Entering Link 1 = C:\G09W\l1.exe PID= 2856. 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\sl2010\Desktop\Module 3\DielsAlder\OPT_FREQ_EXO_AM1_SL2010 .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 -1.35328 1.34299 0.11308 C -1.00052 0.75402 1.43858 C -0.99043 -0.76938 1.42881 C -1.31455 -1.34676 0.08857 C -2.33937 -0.69117 -0.67031 C -2.35601 0.67506 -0.65933 H -1.236 2.43424 0.01768 H 0.00134 1.14102 1.77068 H 0.01086 -1.14686 1.77262 H -1.19564 -2.43882 -0.00604 H -3.00886 -1.28209 -1.31011 H -3.03825 1.25906 -1.29227 H -1.75188 1.11778 2.1926 H -1.74938 -1.15234 2.1652 C 1.43636 1.14756 -0.23987 C 0.27366 0.72394 -1.06158 C 0.27485 -0.72752 -1.05398 C 1.44657 -1.13476 -0.23013 O 2.10366 0.01048 0.25588 H 0.00871 1.30889 -1.94801 H 0.03562 -1.31471 -1.94808 O 1.92452 -2.20672 0.10728 O 1.90429 2.22499 0.09468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4927 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4312 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1017 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.4707 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.5235 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1242 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.1249 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4949 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.124 calculate D2E/DX2 analytically ! ! R11 R(3,14) 1.1247 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.4339 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.1026 calculate D2E/DX2 analytically ! ! R14 R(4,17) 2.0531 calculate D2E/DX2 analytically ! ! R15 R(4,21) 2.4437 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.3664 calculate D2E/DX2 analytically ! ! R17 R(5,11) 1.0985 calculate D2E/DX2 analytically ! ! R18 R(5,17) 2.6425 calculate D2E/DX2 analytically ! ! R19 R(6,12) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.6607 calculate D2E/DX2 analytically ! ! R21 R(7,16) 2.5237 calculate D2E/DX2 analytically ! ! R22 R(8,15) 2.4701 calculate D2E/DX2 analytically ! ! R23 R(9,18) 2.4642 calculate D2E/DX2 analytically ! ! R24 R(10,17) 2.4878 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4854 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.4085 calculate D2E/DX2 analytically ! ! R27 R(15,23) 1.2214 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.4515 calculate D2E/DX2 analytically ! ! R29 R(16,20) 1.0946 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.4891 calculate D2E/DX2 analytically ! ! R31 R(17,21) 1.0961 calculate D2E/DX2 analytically ! ! R32 R(18,19) 1.407 calculate D2E/DX2 analytically ! ! R33 R(18,22) 1.2212 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.4306 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.2676 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 101.3791 calculate D2E/DX2 analytically ! ! A4 A(2,1,20) 127.2315 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 119.3499 calculate D2E/DX2 analytically ! ! A6 A(6,1,20) 85.9605 calculate D2E/DX2 analytically ! ! A7 A(7,1,20) 83.2662 calculate D2E/DX2 analytically ! ! A8 A(1,2,3) 112.9798 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 109.6998 calculate D2E/DX2 analytically ! ! A10 A(1,2,13) 108.045 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.891 calculate D2E/DX2 analytically ! ! A12 A(3,2,13) 109.395 calculate D2E/DX2 analytically ! ! A13 A(8,2,13) 106.6142 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 112.9883 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.8626 calculate D2E/DX2 analytically ! ! A16 A(2,3,14) 109.3793 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 109.7359 calculate D2E/DX2 analytically ! ! A18 A(4,3,14) 108.0106 calculate D2E/DX2 analytically ! ! A19 A(9,3,14) 106.6497 calculate D2E/DX2 analytically ! ! A20 A(3,4,5) 116.9283 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 115.8553 calculate D2E/DX2 analytically ! ! A22 A(3,4,17) 102.3915 calculate D2E/DX2 analytically ! ! A23 A(3,4,21) 128.4872 calculate D2E/DX2 analytically ! ! A24 A(5,4,10) 118.9815 calculate D2E/DX2 analytically ! ! A25 A(5,4,21) 87.0079 calculate D2E/DX2 analytically ! ! A26 A(10,4,21) 83.2172 calculate D2E/DX2 analytically ! ! A27 A(4,5,6) 117.4918 calculate D2E/DX2 analytically ! ! A28 A(4,5,11) 119.8605 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 122.3523 calculate D2E/DX2 analytically ! ! A30 A(6,5,17) 91.5451 calculate D2E/DX2 analytically ! ! A31 A(11,5,17) 120.7284 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 117.5461 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 119.8623 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 122.3042 calculate D2E/DX2 analytically ! ! A35 A(5,6,16) 90.2933 calculate D2E/DX2 analytically ! ! A36 A(12,6,16) 121.1217 calculate D2E/DX2 analytically ! ! A37 A(2,8,15) 106.1528 calculate D2E/DX2 analytically ! ! A38 A(3,9,18) 105.5918 calculate D2E/DX2 analytically ! ! A39 A(8,15,16) 89.7005 calculate D2E/DX2 analytically ! ! A40 A(8,15,19) 89.2329 calculate D2E/DX2 analytically ! ! A41 A(8,15,23) 90.1121 calculate D2E/DX2 analytically ! ! A42 A(16,15,19) 109.5902 calculate D2E/DX2 analytically ! ! A43 A(16,15,23) 134.6665 calculate D2E/DX2 analytically ! ! A44 A(19,15,23) 115.7361 calculate D2E/DX2 analytically ! ! A45 A(1,16,15) 102.293 calculate D2E/DX2 analytically ! ! A46 A(1,16,17) 107.0071 calculate D2E/DX2 analytically ! ! A47 A(6,16,7) 49.9525 calculate D2E/DX2 analytically ! ! A48 A(6,16,15) 134.0437 calculate D2E/DX2 analytically ! ! A49 A(6,16,17) 88.9486 calculate D2E/DX2 analytically ! ! A50 A(6,16,20) 83.8584 calculate D2E/DX2 analytically ! ! A51 A(7,16,15) 92.2001 calculate D2E/DX2 analytically ! ! A52 A(7,16,17) 132.5272 calculate D2E/DX2 analytically ! ! A53 A(7,16,20) 80.756 calculate D2E/DX2 analytically ! ! A54 A(15,16,17) 106.358 calculate D2E/DX2 analytically ! ! A55 A(15,16,20) 119.0151 calculate D2E/DX2 analytically ! ! A56 A(17,16,20) 122.6046 calculate D2E/DX2 analytically ! ! A57 A(4,17,16) 107.6918 calculate D2E/DX2 analytically ! ! A58 A(4,17,18) 102.6371 calculate D2E/DX2 analytically ! ! A59 A(5,17,10) 50.4715 calculate D2E/DX2 analytically ! ! A60 A(5,17,16) 89.209 calculate D2E/DX2 analytically ! ! A61 A(5,17,18) 134.5773 calculate D2E/DX2 analytically ! ! A62 A(5,17,21) 84.8293 calculate D2E/DX2 analytically ! ! A63 A(10,17,16) 133.598 calculate D2E/DX2 analytically ! ! A64 A(10,17,18) 92.5176 calculate D2E/DX2 analytically ! ! A65 A(10,17,21) 81.1463 calculate D2E/DX2 analytically ! ! A66 A(16,17,18) 106.0826 calculate D2E/DX2 analytically ! ! A67 A(16,17,21) 122.0899 calculate D2E/DX2 analytically ! ! A68 A(18,17,21) 118.4579 calculate D2E/DX2 analytically ! ! A69 A(9,18,17) 89.5728 calculate D2E/DX2 analytically ! ! A70 A(9,18,19) 89.7338 calculate D2E/DX2 analytically ! ! A71 A(9,18,22) 89.9521 calculate D2E/DX2 analytically ! ! A72 A(17,18,19) 109.6318 calculate D2E/DX2 analytically ! ! A73 A(17,18,22) 134.4962 calculate D2E/DX2 analytically ! ! A74 A(19,18,22) 115.8664 calculate D2E/DX2 analytically ! ! A75 A(15,19,18) 108.3172 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 37.8343 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 160.8157 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -83.3315 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -171.4767 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -48.4953 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 67.3575 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -65.0638 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 57.9176 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) 173.7704 calculate D2E/DX2 analytically ! ! D10 D(20,1,2,3) -69.3072 calculate D2E/DX2 analytically ! ! D11 D(20,1,2,8) 53.6743 calculate D2E/DX2 analytically ! ! D12 D(20,1,2,13) 169.527 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) -39.9477 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 146.0673 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,5) 170.2937 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,12) -3.6913 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,5) 90.3473 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,12) -83.6378 calculate D2E/DX2 analytically ! ! D19 D(2,1,16,15) -50.7799 calculate D2E/DX2 analytically ! ! D20 D(2,1,16,17) 60.8173 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) 0.9194 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,9) 123.8262 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,14) -119.4293 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) -121.9558 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) 0.951 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,14) 117.6955 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,4) 121.3171 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,9) -115.776 calculate D2E/DX2 analytically ! ! D29 D(13,2,3,14) 0.9684 calculate D2E/DX2 analytically ! ! D30 D(1,2,8,15) -41.2123 calculate D2E/DX2 analytically ! ! D31 D(3,2,8,15) 83.5751 calculate D2E/DX2 analytically ! ! D32 D(13,2,8,15) -157.9683 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -39.2716 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,10) 172.51 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,17) 65.23 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,21) 69.9403 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -162.2489 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 49.5328 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) -57.7473 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,21) -53.037 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,5) 81.856 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,10) -66.3624 calculate D2E/DX2 analytically ! ! D43 D(14,3,4,17) -173.6425 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,21) -168.9322 calculate D2E/DX2 analytically ! ! D45 D(2,3,9,18) -84.4789 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,18) 40.3246 calculate D2E/DX2 analytically ! ! D47 D(14,3,9,18) 157.0781 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,6) 40.6761 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,11) -145.4183 calculate D2E/DX2 analytically ! ! D50 D(10,4,5,6) -172.1308 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,11) 1.7749 calculate D2E/DX2 analytically ! ! D52 D(21,4,5,6) -91.5786 calculate D2E/DX2 analytically ! ! D53 D(21,4,5,11) 82.3271 calculate D2E/DX2 analytically ! ! D54 D(3,4,17,16) -61.3197 calculate D2E/DX2 analytically ! ! D55 D(3,4,17,18) 50.3658 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,1) -0.2666 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,12) 173.5612 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,16) 45.6276 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,1) -174.0096 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,12) -0.1818 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,16) -128.1154 calculate D2E/DX2 analytically ! ! D62 D(17,5,6,1) -45.5352 calculate D2E/DX2 analytically ! ! D63 D(17,5,6,12) 128.2927 calculate D2E/DX2 analytically ! ! D64 D(17,5,6,16) 0.359 calculate D2E/DX2 analytically ! ! D65 D(6,5,17,10) 154.2375 calculate D2E/DX2 analytically ! ! D66 D(6,5,17,16) -0.6582 calculate D2E/DX2 analytically ! ! D67 D(6,5,17,18) 111.3873 calculate D2E/DX2 analytically ! ! D68 D(6,5,17,21) -122.9832 calculate D2E/DX2 analytically ! ! D69 D(11,5,17,10) -76.061 calculate D2E/DX2 analytically ! ! D70 D(11,5,17,16) 129.0433 calculate D2E/DX2 analytically ! ! D71 D(11,5,17,18) -118.9112 calculate D2E/DX2 analytically ! ! D72 D(11,5,17,21) 6.7183 calculate D2E/DX2 analytically ! ! D73 D(5,6,16,7) -154.6237 calculate D2E/DX2 analytically ! ! D74 D(5,6,16,15) -112.624 calculate D2E/DX2 analytically ! ! D75 D(5,6,16,17) -0.6535 calculate D2E/DX2 analytically ! ! D76 D(5,6,16,20) 122.3039 calculate D2E/DX2 analytically ! ! D77 D(12,6,16,7) 76.5206 calculate D2E/DX2 analytically ! ! D78 D(12,6,16,15) 118.5203 calculate D2E/DX2 analytically ! ! D79 D(12,6,16,17) -129.5092 calculate D2E/DX2 analytically ! ! D80 D(12,6,16,20) -6.5518 calculate D2E/DX2 analytically ! ! D81 D(2,8,15,16) 4.3855 calculate D2E/DX2 analytically ! ! D82 D(2,8,15,19) -105.211 calculate D2E/DX2 analytically ! ! D83 D(2,8,15,23) 139.052 calculate D2E/DX2 analytically ! ! D84 D(3,9,18,17) -4.6162 calculate D2E/DX2 analytically ! ! D85 D(3,9,18,19) 105.0186 calculate D2E/DX2 analytically ! ! D86 D(3,9,18,22) -139.1144 calculate D2E/DX2 analytically ! ! D87 D(8,15,16,1) 22.3791 calculate D2E/DX2 analytically ! ! D88 D(8,15,16,6) 15.2051 calculate D2E/DX2 analytically ! ! D89 D(8,15,16,7) 46.0424 calculate D2E/DX2 analytically ! ! D90 D(8,15,16,17) -89.7034 calculate D2E/DX2 analytically ! ! D91 D(8,15,16,20) 126.6892 calculate D2E/DX2 analytically ! ! D92 D(19,15,16,1) 111.4583 calculate D2E/DX2 analytically ! ! D93 D(19,15,16,6) 104.2843 calculate D2E/DX2 analytically ! ! D94 D(19,15,16,7) 135.1216 calculate D2E/DX2 analytically ! ! D95 D(19,15,16,17) -0.6243 calculate D2E/DX2 analytically ! ! D96 D(19,15,16,20) -144.2317 calculate D2E/DX2 analytically ! ! D97 D(23,15,16,1) -67.4826 calculate D2E/DX2 analytically ! ! D98 D(23,15,16,6) -74.6566 calculate D2E/DX2 analytically ! ! D99 D(23,15,16,7) -43.8193 calculate D2E/DX2 analytically ! ! D100 D(23,15,16,17) -179.5651 calculate D2E/DX2 analytically ! ! D101 D(23,15,16,20) 36.8275 calculate D2E/DX2 analytically ! ! D102 D(8,15,19,18) 90.7178 calculate D2E/DX2 analytically ! ! D103 D(16,15,19,18) 1.3087 calculate D2E/DX2 analytically ! ! D104 D(23,15,19,18) -179.5275 calculate D2E/DX2 analytically ! ! D105 D(1,16,17,4) 0.2883 calculate D2E/DX2 analytically ! ! D106 D(1,16,17,5) 27.5594 calculate D2E/DX2 analytically ! ! D107 D(1,16,17,10) 0.6958 calculate D2E/DX2 analytically ! ! D108 D(1,16,17,18) -109.0383 calculate D2E/DX2 analytically ! ! D109 D(1,16,17,21) 110.9533 calculate D2E/DX2 analytically ! ! D110 D(6,16,17,4) -26.9331 calculate D2E/DX2 analytically ! ! D111 D(6,16,17,5) 0.3379 calculate D2E/DX2 analytically ! ! D112 D(6,16,17,10) -26.5257 calculate D2E/DX2 analytically ! ! D113 D(6,16,17,18) -136.2598 calculate D2E/DX2 analytically ! ! D114 D(6,16,17,21) 83.7319 calculate D2E/DX2 analytically ! ! D115 D(7,16,17,4) 0.1861 calculate D2E/DX2 analytically ! ! D116 D(7,16,17,5) 27.4571 calculate D2E/DX2 analytically ! ! D117 D(7,16,17,10) 0.5935 calculate D2E/DX2 analytically ! ! D118 D(7,16,17,18) -109.1406 calculate D2E/DX2 analytically ! ! D119 D(7,16,17,21) 110.8511 calculate D2E/DX2 analytically ! ! D120 D(15,16,17,4) 109.0612 calculate D2E/DX2 analytically ! ! D121 D(15,16,17,5) 136.3323 calculate D2E/DX2 analytically ! ! D122 D(15,16,17,10) 109.4687 calculate D2E/DX2 analytically ! ! D123 D(15,16,17,18) -0.2654 calculate D2E/DX2 analytically ! ! D124 D(15,16,17,21) -140.2738 calculate D2E/DX2 analytically ! ! D125 D(20,16,17,4) -108.9569 calculate D2E/DX2 analytically ! ! D126 D(20,16,17,5) -81.6859 calculate D2E/DX2 analytically ! ! D127 D(20,16,17,10) -108.5495 calculate D2E/DX2 analytically ! ! D128 D(20,16,17,18) 141.7164 calculate D2E/DX2 analytically ! ! D129 D(20,16,17,21) 1.7081 calculate D2E/DX2 analytically ! ! D130 D(4,17,18,9) -22.2365 calculate D2E/DX2 analytically ! ! D131 D(4,17,18,19) -111.8015 calculate D2E/DX2 analytically ! ! D132 D(4,17,18,22) 67.2765 calculate D2E/DX2 analytically ! ! D133 D(5,17,18,9) -14.661 calculate D2E/DX2 analytically ! ! D134 D(5,17,18,19) -104.226 calculate D2E/DX2 analytically ! ! D135 D(5,17,18,22) 74.852 calculate D2E/DX2 analytically ! ! D136 D(10,17,18,9) -46.3333 calculate D2E/DX2 analytically ! ! D137 D(10,17,18,19) -135.8983 calculate D2E/DX2 analytically ! ! D138 D(10,17,18,22) 43.1797 calculate D2E/DX2 analytically ! ! D139 D(16,17,18,9) 90.6413 calculate D2E/DX2 analytically ! ! D140 D(16,17,18,19) 1.0763 calculate D2E/DX2 analytically ! ! D141 D(16,17,18,22) -179.8457 calculate D2E/DX2 analytically ! ! D142 D(21,17,18,9) -127.6251 calculate D2E/DX2 analytically ! ! D143 D(21,17,18,19) 142.8099 calculate D2E/DX2 analytically ! ! D144 