2521 -DE/DX = 0.0 ! ! D127 D(19,15,16,2) -86.9612 -DE/DX = 0.0 ! ! D128 D(19,15,16,4) -107.9518 -DE/DX = 0.0 ! ! D129 D(19,15,16,9) -134.8931 -DE/DX = 0.0 ! ! D130 D(19,15,16,10) -138.926 -DE/DX = 0.0 ! ! D131 D(19,15,16,17) 0.3227 -DE/DX = 0.0 ! ! D132 D(19,15,16,20) 153.9728 -DE/DX = 0.0 ! ! D133 D(23,15,16,2) 93.6212 -DE/DX = 0.0 ! ! D134 D(23,15,16,4) 72.6306 -DE/DX = 0.0 ! ! D135 D(23,15,16,9) 45.6893 -DE/DX = 0.0 ! ! D136 D(23,15,16,10) 41.6564 -DE/DX = 0.0 ! ! D137 D(23,15,16,17) -179.0949 -DE/DX = 0.0 ! ! D138 D(23,15,16,20) -25.4448 -DE/DX = 0.0 ! ! D139 D(3,15,19,18) -53.2297 -DE/DX = 0.0 ! ! D140 D(16,15,19,18) -0.5259 -DE/DX = 0.0 ! ! D141 D(23,15,19,18) 179.0131 -DE/DX = 0.0 ! ! D142 D(2,16,17,1) -0.0016 -DE/DX = 0.0 ! ! D143 D(2,16,17,5) -54.6925 -DE/DX = 0.0 ! ! D144 D(2,16,17,6) -25.5488 -DE/DX = 0.0 ! ! D145 D(2,16,17,11) -77.1591 -DE/DX = 0.0 ! ! D146 D(2,16,17,12) -25.0754 -DE/DX = 0.0 ! ! D147 D(2,16,17,18) 81.1783 -DE/DX = 0.0 ! ! D148 D(2,16,17,21) -127.1007 -DE/DX = 0.0 ! ! D149 D(3,16,17,1) 25.5399 -DE/DX = 0.0 ! ! D150 D(3,16,17,5) -29.1509 -DE/DX = 0.0 ! ! D151 D(3,16,17,6) -0.0073 -DE/DX = 0.0 ! ! D152 D(3,16,17,11) -51.6175 -DE/DX = 0.0 ! ! D153 D(3,16,17,12) 0.4662 -DE/DX = 0.0 ! ! D154 D(3,16,17,18) 106.7198 -DE/DX = 0.0 ! ! D155 D(3,16,17,21) -101.5592 -DE/DX = 0.0 ! ! D156 D(4,16,17,1) 54.6864 -DE/DX = 0.0 ! ! D157 D(4,16,17,5) -0.0045 -DE/DX = 0.0 ! ! D158 D(4,16,17,6) 29.1392 -DE/DX = 0.0 ! ! D159 D(4,16,17,11) -22.471 -DE/DX = 0.0 ! ! D160 D(4,16,17,12) 29.6127 -DE/DX = 0.0 ! ! D161 D(4,16,17,18) 135.8663 -DE/DX = 0.0 ! ! D162 D(4,16,17,21) -72.4127 -DE/DX = 0.0 ! ! D163 D(9,16,17,1) 25.0593 -DE/DX = 0.0 ! ! D164 D(9,16,17,5) -29.6316 -DE/DX = 0.0 ! ! D165 D(9,16,17,6) -0.4879 -DE/DX = 0.0 ! ! D166 D(9,16,17,11) -52.0981 -DE/DX = 0.0 ! ! D167 D(9,16,17,12) -0.0144 -DE/DX = 0.0 ! ! D168 D(9,16,17,18) 106.2392 -DE/DX = 0.0 ! ! D169 D(9,16,17,21) -102.0398 -DE/DX = 0.0 ! ! D170 D(10,16,17,1) 77.1502 -DE/DX = 0.0 ! ! D171 D(10,16,17,5) 22.4593 -DE/DX = 0.0 ! ! D172 D(10,16,17,6) 51.603 -DE/DX = 0.0 ! ! D173 D(10,16,17,11) -0.0073 -DE/DX = 0.0 ! ! D174 D(10,16,17,12) 52.0764 -DE/DX = 0.0 ! ! D175 D(10,16,17,18) 158.3301 -DE/DX = 0.0 ! ! D176 D(10,16,17,21) -49.9489 -DE/DX = 0.0 ! ! D177 D(15,16,17,1) -81.1788 -DE/DX = 0.0 ! ! D178 D(15,16,17,5) -135.8697 -DE/DX = 0.0 ! ! D179 D(15,16,17,6) -106.726 -DE/DX = 0.0 ! ! D180 D(15,16,17,11) -158.3363 -DE/DX = 0.0 ! ! D181 D(15,16,17,12) -106.2526 -DE/DX = 0.0 ! ! D182 D(15,16,17,18) 0.0011 -DE/DX = 0.0 ! ! D183 D(15,16,17,21) 151.7221 -DE/DX = 0.0 ! ! D184 D(20,16,17,1) 127.0871 -DE/DX = 0.0 ! ! D185 D(20,16,17,5) 72.3962 -DE/DX = 0.0 ! ! D186 D(20,16,17,6) 101.5399 -DE/DX = 0.0 ! ! D187 D(20,16,17,11) 49.9297 -DE/DX = 0.0 ! ! D188 D(20,16,17,12) 102.0134 -DE/DX = 0.0 ! ! D189 D(20,16,17,18) -151.733 -DE/DX = 0.0 ! ! D190 D(20,16,17,21) -0.012 -DE/DX = 0.0 ! ! D191 D(1,17,18,19) 86.9663 -DE/DX = 0.0 ! ! D192 D(1,17,18,22) -93.6161 -DE/DX = 0.0 ! ! D193 D(5,17,18,19) 107.9464 -DE/DX = 0.0 ! ! D194 D(5,17,18,22) -72.636 -DE/DX = 0.0 ! ! D195 D(11,17,18,19) 138.9217 -DE/DX = 0.0 ! ! D196 D(11,17,18,22) -41.6606 -DE/DX = 0.0 ! ! D197 D(12,17,18,19) 134.8996 -DE/DX = 0.0 ! ! D198 D(12,17,18,22) -45.6828 -DE/DX = 0.0 ! ! D199 D(16,17,18,19) -0.3245 -DE/DX = 0.0 ! ! D200 D(16,17,18,22) 179.0931 -DE/DX = 0.0 ! ! D201 D(21,17,18,19) -153.9625 -DE/DX = 0.0 ! ! D202 D(21,17,18,22) 25.4552 -DE/DX = 0.0 ! ! D203 D(6,18,19,15) 53.2215 -DE/DX = 0.0 ! ! D204 D(17,18,19,15) 0.5266 -DE/DX = 0.0 ! ! 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 14:26:30 2012.