D(21,17,18,22) -38.1121 calculate D2E/DX2 analytically ! ! D145 D(9,18,19,15) -90.9326 calculate D2E/DX2 analytically ! ! D146 D(17,18,19,15) -1.4812 calculate D2E/DX2 analytically ! ! D147 D(22,18,19,15) 179.2497 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353281 1.342994 0.113079 2 6 0 -1.000518 0.754018 1.438584 3 6 0 -0.990434 -0.769382 1.428806 4 6 0 -1.314549 -1.346763 0.088568 5 6 0 -2.339372 -0.691173 -0.670312 6 6 0 -2.356010 0.675063 -0.659333 7 1 0 -1.235999 2.434238 0.017676 8 1 0 0.001342 1.141016 1.770679 9 1 0 0.010862 -1.146861 1.772615 10 1 0 -1.195636 -2.438820 -0.006040 11 1 0 -3.008859 -1.282090 -1.310113 12 1 0 -3.038247 1.259055 -1.292271 13 1 0 -1.751879 1.117777 2.192599 14 1 0 -1.749382 -1.152344 2.165198 15 6 0 1.436362 1.147564 -0.239869 16 6 0 0.273660 0.723939 -1.061584 17 6 0 0.274852 -0.727515 -1.053979 18 6 0 1.446572 -1.134764 -0.230129 19 8 0 2.103660 0.010481 0.255878 20 1 0 0.008706 1.308891 -1.948010 21 1 0 0.035619 -1.314708 -1.948076 22 8 0 1.924524 -2.206722 0.107283 23 8 0 1.904288 2.224986 0.094683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492748 0.000000 3 C 2.514941 1.523465 0.000000 4 C 2.690148 2.516831 1.494877 0.000000 5 C 2.392470 2.885923 2.496407 1.433862 0.000000 6 C 1.431160 2.498969 2.882975 2.394113 1.366381 7 H 1.101667 2.213045 3.509241 3.782481 3.385108 8 H 2.150218 1.124179 2.179476 3.278736 3.846335 9 H 3.288514 2.178946 1.123961 2.152368 3.420401 10 H 3.786972 3.509875 2.210863 1.102579 2.191725 11 H 3.414305 3.966674 3.440725 2.197994 1.098518 12 H 2.195715 3.444557 3.963881 3.415866 2.163018 13 H 2.129321 1.124901 2.173602 3.269887 3.437107 14 H 3.254965 2.173242 1.124693 2.130556 2.932726 15 C 2.818665 2.985041 3.514043 3.727875 4.221659 16 C 2.100000 2.806292 3.167015 2.851853 2.997261 17 C 2.880946 3.167709 2.786920 2.053065 2.642478 18 C 3.754498 3.512883 2.970617 2.787526 3.837174 19 O 3.707617 3.404051 3.399612 3.681611 4.592459 20 H 2.470680 3.577071 4.089057 3.598771 3.338598 21 H 3.638789 4.101545 3.571204 2.443747 2.768042 22 O 4.831617 4.369693 3.508468 3.351339 4.591552 23 O 3.374908 3.522459 4.373276 4.808153 5.205560 6 7 8 9 10 6 C 0.000000 7 H 2.192593 0.000000 8 H 3.417481 2.505285 0.000000 9 H 3.851735 4.178366 2.287898 0.000000 10 H 3.386669 4.873283 4.171896 2.507670 0.000000 11 H 2.163371 4.326332 4.942068 4.317431 2.515235 12 H 1.098683 2.518951 4.316792 4.947628 4.327110 13 H 2.948641 2.594126 1.803425 2.900384 4.218151 14 H 3.418390 4.211767 2.912075 1.803499 2.583782 15 C 3.844645 2.977142 2.470147 3.368461 4.454687 16 C 2.660706 2.523687 2.875730 3.406118 3.643631 17 C 3.007392 3.664396 3.397780 2.869700 2.487785 18 C 4.233122 4.471618 3.357245 2.464223 2.955003 19 O 4.600863 4.133359 2.827096 2.831914 4.117406 20 H 2.766642 2.584496 3.722484 4.458001 4.389422 21 H 3.367482 4.419931 4.456556 3.724557 2.559516 22 O 5.216834 5.615643 4.203911 2.749316 3.130832 23 O 4.595752 3.148193 2.757745 4.215432 5.600961 11 12 13 14 15 11 H 0.000000 12 H 2.541378 0.000000 13 H 4.428132 3.717394 0.000000 14 H 3.698770 4.407960 2.270288 0.000000 15 C 5.177705 4.598055 4.010320 4.606831 0.000000 16 C 3.854977 3.362781 3.853261 4.245616 1.485446 17 C 3.340047 3.870383 4.248883 3.826369 2.351128 18 C 4.586822 5.193469 4.601482 3.993998 2.282372 19 O 5.500992 5.513158 4.454455 4.454615 1.408549 20 H 4.028125 3.117114 4.503424 5.105588 2.232034 21 H 3.110773 4.062387 5.124190 4.486827 3.307996 22 O 5.215575 6.212846 5.377432 4.341004 3.407353 23 O 6.197745 5.223535 4.358293 5.389127 1.221359 16 17 18 19 20 16 C 0.000000 17 C 1.451474 0.000000 18 C 2.349855 1.489130 0.000000 19 O 2.365085 2.367467 1.406966 0.000000 20 H 1.094587 2.239883 3.315120 3.306331 0.000000 21 H 2.235758 1.096101 2.230361 3.300050 2.623737 22 O 3.560952 2.501600 1.221220 2.229385 4.500458 23 O 2.499809 3.562548 3.406307 2.229297 2.933438 21 22 23 21 H 0.000000 22 O 2.930555 0.000000 23 O 4.493798 4.431772 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 -1.353281 1.342994 0.113079 2 6 0 -1.000518 0.754018 1.438584 3 6 0 -0.990434 -0.769382 1.428806 4 6 0 -1.314549 -1.346763 0.088568 5 6 0 -2.339372 -0.691173 -0.670312 6 6 0 -2.356010 0.675063 -0.659333 7 1 0 -1.235999 2.434238 0.017676 8 1 0 0.001342 1.141016 1.770679 9 1 0 0.010862 -1.146861 1.772615 10 1 0 -1.195636 -2.438820 -0.006040 11 1 0 -3.008859 -1.282090 -1.310113 12 1 0 -3.038247 1.259055 -1.292271 13 1 0 -1.751879 1.117777 2.192599 14 1 0 -1.749382 -1.152344 2.165198 15 6 0 1.436362 1.147564 -0.239869 16 6 0 0.273660 0.723939 -1.061584 17 6 0 0.274852 -0.727515 -1.053979 18 6 0 1.446572 -1.134764 -0.230129 19 8 0 2.103660 0.010481 0.255878 20 1 0 0.008706 1.308891 -1.948010 21 1 0 0.035619 -1.314708 -1.948076 22 8 0 1.924524 -2.206722 0.107283 23 8 0 1.904288 2.224986 0.094683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2322682 0.8683861 0.6660987 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 469.7562874467 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) = -0.571512058555E-01 A.U. after 16 cycles Convg = 0.4921D-08 -V/T = 0.9988 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=1.29D-02 Max=1.01D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.62D-03 Max=3.20D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=7.09D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.51D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.62D-05 Max=3.84D-04 LinEq1: Iter= 5 NonCon= 40 RMS=5.37D-06 Max=1.02D-04 LinEq1: Iter= 6 NonCon= 4 RMS=1.27D-06 Max=1.93D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.46D-07 Max=2.60D-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 -- -1.55075 -1.45592 -1.44118 -1.36471 -1.22075 Alpha occ. eigenvalues -- -1.19352 -1.17386 -0.97124 -0.88389 -0.87735 Alpha occ. eigenvalues -- -0.83172 -0.80137 -0.67608 -0.66266 -0.65426 Alpha occ. eigenvalues -- -0.65283 -0.62923 -0.58827 -0.58298 -0.56506 Alpha occ. eigenvalues -- -0.55465 -0.54272 -0.53832 -0.52684 -0.52556 Alpha occ. eigenvalues -- -0.48271 -0.47288 -0.45367 -0.45305 -0.44618 Alpha occ. eigenvalues -- -0.42904 -0.42283 -0.36910 -0.35443 Alpha virt. eigenvalues -- -0.03099 -0.01280 0.02961 0.05655 0.06568 Alpha virt. eigenvalues -- 0.07012 0.09898 0.11083 0.11514 0.11801 Alpha virt. eigenvalues -- 0.12057 0.12452 0.12800 0.13371 0.14329 Alpha virt. eigenvalues -- 0.14509 0.14816 0.15227 0.15474 0.15551 Alpha virt. eigenvalues -- 0.15852 0.16122 0.16970 0.17841 0.18846 Alpha virt. eigenvalues -- 0.19781 0.22915 0.23309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.040409 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.157575 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.157025 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047979 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153552 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 0.863870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890411 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890954 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865293 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857669 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857495 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 0.897610 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898591 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.680891 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.222979 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.204628 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.682647 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 6.264341 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.839188 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.841158 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268177 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.269060 Mulliken atomic charges: 1 1 C -0.040409 2 C -0.157575 3 C -0.157025 4 C -0.047979 5 C -0.148498 6 C -0.153552 7 H 0.136130 8 H 0.109589 9 H 0.109046 10 H 0.134707 11 H 0.142331 12 H 0.142505 13 H 0.102390 14 H 0.101409 15 C 0.319109 16 C -0.222979 17 C -0.204628 18 C 0.317353 19 O -0.264341 20 H 0.160812 21 H 0.158842 22 O -0.268177 23 O -0.269060 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.095722 2 C 0.054404 3 C 0.053430 4 C 0.086728 5 C -0.006167 6 C -0.011047 15 C 0.319109 16 C -0.062167 17 C -0.045786 18 C 0.317353 19 O -0.264341 22 O -0.268177 23 O -0.269060 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.040409 2 C -0.157575 3 C -0.157025 4 C -0.047979 5 C -0.148498 6 C -0.153552 7 H 0.136130 8 H 0.109589 9 H 0.109046 10 H 0.134707 11 H 0.142331 12 H 0.142505 13 H 0.102390 14 H 0.101409 15 C 0.319109 16 C -0.222979 17 C -0.204628 18 C 0.317353 19 O -0.264341 20 H 0.160812 21 H 0.158842 22 O -0.268177 23 O -0.269060 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095722 2 C 0.054404 3 C 0.053430 4 C 0.086728 5 C -0.006167 6 C -0.011047 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 0.319109 16 C -0.062167 17 C -0.045786 18 C 0.317353 19 O -0.264341 20 H 0.000000 21 H 0.000000 22 O -0.268177 23 O -0.269060 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7386 Y= -0.0282 Z= -1.6442 Tot= 5.9696 N-N= 4.697562874467D+02 E-N=-8.418113244017D+02 KE=-4.711633488273D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.549 0.029 107.645 -0.146 0.468 51.057 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 0.027220676 -0.010345426 -0.019604733 2 6 -0.000012127 -0.000040059 -0.000020455 3 6 -0.000012186 0.000044528 -0.000007854 4 6 0.027121917 0.010543935 -0.019443359 5 6 -0.000027198 0.000007571 -0.000023189 6 6 -0.000032883 -0.000004080 -0.000013083 7 1 -0.000001475 0.000000425 -0.000005576 8 1 -0.000000316 0.000003562 0.000011591 9 1 -0.000006152 -0.000006374 -0.000000408 10 1 0.000000167 -0.000000168 -0.000005892 11 1 0.000002085 -0.000003915 -0.000003334 12 1 0.000001993 0.000004173 -0.000001627 13 1 0.000008070 -0.000003578 0.000006235 14 1 0.000007055 0.000002594 0.000009503 15 6 -0.000025320 0.000002868 -0.000016399 16 6 -0.027161212 0.010431126 0.019642573 17 6 -0.027081755 -0.010632199 0.019481215 18 6 -0.000013953 -0.000003849 0.000002467 19 8 0.000013004 -0.000006562 0.000001178 20 1 -0.000011929 -0.000012371 -0.000008202 21 1 -0.000006919 0.000009382 -0.000007704 22 8 0.000006738 0.000010321 0.000002195 23 8 0.000011719 -0.000001902 0.000004857 ------------------------------------------------------------------- Cartesian Forces: Max 0.027220676 RMS 0.008440344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011806713 RMS 0.001799810 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 --- -0.02811 -0.00012 0.00061 0.00209 0.00469 Eigenvalues --- 0.00568 0.00732 0.00823 0.00872 0.00984 Eigenvalues --- 0.01025 0.01213 0.01398 0.01546 0.01674 Eigenvalues --- 0.01693 0.01843 0.01918 0.01958 0.02222 Eigenvalues --- 0.02334 0.02755 0.02878 0.03105 0.03257 Eigenvalues --- 0.03433 0.03786 0.03970 0.03987 0.05206 Eigenvalues --- 0.05394 0.05896 0.05961 0.06418 0.07641 Eigenvalues --- 0.09365 0.10138 0.10410 0.11006 0.15298 Eigenvalues --- 0.22908 0.23720 0.25075 0.25769 0.27099 Eigenvalues --- 0.27505 0.29223 0.29779 0.30021 0.31056 Eigenvalues --- 0.32751 0.33602 0.34347 0.36123 0.36266 Eigenvalues --- 0.37353 0.37439 0.38826 0.42996 0.54425 Eigenvalues --- 0.64800 1.17115 1.17879 Eigenvectors required to have negative eigenvalues: R14 R4 R24 R15 R21 1 -0.39048 -0.36299 -0.22292 -0.21052 -0.20792 R5 R18 R20 D124 D128 1 -0.19388 -0.15335 -0.14361 0.12176 -0.11929 RFO step: Lambda0=1.586390181D-02 Lambda=-4.78821687D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.01861276 RMS(Int)= 0.00072349 Iteration 2 RMS(Cart)= 0.00052054 RMS(Int)= 0.00045169 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00045169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82089 0.00083 0.00000 0.00088 0.00043 2.82131 R2 2.70450 0.00182 0.00000 -0.01635 -0.01628 2.68822 R3 2.08185 0.00231 0.00000 0.00284 0.00287 2.08472 R4 3.96842 -0.01176 0.00000 -0.03539 -0.03539 3.93304 R5 4.66891 -0.00691 0.00000 -0.06896 -0.06895 4.59996 R6 2.87893 -0.00078 0.00000 -0.00130 -0.00152 2.87741 R7 2.12439 -0.00135 0.00000 -0.00083 -0.00080 2.12359 R8 2.12576 0.00000 0.00000 0.00086 0.00086 2.12662 R9 2.82491 0.00089 0.00000 -0.00915 -0.00901 2.81590 R10 2.12398 -0.00132 0.00000 -0.00010 -0.00001 2.12397 R11 2.12536 0.00000 0.00000 0.00188 0.00188 2.12725 R12 2.70961 0.00191 0.00000 -0.02920 -0.02840 2.68121 R13 2.08357 0.00232 0.00000 -0.00201 -0.00178 2.08180 R14 3.87973 -0.01181 0.00000 0.17398 0.17301 4.05274 R15 4.61801 -0.00686 0.00000 0.05779 0.05771 4.67573 R16 2.58209 -0.00130 0.00000 0.01427 0.01504 2.59713 R17 2.07590 0.00000 0.00000 0.00116 0.00116 2.07705 R18 4.99356 -0.00631 0.00000 0.03196 0.03198 5.02554 R19 2.07621 0.00000 0.00000 0.00048 0.00048 2.07669 R20 5.02801 -0.00634 0.00000 -0.04566 -0.04572 4.98229 R21 4.76908 -0.00593 0.00000 -0.04047 -0.04053 4.72855 R22 4.66790 -0.00367 0.00000 -0.05248 -0.05219 4.61572 R23 4.65671 -0.00366 0.00000 -0.02441 -0.02400 4.63271 R24 4.70123 -0.00589 0.00000 0.11530 0.11504 4.81627 R25 2.80709 0.00043 0.00000 0.00669 0.00666 2.81374 R26 2.66177 0.00008 0.00000 -0.00178 -0.00192 2.65985 R27 2.30803 0.00000 0.00000 -0.00045 -0.00045 2.30759 R28 2.74289 0.00203 0.00000 -0.02526 -0.02572 2.71717 R29 2.06847 0.00320 0.00000 0.00199 0.00192 2.07039 R30 2.81405 0.00045 0.00000 -0.00989 -0.00975 2.80430 R31 2.07133 0.00329 0.00000 -0.00576 -0.00549 2.06584 R32 2.65878 0.00007 0.00000 0.00514 0.00514 2.66392 R33 2.30777 -0.00001 0.00000 0.00018 0.00018 2.30795 A1 2.04955 -0.00025 0.00000 0.00774 0.00719 2.05674 A2 2.02925 -0.00079 0.00000 -0.00793 -0.00792 2.02134 A3 1.76940 0.00067 0.00000 0.00686 0.00707 1.77647 A4 2.22061 0.00206 0.00000 0.01382 0.01387 2.23447 A5 2.08305 -0.00092 0.00000 0.00130 0.00177 2.08482 A6 1.50029 0.00055 0.00000 0.00057 0.00069 1.50099 A7 1.45327 0.00086 0.00000 -0.01664 -0.01662 1.43665 A8 1.97187 -0.00049 0.00000 0.00341 0.00325 1.97512 A9 1.91462 0.00076 0.00000 0.00476 0.00474 1.91936 A10 1.88574 -0.00001 0.00000 -0.00465 -0.00467 1.88107 A11 1.91796 0.00033 0.00000 0.00148 0.00156 1.91952 A12 1.90930 0.00016 0.00000 -0.00218 -0.00214 1.90716 A13 1.86077 -0.00077 0.00000 -0.00336 -0.00329 1.85748 A14 1.97202 -0.00050 0.00000 0.00353 0.00367 1.97569 A15 1.91746 0.00031 0.00000 0.00221 0.00191 1.91938 A16 1.90903 0.00016 0.00000 -0.00139 -0.00145 1.90758 A17 1.91525 0.00077 0.00000 0.00370 0.00361 1.91887 A18 1.88514 0.00000 0.00000 -0.00442 -0.00435 1.88079 A19 1.86139 -0.00077 0.00000 -0.00422 -0.00402 1.85737 A20 2.04078 -0.00034 0.00000 0.02982 0.02809 2.06887 A21 2.02206 -0.00085 0.00000 0.00985 0.00760 2.02966 A22 1.78707 0.00067 0.00000 -0.03359 -0.03321 1.75386 A23 2.24252 0.00208 0.00000 -0.03717 -0.03750 2.20503 A24 2.07662 -0.00095 0.00000 0.01797 0.01601 2.09263 A25 1.51858 0.00054 0.00000 -0.04575 -0.04526 1.47331 A26 1.45241 0.00087 0.00000 -0.01461 -0.01382 1.43859 A27 2.05062 -0.00062 0.00000 0.00459 0.00440 2.05502 A28 2.09196 0.00095 0.00000 0.00611 0.00744 2.09940 A29 2.13545 -0.00040 0.00000 -0.01250 -0.01381 2.12164 A30 1.59776 0.00035 0.00000 -0.02966 -0.03011 1.56765 A31 2.10711 0.00112 0.00000 -0.02268 -0.02364 2.08347 A32 2.05157 -0.00067 0.00000 0.00354 0.00351 2.05508 A33 2.09199 0.00097 0.00000 0.00465 0.00449 2.09648 A34 2.13461 -0.00038 0.00000 -0.01038 -0.01042 2.12419 A35 1.57591 0.00035 0.00000 0.02185 0.02198 1.59790 A36 2.11397 0.00112 0.00000 -0.03906 -0.03905 2.07492 A37 1.85272 -0.00197 0.00000 -0.00660 -0.00679 1.84592 A38 1.84292 -0.00198 0.00000 0.01639 0.01617 1.85909 A39 1.56557 -0.00008 0.00000 0.01763 0.01767 1.58324 A40 1.55741 -0.00032 0.00000 0.00485 0.00485 1.56226 A41 1.57275 0.00049 0.00000 -0.01666 -0.01670 1.55605 A42 1.91271 0.00026 0.00000 -0.00239 -0.00260 1.91011 A43 2.35037 -0.00023 0.00000 -0.00133 -0.00119 2.34918 A44 2.01998 -0.00002 0.00000 0.00379 0.00386 2.02383 A45 1.78535 0.00051 0.00000 -0.01230 -0.01245 1.77290 A46 1.86763 0.00030 0.00000 0.01408 0.01394 1.88156 A47 0.87184 0.00172 0.00000 0.00581 0.00603 0.87786 A48 2.33950 0.00163 0.00000 -0.01123 -0.01139 2.32811 A49 1.55245 -0.00035 0.00000 0.00817 0.00775 1.56019 A50 1.46360 0.00057 0.00000 -0.01200 -0.01178 1.45183 A51 1.60920 0.00014 0.00000 -0.00974 -0.00989 1.59931 A52 2.31304 0.00127 0.00000 0.01924 0.01913 2.33217 A53 1.40946 0.00036 0.00000 -0.02921 -0.02904 1.38041 A54 1.85630 -0.00035 0.00000 -0.00128 -0.00081 1.85549 A55 2.07721 -0.00058 0.00000 0.00321 0.00291 2.08012 A56 2.13985 -0.00039 0.00000 0.01210 0.01178 2.15163 A57 1.87958 0.00032 0.00000 -0.01442 -0.01460 1.86498 A58 1.79136 0.00052 0.00000 -0.02970 -0.02959 1.76177 A59 0.88089 0.00176 0.00000 -0.01470 -0.01495 0.86594 A60 1.55699 -0.00036 0.00000 -0.00001 0.00028 1.55727 A61 2.34882 0.00165 0.00000 -0.03495 -0.03536 2.31345 A62 1.48055 0.00056 0.00000 -0.05138 -0.05050 1.43005 A63 2.33173 0.00130 0.00000 -0.02471 -0.02481 2.30691 A64 1.61474 0.00013 0.00000 -0.02823 -0.02851 1.58622 A65 1.41627 0.00034 0.00000 -0.04028 -0.03936 1.37691 A66 1.85149 -0.00036 0.00000 0.01062 0.01015 1.86164 A67 2.13087 -0.00043 0.00000 0.03457 0.03289 2.16376 A68 2.06748 -0.00061 0.00000 0.02567 0.02227 2.08975 A69 1.56334 -0.00008 0.00000 0.02355 0.02340 1.58674 A70 1.56615 -0.00032 0.00000 -0.02295 -0.02270 1.54345 A71 1.56996 0.00049 0.00000 -0.00560 -0.00577 1.56419 A72 1.91344 0.00026 0.00000 -0.00437 -0.00407 1.90937 A73 2.34740 -0.00023 0.00000 0.00562 0.00544 2.35284 A74 2.02225 -0.00003 0.00000 -0.00125 -0.00138 2.02087 A75 1.89049 0.00017 0.00000 -0.00239 -0.00256 1.88794 D1 0.66033 0.00219 0.00000 -0.00602 -0.00608 0.65426 D2 2.80676 0.00283 0.00000 0.00180 0.00178 2.80854 D3 -1.45441 0.00232 0.00000 -0.00223 -0.00221 -1.45662 D4 -2.99283 -0.00189 0.00000 -0.00356 -0.00358 -2.99641 D5 -0.84640 -0.00124 0.00000 0.00427 0.00428 -0.84213 D6 1.17561 -0.00176 0.00000 0.00023 0.00028 1.17589 D7 -1.13558 0.00052 0.00000 -0.00940 -0.00939 -1.14497 D8 1.01085 0.00116 0.00000 -0.00157 -0.00153 1.00932 D9 3.03287 0.00064 0.00000 -0.00561 -0.00553 3.02734 D10 -1.20964 0.00002 0.00000 -0.02500 -0.02516 -1.23480 D11 0.93679 0.00066 0.00000 -0.01717 -0.01730 0.91949 D12 2.95880 0.00014 0.00000 -0.02121 -0.02129 2.93751 D13 -0.69722 -0.00222 0.00000 0.02256 0.02256 -0.67466 D14 2.54935 -0.00142 0.00000 0.04599 0.04603 2.59538 D15 2.97219 0.00194 0.00000 0.02271 0.02279 2.99498 D16 -0.06443 0.00274 0.00000 0.04613 0.04626 -0.01816 D17 1.57686 0.00046 0.00000 0.04190 0.04201 1.61887 D18 -1.45975 0.00126 0.00000 0.06532 0.06548 -1.39428 D19 -0.88628 0.00019 0.00000 0.01764 0.01743 -0.86884 D20 1.06146 0.00012 0.00000 0.01613 0.01620 1.07766 D21 0.01605 0.00001 0.00000 -0.03904 -0.03878 -0.02274 D22 2.16117 0.00089 0.00000 -0.03013 -0.03005 2.13113 D23 -2.08444 0.00023 0.00000 -0.03477 -0.03465 -2.11909 D24 -2.12853 -0.00086 0.00000 -0.04871 -0.04841 -2.17694 D25 0.01660 0.00001 0.00000 -0.03980 -0.03967 -0.02307 D26 2.05417 -0.00065 0.00000 -0.04444 -0.04428 2.00989 D27 2.11738 -0.00021 0.00000 -0.04422 -0.04407 2.07331 D28 -2.02067 0.00066 0.00000 -0.03531 -0.03534 -2.05601 D29 0.01690 0.00000 0.00000 -0.03995 -0.03995 -0.02304 D30 -0.71929 0.00064 0.00000 0.00374 0.00378 -0.71551 D31 1.45866 0.00077 0.00000 0.01236 0.01228 1.47094 D32 -2.75707 0.00069 0.00000 0.00863 0.00868 -2.74839 D33 -0.68542 -0.00217 0.00000 0.06629 0.06691 -0.61851 D34 3.01087 0.00187 0.00000 -0.04000 -0.04029 2.97058 D35 1.13848 -0.00054 0.00000 0.00333 0.00310 1.14158 D36 1.22069 0.00000 0.00000 -0.00294 -0.00280 1.21789 D37 -2.83178 -0.00279 0.00000 0.05821 0.05912 -2.77265 D38 0.86451 0.00125 0.00000 -0.04808 -0.04807 0.81644 D39 -1.00788 -0.00116 0.00000 -0.00475 -0.00468 -1.01256 D40 -0.92567 -0.00062 0.00000 -0.01102 -0.01058 -0.93625 D41 1.42866 -0.00229 0.00000 0.06372 0.06440 1.49306 D42 -1.15824 0.00175 0.00000 -0.04257 -0.04279 -1.20104 D43 -3.03063 -0.00066 0.00000 0.00076 0.00060 -3.03004 D44 -2.94842 -0.00011 0.00000 -0.00551 -0.00531 -2.95373 D45 -1.47443 -0.00076 0.00000 0.01866 0.01879 -1.45565 D46 0.70380 -0.00064 0.00000 0.02719 0.02730 0.73109 D47 2.74153 -0.00067 0.00000 0.02154 0.02179 2.76332 D48 0.70993 0.00221 0.00000 -0.05319 -0.05407 0.65586 D49 -2.53803 0.00139 0.00000 -0.07256 -0.07367 -2.61169 D50 -3.00425 -0.00192 0.00000 0.05406 0.05453 -2.94972 D51 0.03098 -0.00275 0.00000 0.03469 0.03494 0.06592 D52 -1.59835 -0.00047 0.00000 0.00853 0.00886 -1.58949 D53 1.43688 -0.00130 0.00000 -0.01084 -0.01073 1.42615 D54 -1.07023 -0.00010 0.00000 0.01156 0.01137 -1.05886 D55 0.87905 -0.00016 0.00000 0.00522 0.00518 0.88423 D56 -0.00465 -0.00003 0.00000 0.01143 0.01137 0.00672 D57 3.02921 -0.00076 0.00000 -0.01162 -0.01151 3.01770 D58 0.79635 -0.00229 0.00000 0.02612 0.02599 0.82234 D59 -3.03704 0.00074 0.00000 0.03006 0.02983 -3.00721 D60 -0.00317 0.00000 0.00000 0.00702 0.00694 0.00377 D61 -2.23604 -0.00152 0.00000 0.04475 0.04444 -2.19159 D62 -0.79474 0.00228 0.00000 -0.03078 -0.03062 -0.82536 D63 2.23913 0.00154 0.00000 -0.05383 -0.05351 2.18562 D64 0.00627 0.00002 0.00000 -0.01609 -0.01601 -0.00974 D65 2.69195 0.00043 0.00000 0.00119 0.00078 2.69273 D66 -0.01149 -0.00001 0.00000 0.02950 0.02935 0.01786 D67 1.94408 -0.00027 0.00000 0.03152 0.03101 1.97509 D68 -2.14646 0.00043 0.00000 -0.00909 -0.00857 -2.15503 D69 -1.32752 0.00079 0.00000 -0.05035 -0.05007 -1.37758 D70 2.25223 0.00036 0.00000 -0.02204 -0.02150 2.23073 D71 -2.07539 0.00009 0.00000 -0.02002 -0.01983 -2.09522 D72 0.11726 0.00079 0.00000 -0.06063 -0.05941 0.05784 D73 -2.69869 -0.00042 0.00000 0.01309 0.01318 -2.68551 D74 -1.96566 0.00025 0.00000 0.02665 0.02687 -1.93879 D75 -0.01141 0.00000 0.00000 0.02910 0.02943 0.01802 D76 2.13461 -0.00041 0.00000 0.04128 0.04129 2.17589 D77 1.33554 -0.00077 0.00000 0.02847 0.02842 1.36395 D78 2.06857 -0.00010 0.00000 0.04203 0.04210 2.11067 D79 -2.26036 -0.00035 0.00000 0.04448 0.04466 -2.21570 D80 -0.11435 -0.00075 0.00000 0.05666 0.05652 -0.05783 D81 0.07654 0.00045 0.00000 0.00689 0.00682 0.08336 D82 -1.83628 0.00019 0.00000 0.00961 0.00961 -1.82667 D83 2.42692 0.00022 0.00000 0.00562 0.00555 2.43247 D84 -0.08057 -0.00045 0.00000 0.01114 0.01101 -0.06956 D85 1.83292 -0.00019 0.00000 0.00681 0.00660 1.83952 D86 -2.42800 -0.00021 0.00000 0.00566 0.00560 -2.42240 D87 0.39059 0.00048 0.00000 -0.00729 -0.00733 0.38326 D88 0.26538 0.00009 0.00000 -0.01279 -0.01302 0.25236 D89 0.80359 0.00141 0.00000 -0.00111 -0.00110 0.80249 D90 -1.56562 0.00007 0.00000 -0.01736 -0.01734 -1.58296 D91 2.21114 0.00192 0.00000 -0.04013 -0.04014 2.17100 D92 1.94531 0.00011 0.00000 0.00416 0.00408 1.94940 D93 1.82010 -0.00028 0.00000 -0.00133 -0.00161 1.81850 D94 2.35832 0.00104 0.00000 0.01035 0.01031 2.36863 D95 -0.01090 -0.00030 0.00000 -0.00590 -0.00593 -0.01682 D96 -2.51732 0.00155 0.00000 -0.02867 -0.02873 -2.54605 D97 -1.17779 -0.00013 0.00000 -0.00130 -0.00131 -1.17911 D98 -1.30300 -0.00052 0.00000 -0.00680 -0.00700 -1.31000 D99 -0.76479 0.00079 0.00000 0.00488 0.00492 -0.75987 D100 -3.13400 -0.00055 0.00000 -0.01137 -0.01132 3.13786 D101 0.64276 0.00130 0.00000 -0.03414 -0.03412 0.60864 D102 1.58332 0.00030 0.00000 0.01884 0.01878 1.60211 D103 0.02284 0.00050 0.00000 -0.00164 -0.00172 0.02112 D104 -3.13335 0.00069 0.00000 0.00263 0.00251 -3.13084 D105 0.00503 0.00000 0.00000 -0.01589 -0.01579 -0.01076 D106 0.48100 0.00098 0.00000 -0.01568 -0.01599 0.46501 D107 0.01214 0.00009 0.00000 -0.02822 -0.02792 -0.01578 D108 -1.90308 -0.00055 0.00000 0.01901 0.01922 -1.88386 D109 1.93650 0.00145 0.00000 -0.07948 -0.07994 1.85656 D110 -0.47007 -0.00097 0.00000 -0.01527 -0.01501 -0.48508 D111 0.00590 0.00001 0.00000 -0.01506 -0.01521 -0.00931 D112 -0.46296 -0.00088 0.00000 -0.02760 -0.02714 -0.49010 D113 -2.37818 -0.00152 0.00000 0.01963 0.02000 -2.35818 D114 1.46140 0.00048 0.00000 -0.07886 -0.07916 1.38224 D115 0.00325 -0.00007 0.00000 -0.02053 -0.02062 -0.01738 D116 0.47922 0.00090 0.00000 -0.02031 -0.02082 0.45840 D117 0.01036 0.00001 0.00000 -0.03285 -0.03276 -0.02240 D118 -1.90486 -0.00063 0.00000 0.01438 0.01439 -1.89047 D119 1.93472 0.00138 0.00000 -0.08412 -0.08477 1.84994 D120 1.90348 0.00056 0.00000 -0.02444 -0.02439 1.87909 D121 2.37945 0.00153 0.00000 -0.02423 -0.02459 2.35486 D122 1.91059 0.00064 0.00000 -0.03677 -0.03652 1.87407 D123 -0.00463 0.00000 0.00000 0.01046 0.01062 0.00599 D124 -2.44824 0.00201 0.00000 -0.08803 -0.08854 -2.53678 D125 -1.90166 -0.00146 0.00000 -0.00495 -0.00472 -1.90638 D126 -1.42569 -0.00049 0.00000 -0.00474 -0.00492 -1.43061 D127 -1.89455 -0.00138 0.00000 -0.01728 -0.01686 -1.91140 D128 2.47342 -0.00202 0.00000 0.02995 0.03029 2.50371 D129 0.02981 -0.00001 0.00000 -0.06854 -0.06887 -0.03906 D130 -0.38810 -0.00049 0.00000 -0.00372 -0.00349 -0.39159 D131 -1.95130 -0.00013 0.00000 0.01220 0.01230 -1.93900 D132 1.17420 0.00012 0.00000 0.01147 0.01154 1.18573 D133 -0.25588 -0.00006 0.00000 -0.01966 -0.01933 -0.27521 D134 -1.81909 0.00031 0.00000 -0.00374 -0.00354 -1.82263 D135 1.30641 0.00055 0.00000 -0.00446 -0.00431 1.30211 D136 -0.80867 -0.00143 0.00000 0.00877 0.00874 -0.79993 D137 -2.37187 -0.00106 0.00000 0.02469 0.02453 -2.34734 D138 0.75363 -0.00082 0.00000 0.02396 0.02377 0.77739 D139 1.58199 -0.00006 0.00000 -0.02785 -0.02792 1.55407 D140 0.01879 0.00031 0.00000 -0.01193 -0.01213 0.00665 D141 -3.13890 0.00055 0.00000 -0.01265 -0.01290 3.13139 D142 -2.22748 -0.00190 0.00000 0.07089 0.07150 -2.15597 D143 2.49250 -0.00154 0.00000 0.08681 0.08729 2.57980 D144 -0.66518 -0.00129 0.00000 0.08609 0.08653 -0.57865 D145 -1.58707 -0.00030 0.00000 -0.00837 -0.00828 -1.59536 D146 -0.02585 -0.00050 0.00000 0.00848 0.00857 -0.01728 D147 3.12850 -0.00069 0.00000 0.00897 0.00909 3.13759 Item Value Threshold Converged? Maximum Force 0.011807 0.000450 NO RMS Force 0.001800 0.000300 NO Maximum Displacement 0.095181 0.001800 NO RMS Displacement 0.018649 0.001200 NO Predicted change in Energy= 4.142962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343669 1.333131 0.103208 2 6 0 -0.991575 0.752998 1.433037 3 6 0 -0.983246 -0.769627 1.439088 4 6 0 -1.358186 -1.363901 0.125052 5 6 0 -2.338914 -0.705961 -0.661320 6 6 0 -2.335485 0.668349 -0.670100 7 1 0 -1.224694 2.425837 0.009077 8 1 0 0.006666 1.143787 1.770119 9 1 0 0.026974 -1.146752 1.756126 10 1 0 -1.208668 -2.450317 0.020394 11 1 0 -2.992803 -1.283904 -1.329525 12 1 0 -2.987880 1.243273 -1.342038 13 1 0 -1.747110 1.123279 2.180357 14 1 0 -1.717373 -1.142588 2.206641 15 6 0 1.423106 1.150130 -0.219760 16 6 0 0.270664 0.730777 -1.064180 17 6 0 0.286655 -0.706859 -1.084156 18 6 0 1.437486 -1.131280 -0.248914 19 8 0 2.088572 0.008522 0.265041 20 1 0 -0.006557 1.341016 -1.930845 21 1 0 -0.007938 -1.309132 -1.947610 22 8 0 1.908659 -2.207711 0.084108 23 8 0 1.881597 2.225814 0.132134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492974 0.000000 3 C 2.517156 1.522660 0.000000 4 C 2.697160 2.515251 1.490111 0.000000 5 C 2.394350 2.886211 2.500720 1.418835 0.000000 6 C 1.422546 2.497287 2.888771 2.391112 1.374342 7 H 1.103187 2.209162 3.509162 3.793861 3.391029 8 H 2.153567 1.123755 2.179602 3.295082 3.851651 9 H 3.280339 2.179651 1.123958 2.150866 3.411124 10 H 3.786761 3.507693 2.210933 1.101639 2.187457 11 H 3.408993 3.973113 3.459482 2.189558 1.099130 12 H 2.190944 3.453497 3.975549 3.406701 2.164266 13 H 2.126347 1.125357 2.171649 3.249862 3.430959 14 H 3.270056 2.172208 1.125690 2.123912 2.966843 15 C 2.791567 2.952988 3.496824 3.764948 4.218157 16 C 2.081273 2.798184 3.176453 2.907766 3.006062 17 C 2.868685 3.178257 2.825482 2.144619 2.659400 18 C 3.732578 3.504255 2.973229 2.830150 3.822587 19 O 3.682535 3.377242 3.379345 3.712585 4.579439 20 H 2.434195 3.554114 4.094531 3.656527 3.352864 21 H 3.601609 4.080282 3.565392 2.474288 2.729800 22 O 4.807865 4.358528 3.502452 3.374310 4.566486 23 O 3.346649 3.480898 4.346047 4.835525 5.199768 6 7 8 9 10 6 C 0.000000 7 H 2.187213 0.000000 8 H 3.415609 2.502233 0.000000 9 H 3.842184 4.169202 2.290672 0.000000 10 H 3.387119 4.876193 4.178057 2.497770 0.000000 11 H 2.162914 4.322064 4.949575 4.319618 2.523081 12 H 1.098935 2.516504 4.320038 4.939654 4.320234 13 H 2.945887 2.585350 1.801235 2.912110 4.210219 14 H 3.455024 4.219677 2.896614 1.801590 2.597809 15 C 3.816009 2.947989 2.442532 3.336012 4.466221 16 C 2.636514 2.502239 2.876374 3.396856 3.672068 17 C 2.989692 3.645973 3.413235 2.885851 2.548660 18 C 4.201354 4.450488 3.361499 2.451524 2.968925 19 O 4.569698 4.109338 2.808633 2.794312 4.120380 20 H 2.732373 2.534559 3.706240 4.447906 4.430193 21 H 3.310580 4.388521 4.454048 3.707458 2.572372 22 O 5.182017 5.594041 4.206275 2.731669 3.127402 23 O 4.566515 3.115155 2.714617 4.177461 5.606106 11 12 13 14 15 11 H 0.000000 12 H 2.527213 0.000000 13 H 4.434586 3.736466 0.000000 14 H 3.761802 4.460902 2.266214 0.000000 15 C 5.162979 4.552470 3.976374 4.583294 0.000000 16 C 3.844419 3.310281 3.840897 4.261462 1.488969 17 C 3.338867 3.819961 4.259419 3.877542 2.342458 18 C 4.562726 5.139775 4.596308 3.997876 2.281642 19 O 5.480271 5.466048 4.429851 4.424938 1.407532 20 H 4.021126 3.040482 4.469779 5.119958 2.237898 21 H 3.048292 3.970081 5.097201 4.495298 3.328863 22 O 5.184216 6.157863 5.371629 4.334483 3.406346 23 O 6.181775 5.181734 4.310257 5.348111 1.221122 16 17 18 19 20 16 C 0.000000 17 C 1.437864 0.000000 18 C 2.343799 1.483972 0.000000 19 O 2.365010 2.361992 1.409685 0.000000 20 H 1.095605 2.235318 3.320602 3.314667 0.000000 21 H 2.240379 1.093193 2.237510 3.320752 2.650201 22 O 3.554758 2.499658 1.221315 2.230873 4.507943 23 O 2.502280 3.552995 3.407714 2.230894 2.933236 21 22 23 21 H 0.000000 22 O 2.934052 0.000000 23 O 4.515697 4.433868 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 -1.322566 1.351101 0.094136 2 6 0 -0.974932 0.776622 1.427589 3 6 0 -0.985138 -0.745904 1.444982 4 6 0 -1.369889 -1.345316 0.136126 5 6 0 -2.344085 -0.681331 -0.653278 6 6 0 -2.323934 0.692731 -0.672316 7 1 0 -1.190476 2.441545 -0.008368 8 1 0 0.028661 1.157705 1.759860 9 1 0 0.021040 -1.132953 1.762915 10 1 0 -1.233822 -2.434223 0.039293 11 1 0 -3.006286 -1.256210 -1.315917 12 1 0 -2.970606 1.270557 -1.347291 13 1 0 -1.724420 1.161635 2.173552 14 1 0 -1.722232 -1.104167 2.216681 15 6 0 1.441131 1.131977 -0.232682 16 6 0 0.281997 0.720442 -1.071773 17 6 0 0.280437 -0.717391 -1.081054 18 6 0 1.427664 -1.149592 -0.244845 19 8 0 2.093601 -0.014025 0.259363 20 1 0 0.010515 1.327554 -1.942441 21 1 0 -0.023179 -1.322431 -1.939434 22 8 0 1.886349 -2.229183 0.095307 23 8 0 1.913386 2.204577 0.110311 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272317 0.8736677 0.6702181 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 470.0710941045 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) = -0.530071422374E-01 A.U. after 14 cycles Convg = 0.8764D-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 0.018182771 -0.006738901 -0.013881473 2 6 -0.000475695 0.000129004 0.000275554 3 6 -0.000496074 -0.000019970 0.000429853 4 6 0.019067127 0.007352569 -0.015050408 5 6 0.000173058 -0.000653514 0.000557198 6 6 0.000188145 0.001181051 0.000555074 7 1 -0.000073651 -0.000435967 -0.000028795 8 1 0.000191694 -0.000020569 -0.000063447 9 1 0.000228368 -0.000067499 -0.000057594 10 1 -0.000270143 0.000005784 0.000075077 11 1 0.000217265 -0.000258991 0.000093951 12 1 0.000087577 0.000084889 0.000009342 13 1 -0.000052369 -0.000018802 -0.000035390 14 1 0.000020483 0.000044061 0.000003136 15 6 0.000261833 0.000019706 0.000010773 16 6 -0.018765354 0.007000706 0.012820678 17 6 -0.018882318 -0.007431101 0.013872495 18 6 0.000276114 -0.000072000 0.000195520 19 8 -0.000055052 0.000028553 0.000088372 20 1 0.000238700 -0.000197647 0.000243153 21 1 -0.000180501 0.000067792 0.000059931 22 8 0.000091429 0.000012581 -0.000077746 23 8 0.000026595 -0.000011735 -0.000095255 ------------------------------------------------------------------- Cartesian Forces: Max 0.019067127 RMS 0.005881409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008105975 RMS 0.001225839 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 --- -0.02949 0.00045 0.00150 0.00209 0.00471 Eigenvalues --- 0.00568 0.00732 0.00823 0.00873 0.00987 Eigenvalues --- 0.01027 0.01210 0.01398 0.01546 0.01674 Eigenvalues --- 0.01692 0.01843 0.01918 0.01957 0.02216 Eigenvalues --- 0.02334 0.02755 0.02877 0.03102 0.03256 Eigenvalues --- 0.03433 0.03783 0.03965 0.03983 0.05206 Eigenvalues --- 0.05384 0.05895 0.05954 0.06413 0.07634 Eigenvalues --- 0.09359 0.10133 0.10405 0.10995 0.15292 Eigenvalues --- 0.22898 0.23711 0.25069 0.25764 0.27092 Eigenvalues --- 0.27503 0.29203 0.29766 0.30013 0.31048 Eigenvalues --- 0.32747 0.33596 0.34344 0.36119 0.36264 Eigenvalues --- 0.37349 0.37432 0.38809 0.42985 0.54417 Eigenvalues --- 0.64784 1.17114 1.17878 Eigenvectors required to have negative eigenvalues: R14 R4 R24 R21 R15 1 -0.38606 -0.36041 -0.22330 -0.20412 -0.20380 R5 R18 R20 D124 D128 1 -0.18902 -0.15060 -0.14039 0.12658 -0.11996 RFO step: Lambda0=8.527180410D-03 Lambda=-2.67475538D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.02181580 RMS(Int)= 0.00105188 Iteration 2 RMS(Cart)= 0.00074901 RMS(Int)= 0.00063665 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00063665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82131 0.00066 0.00000 -0.00517 -0.00540 2.81591 R2 2.68822 0.00062 0.00000 -0.03852 -0.03826 2.64996 R3 2.08472 0.00120 0.00000 -0.00016 0.00012 2.08485 R4 3.93304 -0.00782 0.00000 0.09518 0.09475 4.02779 R5 4.59996 -0.00473 0.00000 -0.02389 -0.02431 4.57565 R6 2.87741 -0.00038 0.00000 -0.00149 -0.00147 2.87594 R7 2.12359 -0.00071 0.00000 0.00009 0.00013 2.12372 R8 2.12662 0.00001 0.00000 0.00166 0.00166 2.12827 R9 2.81590 0.00081 0.00000 -0.00544 -0.00567 2.81023 R10 2.12397 -0.00070 0.00000 0.00036 0.00047 2.12444 R11 2.12725 -0.00003 0.00000 0.00164 0.00164 2.12888 R12 2.68121 0.00067 0.00000 -0.03963 -0.03927 2.64194 R13 2.08180 0.00145 0.00000 0.00056 0.00080 2.08260 R14 4.05274 -0.00811 0.00000 0.12352 0.12289 4.17563 R15 4.67573 -0.00498 0.00000 -0.01355 -0.01402 4.66171 R16 2.59713 -0.00008 0.00000 0.02687 0.02760 2.62473 R17 2.07705 -0.00005 0.00000 0.00132 0.00132 2.07837 R18 5.02554 -0.00456 0.00000 -0.01011 -0.00960 5.01593 R19 2.07669 -0.00001 0.00000 0.00121 0.00121 2.07790 R20 4.98229 -0.00443 0.00000 -0.01621 -0.01584 4.96645 R21 4.72855 -0.00404 0.00000 0.05003 0.04946 4.77801 R22 4.61572 -0.00241 0.00000 -0.05834 -0.05776 4.55796 R23 4.63271 -0.00249 0.00000 -0.06366 -0.06305 4.56966 R24 4.81627 -0.00408 0.00000 0.07842 0.07777 4.89404 R25 2.81374 0.00045 0.00000 -0.00005 0.00019 2.81393 R26 2.65985 0.00003 0.00000 0.00130 0.00087 2.66072 R27 2.30759 -0.00003 0.00000 -0.00030 -0.00030 2.30729 R28 2.71717 0.00143 0.00000 -0.04124 -0.04149 2.67568 R29 2.07039 0.00183 0.00000 -0.00366 -0.00317 2.06722 R30 2.80430 0.00058 0.00000 -0.00252 -0.00225 2.80205 R31 2.06584 0.00214 0.00000 -0.00390 -0.00333 2.06251 R32 2.66392 0.00003 0.00000 0.00273 0.00235 2.66627 R33 2.30795 0.00000 0.00000 -0.00022 -0.00022 2.30773 A1 2.05674 -0.00021 0.00000 0.02593 0.02472 2.08146 A2 2.02134 -0.00052 0.00000 -0.00132 -0.00244 2.01890 A3 1.77647 0.00043 0.00000 -0.01784 -0.01738 1.75909 A4 2.23447 0.00133 0.00000 -0.01544 -0.01585 2.21863 A5 2.08482 -0.00062 0.00000 0.01313 0.01242 2.09724 A6 1.50099 0.00045 0.00000 -0.02886 -0.02822 1.47276 A7 1.43665 0.00061 0.00000 -0.02516 -0.02463 1.41201 A8 1.97512 -0.00030 0.00000 0.00481 0.00455 1.97967 A9 1.91936 0.00047 0.00000 0.00549 0.00544 1.92479 A10 1.88107 -0.00003 0.00000 -0.00749 -0.00735 1.87372 A11 1.91952 0.00014 0.00000 0.00135 0.00135 1.92086 A12 1.90716 0.00015 0.00000 -0.00193 -0.00192 1.90524 A13 1.85748 -0.00045 0.00000 -0.00296 -0.00281 1.85467 A14 1.97569 -0.00035 0.00000 0.00533 0.00504 1.98073 A15 1.91938 0.00024 0.00000 0.00325 0.00327 1.92265 A16 1.90758 0.00010 0.00000 -0.00284 -0.00283 1.90474 A17 1.91887 0.00044 0.00000 0.00304 0.00294 1.92181 A18 1.88079 0.00005 0.00000 -0.00524 -0.00505 1.87574 A19 1.85737 -0.00050 0.00000 -0.00438 -0.00424 1.85313 A20 2.06887 -0.00027 0.00000 0.02828 0.02675 2.09563 A21 2.02966 -0.00050 0.00000 -0.00235 -0.00389 2.02577 A22 1.75386 0.00047 0.00000 -0.02327 -0.02280 1.73106 A23 2.20503 0.00145 0.00000 -0.02088 -0.02138 2.18365 A24 2.09263 -0.00047 0.00000 0.01274 0.01166 2.10429 A25 1.47331 0.00046 0.00000 -0.04259 -0.04191 1.43140 A26 1.43859 0.00066 0.00000 -0.01705 -0.01628 1.42232 A27 2.05502 -0.00038 0.00000 0.00699 0.00648 2.06151 A28 2.09940 0.00044 0.00000 0.00916 0.01139 2.11079 A29 2.12164 -0.00012 0.00000 -0.02047 -0.02283 2.09881 A30 1.56765 0.00022 0.00000 -0.01088 -0.01112 1.55654 A31 2.08347 0.00072 0.00000 -0.05533 -0.05665 2.02682 A32 2.05508 -0.00046 0.00000 0.00582 0.00541 2.06048 A33 2.09648 0.00056 0.00000 0.00939 0.01112 2.10761 A34 2.12419 -0.00016 0.00000 -0.01975 -0.02175 2.10244 A35 1.59790 0.00011 0.00000 -0.00272 -0.00273 1.59517 A36 2.07492 0.00077 0.00000 -0.05566 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2.35625 A74 2.02087 -0.00002 0.00000 0.00149 0.00127 2.02214 A75 1.88794 0.00013 0.00000 -0.00430 -0.00465 1.88329 D1 0.65426 0.00160 0.00000 -0.04999 -0.05057 0.60368 D2 2.80854 0.00193 0.00000 -0.04065 -0.04136 2.76718 D3 -1.45662 0.00163 0.00000 -0.04543 -0.04593 -1.50255 D4 -2.99641 -0.00121 0.00000 0.02716 0.02701 -2.96941 D5 -0.84213 -0.00088 0.00000 0.03650 0.03622 -0.80590 D6 1.17589 -0.00119 0.00000 0.03173 0.03165 1.20754 D7 -1.14497 0.00042 0.00000 -0.00758 -0.00759 -1.15256 D8 1.00932 0.00075 0.00000 0.00176 0.00162 1.01094 D9 3.02734 0.00045 0.00000 -0.00301 -0.00295 3.02439 D10 -1.23480 0.00006 0.00000 -0.01976 -0.01953 -1.25433 D11 0.91949 0.00038 0.00000 -0.01042 -0.01032 0.90918 D12 2.93751 0.00008 0.00000 -0.01520 -0.01489 2.92262 D13 -0.67466 -0.00162 0.00000 0.05831 0.05889 -0.61577 D14 2.59538 -0.00100 0.00000 0.09887 0.09993 2.69531 D15 2.99498 0.00126 0.00000 -0.01762 -0.01804 2.97694 D16 -0.01816 0.00188 0.00000 0.02293 0.02299 0.00483 D17 1.61887 0.00017 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1.36447 D54 -1.05886 -0.00007 0.00000 0.00277 0.00278 -1.05608 D55 0.88423 -0.00012 0.00000 -0.00327 -0.00331 0.88092 D56 0.00672 -0.00004 0.00000 0.00015 0.00017 0.00689 D57 3.01770 -0.00061 0.00000 -0.03877 -0.03818 2.97952 D58 0.82234 -0.00158 0.00000 0.04345 0.04384 0.86618 D59 -3.00721 0.00054 0.00000 0.03793 0.03731 -2.96991 D60 0.00377 -0.00003 0.00000 -0.00099 -0.00104 0.00273 D61 -2.19159 -0.00100 0.00000 0.08123 0.08098 -2.11062 D62 -0.82536 0.00155 0.00000 -0.04803 -0.04836 -0.87372 D63 2.18562 0.00098 0.00000 -0.08695 -0.08671 2.09891 D64 -0.00974 0.00000 0.00000 -0.00473 -0.00469 -0.01443 D65 2.69273 0.00036 0.00000 -0.00899 -0.00901 2.68372 D66 0.01786 -0.00003 0.00000 0.00888 0.00892 0.02678 D67 1.97509 -0.00018 0.00000 0.01433 0.01369 1.98878 D68 -2.15503 0.00030 0.00000 -0.03363 -0.03301 -2.18804 D69 -1.37758 0.00066 0.00000 -0.06468 -0.06366 -1.44124 D70 2.23073 0.00027 0.00000 -0.04680 -0.04573 2.18501 D71 -2.09522 0.00012 0.00000 -0.04135 -0.04095 -2.13618 D72 0.05784 0.00060 0.00000 -0.08932 -0.08766 -0.02982 D73 -2.68551 -0.00030 0.00000 0.01088 0.01082 -2.67469 D74 -1.93879 0.00014 0.00000 0.00726 0.00755 -1.93124 D75 0.01802 -0.00003 0.00000 0.00899 0.00903 0.02705 D76 2.17589 -0.00030 0.00000 0.04823 0.04789 2.22378 D77 1.36395 -0.00053 0.00000 0.06309 0.06219 1.42615 D78 2.11067 -0.00009 0.00000 0.05947 0.05892 2.16959 D79 -2.21570 -0.00026 0.00000 0.06119 0.06041 -2.15529 D80 -0.05783 -0.00053 0.00000 0.10044 0.09926 0.04143 D81 0.08336 0.00032 0.00000 0.00484 0.00511 0.08848 D82 -1.82667 0.00008 0.00000 0.00995 0.01003 -1.81664 D83 2.43247 0.00011 0.00000 0.00677 0.00676 2.43923 D84 -0.06956 -0.00032 0.00000 0.01116 0.01106 -0.05850 D85 1.83952 -0.00015 0.00000 0.00517 0.00501 1.84453 D86 -2.42240 -0.00018 0.00000 0.00739 0.00735 -2.41505 D87 0.38326 0.00032 0.00000 -0.00797 -0.00810 0.37515 D88 0.25236 0.00007 0.00000 -0.00489 -0.00522 0.24714 D89 0.80249 0.00089 0.00000 -0.01122 -0.01122 0.79127 D90 -1.58296 0.00002 0.00000 -0.00038 -0.00030 -1.58326 D91 2.17100 0.00132 0.00000 -0.09238 -0.09265 2.07835 D92 1.94940 0.00007 0.00000 -0.00614 -0.00626 1.94314 D93 1.81850 -0.00017 0.00000 -0.00306 -0.00337 1.81513 D94 2.36863 0.00064 0.00000 -0.00939 -0.00937 2.35926 D95 -0.01682 -0.00023 0.00000 0.00146 0.00154 -0.01528 D96 -2.54605 0.00107 0.00000 -0.09055 -0.09080 -2.63685 D97 -1.17911 -0.00010 0.00000 -0.01382 -0.01388 -1.19298 D98 -1.31000 -0.00035 0.00000 -0.01074 -0.01099 -1.32100 D99 -0.75987 0.00047 0.00000 -0.01706 -0.01699 -0.77687 D100 3.13786 -0.00040 0.00000 -0.00622 -0.00608 3.13178 D101 0.60864 0.00090 0.00000 -0.09823 -0.09842 0.51022 D102 1.60211 0.00021 0.00000 0.02710 0.02711 1.62921 D103 0.02112 0.00039 0.00000 -0.00216 -0.00231 0.01881 D104 -3.13084 0.00052 0.00000 0.00393 0.00373 -3.12711 D105 -0.01076 0.00002 0.00000 -0.00821 -0.00816 -0.01892 D106 0.46501 0.00057 0.00000 -0.00814 -0.00864 0.45638 D107 -0.01578 0.00005 0.00000 -0.01800 -0.01810 -0.03388 D108 -1.88386 -0.00043 0.00000 0.02842 0.02855 -1.85531 D109 1.85656 0.00097 0.00000 -0.08119 -0.08186 1.77470 D110 -0.48508 -0.00055 0.00000 -0.00483 -0.00437 -0.48945 D111 -0.00931 0.00001 0.00000 -0.00476 -0.00484 -0.01415 D112 -0.49010 -0.00051 0.00000 -0.01461 -0.01430 -0.50441 D113 -2.35818 -0.00099 0.00000 0.03181 0.03234 -2.32584 D114 1.38224 0.00041 0.00000 -0.07781 -0.07806 1.30417 D115 -0.01738 -0.00003 0.00000 -0.00666 -0.00646 -0.02384 D116 0.45840 0.00052 0.00000 -0.00659 -0.00693 0.45146 D117 -0.02240 0.00001 0.00000 -0.01645 -0.01639 -0.03879 D118 -1.89047 -0.00048 0.00000 0.02997 0.03025 -1.86023 D119 1.84994 0.00092 0.00000 -0.07964 -0.08016 1.76979 D120 1.87909 0.00043 0.00000 -0.03695 -0.03701 1.84208 D121 2.35486 0.00098 0.00000 -0.03688 -0.03748 2.31738 D122 1.87407 0.00047 0.00000 -0.04674 -0.04694 1.82712 D123 0.00599 -0.00002 0.00000 -0.00032 -0.00030 0.00569 D124 -2.53678 0.00139 0.00000 -0.10993 -0.11070 -2.64748 D125 -1.90638 -0.00098 0.00000 0.05094 0.05159 -1.85479 D126 -1.43061 -0.00043 0.00000 0.05101 0.05112 -1.37949 D127 -1.91140 -0.00094 0.00000 0.04116 0.04166 -1.86974 D128 2.50371 -0.00143 0.00000 0.08758 0.08830 2.59201 D129 -0.03906 -0.00003 0.00000 -0.02204 -0.02210 -0.06116 D130 -0.39159 -0.00036 0.00000 -0.00217 -0.00209 -0.39368 D131 -1.93900 -0.00012 0.00000 0.01301 0.01306 -1.92594 D132 1.18573 0.00008 0.00000 0.01926 0.01926 1.20500 D133 -0.27521 -0.00006 0.00000 -0.01507 -0.01459 -0.28981 D134 -1.82263 0.00018 0.00000 0.00010 0.00056 -1.82207 D135 1.30211 0.00038 0.00000 0.00635 0.00676 1.30887 D136 -0.79993 -0.00096 0.00000 0.00568 0.00549 -0.79444 D137 -2.34734 -0.00072 0.00000 0.02086 0.02064 -2.32670 D138 0.77739 -0.00052 0.00000 0.02711 0.02684 0.80423 D139 1.55407 0.00001 0.00000 -0.01608 -0.01617 1.53790 D140 0.00665 0.00025 0.00000 -0.00090 -0.00102 0.00564 D141 3.13139 0.00045 0.00000 0.00535 0.00518 3.13657 D142 -2.15597 -0.00134 0.00000 0.09449 0.09490 -2.06107 D143 2.57980 -0.00110 0.00000 0.10967 0.11006 2.68985 D144 -0.57865 -0.00090 0.00000 0.11592 0.11626 -0.46240 D145 -1.59536 -0.00022 0.00000 -0.02235 -0.02232 -1.61768 D146 -0.01728 -0.00040 0.00000 0.00189 0.00205 -0.01523 D147 3.13759 -0.00055 0.00000 -0.00308 -0.00285 3.13474 Item Value Threshold Converged? Maximum Force 0.008106 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.116392 0.001800 NO RMS Displacement 0.021751 0.001200 NO Predicted change in Energy= 3.487874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369636 1.337086 0.119363 2 6 0 -0.983872 0.755330 1.435872 3 6 0 -0.970306 -0.766467 1.444272 4 6 0 -1.387844 -1.370043 0.150885 5 6 0 -2.322077 -0.716284 -0.658046 6 6 0 -2.317291 0.672581 -0.672360 7 1 0 -1.229381 2.426753 0.018760 8 1 0 0.017078 1.151483 1.758579 9 1 0 0.047963 -1.143244 1.735829 10 1 0 -1.213610 -2.452898 0.043141 11 1 0 -2.934362 -1.275762 -1.380343 12 1 0 -2.926287 1.224615 -1.402738 13 1 0 -1.728660 1.122592 2.196670 14 1 0 -1.680811 -1.137711 2.235783 15 6 0 1.407075 1.146058 -0.212579 16 6 0 0.277581 0.723425 -1.086050 17 6 0 0.292773 -0.692137 -1.113441 18 6 0 1.419317 -1.132671 -0.255846 19 8 0 2.062623 0.002202 0.281685 20 1 0 -0.047142 1.367256 -1.908676 21 1 0 -0.064556 -1.321436 -1.930460 22 8 0 1.880678 -2.213582 0.075965 23 8 0 1.857030 2.221733 0.149665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490117 0.000000 3 C 2.517893 1.521881 0.000000 4 C 2.707374 2.516266 1.487108 0.000000 5 C 2.393290 2.888067 2.499909 1.398056 0.000000 6 C 1.402299 2.495895 2.892293 2.390379 1.388946 7 H 1.103253 2.205026 3.506546 3.802398 3.395694 8 H 2.155099 1.123824 2.179966 3.304025 3.847113 9 H 3.282466 2.181568 1.124206 2.150588 3.395589 10 H 3.793960 3.505025 2.205994 1.102062 2.176279 11 H 3.394770 3.982564 3.477837 2.178363 1.099828 12 H 2.180047 3.471442 3.986946 3.393051 2.164884 13 H 2.118988 1.126235 2.170195 3.242625 3.447175 14 H 3.271190 2.170065 1.126556 2.118161 2.993839 15 C 2.802998 2.930305 3.472010 3.778154 4.192056 16 C 2.131414 2.819995 3.190538 2.947246 3.002361 17 C 2.898474 3.197496 2.853557 2.209649 2.654318 18 C 3.744161 3.493104 2.955471 2.846389 3.785918 19 O 3.686280 3.343722 3.337831 3.715627 4.541465 20 H 2.421331 3.526743 4.080107 3.678598 3.328745 21 H 3.601771 4.060824 3.537965 2.466871 2.661137 22 O 4.813904 4.343897 3.477718 3.376450 4.521485 23 O 3.345877 3.446070 4.312677 4.840461 5.171971 6 7 8 9 10 6 C 0.000000 7 H 2.176767 0.000000 8 H 3.404128 2.491374 0.000000 9 H 3.832886 4.162309 2.295048 0.000000 10 H 3.390969 4.879738 4.177186 2.484342 0.000000 11 H 2.162882 4.309649 4.945235 4.315363 2.524469 12 H 1.099578 2.518985 4.320032 4.929860 4.306731 13 H 2.963162 2.587163 1.800100 2.915952 4.205602 14 H 3.484187 4.221894 2.889803 1.799624 2.599168 15 C 3.782390 2.940170 2.411967 3.299149 4.459357 16 C 2.628133 2.528412 2.888427 3.391191 3.686156 17 C 2.978160 3.650522 3.423951 2.895128 2.589816 18 C 4.170690 4.445280 3.352841 2.418159 2.960523 19 O 4.532466 4.096934 2.772421 2.735952 4.100990 20 H 2.676682 2.497045 3.674159 4.426519 4.445651 21 H 3.260940 4.382374 4.441960 3.672342 2.548653 22 O 5.149065 5.586453 4.198555 2.694368 3.103702 23 O 4.527754 3.095982 2.668233 4.136630 5.593957 11 12 13 14 15 11 H 0.000000 12 H 2.500490 0.000000 13 H 4.472230 3.794794 0.000000 14 H 3.829728 4.513383 2.261147 0.000000 15 C 5.106561 4.494516 3.954474 4.554681 0.000000 16 C 3.794725 3.258259 3.867892 4.281787 1.489069 17 C 3.290327 3.757656 4.282087 3.912911 2.330705 18 C 4.498832 5.075080 4.583755 3.977316 2.279173 19 O 5.418984 5.405626 4.392751 4.373923 1.407994 20 H 3.949776 2.926739 4.443111 5.110800 2.245088 21 H 2.922414 3.866571 5.076980 4.472541 3.347439 22 O 5.117123 6.092182 5.353015 4.301921 3.405106 23 O 6.126242 5.126824 4.272648 5.306042 1.220965 16 17 18 19 20 16 C 0.000000 17 C 1.415908 0.000000 18 C 2.331928 1.482781 0.000000 19 O 2.361617 2.358146 1.410928 0.000000 20 H 1.093927 2.233616 3.336462 3.333490 0.000000 21 H 2.238648 1.091431 2.245405 3.342229 2.688837 22 O 3.542063 2.500185 1.221197 2.232740 4.525228 23 O 2.503313 3.540194 3.407060 2.232939 2.931342 21 22 23 21 H 0.000000 22 O 2.933531 0.000000 23 O 4.535798 4.435991 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 -1.342378 1.356180 0.102866 2 6 0 -0.958994 0.786869 1.425496 3 6 0 -0.962748 -0.734753 1.453298 4 6 0 -1.391340 -1.349942 0.169031 5 6 0 -2.320684 -0.695899 -0.645284 6 6 0 -2.300114 0.692525 -0.677357 7 1 0 -1.190040 2.442801 -0.012087 8 1 0 0.047450 1.175627 1.740007 9 1 0 0.052103 -1.119407 1.746483 10 1 0 -1.229811 -2.436004 0.074591 11 1 0 -2.941651 -1.257494 -1.358469 12 1 0 -2.905149 1.242139 -1.412835 13 1 0 -1.697071 1.172290 2.183848 14 1 0 -1.674863 -1.087729 2.251690 15 6 0 1.430881 1.129188 -0.235226 16 6 0 0.293811 0.708408 -1.099716 17 6 0 0.292777 -0.707469 -1.109065 18 6 0 1.417008 -1.149899 -0.249413 19 8 0 2.074951 -0.015702 0.271575 20 1 0 -0.026224 1.345378 -1.929489 21 1 0 -0.074355 -1.342998 -1.916864 22 8 0 1.867094 -2.231702 0.094748 23 8 0 1.894244 2.204173 0.111845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199152 0.8815009 0.6764993 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 470.5974726408 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) = -0.501267475875E-01 A.U. after 15 cycles Convg = 0.3401D-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 -0.000445453 -0.000548321 -0.003488723 2 6 -0.000215447 -0.000098531 0.000406004 3 6 -0.000350349 0.000010493 0.000775476 4 6 0.002708780 0.001392156 -0.006096183 5 6 0.001889818 -0.005853056 0.001358167 6 6 0.002063092 0.006500083 0.001642830 7 1 0.000046087 -0.000470198 -0.000168662 8 1 0.000078973 -0.000040979 0.000023692 9 1 0.000151065 0.000166890 0.000091926 10 1 -0.000472868 0.000122147 0.000079927 11 1 0.000284984 -0.000701110 0.000425139 12 1 0.000102647 0.000478653 0.000333093 13 1 0.000007670 -0.000043992 -0.000051186 14 1 -0.000001045 0.000006177 -0.000149202 15 6 0.000671082 0.001084577 0.001046846 16 6 -0.001957361 -0.001998814 -0.000034400 17 6 -0.004502789 0.001382226 0.002450278 18 6 0.000880568 -0.001299917 0.001606678 19 8 0.000249566 -0.000038027 -0.000170919 20 1 -0.000562858 -0.000052518 0.000489743 21 1 -0.000591785 -0.000065003 0.000287625 22 8 0.000003942 0.000372918 -0.000448766 23 8 -0.000038318 -0.000305856 -0.000409384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006500083 RMS 0.001685872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004677454 RMS 0.000475652 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.03672 0.00051 0.00145 0.00209 0.00494 Eigenvalues --- 0.00567 0.00729 0.00822 0.00920 0.00987 Eigenvalues --- 0.01017 0.01381 0.01430 0.01543 0.01672 Eigenvalues --- 0.01690 0.01843 0.01917 0.01957 0.02211 Eigenvalues --- 0.02333 0.02753 0.02872 0.03091 0.03250 Eigenvalues --- 0.03431 0.03780 0.03944 0.03965 0.05204 Eigenvalues --- 0.05354 0.05892 0.05929 0.06397 0.07616 Eigenvalues --- 0.09342 0.10121 0.10385 0.10956 0.15260 Eigenvalues --- 0.22873 0.23653 0.25050 0.25742 0.27073 Eigenvalues --- 0.27477 0.29120 0.29697 0.29977 0.31016 Eigenvalues --- 0.32730 0.33576 0.34327 0.36100 0.36222 Eigenvalues --- 0.37329 0.37373 0.38751 0.42949 0.54382 Eigenvalues --- 0.64697 1.17113 1.17875 Eigenvectors required to have negative eigenvalues: R4 R14 R24 R21 R5 1 0.36855 0.36556 0.21340 0.20957 0.18348 R15 R20 R18 D124 D128 1 0.17813 0.13773 0.13685 -0.13125 0.12711 RFO step: Lambda0=7.102329554D-05 Lambda=-9.86723220D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.01572523 RMS(Int)= 0.00034104 Iteration 2 RMS(Cart)= 0.00025822 RMS(Int)= 0.00022011 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81591 0.00062 0.00000 -0.00344 -0.00338 2.81254 R2 2.64996 -0.00253 0.00000 -0.01586 -0.01568 2.63428 R3 2.08485 -0.00035 0.00000 -0.00264 -0.00256 2.08228 R4 4.02779 -0.00046 0.00000 0.12551 0.12506 4.15285 R5 4.57565 -0.00069 0.00000 0.03399 0.03409 4.60975 R6 2.87594 0.00031 0.00000 0.00027 0.00036 2.87629 R7 2.12372 0.00011 0.00000 0.00072 0.00076 2.12448 R8 2.12827 -0.00005 0.00000 0.00046 0.00046 2.12873 R9 2.81023 0.00090 0.00000 0.00719 0.00701 2.81724 R10 2.12444 0.00010 0.00000 -0.00021 -0.00014 2.12430 R11 2.12888 -0.00011 0.00000 -0.00111 -0.00111 2.12777 R12 2.64194 -0.00227 0.00000 -0.00166 -0.00171 2.64024 R13 2.08260 -0.00010 0.00000 0.00285 0.00281 2.08540 R14 4.17563 -0.00137 0.00000 -0.13351 -0.13376 4.04187 R15 4.66171 -0.00129 0.00000 -0.11366 -0.11343 4.54828 R16 2.62473 0.00468 0.00000 0.00935 0.00973 2.63446 R17 2.07837 -0.00008 0.00000 -0.00053 -0.00053 2.07784 R18 5.01593 -0.00155 0.00000 -0.07606 -0.07607 4.93987 R19 2.07790 -0.00004 0.00000 0.00026 0.00026 2.07816 R20 4.96645 -0.00130 0.00000 0.03646 0.03649 5.00294 R21 4.77801 -0.00021 0.00000 0.09451 0.09440 4.87240 R22 4.55796 -0.00023 0.00000 0.01444 0.01461 4.57256 R23 4.56966 -0.00046 0.00000 -0.03930 -0.03912 4.53054 R24 4.89404 -0.00056 0.00000 -0.09225 -0.09218 4.80186 R25 2.81393 0.00112 0.00000 -0.00693 -0.00689 2.80705 R26 2.66072 -0.00006 0.00000 0.00480 0.00480 2.66552 R27 2.30729 -0.00041 0.00000 -0.00021 -0.00021 2.30708 R28 2.67568 -0.00034 0.00000 -0.00751 -0.00795 2.66773 R29 2.06722 0.00028 0.00000 -0.00414 -0.00408 2.06315 R30 2.80205 0.00151 0.00000 0.01283 0.01280 2.81485 R31 2.06251 0.00064 0.00000 0.00463 0.00436 2.06687 R32 2.66627 -0.00018 0.00000 -0.00456 -0.00460 2.66166 R33 2.30773 -0.00045 0.00000 -0.00114 -0.00114 2.30659 A1 2.08146 0.00005 0.00000 0.01339 0.01242 2.09388 A2 2.01890 -0.00009 0.00000 0.00762 0.00699 2.02589 A3 1.75909 -0.00024 0.00000 -0.02829 -0.02812 1.73097 A4 2.21863 -0.00010 0.00000 -0.03248 -0.03275 2.18587 A5 2.09724 -0.00007 0.00000 0.00801 0.00709 2.10433 A6 1.47276 0.00015 0.00000 -0.02355 -0.02327 1.44950 A7 1.41201 0.00016 0.00000 -0.00671 -0.00657 1.40544 A8 1.97967 0.00011 0.00000 0.00040 0.00069 1.98036 A9 1.92479 0.00012 0.00000 -0.00049 -0.00060 1.92419 A10 1.87372 -0.00017 0.00000 -0.00099 -0.00101 1.87270 A11 1.92086 -0.00021 0.00000 0.00005 -0.00013 1.92073 A12 1.90524 0.00019 0.00000 0.00069 0.00056 1.90580 A13 1.85467 -0.00004 0.00000 0.00034 0.00049 1.85516 A14 1.98073 0.00000 0.00000 0.00019 0.00041 1.98114 A15 1.92265 -0.00005 0.00000 -0.00061 -0.00065 1.92200 A16 1.90474 0.00011 0.00000 0.00008 -0.00002 1.90473 A17 1.92181 0.00006 0.00000 -0.00004 -0.00015 1.92165 A18 1.87574 -0.00002 0.00000 0.00005 -0.00005 1.87569 A19 1.85313 -0.00011 0.00000 0.00036 0.00048 1.85361 A20 2.09563 -0.00015 0.00000 -0.00717 -0.00791 2.08772 A21 2.02577 -0.00013 0.00000 -0.00920 -0.00973 2.01604 A22 1.73106 -0.00008 0.00000 0.02423 0.02428 1.75534 A23 2.18365 0.00021 0.00000 0.03716 0.03749 2.22114 A24 2.10429 0.00002 0.00000 -0.00413 -0.00475 2.09954 A25 1.43140 0.00024 0.00000 0.01089 0.01078 1.44219 A26 1.42232 0.00028 0.00000 0.00711 0.00702 1.42933 A27 2.06151 -0.00021 0.00000 -0.00006 0.00024 2.06175 A28 2.11079 -0.00019 0.00000 -0.00316 -0.00376 2.10704 A29 2.09881 0.00037 0.00000 0.00106 0.00125 2.10006 A30 1.55654 -0.00038 0.00000 0.03007 0.03012 1.58666 A31 2.02682 0.00011 0.00000 -0.02050 -0.02043 2.00640 A32 2.06048 -0.00031 0.00000 0.00053 0.00076 2.06124 A33 2.10761 -0.00003 0.00000 0.00528 0.00529 2.11290 A34 2.10244 0.00031 0.00000 -0.00679 -0.00705 2.09539 A35 1.59517 -0.00063 0.00000 -0.03347 -0.03356 1.56161 A36 2.01814 0.00017 0.00000 0.00027 -0.00005 2.01809 A37 1.85232 0.00003 0.00000 0.00651 0.00619 1.85851 A38 1.87402 0.00001 0.00000 -0.00496 -0.00526 1.86876 A39 1.61370 -0.00020 0.00000 0.00627 0.00615 1.61985 A40 1.55405 0.00005 0.00000 0.00658 0.00664 1.56069 A41 1.53872 0.00024 0.00000 -0.00640 -0.00632 1.53240 A42 1.90551 0.00022 0.00000 -0.00124 -0.00118 1.90433 A43 2.35127 -0.00016 0.00000 0.00358 0.00348 2.35475 A44 2.02639 -0.00006 0.00000 -0.00231 -0.00229 2.02411 A45 1.74442 0.00011 0.00000 -0.00615 -0.00616 1.73826 A46 1.88291 0.00018 0.00000 -0.01431 -0.01447 1.86844 A47 0.87080 -0.00045 0.00000 -0.01363 -0.01370 0.85710 A48 2.29439 -0.00030 0.00000 -0.01324 -0.01336 2.28103 A49 1.56509 0.00050 0.00000 -0.00899 -0.00893 1.55616 A50 1.40673 -0.00010 0.00000 -0.03317 -0.03269 1.37404 A51 1.57536 0.00007 0.00000 -0.00188 -0.00197 1.57340 A52 2.33002 0.00011 0.00000 -0.02376 -0.02371 2.30631 A53 1.32346 -0.00013 0.00000 -0.03368 -0.03344 1.29002 A54 1.86185 -0.00013 0.00000 0.00633 0.00619 1.86804 A55 2.09350 0.00000 0.00000 0.00969 0.00848 2.10198 A56 2.18590 0.00011 0.00000 0.02043 0.01936 2.20526 A57 1.86240 0.00035 0.00000 0.01833 0.01820 1.88060 A58 1.72720 0.00010 0.00000 0.00209 0.00201 1.72922 A59 0.85554 -0.00027 0.00000 0.01454 0.01462 0.87016 A60 1.56600 0.00051 0.00000 0.01291 0.01271 1.57871 A61 2.27381 -0.00024 0.00000 0.01104 0.01102 2.28484 A62 1.37011 -0.00007 0.00000 -0.00132 -0.00131 1.36880 A63 2.29807 0.00036 0.00000 0.02677 0.02674 2.32481 A64 1.55242 0.00004 0.00000 -0.00364 -0.00375 1.54867 A65 1.32005 -0.00012 0.00000 -0.00228 -0.00226 1.31779 A66 1.86919 -0.00013 0.00000 -0.00399 -0.00396 1.86523 A67 2.19865 -0.00004 0.00000 -0.00246 -0.00276 2.19589 A68 2.10643 0.00006 0.00000 -0.00475 -0.00471 2.10173 A69 1.61762 -0.00024 0.00000 -0.00347 -0.00359 1.61403 A70 1.51907 0.00008 0.00000 -0.01567 -0.01578 1.50329 A71 1.55739 0.00030 0.00000 0.02399 0.02418 1.58157 A72 1.90475 0.00009 0.00000 -0.00117 -0.00124 1.90351 A73 2.35625 -0.00007 0.00000 -0.00405 -0.00414 2.35211 A74 2.02214 -0.00001 0.00000 0.00532 0.00542 2.02756 A75 1.88329 -0.00005 0.00000 0.00010 -0.00009 1.88319 D1 0.60368 0.00047 0.00000 -0.03055 -0.03076 0.57292 D2 2.76718 0.00036 0.00000 -0.03057 -0.03090 2.73629 D3 -1.50255 0.00028 0.00000 -0.03097 -0.03119 -1.53374 D4 -2.96941 0.00018 0.00000 0.04035 0.04043 -2.92898 D5 -0.80590 0.00008 0.00000 0.04033 0.04030 -0.76561 D6 1.20754 -0.00001 0.00000 0.03993 0.04000 1.24754 D7 -1.15256 0.00028 0.00000 0.01599 0.01598 -1.13658 D8 1.01094 0.00018 0.00000 0.01597 0.01585 1.02679 D9 3.02439 0.00009 0.00000 0.01556 0.01555 3.03994 D10 -1.25433 0.00027 0.00000 0.01804 0.01780 -1.23653 D11 0.90918 0.00017 0.00000 0.01802 0.01767 0.92685 D12 2.92262 0.00008 0.00000 0.01761 0.01737 2.94000 D13 -0.61577 -0.00037 0.00000 0.02618 0.02648 -0.58929 D14 2.69531 -0.00020 0.00000 0.03338 0.03372 2.72903 D15 2.97694 -0.00006 0.00000 -0.04794 -0.04800 2.92894 D16 0.00483 0.00010 0.00000 -0.04073 -0.04076 -0.03593 D17 1.64945 -0.00037 0.00000 -0.02335 -0.02354 1.62592 D18 -1.32265 -0.00021 0.00000 -0.01615 -0.01630 -1.33895 D19 -0.85334 -0.00006 0.00000 0.00224 0.00236 -0.85097 D20 1.08865 -0.00009 0.00000 0.00215 0.00219 1.09084 D21 -0.03321 0.00011 0.00000 0.02942 0.02929 -0.00392 D22 2.13066 0.00016 0.00000 0.02904 0.02889 2.15955 D23 -2.12445 0.00005 0.00000 0.02918 0.02909 -2.09536 D24 -2.19885 0.00004 0.00000 0.02974 0.02968 -2.16917 D25 -0.03498 0.00008 0.00000 0.02936 0.02928 -0.00570 D26 1.99309 -0.00002 0.00000 0.02950 0.02948 2.02258 D27 2.05513 0.00010 0.00000 0.02890 0.02884 2.08397 D28 -2.06418 0.00015 0.00000 0.02852 0.02844 -2.03574 D29 -0.03611 0.00004 0.00000 0.02866 0.02865 -0.00747 D30 -0.73529 -0.00013 0.00000 -0.04177 -0.04193 -0.77722 D31 1.46180 -0.00005 0.00000 -0.04157 -0.04157 1.42023 D32 -2.76070 0.00004 0.00000 -0.04054 -0.04070 -2.80140 D33 -0.55051 -0.00058 0.00000 -0.02025 -0.02011 -0.57063 D34 2.94669 0.00020 0.00000 0.04154 0.04148 2.98817 D35 1.15373 -0.00020 0.00000 0.01331 0.01334 1.16708 D36 1.23274 -0.00020 0.00000 0.01692 0.01712 1.24985 D37 -2.71484 -0.00056 0.00000 -0.01957 -0.01944 -2.73428 D38 0.78236 0.00022 0.00000 0.04223 0.04215 0.82451 D39 -1.01059 -0.00018 0.00000 0.01400 0.01401 -0.99658 D40 -0.93159 -0.00018 0.00000 0.01761 0.01779 -0.91380 D41 1.55715 -0.00045 0.00000 -0.02000 -0.01991 1.53725 D42 -1.22883 0.00033 0.00000 0.04179 0.04169 -1.18714 D43 -3.02178 -0.00007 0.00000 0.01356 0.01355 -3.00823 D44 -2.94278 -0.00007 0.00000 0.01718 0.01732 -2.92546 D45 -1.45134 -0.00009 0.00000 -0.04202 -0.04209 -1.49342 D46 0.74626 -0.00008 0.00000 -0.04223 -0.04213 0.70413 D47 2.77169 -0.00013 0.00000 -0.04200 -0.04200 2.72969 D48 0.59063 0.00051 0.00000 0.01540 0.01535 0.60598 D49 -2.71694 0.00034 0.00000 0.00074 0.00073 -2.71622 D50 -2.92268 -0.00033 0.00000 -0.05026 -0.05028 -2.97296 D51 0.05293 -0.00050 0.00000 -0.06492 -0.06490 -0.01197 D52 -1.61114 0.00015 0.00000 -0.03343 -0.03360 -1.64474 D53 1.36447 -0.00002 0.00000 -0.04809 -0.04822 1.31625 D54 -1.05608 0.00009 0.00000 0.00358 0.00353 -1.05255 D55 0.88092 0.00008 0.00000 0.00527 0.00528 0.88621 D56 0.00689 -0.00010 0.00000 -0.02072 -0.02082 -0.01393 D57 2.97952 -0.00029 0.00000 -0.02669 -0.02674 2.95278 D58 0.86618 -0.00017 0.00000 -0.00093 -0.00138 0.86480 D59 -2.96991 0.00013 0.00000 -0.00575 -0.00576 -2.97567 D60 0.00273 -0.00007 0.00000 -0.01172 -0.01169 -0.00896 D61 -2.11062 0.00005 0.00000 0.01404 0.01368 -2.09694 D62 -0.87372 0.00013 0.00000 -0.01002 -0.00966 -0.88337 D63 2.09891 -0.00007 0.00000 -0.01598 -0.01558 2.08333 D64 -0.01443 0.00005 0.00000 0.00977 0.00978 -0.00465 D65 2.68372 0.00015 0.00000 -0.00931 -0.00932 2.67440 D66 0.02678 -0.00010 0.00000 -0.01784 -0.01806 0.00872 D67 1.98878 0.00011 0.00000 -0.00763 -0.00768 1.98110 D68 -2.18804 0.00006 0.00000 -0.01217 -0.01219 -2.20024 D69 -1.44124 0.00040 0.00000 0.00301 0.00290 -1.43834 D70 2.18501 0.00015 0.00000 -0.00552 -0.00584 2.17917 D71 -2.13618 0.00035 0.00000 0.00469 0.00454 -2.13164 D72 -0.02982 0.00031 0.00000 0.00014 0.00003 -0.02979 D73 -2.67469 -0.00016 0.00000 -0.00820 -0.00806 -2.68276 D74 -1.93124 -0.00029 0.00000 -0.01413 -0.01399 -1.94523 D75 0.02705 -0.00010 0.00000 -0.01864 -0.01844 0.00861 D76 2.22378 -0.00008 0.00000 0.00831 0.00839 2.23217 D77 1.42615 -0.00020 0.00000 0.01983 0.01977 1.44592 D78 2.16959 -0.00033 0.00000 0.01390 0.01385 2.18344 D79 -2.15529 -0.00014 0.00000 0.00939 0.00939 -2.14590 D80 0.04143 -0.00012 0.00000 0.03633 0.03623 0.07766 D81 0.08848 0.00002 0.00000 0.01875 0.01898 0.10746 D82 -1.81664 -0.00020 0.00000 0.01975 0.01986 -1.79678 D83 2.43923 -0.00013 0.00000 0.02213 0.02225 2.46149 D84 -0.05850 0.00002 0.00000 0.02263 0.02252 -0.03598 D85 1.84453 0.00012 0.00000 0.02110 0.02103 1.86555 D86 -2.41505 0.00008 0.00000 0.02552 0.02532 -2.38973 D87 0.37515 0.00016 0.00000 -0.00934 -0.00952 0.36563 D88 0.24714 0.00038 0.00000 -0.00718 -0.00714 0.24000 D89 0.79127 0.00007 0.00000 -0.01803 -0.01801 0.77326 D90 -1.58326 -0.00004 0.00000 0.00670 0.00677 -1.57650 D91 2.07835 -0.00004 0.00000 -0.05999 -0.05988 2.01847 D92 1.94314 0.00016 0.00000 -0.00024 -0.00041 1.94273 D93 1.81513 0.00038 0.00000 0.00193 0.00197 1.81710 D94 2.35926 0.00006 0.00000 -0.00893 -0.00890 2.35036 D95 -0.01528 -0.00005 0.00000 0.01581 0.01588 0.00060 D96 -2.63685 -0.00004 0.00000 -0.05089 -0.05077 -2.68761 D97 -1.19298 0.00003 0.00000 -0.00669 -0.00686 -1.19985 D98 -1.32100 0.00025 0.00000 -0.00452 -0.00448 -1.32548 D99 -0.77687 -0.00007 0.00000 -0.01537 -0.01535 -0.79222 D100 3.13178 -0.00018 0.00000 0.00936 0.00943 3.14121 D101 0.51022 -0.00017 0.00000 -0.05734 -0.05722 0.45300 D102 1.62921 -0.00007 0.00000 0.00745 0.00736 1.63658 D103 0.01881 0.00013 0.00000 -0.00148 -0.00145 0.01737 D104 -3.12711 0.00023 0.00000 0.00364 0.00366 -3.12345 D105 -0.01892 0.00000 0.00000 -0.00473 -0.00472 -0.02364 D106 0.45638 -0.00029 0.00000 0.00335 0.00344 0.45982 D107 -0.03388 -0.00008 0.00000 -0.00746 -0.00747 -0.04135 D108 -1.85531 -0.00020 0.00000 -0.01283 -0.01269 -1.86800 D109 1.77470 0.00002 0.00000 0.01187 0.01179 1.78649 D110 -0.48945 0.00031 0.00000 0.00139 0.00140 -0.48805 D111 -0.01415 0.00002 0.00000 0.00947 0.00956 -0.00459 D112 -0.50441 0.00023 0.00000 -0.00134 -0.00136 -0.50576 D113 -2.32584 0.00011 0.00000 -0.00670 -0.00658 -2.33242 D114 1.30417 0.00033 0.00000 0.01799 0.01791 1.32208 D115 -0.02384 0.00011 0.00000 -0.00456 -0.00454 -0.02837 D116 0.45146 -0.00018 0.00000 0.00352 0.00362 0.45508 D117 -0.03879 0.00002 0.00000 -0.00729 -0.00730 -0.04609 D118 -1.86023 -0.00009 0.00000 -0.01266 -0.01251 -1.87274 D119 1.76979 0.00013 0.00000 0.01204 0.01197 1.78176 D120 1.84208 0.00015 0.00000 -0.01482 -0.01497 1.82711 D121 2.31738 -0.00014 0.00000 -0.00675 -0.00681 2.31057 D122 1.82712 0.00007 0.00000 -0.01756 -0.01772 1.80940 D123 0.00569 -0.00005 0.00000 -0.02292 -0.02294 -0.01725 D124 -2.64748 0.00017 0.00000 0.00177 0.00154 -2.64594 D125 -1.85479 0.00010 0.00000 0.05195 0.05226 -1.80253 D126 -1.37949 -0.00019 0.00000 0.06002 0.06042 -1.31907 D127 -1.86974 0.00001 0.00000 0.04921 0.04950 -1.82024 D128 2.59201 -0.00010 0.00000 0.04385 0.04429 2.63629 D129 -0.06116 0.00012 0.00000 0.06854 0.06877 0.00760 D130 -0.39368 -0.00025 0.00000 -0.01440 -0.01441 -0.40809 D131 -1.92594 -0.00025 0.00000 0.00343 0.00357 -1.92237 D132 1.20500 -0.00006 0.00000 0.01579 0.01584 1.22084 D133 -0.28981 -0.00033 0.00000 -0.01532 -0.01540 -0.30520 D134 -1.82207 -0.00034 0.00000 0.00251 0.00258 -1.81949 D135 1.30887 -0.00015 0.00000 0.01488 0.01485 1.32372 D136 -0.79444 -0.00023 0.00000 -0.02122 -0.02130 -0.81574 D137 -2.32670 -0.00024 0.00000 -0.00339 -0.00333 -2.33003 D138 0.80423 -0.00005 0.00000 0.00898 0.00894 0.81318 D139 1.53790 0.00013 0.00000 0.00515 0.00497 1.54287 D140 0.00564 0.00013 0.00000 0.02298 0.02295 0.02859 D141 3.13657 0.00032 0.00000 0.03534 0.03522 -3.11139 D142 -2.06107 -0.00010 0.00000 -0.01722 -0.01727 -2.07835 D143 2.68985 -0.00010 0.00000 0.00061 0.00070 2.69056 D144 -0.46240 0.00009 0.00000 0.01297 0.01297 -0.44942 D145 -1.61768 0.00007 0.00000 -0.00391 -0.00375 -1.62143 D146 -0.01523 -0.00016 0.00000 -0.01295 -0.01293 -0.02816 D147 3.13474 -0.00031 0.00000 -0.02260 -0.02258 3.11215 Item Value Threshold Converged? Maximum Force 0.004677 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.076000 0.001800 NO RMS Displacement 0.015745 0.001200 NO Predicted change in Energy=-5.242350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409853 1.356696 0.141811 2 6 0 -0.994145 0.767485 1.443787 3 6 0 -0.956880 -0.754109 1.436139 4 6 0 -1.349165 -1.352053 0.128042 5 6 0 -2.301306 -0.709308 -0.667157 6 6 0 -2.325836 0.684574 -0.665946 7 1 0 -1.254083 2.441725 0.029451 8 1 0 0.006252 1.175972 1.753997 9 1 0 0.063609 -1.117477 1.736542 10 1 0 -1.190014 -2.440182 0.036050 11 1 0 -2.894724 -1.274357 -1.400355 12 1 0 -2.933836 1.225407 -1.405683 13 1 0 -1.732305 1.115974 2.220075 14 1 0 -1.671080 -1.144675 2.214075 15 6 0 1.408492 1.128656 -0.217402 16 6 0 0.286566 0.706597 -1.094691 17 6 0 0.276255 -0.705044 -1.102462 18 6 0 1.410901 -1.150337 -0.246266 19 8 0 2.055947 -0.018005 0.288139 20 1 0 -0.066473 1.360745 -1.894325 21 1 0 -0.083115 -1.337980 -1.918863 22 8 0 1.874714 -2.233897 0.070948 23 8 0 1.866361 2.202473 0.140025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488329 0.000000 3 C 2.517135 1.522070 0.000000 4 C 2.709464 2.519854 1.490819 0.000000 5 C 2.391128 2.888888 2.496667 1.397153 0.000000 6 C 1.394003 2.496247 2.891818 2.394191 1.394098 7 H 1.101897 2.207033 3.504349 3.796250 3.392779 8 H 2.153406 1.124227 2.180337 3.297241 3.839413 9 H 3.291777 2.181199 1.124133 2.153655 3.396645 10 H 3.804707 3.508449 2.203961 1.103547 2.173797 11 H 3.391985 3.983775 3.474420 2.175037 1.099547 12 H 2.175890 3.477294 3.987830 3.392166 2.165325 13 H 2.116861 1.126476 2.170956 3.257999 3.462878 14 H 3.258739 2.169779 1.125970 2.120889 2.981313 15 C 2.850282 2.943239 3.445865 3.725308 4.164492 16 C 2.197591 2.843905 3.175676 2.899781 2.980714 17 C 2.939720 3.204004 2.822681 2.138867 2.614064 18 C 3.793741 3.509781 2.931530 2.792626 3.761933 19 O 3.731352 3.354933 3.307095 3.660615 4.513995 20 H 2.439372 3.515042 4.044431 3.618638 3.284134 21 H 3.642512 4.070672 3.515737 2.406844 2.623427 22 O 4.866802 4.373023 3.474398 3.342799 4.506475 23 O 3.383625 3.455645 4.288587 4.793162 5.147763 6 7 8 9 10 6 C 0.000000 7 H 2.172513 0.000000 8 H 3.396503 2.482868 0.000000 9 H 3.837810 4.161538 2.294233 0.000000 10 H 3.398086 4.882332 4.178392 2.492547 0.000000 11 H 2.168041 4.306428 4.936569 4.314681 2.515640 12 H 1.099715 2.522025 4.316264 4.934304 4.307673 13 H 2.977835 2.604831 1.800947 2.906444 4.208360 14 H 3.474101 4.220040 2.900090 1.799423 2.579449 15 C 3.787295 2.978992 2.419697 3.266761 4.421885 16 C 2.647442 2.578365 2.900674 3.375328 3.655281 17 C 2.982023 3.677679 3.430814 2.876676 2.541034 18 C 4.184044 4.481190 3.374286 2.397458 2.916875 19 O 4.539153 4.132008 2.788470 2.697429 4.057924 20 H 2.659105 2.505962 3.653722 4.397920 4.408598 21 H 3.269606 4.410586 4.451724 3.664988 2.502350 22 O 5.167698 5.626058 4.236863 2.701980 3.071860 23 O 4.530797 3.131555 2.668074 4.101323 5.559359 11 12 13 14 15 11 H 0.000000 12 H 2.500075 0.000000 13 H 4.491371 3.821226 0.000000 14 H 3.818144 4.507159 2.261486 0.000000 15 C 5.068680 4.503019 3.975684 4.534742 0.000000 16 C 3.760082 3.276716 3.902704 4.267027 1.485425 17 C 3.235424 3.758093 4.288318 3.871022 2.329752 18 C 4.459340 5.085778 4.593337 3.943592 2.279176 19 O 5.379459 5.414151 4.401038 4.343886 1.410532 20 H 3.897021 2.911847 4.445581 5.072558 2.245319 21 H 2.859728 3.867934 5.086504 4.431724 3.347260 22 O 5.082616 6.104864 5.371309 4.283929 3.406944 23 O 6.093361 5.136707 4.296217 5.293258 1.220853 16 17 18 19 20 16 C 0.000000 17 C 1.411700 0.000000 18 C 2.330698 1.489556 0.000000 19 O 2.359655 2.360741 1.408492 0.000000 20 H 1.091770 2.238748 3.347277 3.341971 0.000000 21 H 2.235222 1.093739 2.250527 3.344963 2.698889 22 O 3.539411 2.503868 1.220594 2.233874 4.533427 23 O 2.501583 3.539190 3.405583 2.233473 2.929664 21 22 23 21 H 0.000000 22 O 2.931741 0.000000 23 O 4.535888 4.436915 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 -1.426770 1.334775 0.114204 2 6 0 -0.993690 0.783698 1.427170 3 6 0 -0.923455 -0.736532 1.452984 4 6 0 -1.307388 -1.371670 0.160027 5 6 0 -2.276107 -0.767438 -0.645283 6 6 0 -2.330862 0.625272 -0.674763 7 1 0 -1.294979 2.420158 -0.022733 8 1 0 -0.001278 1.220483 1.724194 9 1 0 0.105752 -1.071015 1.757172 10 1 0 -1.125003 -2.457878 0.091445 11 1 0 -2.859766 -1.361297 -1.363390 12 1 0 -2.953112 1.136306 -1.423778 13 1 0 -1.736434 1.133283 2.198577 14 1 0 -1.626207 -1.125093 2.242267 15 6 0 1.394546 1.159774 -0.251388 16 6 0 0.278886 0.694224 -1.114551 17 6 0 0.299171 -0.717136 -1.091095 18 6 0 1.446286 -1.118714 -0.229910 19 8 0 2.068539 0.038863 0.276713 20 1 0 -0.091139 1.322700 -1.926992 21 1 0 -0.049324 -1.375636 -1.891840 22 8 0 1.934635 -2.184699 0.109267 23 8 0 1.830299 2.250895 0.080359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198812 0.8838199 0.6775664 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 470.8167113179 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) = -0.502655116245E-01 A.U. after 15 cycles Convg = 0.7466D-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 0.001820220 -0.000135503 -0.002267135 2 6 -0.000222365 -0.000088499 0.000289182 3 6 -0.000259918 -0.000056585 0.000008702 4 6 -0.001653383 -0.000714915 0.000531865 5 6 0.000448759 -0.002585644 0.000309217 6 6 0.000476203 0.001849924 -0.000188422 7 1 -0.000358470 0.000106163 0.000273059 8 1 -0.000078181 -0.000033389 -0.000012684 9 1 -0.000059348 0.000240787 0.000254191 10 1 0.000220329 0.000596732 -0.000355487 11 1 -0.000228858 -0.000292975 0.000322194 12 1 -0.000063209 0.000651455 0.000596181 13 1 0.000120512 -0.000069972 -0.000008424 14 1 -0.000156690 -0.000021743 -0.000131171 15 6 0.000756592 0.000712322 0.000257652 16 6 -0.001673304 -0.000430266 0.001207275 17 6 0.000098396 0.000488493 -0.000591459 18 6 0.000185210 -0.000237667 -0.000010008 19 8 0.000314053 0.000033260 -0.000184509 20 1 -0.000412647 -0.000241952 -0.000058328 21 1 0.000859447 0.000358766 -0.000146544 22 8 -0.000112728 0.000045571 -0.000043394 23 8 -0.000020620 -0.000174363 -0.000051951 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585644 RMS 0.000685535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002029508 RMS 0.000204170 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03674 0.00059 0.00209 0.00455 0.00494 Eigenvalues --- 0.00581 0.00727 0.00823 0.00928 0.00989 Eigenvalues --- 0.01059 0.01410 0.01464 0.01544 0.01671 Eigenvalues --- 0.01690 0.01886 0.01920 0.01962 0.02224 Eigenvalues --- 0.02343 0.02754 0.02872 0.03105 0.03251 Eigenvalues --- 0.03433 0.03780 0.03946 0.03955 0.05209 Eigenvalues --- 0.05360 0.05893 0.05925 0.06396 0.07622 Eigenvalues --- 0.09342 0.10121 0.10381 0.10960 0.15259 Eigenvalues --- 0.22878 0.23654 0.25049 0.25741 0.27092 Eigenvalues --- 0.27475 0.29132 0.29651 0.29972 0.31026 Eigenvalues --- 0.32733 0.33576 0.34325 0.36105 0.36219 Eigenvalues --- 0.37330 0.37382 0.38747 0.42954 0.54393 Eigenvalues --- 0.64755 1.17113 1.17875 Eigenvectors required to have negative eigenvalues: R4 R14 R21 R24 R5 1 0.36893 0.36413 0.21124 0.21102 0.18399 R15 R20 R18 D124 D128 1 0.17501 0.13957 0.13462 -0.13117 0.12866 RFO step: Lambda0=1.200277521D-06 Lambda=-2.79905418D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01110644 RMS(Int)= 0.00011763 Iteration 2 RMS(Cart)= 0.00010819 RMS(Int)= 0.00005910 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81254 0.00031 0.00000 0.00230 0.00234 2.81488 R2 2.63428 -0.00051 0.00000 0.00017 0.00015 2.63443 R3 2.08228 -0.00002 0.00000 0.00058 0.00064 2.08292 R4 4.15285 -0.00050 0.00000 -0.05003 -0.05014 4.10270 R5 4.60975 -0.00048 0.00000 -0.03744 -0.03740 4.57234 R6 2.87629 0.00015 0.00000 -0.00023 -0.00008 2.87621 R7 2.12448 0.00004 0.00000 -0.00041 -0.00036 2.12412 R8 2.12873 -0.00011 0.00000 -0.00053 -0.00053 2.12820 R9 2.81724 0.00001 0.00000 -0.00190 -0.00188 2.81536 R10 2.12430 0.00007 0.00000 -0.00016 -0.00012 2.12418 R11 2.12777 0.00002 0.00000 0.00037 0.00037 2.12814 R12 2.64024 -0.00083 0.00000 -0.00560 -0.00568 2.63455 R13 2.08540 -0.00047 0.00000 -0.00224 -0.00223 2.08318 R14 4.04187 0.00050 0.00000 0.06305 0.06295 4.10482 R15 4.54828 0.00029 0.00000 0.03711 0.03715 4.58543 R16 2.63446 0.00203 0.00000 0.00386 0.00384 2.63830 R17 2.07784 0.00006 0.00000 0.00007 0.00007 2.07792 R18 4.93987 0.00009 0.00000 0.03472 0.03473 4.97460 R19 2.07816 -0.00005 0.00000 -0.00032 -0.00032 2.07784 R20 5.00294 -0.00029 0.00000 -0.02507 -0.02504 4.97791 R21 4.87240 -0.00011 0.00000 -0.03441 -0.03446 4.83794 R22 4.57256 -0.00004 0.00000 -0.00185 -0.00179 4.57078 R23 4.53054 0.00023 0.00000 0.02693 0.02694 4.55748 R24 4.80186 0.00008 0.00000 0.03981 0.03981 4.84167 R25 2.80705 0.00070 0.00000 0.00475 0.00474 2.81179 R26 2.66552 -0.00010 0.00000 -0.00149 -0.00152 2.66400 R27 2.30708 -0.00018 0.00000 -0.00051 -0.00051 2.30656 R28 2.66773 0.00005 0.00000 -0.00356 -0.00364 2.66408 R29 2.06315 0.00028 0.00000 0.00141 0.00144 2.06458 R30 2.81485 0.00021 0.00000 -0.00290 -0.00293 2.81192 R31 2.06687 -0.00033 0.00000 -0.00220 -0.00219 2.06468 R32 2.66166 0.00005 0.00000 0.00236 0.00232 2.66399 R33 2.30659 -0.00009 0.00000 -0.00004 -0.00004 2.30655 A1 2.09388 -0.00018 0.00000 -0.00423 -0.00434 2.08954 A2 2.02589 -0.00003 0.00000 -0.00392 -0.00396 2.02193 A3 1.73097 0.00000 0.00000 0.01169 0.01163 1.74259 A4 2.18587 0.00014 0.00000 0.01744 0.01738 2.20325 A5 2.10433 0.00006 0.00000 -0.00118 -0.00140 2.10293 A6 1.44950 0.00010 0.00000 -0.00022 -0.00020 1.44929 A7 1.40544 0.00019 0.00000 0.00818 0.00818 1.41362 A8 1.98036 0.00004 0.00000 0.00068 0.00070 1.98106 A9 1.92419 -0.00008 0.00000 -0.00056 -0.00063 1.92356 A10 1.87270 0.00007 0.00000 0.00047 0.00048 1.87318 A11 1.92073 0.00005 0.00000 0.00035 0.00036 1.92109 A12 1.90580 -0.00003 0.00000 -0.00078 -0.00080 1.90500 A13 1.85516 -0.00005 0.00000 -0.00021 -0.00018 1.85498 A14 1.98114 0.00016 0.00000 0.00019 0.00021 1.98135 A15 1.92200 -0.00026 0.00000 -0.00213 -0.00208 1.91992 A16 1.90473 0.00015 0.00000 0.00056 0.00054 1.90527 A17 1.92165 0.00007 0.00000 0.00264 0.00256 1.92421 A18 1.87569 -0.00019 0.00000 -0.00235 -0.00233 1.87336 A19 1.85361 0.00006 0.00000 0.00115 0.00116 1.85477 A20 2.08772 0.00004 0.00000 0.00249 0.00238 2.09010 A21 2.01604 0.00010 0.00000 0.00600 0.00591 2.02195 A22 1.75534 -0.00015 0.00000 -0.01256 -0.01260 1.74274 A23 2.22114 -0.00026 0.00000 -0.01806 -0.01811 2.20303 A24 2.09954 -0.00009 0.00000 0.00361 0.00334 2.10288 A25 1.44219 0.00011 0.00000 0.00068 0.00068 1.44287 A26 1.42933 -0.00003 0.00000 -0.01006 -0.01006 1.41927 A27 2.06175 -0.00019 0.00000 0.00024 0.00033 2.06208 A28 2.10704 0.00003 0.00000 0.00068 0.00055 2.10758 A29 2.10006 0.00017 0.00000 0.00037 0.00038 2.10043 A30 1.58666 -0.00033 0.00000 -0.01420 -0.01419 1.57247 A31 2.00640 0.00013 0.00000 0.01002 0.01005 2.01645 A32 2.06124 -0.00006 0.00000 0.00021 0.00025 2.06149 A33 2.11290 -0.00018 0.00000 -0.00442 -0.00441 2.10849 A34 2.09539 0.00025 0.00000 0.00488 0.00482 2.10021 A35 1.56161 -0.00006 0.00000 0.01268 0.01268 1.57429 A36 2.01809 0.00008 0.00000 -0.00135 -0.00139 2.01670 A37 1.85851 0.00011 0.00000 0.00285 0.00268 1.86120 A38 1.86876 0.00005 0.00000 -0.00202 -0.00216 1.86660 A39 1.61985 -0.00020 0.00000 -0.00663 -0.00676 1.61309 A40 1.56069 0.00005 0.00000 -0.01739 -0.01739 1.54330 A41 1.53240 0.00017 0.00000 0.02105 0.02115 1.55355 A42 1.90433 -0.00001 0.00000 -0.00095 -0.00096 1.90337 A43 2.35475 0.00005 0.00000 -0.00101 -0.00104 2.35371 A44 2.02411 -0.00003 0.00000 0.00196 0.00200 2.02611 A45 1.73826 0.00006 0.00000 0.00094 0.00095 1.73921 A46 1.86844 0.00019 0.00000 0.00728 0.00720 1.87564 A47 0.85710 -0.00005 0.00000 0.00529 0.00527 0.86238 A48 2.28103 -0.00002 0.00000 0.00549 0.00543 2.28646 A49 1.55616 0.00022 0.00000 0.00991 0.00990 1.56606 A50 1.37404 -0.00009 0.00000 -0.00486 -0.00483 1.36921 A51 1.57340 0.00001 0.00000 -0.00600 -0.00598 1.56742 A52 2.30631 0.00019 0.00000 0.01042 0.01033 2.31663 A53 1.29002 0.00000 0.00000 0.00678 0.00681 1.29683 A54 1.86804 -0.00006 0.00000 -0.00082 -0.00088 1.86716 A55 2.10198 0.00010 0.00000 -0.00024 -0.00028 2.10170 A56 2.20526 -0.00011 0.00000 -0.00481 -0.00477 2.20048 A57 1.88060 0.00000 0.00000 -0.00615 -0.00624 1.87436 A58 1.72922 0.00005 0.00000 0.00303 0.00304 1.73226 A59 0.87016 -0.00030 0.00000 -0.00770 -0.00772 0.86244 A60 1.57871 0.00018 0.00000 -0.00837 -0.00837 1.57034 A61 2.28484 -0.00015 0.00000 -0.00359 -0.00360 2.28123 A62 1.36880 0.00008 0.00000 -0.00020 -0.00018 1.36861 A63 2.32481 -0.00011 0.00000 -0.00978 -0.00989 2.31491 A64 1.54867 0.00009 0.00000 0.00848 0.00853 1.55720 A65 1.31779 0.00003 0.00000 -0.01129 -0.01128 1.30651 A66 1.86523 -0.00008 0.00000 0.00251 0.00246 1.86770 A67 2.19589 0.00014 0.00000 0.00445 0.00444 2.20033 A68 2.10173 -0.00009 0.00000 0.00019 0.00016 2.10188 A69 1.61403 -0.00009 0.00000 0.00128 0.00118 1.61521 A70 1.50329 0.00007 0.00000 0.02434 0.02429 1.52759 A71 1.58157 0.00007 0.00000 -0.01749 -0.01738 1.56419 A72 1.90351 0.00017 0.00000 -0.00050 -0.00053 1.90298 A73 2.35211 -0.00011 0.00000 0.00172 0.00168 2.35379 A74 2.02756 -0.00007 0.00000 -0.00122 -0.00116 2.02640 A75 1.88319 -0.00002 0.00000 0.00019 0.00016 1.88335 D1 0.57292 0.00022 0.00000 0.00396 0.00390 0.57681 D2 2.73629 0.00025 0.00000 0.00448 0.00441 2.74070 D3 -1.53374 0.00019 0.00000 0.00420 0.00414 -1.52961 D4 -2.92898 -0.00019 0.00000 -0.02357 -0.02357 -2.95254 D5 -0.76561 -0.00016 0.00000 -0.02305 -0.02306 -0.78866 D6 1.24754 -0.00022 0.00000 -0.02333 -0.02333 1.22422 D7 -1.13658 0.00003 0.00000 -0.01147 -0.01152 -1.14810 D8 1.02679 0.00007 0.00000 -0.01094 -0.01101 1.01578 D9 3.03994 0.00001 0.00000 -0.01123 -0.01128 3.02867 D10 -1.23653 0.00012 0.00000 -0.00541 -0.00536 -1.24188 D11 0.92685 0.00016 0.00000 -0.00488 -0.00484 0.92200 D12 2.94000 0.00010 0.00000 -0.00517 -0.00511 2.93488 D13 -0.58929 -0.00021 0.00000 -0.00844 -0.00839 -0.59768 D14 2.72903 -0.00025 0.00000 -0.01325 -0.01315 2.71588 D15 2.92894 0.00024 0.00000 0.02094 0.02093 2.94986 D16 -0.03593 0.00020 0.00000 0.01614 0.01617 -0.01976 D17 1.62592 -0.00003 0.00000 0.01095 0.01088 1.63680 D18 -1.33895 -0.00007 0.00000 0.00615 0.00612 -1.33283 D19 -0.85097 -0.00014 0.00000 -0.01461 -0.01455 -0.86553 D20 1.09084 -0.00013 0.00000 -0.01294 -0.01295 1.07789 D21 -0.00392 -0.00006 0.00000 -0.00265 -0.00264 -0.00656 D22 2.15955 -0.00005 0.00000 -0.00069 -0.00073 2.15882 D23 -2.09536 -0.00003 0.00000 -0.00018 -0.00019 -2.09555 D24 -2.16917 -0.00003 0.00000 -0.00268 -0.00261 -2.17178 D25 -0.00570 -0.00001 0.00000 -0.00071 -0.00070 -0.00640 D26 2.02258 0.00001 0.00000 -0.00021 -0.00017 2.02241 D27 2.08397 0.00002 0.00000 -0.00217 -0.00214 2.08183 D28 -2.03574 0.00004 0.00000 -0.00020 -0.00023 -2.03597 D29 -0.00747 0.00006 0.00000 0.00031 0.00031 -0.00716 D30 -0.77722 0.00004 0.00000 0.02914 0.02914 -0.74809 D31 1.42023 0.00007 0.00000 0.02986 0.02985 1.45008 D32 -2.80140 0.00003 0.00000 0.02899 0.02899 -2.77241 D33 -0.57063 -0.00019 0.00000 0.00321 0.00325 -0.56738 D34 2.98817 -0.00031 0.00000 -0.02759 -0.02759 2.96058 D35 1.16708 -0.00019 0.00000 -0.01217 -0.01213 1.15495 D36 1.24985 -0.00020 0.00000 -0.00758 -0.00760 1.24226 D37 -2.73428 -0.00003 0.00000 0.00383 0.00385 -2.73043 D38 0.82451 -0.00015 0.00000 -0.02696 -0.02699 0.79753 D39 -0.99658 -0.00003 0.00000 -0.01154 -0.01153 -1.00810 D40 -0.91380 -0.00004 0.00000 -0.00696 -0.00699 -0.92079 D41 1.53725 -0.00004 0.00000 0.00240 0.00244 1.53969 D42 -1.18714 -0.00015 0.00000 -0.02839 -0.02840 -1.21554 D43 -3.00823 -0.00004 0.00000 -0.01297 -0.01294 -3.02117 D44 -2.92546 -0.00004 0.00000 -0.00838 -0.00840 -2.93386 D45 -1.49342 0.00003 0.00000 0.02834 0.02834 -1.46508 D46 0.70413 0.00011 0.00000 0.02895 0.02895 0.73308 D47 2.72969 -0.00005 0.00000 0.02813 0.02813 2.75782 D48 0.60598 0.00007 0.00000 -0.00777 -0.00779 0.59819 D49 -2.71622 0.00010 0.00000 0.00031 0.00026 -2.71595 D50 -2.97296 0.00024 0.00000 0.02507 0.02510 -2.94786 D51 -0.01197 0.00027 0.00000 0.03314 0.03315 0.02118 D52 -1.64474 0.00030 0.00000 0.01252 0.01259 -1.63216 D53 1.31625 0.00033 0.00000 0.02059 0.02064 1.33688 D54 -1.05255 0.00011 0.00000 -0.01224 -0.01224 -1.06479 D55 0.88621 0.00004 0.00000 -0.01009 -0.01017 0.87603 D56 -0.01393 0.00013 0.00000 0.01117 0.01117 -0.00276 D57 2.95278 0.00012 0.00000 0.01495 0.01494 2.96771 D58 0.86480 -0.00002 0.00000 0.00664 0.00653 0.87133 D59 -2.97567 0.00011 0.00000 0.00309 0.00313 -2.97253 D60 -0.00896 0.00011 0.00000 0.00688 0.00690 -0.00206 D61 -2.09694 -0.00003 0.00000 -0.00143 -0.00151 -2.09845 D62 -0.88337 0.00010 0.00000 0.00565 0.00577 -0.87760 D63 2.08333 0.00009 0.00000 0.00944 0.00954 2.09287 D64 -0.00465 -0.00004 0.00000 0.00113 0.00113 -0.00352 D65 2.67440 0.00000 0.00000 0.00524 0.00532 2.67972 D66 0.00872 0.00008 0.00000 -0.00215 -0.00214 0.00657 D67 1.98110 0.00009 0.00000 -0.00796 -0.00795 1.97315 D68 -2.20024 -0.00001 0.00000 -0.00885 -0.00887 -2.20910 D69 -1.43834 0.00005 0.00000 0.00088 0.00091 -1.43743 D70 2.17917 0.00013 0.00000 -0.00651 -0.00655 2.17261 D71 -2.13164 0.00014 0.00000 -0.01232 -0.01236 -2.14399 D72 -0.02979 0.00004 0.00000 -0.01320 -0.01328 -0.04307 D73 -2.68276 0.00000 0.00000 0.00417 0.00410 -2.67866 D74 -1.94523 -0.00002 0.00000 -0.01185 -0.01191 -1.95714 D75 0.00861 0.00008 0.00000 -0.00202 -0.00204 0.00657 D76 2.23217 -0.00007 0.00000 -0.00876 -0.00876 2.22342 D77 1.44592 -0.00027 0.00000 -0.00825 -0.00830 1.43762 D78 2.18344 -0.00030 0.00000 -0.02426 -0.02430 2.15914 D79 -2.14590 -0.00019 0.00000 -0.01443 -0.01444 -2.16034 D80 0.07766 -0.00035 0.00000 -0.02118 -0.02115 0.05651 D81 0.10746 -0.00003 0.00000 -0.02664 -0.02657 0.08089 D82 -1.79678 -0.00002 0.00000 -0.02480 -0.02491 -1.82169 D83 2.46149 0.00002 0.00000 -0.02696 -0.02688 2.43461 D84 -0.03598 0.00003 0.00000 -0.02315 -0.02317 -0.05915 D85 1.86555 0.00021 0.00000 -0.02318 -0.02309 1.84246 D86 -2.38973 0.00014 0.00000 -0.02369 -0.02380 -2.41353 D87 0.36563 0.00012 0.00000 0.01608 0.01603 0.38166 D88 0.24000 0.00014 0.00000 0.02425 0.02430 0.26429 D89 0.77326 0.00010 0.00000 0.01654 0.01648 0.78974 D90 -1.57650 -0.00009 0.00000 0.00803 0.00808 -1.56842 D91 2.01847 0.00008 0.00000 0.02084 0.02084 2.03931 D92 1.94273 0.00011 0.00000 -0.00469 -0.00477 1.93796 D93 1.81710 0.00012 0.00000 0.00348 0.00350 1.82059 D94 2.35036 0.00008 0.00000 -0.00423 -0.00432 2.34604 D95 0.00060 -0.00011 0.00000 -0.01274 -0.01272 -0.01211 D96 -2.68761 0.00007 0.00000 0.00007 0.00004 -2.68757 D97 -1.19985 0.00008 0.00000 -0.00701 -0.00705 -1.20690 D98 -1.32548 0.00010 0.00000 0.00116 0.00122 -1.32426 D99 -0.79222 0.00006 0.00000 -0.00655 -0.00660 -0.79882 D100 3.14121 -0.00014 0.00000 -0.01506 -0.01500 3.12621 D101 0.45300 0.00004 0.00000 -0.00224 -0.00224 0.45076 D102 1.63658 -0.00013 0.00000 -0.01097 -0.01109 1.62548 D103 0.01737 0.00006 0.00000 0.00207 0.00206 0.01943 D104 -3.12345 0.00008 0.00000 0.00390 0.00386 -3.11959 D105 -0.02364 0.00001 0.00000 0.01578 0.01577 -0.00787 D106 0.45982 -0.00013 0.00000 0.00711 0.00713 0.46696 D107 -0.04135 -0.00002 0.00000 0.02355 0.02345 -0.01790 D108 -1.86800 -0.00001 0.00000 0.01381 0.01385 -1.85415 D109 1.78649 0.00008 0.00000 -0.00011 -0.00015 1.78635 D110 -0.48805 0.00009 0.00000 0.00978 0.00974 -0.47831 D111 -0.00459 -0.00005 0.00000 0.00110 0.00111 -0.00348 D112 -0.50576 0.00006 0.00000 0.01754 0.01743 -0.48834 D113 -2.33242 0.00007 0.00000 0.00781 0.00783 -2.32459 D114 1.32208 0.00016 0.00000 -0.00612 -0.00617 1.31591 D115 -0.02837 0.00007 0.00000 0.02305 0.02312 -0.00526 D116 0.45508 -0.00007 0.00000 0.01437 0.01449 0.46957 D117 -0.04609 0.00004 0.00000 0.03081 0.03081 -0.01528 D118 -1.87274 0.00005 0.00000 0.02108 0.02121 -1.85153 D119 1.78176 0.00014 0.00000 0.00715 0.00721 1.78896 D120 1.82711 0.00013 0.00000 0.01947 0.01941 1.84652 D121 2.31057 0.00000 0.00000 0.01080 0.01078 2.32135 D122 1.80940 0.00010 0.00000 0.02724 0.02710 1.83650 D123 -0.01725 0.00011 0.00000 0.01750 0.01750 0.00025 D124 -2.64594 0.00021 0.00000 0.00358 0.00350 -2.64244 D125 -1.80253 0.00001 0.00000 0.00731 0.00733 -1.79520 D126 -1.31907 -0.00012 0.00000 -0.00136 -0.00131 -1.32037 D127 -1.82024 -0.00001 0.00000 0.01508 0.01501 -1.80523 D128 2.63629 -0.00001 0.00000 0.00534 0.00541 2.64171 D129 0.00760 0.00009 0.00000 -0.00858 -0.00859 -0.00098 D130 -0.40809 -0.00002 0.00000 0.01406 0.01407 -0.39402 D131 -1.92237 -0.00007 0.00000 -0.01212 -0.01204 -1.93441 D132 1.22084 -0.00002 0.00000 -0.00919 -0.00915 1.21169 D133 -0.30520 -0.00013 0.00000 0.02088 0.02080 -0.28440 D134 -1.81949 -0.00017 0.00000 -0.00531 -0.00530 -1.82479 D135 1.32372 -0.00012 0.00000 -0.00237 -0.00241 1.32131 D136 -0.81574 0.00008 0.00000 0.01572 0.01571 -0.80004 D137 -2.33003 0.00003 0.00000 -0.01047 -0.01040 -2.34042 D138 0.81318 0.00008 0.00000 -0.00753 -0.00751 0.80567 D139 1.54287 -0.00003 0.00000 0.00930 0.00921 1.55208 D140 0.02859 -0.00007 0.00000 -0.01688 -0.01689 0.01169 D141 -3.11139 -0.00003 0.00000 -0.01395 -0.01400 -3.12540 D142 -2.07835 -0.00004 0.00000 0.02377 0.02372 -2.05463 D143 2.69056 -0.00008 0.00000 -0.00241 -0.00238 2.68817 D144 -0.44942 -0.00003 0.00000 0.00052 0.00051 -0.44892 D145 -1.62143 0.00008 0.00000 -0.00086 -0.00074 -1.62217 D146 -0.02816 0.00000 0.00000 0.00891 0.00890 -0.01927 D147 3.11215 -0.00003 0.00000 0.00659 0.00662 3.11877 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.046928 0.001800 NO RMS Displacement 0.011109 0.001200 NO Predicted change in Energy=-1.463509D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390245 1.347828 0.135594 2 6 0 -0.986182 0.755695 1.441322 3 6 0 -0.970772 -0.766251 1.438904 4 6 0 -1.371378 -1.362882 0.133865 5 6 0 -2.309113 -0.711331 -0.665996 6 6 0 -2.317821 0.684771 -0.666540 7 1 0 -1.238097 2.434696 0.033173 8 1 0 0.018879 1.151139 1.752657 9 1 0 0.044518 -1.140987 1.742691 10 1 0 -1.205124 -2.447690 0.030084 11 1 0 -2.910225 -1.270911 -1.397177 12 1 0 -2.924410 1.236011 -1.399470 13 1 0 -1.720882 1.116454 2.214879 14 1 0 -1.692345 -1.144498 2.216403 15 6 0 1.409347 1.143911 -0.226460 16 6 0 0.281286 0.710015 -1.094309 17 6 0 0.286844 -0.699721 -1.102614 18 6 0 1.417989 -1.135685 -0.239709 19 8 0 2.062404 0.003564 0.283890 20 1 0 -0.078939 1.356727 -1.897816 21 1 0 -0.069156 -1.339641 -1.913475 22 8 0 1.883407 -2.214895 0.089667 23 8 0 1.866295 2.222560 0.116369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489569 0.000000 3 C 2.518711 1.522026 0.000000 4 C 2.710777 2.519165 1.489826 0.000000 5 C 2.393115 2.888443 2.494951 1.394146 0.000000 6 C 1.394081 2.494269 2.890139 2.393593 1.396129 7 H 1.102235 2.205763 3.506224 3.801251 3.396086 8 H 2.153883 1.124034 2.180420 3.297515 3.839039 9 H 3.291734 2.179580 1.124068 2.154604 3.394990 10 H 3.801495 3.507308 2.206113 1.102370 2.172156 11 H 3.393747 3.983234 3.472681 2.172693 1.099587 12 H 2.173151 3.472396 3.985238 3.393711 2.169957 13 H 2.118084 1.126197 2.170110 3.255746 3.462117 14 H 3.260786 2.170288 1.126163 2.118414 2.979305 15 C 2.830261 2.944616 3.476653 3.761153 4.178762 16 C 2.171056 2.835134 3.188131 2.921748 2.985606 17 C 2.922028 3.195378 2.836431 2.172180 2.632444 18 C 3.767608 3.490447 2.942856 2.823428 3.775326 19 O 3.708076 3.346524 3.335690 3.698721 4.530289 20 H 2.419578 3.512004 4.054146 3.632409 3.281451 21 H 3.628561 4.060300 3.518542 2.426505 2.639770 22 O 4.838585 4.345793 3.473521 3.364744 4.517627 23 O 3.372029 3.470420 4.327936 4.830965 5.162736 6 7 8 9 10 6 C 0.000000 7 H 2.172013 0.000000 8 H 3.395612 2.486792 0.000000 9 H 3.836461 4.165701 2.292291 0.000000 10 H 3.396423 4.882499 4.173369 2.490402 0.000000 11 H 2.170130 4.309691 4.936337 4.313485 2.515800 12 H 1.099546 2.516538 4.313474 4.933339 4.309202 13 H 2.974099 2.594357 1.800450 2.904417 4.212180 14 H 3.471139 4.217045 2.900569 1.800309 2.591464 15 C 3.781039 2.956771 2.418750 3.310750 4.449817 16 C 2.634194 2.560130 2.892864 3.395709 3.666712 17 C 2.981821 3.666064 3.413218 2.889497 2.562103 18 C 4.177621 4.458349 3.340148 2.411713 2.945313 19 O 4.533622 4.106893 2.765899 2.740431 4.092652 20 H 2.641999 2.496875 3.657565 4.416685 4.411199 21 H 3.272550 4.404711 4.433086 3.663323 2.509107 22 O 5.160448 5.600507 4.191918 2.695788 3.097865 23 O 4.525988 3.112743 2.690413 4.156590 5.590375 11 12 13 14 15 11 H 0.000000 12 H 2.506963 0.000000 13 H 4.490100 3.811338 0.000000 14 H 3.815386 4.501038 2.261132 0.000000 15 C 5.085336 4.490644 3.969788 4.563429 0.000000 16 C 3.768493 3.262864 3.889035 4.277295 1.487935 17 C 3.261024 3.761294 4.281963 3.889845 2.329514 18 C 4.482349 5.081969 4.577078 3.963174 2.279650 19 O 5.401602 5.405639 4.390956 4.376162 1.409727 20 H 3.895035 2.891302 4.434858 5.077992 2.248047 21 H 2.888418 3.879518 5.079755 4.441703 3.346643 22 O 5.106928 6.102572 5.348393 4.295900 3.406794 23 O 6.108215 5.120732 4.300587 5.330210 1.220580 16 17 18 19 20 16 C 0.000000 17 C 1.409771 0.000000 18 C 2.330031 1.488004 0.000000 19 O 2.360273 2.360003 1.409721 0.000000 20 H 1.092530 2.234976 3.346972 3.343088 0.000000 21 H 2.234934 1.092580 2.248264 3.343076 2.696431 22 O 3.538883 2.503258 1.220572 2.234127 4.534023 23 O 2.503155 3.538404 3.406696 2.233935 2.930963 21 22 23 21 H 0.000000 22 O 2.931066 0.000000 23 O 4.533818 4.437568 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 -1.376855 1.353161 0.127074 2 6 0 -0.971276 0.768882 1.435868 3 6 0 -0.958908 -0.753074 1.443510 4 6 0 -1.363399 -1.357534 0.143280 5 6 0 -2.301483 -0.709415 -0.658956 6 6 0 -2.307407 0.686667 -0.668740 7 1 0 -1.222750 2.439018 0.017136 8 1 0 0.035213 1.164361 1.742509 9 1 0 0.056258 -1.127828 1.747689 10 1 0 -1.199525 -2.443338 0.046353 11 1 0 -2.905220 -1.272619 -1.385175 12 1 0 -2.914408 1.234256 -1.404062 13 1 0 -1.703655 1.136234 2.208522 14 1 0 -1.679627 -1.124710 2.224979 15 6 0 1.421571 1.141225 -0.239366 16 6 0 0.290856 0.703855 -1.102002 17 6 0 0.293584 -0.705913 -1.100970 18 6 0 1.425637 -1.138421 -0.237518 19 8 0 2.073404 0.002975 0.277191 20 1 0 -0.069737 1.345950 -1.909038 21 1 0 -0.065367 -1.350476 -1.906838 22 8 0 1.889581 -2.216358 0.098051 23 8 0 1.881378 2.221202 0.095364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195205 0.8817392 0.6761468 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 470.6253100484 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) = -0.504146355768E-01 A.U. after 15 cycles Convg = 0.5099D-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 -0.000509762 0.000303027 0.000150587 2 6 0.000004016 0.000018237 0.000015010 3 6 0.000037942 -0.000043770 -0.000069061 4 6 -0.000485000 -0.000133929 0.000156319 5 6 0.000152743 -0.001257726 -0.000060860 6 6 0.000053029 0.001091652 0.000041076 7 1 -0.000004850 0.000022270 -0.000008579 8 1 0.000024203 -0.000088559 0.000018490 9 1 -0.000031077 -0.000034777 0.000027089 10 1 0.000013050 0.000085511 -0.000001046 11 1 -0.000041807 -0.000062888 0.000075386 12 1 -0.000057467 0.000105257 0.000123664 13 1 0.000000224 0.000017787 -0.000017382 14 1 -0.000020523 0.000006127 -0.000039355 15 6 0.000163030 0.000115611 0.000272780 16 6 0.000213152 -0.000322636 -0.000359488 17 6 0.000222370 0.000169358 -0.000087736 18 6 0.000288247 0.000011853 -0.000068278 19 8 0.000071423 -0.000010543 -0.000102436 20 1 0.000087229 -0.000074619 -0.000135676 21 1 -0.000039017 0.000073004 0.000047251 22 8 -0.000086635 0.000076021 0.000037164 23 8 -0.000054520 -0.000066268 -0.000014919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257726 RMS 0.000245972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001012602 RMS 0.000081371 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03744 0.00076 0.00210 0.00462 0.00497 Eigenvalues --- 0.00595 0.00736 0.00825 0.00918 0.00994 Eigenvalues --- 0.01076 0.01410 0.01470 0.01545 0.01671 Eigenvalues --- 0.01691 0.01885 0.01927 0.01965 0.02229 Eigenvalues --- 0.02346 0.02754 0.02870 0.03105 0.03250 Eigenvalues --- 0.03434 0.03780 0.03948 0.03955 0.05209 Eigenvalues --- 0.05358 0.05892 0.05927 0.06397 0.07616 Eigenvalues --- 0.09343 0.10121 0.10383 0.10959 0.15256 Eigenvalues --- 0.22877 0.23652 0.25054 0.25743 0.27093 Eigenvalues --- 0.27476 0.29119 0.29658 0.29973 0.31029 Eigenvalues --- 0.32734 0.33577 0.34326 0.36102 0.36211 Eigenvalues --- 0.37331 0.37372 0.38748 0.42953 0.54386 Eigenvalues --- 0.64719 1.17114 1.17875 Eigenvectors required to have negative eigenvalues: R14 R4 R24 R21 R5 1 0.36779 0.36457 0.21303 0.20877 0.17583 R15 R18 R20 D128 D124 1 0.17442 0.13915 0.13570 0.13318 -0.12889 RFO step: Lambda0=4.758210488D-06 Lambda=-1.37728858D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00384160 RMS(Int)= 0.00001420 Iteration 2 RMS(Cart)= 0.00001307 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81488 0.00008 0.00000 0.00030 0.00030 2.81518 R2 2.63443 -0.00018 0.00000 0.00072 0.00073 2.63516 R3 2.08292 -0.00005 0.00000 -0.00003 -0.00002 2.08290 R4 4.10270 0.00020 0.00000 -0.00140 -0.00141 4.10130 R5 4.57234 0.00012 0.00000 0.00670 0.00670 4.57904 R6 2.87621 0.00013 0.00000 0.00012 0.00013 2.87634 R7 2.12412 0.00003 0.00000 -0.00003 -0.00002 2.12410 R8 2.12820 -0.00001 0.00000 -0.00008 -0.00008 2.12813 R9 2.81536 -0.00002 0.00000 -0.00005 -0.00005 2.81531 R10 2.12418 0.00003 0.00000 -0.00005 -0.00004 2.12414 R11 2.12814 -0.00002 0.00000 -0.00001 -0.00001 2.12813 R12 2.63455 -0.00025 0.00000 0.00069 0.00069 2.63525 R13 2.08318 -0.00010 0.00000 -0.00018 -0.00018 2.08300 R14 4.10482 0.00018 0.00000 -0.00371 -0.00372 4.10111 R15 4.58543 0.00005 0.00000 -0.00566 -0.00566 4.57977 R16 2.63830 0.00101 0.00000 0.00097 0.00098 2.63928 R17 2.07792 0.00000 0.00000 -0.00018 -0.00018 2.07774 R18 4.97460 0.00008 0.00000 0.00374 0.00374 4.97834 R19 2.07784 0.00000 0.00000 -0.00011 -0.00011 2.07773 R20 4.97791 0.00011 0.00000 0.00187 0.00186 4.97976 R21 4.83794 0.00014 0.00000 0.00017 0.00017 4.83812 R22 4.57078 0.00002 0.00000 -0.00811 -0.00810 4.56267 R23 4.55748 0.00004 0.00000 0.00913 0.00913 4.56661 R24 4.84167 0.00008 0.00000 -0.00375 -0.00374 4.83793 R25 2.81179 0.00022 0.00000 0.00050 0.00049 2.81228 R26 2.66400 -0.00008 0.00000 -0.00014 -0.00015 2.66385 R27 2.30656 -0.00008 0.00000 -0.00009 -0.00009 2.30647 R28 2.66408 0.00006 0.00000 0.00093 0.00092 2.66500 R29 2.06458 0.00002 0.00000 0.00004 0.00005 2.06463 R30 2.81192 0.00011 0.00000 0.00033 0.00033 2.81225 R31 2.06468 -0.00005 0.00000 0.00004 0.00004 2.06472 R32 2.66399 -0.00007 0.00000 -0.00021 -0.00022 2.66377 R33 2.30655 -0.00009 0.00000 -0.00006 -0.00006 2.30648 A1 2.08954 -0.00001 0.00000 -0.00047 -0.00046 2.08908 A2 2.02193 0.00003 0.00000 0.00015 0.00015 2.02208 A3 1.74259 -0.00007 0.00000 -0.00090 -0.00091 1.74168 A4 2.20325 -0.00007 0.00000 -0.00110 -0.00112 2.20213 A5 2.10293 -0.00001 0.00000 -0.00015 -0.00015 2.10278 A6 1.44929 0.00001 0.00000 -0.00075 -0.00075 1.44855 A7 1.41362 0.00001 0.00000 0.00305 0.00305 1.41667 A8 1.98106 0.00004 0.00000 0.00020 0.00019 1.98125 A9 1.92356 0.00002 0.00000 0.00055 0.00054 1.92410 A10 1.87318 -0.00004 0.00000 -0.00013 -0.00012 1.87306 A11 1.92109 -0.00006 0.00000 -0.00095 -0.00093 1.92016 A12 1.90500 0.00003 0.00000 0.00025 0.00025 1.90524 A13 1.85498 0.00000 0.00000 0.00010 0.00010 1.85508 A14 1.98135 0.00007 0.00000 -0.00005 -0.00006 1.98129 A15 1.91992 -0.00006 0.00000 0.00047 0.00049 1.92041 A16 1.90527 0.00002 0.00000 -0.00018 -0.00018 1.90509 A17 1.92421 0.00000 0.00000 -0.00025 -0.00027 1.92394 A18 1.87336 -0.00005 0.00000 -0.00025 -0.00024 1.87312 A19 1.85477 0.00001 0.00000 0.00026 0.00026 1.85504 A20 2.09010 0.00005 0.00000 -0.00120 -0.00120 2.08890 A21 2.02195 0.00000 0.00000 0.00028 0.00027 2.02222 A22 1.74274 -0.00005 0.00000 -0.00022 -0.00022 1.74251 A23 2.20303 -0.00007 0.00000 0.00009 0.00007 2.20310 A24 2.10288 -0.00003 0.00000 -0.00013 -0.00013 2.10275 A25 1.44287 0.00000 0.00000 0.00428 0.00428 1.44715 A26 1.41927 0.00001 0.00000 -0.00192 -0.00192 1.41735 A27 2.06208 -0.00009 0.00000 -0.00056 -0.00056 2.06152 A28 2.10758 0.00003 0.00000 0.00018 0.00019 2.10777 A29 2.10043 0.00007 0.00000 0.00088 0.00087 2.10131 A30 1.57247 -0.00009 0.00000 0.00104 0.00103 1.57350 A31 2.01645 0.00003 0.00000 0.00370 0.00371 2.02016 A32 2.06149 -0.00006 0.00000 0.00009 0.00009 2.06158 A33 2.10849 -0.00001 0.00000 -0.00079 -0.00079 2.10770 A34 2.10021 0.00007 0.00000 0.00101 0.00101 2.10122 A35 1.57429 -0.00010 0.00000 -0.00103 -0.00103 1.57325 A36 2.01670 0.00003 0.00000 0.00366 0.00366 2.02036 A37 1.86120 0.00006 0.00000 0.00380 0.00378 1.86498 A38 1.86660 0.00005 0.00000 -0.00294 -0.00296 1.86364 A39 1.61309 -0.00004 0.00000 -0.00075 -0.00077 1.61232 A40 1.54330 0.00003 0.00000 -0.00448 -0.00448 1.53882 A41 1.55355 0.00003 0.00000 0.00395 0.00397 1.55751 A42 1.90337 0.00003 0.00000 -0.00003 -0.00003 1.90334 A43 2.35371 -0.00001 0.00000 -0.00013 -0.00013 2.35358 A44 2.02611 -0.00002 0.00000 0.00016 0.00016 2.02627 A45 1.73921 0.00000 0.00000 -0.00120 -0.00120 1.73801 A46 1.87564 0.00004 0.00000 -0.00052 -0.00052 1.87512 A47 0.86238 -0.00007 0.00000 -0.00010 -0.00010 0.86228 A48 2.28646 -0.00006 0.00000 -0.00079 -0.00080 2.28567 A49 1.56606 0.00009 0.00000 0.00175 0.00174 1.56780 A50 1.36921 -0.00003 0.00000 0.00123 0.00124 1.37046 A51 1.56742 0.00001 0.00000 -0.00283 -0.00283 1.56459 A52 2.31663 0.00001 0.00000 -0.00060 -0.00062 2.31602 A53 1.29683 -0.00001 0.00000 0.00586 0.00586 1.30269 A54 1.86716 -0.00006 0.00000 -0.00001 0.00000 1.86716 A55 2.10170 0.00004 0.00000 -0.00007 -0.00008 2.10163 A56 2.20048 0.00002 0.00000 -0.00143 -0.00144 2.19905 A57 1.87436 0.00003 0.00000 0.00085 0.00084 1.87520 A58 1.73226 0.00003 0.00000 0.00473 0.00473 1.73699 A59 0.86244 -0.00009 0.00000 0.00003 0.00003 0.86247 A60 1.57034 0.00010 0.00000 -0.00172 -0.00172 1.56863 A61 2.28123 -0.00003 0.00000 0.00384 0.00383 2.28506 A62 1.36861 -0.00006 0.00000 0.00115 0.00115 1.36977 A63 2.31491 0.00000 0.00000 0.00124 0.00122 2.31613 A64 1.55720 0.00004 0.00000 0.00581 0.00580 1.56300 A65 1.30651 -0.00001 0.00000 -0.00275 -0.00274 1.30377 A66 1.86770 -0.00005 0.00000 -0.00042 -0.00042 1.86727 A67 2.20033 0.00002 0.00000 -0.00150 -0.00150 2.19883 A68 2.10188 0.00003 0.00000 0.00004 0.00004 2.10192 A69 1.61521 -0.00006 0.00000 -0.00262 -0.00263 1.61258 A70 1.52759 0.00003 0.00000 0.00986 0.00986 1.53745 A71 1.56419 0.00001 0.00000 -0.00606 -0.00605 1.55814 A72 1.90298 0.00007 0.00000 0.00032 0.00032 1.90331 A73 2.35379 -0.00003 0.00000 -0.00024 -0.00025 2.35355 A74 2.02640 -0.00004 0.00000 -0.00008 -0.00007 2.02633 A75 1.88335 0.00000 0.00000 0.00020 0.00019 1.88354 D1 0.57681 0.00002 0.00000 -0.00344 -0.00344 0.57337 D2 2.74070 -0.00002 0.00000 -0.00411 -0.00411 2.73658 D3 -1.52961 -0.00002 0.00000 -0.00378 -0.00378 -1.53339 D4 -2.95254 0.00006 0.00000 -0.00472 -0.00472 -2.95726 D5 -0.78866 0.00003 0.00000 -0.00540 -0.00539 -0.79405 D6 1.22422 0.00002 0.00000 -0.00506 -0.00506 1.21916 D7 -1.14810 0.00003 0.00000 -0.00421 -0.00421 -1.15231 D8 1.01578 0.00000 0.00000 -0.00489 -0.00488 1.01090 D9 3.02867 -0.00001 0.00000 -0.00455 -0.00455 3.02412 D10 -1.24188 0.00007 0.00000 -0.00107 -0.00107 -1.24295 D11 0.92200 0.00003 0.00000 -0.00174 -0.00174 0.92026 D12 2.93488 0.00002 0.00000 -0.00141 -0.00141 2.93347 D13 -0.59768 0.00001 0.00000 -0.00215 -0.00214 -0.59983 D14 2.71588 0.00000 0.00000 -0.00430 -0.00429 2.71159 D15 2.94986 -0.00005 0.00000 -0.00087 -0.00087 2.94899 D16 -0.01976 -0.00006 0.00000 -0.00302 -0.00301 -0.02277 D17 1.63680 -0.00007 0.00000 -0.00407 -0.00408 1.63272 D18 -1.33283 -0.00008 0.00000 -0.00621 -0.00622 -1.33904 D19 -0.86553 -0.00002 0.00000 -0.00466 -0.00466 -0.87019 D20 1.07789 -0.00007 0.00000 -0.00531 -0.00531 1.07258 D21 -0.00656 0.00000 0.00000 0.00734 0.00734 0.00078 D22 2.15882 0.00001 0.00000 0.00733 0.00732 2.16614 D23 -2.09555 0.00001 0.00000 0.00781 0.00781 -2.08775 D24 -2.17178 -0.00001 0.00000 0.00720 0.00721 -2.16457 D25 -0.00640 0.00000 0.00000 0.00719 0.00719 0.00079 D26 2.02241 0.00000 0.00000 0.00767 0.00768 2.03009 D27 2.08183 0.00000 0.00000 0.00747 0.00748 2.08931 D28 -2.03597 0.00001 0.00000 0.00746 0.00745 -2.02852 D29 -0.00716 0.00001 0.00000 0.00794 0.00794 0.00079 D30 -0.74809 -0.00003 0.00000 0.00726 0.00727 -0.74082 D31 1.45008 0.00000 0.00000 0.00723 0.00722 1.45731 D32 -2.77241 0.00001 0.00000 0.00708 0.00708 -2.76533 D33 -0.56738 -0.00004 0.00000 -0.00704 -0.00704 -0.57442 D34 2.96058 -0.00007 0.00000 -0.00418 -0.00418 2.95640 D35 1.15495 -0.00002 0.00000 -0.00395 -0.00395 1.15099 D36 1.24226 -0.00005 0.00000 -0.00181 -0.00181 1.24045 D37 -2.73043 -0.00002 0.00000 -0.00743 -0.00743 -2.73786 D38 0.79753 -0.00005 0.00000 -0.00456 -0.00457 0.79296 D39 -1.00810 0.00000 0.00000 -0.00434 -0.00434 -1.01245 D40 -0.92079 -0.00002 0.00000 -0.00219 -0.00219 -0.92299 D41 1.53969 -0.00001 0.00000 -0.00747 -0.00747 1.53222 D42 -1.21554 -0.00004 0.00000 -0.00460 -0.00461 -1.22015 D43 -3.02117 0.00001 0.00000 -0.00438 -0.00438 -3.02555 D44 -2.93386 -0.00001 0.00000 -0.00224 -0.00223 -2.93609 D45 -1.46508 0.00001 0.00000 0.00720 0.00721 -1.45787 D46 0.73308 0.00006 0.00000 0.00730 0.00729 0.74037 D47 2.75782 0.00001 0.00000 0.00702 0.00702 2.76484 D48 0.59819 -0.00002 0.00000 0.00146 0.00145 0.59964 D49 -2.71595 0.00000 0.00000 0.00482 0.00481 -2.71115 D50 -2.94786 0.00002 0.00000 -0.00147 -0.00147 -2.94933 D51 0.02118 0.00004 0.00000 0.00189 0.00189 0.02307 D52 -1.63216 0.00005 0.00000 -0.00098 -0.00098 -1.63313 D53 1.33688 0.00007 0.00000 0.00238 0.00238 1.33927 D54 -1.06479 0.00003 0.00000 -0.00558 -0.00559 -1.07038 D55 0.87603 0.00000 0.00000 -0.00390 -0.00390 0.87213 D56 -0.00276 0.00003 0.00000 0.00312 0.00312 0.00036 D57 2.96771 0.00002 0.00000 0.00507 0.00507 2.97278 D58 0.87133 0.00003 0.00000 0.00100 0.00099 0.87232 D59 -2.97253 0.00001 0.00000 -0.00016 -0.00016 -2.97269 D60 -0.00206 0.00000 0.00000 0.00179 0.00179 -0.00027 D61 -2.09845 0.00001 0.00000 -0.00228 -0.00228 -2.10073 D62 -0.87760 0.00000 0.00000 0.00532 0.00532 -0.87228 D63 2.09287 0.00000 0.00000 0.00727 0.00727 2.10014 D64 -0.00352 0.00001 0.00000 0.00320 0.00320 -0.00032 D65 2.67972 -0.00004 0.00000 -0.00011 -0.00011 2.67960 D66 0.00657 -0.00001 0.00000 -0.00598 -0.00598 0.00060 D67 1.97315 0.00001 0.00000 -0.00678 -0.00679 1.96636 D68 -2.20910 -0.00001 0.00000 -0.00469 -0.00469 -2.21379 D69 -1.43743 -0.00001 0.00000 0.00271 0.00271 -1.43471 D70 2.17261 0.00002 0.00000 -0.00316 -0.00315 2.16946 D71 -2.14399 0.00004 0.00000 -0.00396 -0.00396 -2.14795 D72 -0.04307 0.00003 0.00000 -0.00187 -0.00186 -0.04493 D73 -2.67866 0.00001 0.00000 -0.00141 -0.00141 -2.68007 D74 -1.95714 0.00000 0.00000 -0.00733 -0.00732 -1.96446 D75 0.00657 -0.00001 0.00000 -0.00597 -0.00597 0.00060 D76 2.22342 0.00000 0.00000 -0.00811 -0.00810 2.21531 D77 1.43762 -0.00002 0.00000 -0.00319 -0.00319 1.43442 D78 2.15914 -0.00003 0.00000 -0.00910 -0.00910 2.15004 D79 -2.16034 -0.00005 0.00000 -0.00775 -0.00775 -2.16809 D80 0.05651 -0.00004 0.00000 -0.00988 -0.00988 0.04663 D81 0.08089 -0.00003 0.00000 -0.01019 -0.01019 0.07070 D82 -1.82169 -0.00006 0.00000 -0.01001 -0.01002 -1.83171 D83 2.43461 -0.00004 0.00000 -0.01016 -0.01016 2.42444 D84 -0.05915 -0.00002 0.00000 -0.01030 -0.01028 -0.06943 D85 1.84246 0.00005 0.00000 -0.00958 -0.00957 1.83290 D86 -2.41353 0.00001 0.00000 -0.00963 -0.00964 -2.42318 D87 0.38166 0.00003 0.00000 0.00601 0.00601 0.38766 D88 0.26429 0.00005 0.00000 0.00911 0.00911 0.27340 D89 0.78974 0.00001 0.00000 0.00517 0.00517 0.79491 D90 -1.56842 0.00001 0.00000 0.00704 0.00705 -1.56137 D91 2.03931 0.00000 0.00000 0.01032 0.01032 2.04964 D92 1.93796 0.00005 0.00000 0.00100 0.00099 1.93895 D93 1.82059 0.00007 0.00000 0.00410 0.00410 1.82469 D94 2.34604 0.00003 0.00000 0.00016 0.00016 2.34620 D95 -0.01211 0.00003 0.00000 0.00204 0.00204 -0.01008 D96 -2.68757 0.00002 0.00000 0.00531 0.00531 -2.68226 D97 -1.20690 0.00002 0.00000 0.00118 0.00118 -1.20572 D98 -1.32426 0.00004 0.00000 0.00428 0.00428 -1.31998 D99 -0.79882 0.00000 0.00000 0.00034 0.00034 -0.79847 D100 3.12621 0.00000 0.00000 0.00222 0.00222 3.12844 D101 0.45076 -0.00001 0.00000 0.00549 0.00550 0.45625 D102 1.62548 -0.00004 0.00000 -0.00535 -0.00537 1.62012 D103 0.01943 -0.00001 0.00000 -0.00301 -0.00301 0.01642 D104 -3.11959 0.00001 0.00000 -0.00315 -0.00316 -3.12274 D105 -0.00787 0.00001 0.00000 0.00677 0.00677 -0.00110 D106 0.46696 -0.00003 0.00000 0.00460 0.00460 0.47155 D107 -0.01790 -0.00002 0.00000 0.01010 0.01010 -0.00779 D108 -1.85415 -0.00002 0.00000 0.00128 0.00129 -1.85286 D109 1.78635 -0.00002 0.00000 0.00503 0.00503 1.79138 D110 -0.47831 0.00004 0.00000 0.00534 0.00534 -0.47297 D111 -0.00348 0.00000 0.00000 0.00317 0.00317 -0.00032 D112 -0.48834 0.00001 0.00000 0.00867 0.00868 -0.47966 D113 -2.32459 0.00001 0.00000 -0.00015 -0.00014 -2.32473 D114 1.31591 0.00001 0.00000 0.00360 0.00360 1.31951 D115 -0.00526 0.00004 0.00000 0.00976 0.00976 0.00450 D116 0.46957 0.00000 0.00000 0.00759 0.00758 0.47715 D117 -0.01528 0.00001 0.00000 0.01309 0.01309 -0.00219 D118 -1.85153 0.00000 0.00000 0.00427 0.00427 -1.84726 D119 1.78896 0.00001 0.00000 0.00802 0.00802 1.79698 D120 1.84652 0.00000 0.00000 0.00521 0.00520 1.85173 D121 2.32135 -0.00004 0.00000 0.00304 0.00303 2.32438 D122 1.83650 -0.00003 0.00000 0.00854 0.00854 1.84504 D123 0.00025 -0.00003 0.00000 -0.00028 -0.00028 -0.00003 D124 -2.64244 -0.00003 0.00000 0.00347 0.00346 -2.63898 D125 -1.79520 0.00001 0.00000 0.00219 0.00220 -1.79300 D126 -1.32037 -0.00002 0.00000 0.00003 0.00003 -1.32035 D127 -1.80523 -0.00002 0.00000 0.00552 0.00553 -1.79969 D128 2.64171 -0.00002 0.00000 -0.00329 -0.00329 2.63842 D129 -0.00098 -0.00002 0.00000 0.00046 0.00046 -0.00052 D130 -0.39402 0.00001 0.00000 0.00534 0.00533 -0.38869 D131 -1.93441 0.00000 0.00000 -0.00422 -0.00421 -1.93862 D132 1.21169 -0.00004 0.00000 -0.00586 -0.00586 1.20583 D133 -0.28440 -0.00004 0.00000 0.00874 0.00874 -0.27566 D134 -1.82479 -0.00005 0.00000 -0.00081 -0.00080 -1.82559 D135 1.32131 -0.00008 0.00000 -0.00245 -0.00245 1.31886 D136 -0.80004 0.00004 0.00000 0.00435 0.00434 -0.79570 D137 -2.34042 0.00003 0.00000 -0.00521 -0.00520 -2.34563 D138 0.80567 -0.00001 0.00000 -0.00685 -0.00685 0.79882 D139 1.55208 0.00005 0.00000 0.00799 0.00798 1.56006 D140 0.01169 0.00003 0.00000 -0.00156 -0.00156 0.01013 D141 -3.12540 0.00000 0.00000 -0.00320 -0.00321 -3.12860 D142 -2.05463 0.00004 0.00000 0.00397 0.00397 -2.05066 D143 2.68817 0.00003 0.00000 -0.00558 -0.00557 2.68260 D144 -0.44892 0.00000 0.00000 -0.00722 -0.00722 -0.45614 D145 -1.62217 0.00004 0.00000 0.00222 0.00223 -1.61994 D146 -0.01927 -0.00001 0.00000 0.00283 0.00283 -0.01644 D147 3.11877 0.00001 0.00000 0.00412 0.00413 3.12290 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.017947 0.001800 NO RMS Displacement 0.003841 0.001200 NO Predicted change in Energy=-4.543159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388511 1.347414 0.136184 2 6 0 -0.982908 0.752879 1.440527 3 6 0 -0.974460 -0.769192 1.437798 4 6 0 -1.372458 -1.363594 0.130978 5 6 0 -2.310572 -0.710386 -0.667727 6 6 0 -2.318957 0.686232 -0.664845 7 1 0 -1.236033 2.434356 0.035184 8 1 0 0.025256 1.142685 1.748889 9 1 0 0.037662 -1.149152 1.745558 10 1 0 -1.207090 -2.448307 0.025795 11 1 0 -2.913844 -1.268828 -1.397857 12 1 0 -2.928740 1.240316 -1.392878 13 1 0 -1.713242 1.117095 2.216535 14 1 0 -1.701340 -1.144116 2.211952 15 6 0 1.409048 1.147682 -0.229677 16 6 0 0.280721 0.709206 -1.095323 17 6 0 0.288303 -0.701025 -1.098939 18 6 0 1.421283 -1.131931 -0.235601 19 8 0 2.065745 0.010003 0.281740 20 1 0 -0.079024 1.351480 -1.902629 21 1 0 -0.065031 -1.342820 -1.909513 22 8 0 1.887056 -2.209289 0.099165 23 8 0 1.863417 2.228170 0.110616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489730 0.000000 3 C 2.519059 1.522096 0.000000 4 C 2.711061 2.519151 1.489797 0.000000 5 C 2.393953 2.889389 2.494372 1.394514 0.000000 6 C 1.394467 2.494406 2.889125 2.393947 1.396646 7 H 1.102222 2.205998 3.506917 3.801606 3.396781 8 H 2.154407 1.124024 2.179789 3.294340 3.837968 9 H 3.294981 2.179984 1.124045 2.154366 3.395684 10 H 3.801658 3.507038 2.206196 1.102276 2.172329 11 H 3.394796 3.983997 3.471568 2.173059 1.099492 12 H 2.172972 3.471605 3.983724 3.394775 2.170994 13 H 2.118102 1.126157 2.170324 3.258758 3.466332 14 H 3.257974 2.170214 1.126160 2.118204 2.975204 15 C 2.828443 2.943961 3.483675 3.764752 4.180895 16 C 2.170312 2.833584 3.190273 2.921183 2.985444 17 C 2.921187 3.190407 2.834476 2.170212 2.634422 18 C 3.765676 3.484543 2.944729 2.827195 3.780366 19 O 3.706986 3.344987 3.344617 3.705501 4.535703 20 H 2.423124 3.514544 4.056785 3.630448 3.279646 21 H 3.629578 4.056749 3.515765 2.423509 2.642812 22 O 4.835375 4.337094 3.471901 3.367587 4.522711 23 O 3.369187 3.470838 4.335797 4.834466 5.163634 6 7 8 9 10 6 C 0.000000 7 H 2.172257 0.000000 8 H 3.395556 2.489186 0.000000 9 H 3.838272 4.170037 2.291873 0.000000 10 H 3.396847 4.882758 4.169288 2.488935 0.000000 11 H 2.171049 4.310710 4.935151 4.313557 2.516141 12 H 1.099489 2.516019 4.313505 4.935472 4.310760 13 H 2.975716 2.592527 1.800478 2.902303 4.215166 14 H 3.465196 4.214296 2.902588 1.800466 2.593161 15 C 3.781578 2.953326 2.414463 3.325312 4.454278 16 C 2.635178 2.560221 2.888375 3.403406 3.666112 17 C 2.985084 3.666121 3.402732 2.890468 2.560122 18 C 4.180833 4.455676 3.325804 2.416546 2.951190 19 O 4.536400 4.103659 2.756645 2.756724 4.101250 20 H 2.644232 2.503279 3.658969 4.424482 4.407917 21 H 3.278175 4.406830 4.423776 3.661639 2.504360 22 O 5.163168 5.596536 4.174161 2.693466 3.104232 23 O 4.524507 3.107217 2.690921 4.172855 5.595056 11 12 13 14 15 11 H 0.000000 12 H 2.509192 0.000000 13 H 4.494207 3.810575 0.000000 14 H 3.810044 4.492975 2.261247 0.000000 15 C 5.088375 4.491996 3.966558 4.570384 0.000000 16 C 3.769534 3.266689 3.887243 4.278017 1.488196 17 C 3.265807 3.768895 4.278330 3.888060 2.330108 18 C 4.490312 5.088177 4.571251 3.967548 2.279653 19 O 5.408583 5.409520 4.387463 4.387327 1.409650 20 H 3.893201 2.897082 4.437692 5.078354 2.248257 21 H 2.895342 3.891058 5.078588 4.438859 3.346246 22 O 5.116071 6.108834 5.339498 4.298262 3.406741 23 O 6.109559 5.118704 4.296728 5.338110 1.220534 16 17 18 19 20 16 C 0.000000 17 C 1.410256 0.000000 18 C 2.330190 1.488178 0.000000 19 O 2.360402 2.360326 1.409605 0.000000 20 H 1.092555 2.234641 3.346226 3.342314 0.000000 21 H 2.234560 1.092601 2.248463 3.342444 2.694345 22 O 3.539029 2.503263 1.220538 2.233947 4.533401 23 O 2.503291 3.538953 3.406703 2.233939 2.931692 21 22 23 21 H 0.000000 22 O 2.931927 0.000000 23 O 4.533409 4.437536 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 -1.370939 1.355461 0.133405 2 6 0 -0.965362 0.762243 1.438356 3 6 0 -0.965047 -0.759852 1.439683 4 6 0 -1.369373 -1.355599 0.135420 5 6 0 -2.305915 -0.699516 -0.662774 6 6 0 -2.306837 0.697130 -0.663611 7 1 0 -1.212905 2.441299 0.029129 8 1 0 0.045611 1.147476 1.743249 9 1 0 0.045773 -1.144396 1.746025 10 1 0 -1.210054 -2.441457 0.032744 11 1 0 -2.913925 -1.256669 -1.389952 12 1 0 -2.915412 1.252523 -1.391657 13 1 0 -1.691862 1.132426 2.215140 14 1 0 -1.692044 -1.128821 2.216584 15 6 0 1.424621 1.139803 -0.238645 16 6 0 0.291878 0.705059 -1.100398 17 6 0 0.291922 -0.705196 -1.100256 18 6 0 1.424670 -1.139850 -0.238495 19 8 0 2.076470 -0.000003 0.274236 20 1 0 -0.066384 1.347094 -1.908554 21 1 0 -0.066793 -1.347251 -1.908257 22 8 0 1.885493 -2.218787 0.098034 23 8 0 1.885574 2.218749 0.097660 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199825 0.8811705 0.6756231 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 470.5815242316 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) = -0.504195892555E-01 A.U. after 13 cycles Convg = 0.8686D-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 -0.000035782 -0.000055269 -0.000047902 2 6 0.000010233 -0.000028369 0.000011309 3 6 0.000012971 -0.000025079 -0.000025867 4 6 -0.000081635 0.000062204 -0.000063451 5 6 0.000035166 -0.000107692 0.000067807 6 6 0.000064127 0.000095366 -0.000015465 7 1 0.000003370 0.000015761 -0.000005737 8 1 -0.000012399 0.000011955 0.000028199 9 1 -0.000007798 0.000021229 0.000005160 10 1 0.000005497 0.000024832 0.000006752 11 1 -0.000002523 -0.000004625 0.000010363 12 1 -0.000020043 0.000009656 0.000017475 13 1 -0.000000695 -0.000008447 0.000002678 14 1 -0.000003251 -0.000007646 -0.000009413 15 6 0.000021034 -0.000016754 -0.000058494 16 6 -0.000017514 -0.000103260 0.000072850 17 6 -0.000045103 0.000087943 0.000063333 18 6 0.000001218 0.000006375 -0.000047318 19 8 0.000010941 0.000014818 -0.000002467 20 1 0.000017884 -0.000017890 -0.000027327 21 1 0.000044161 0.000020327 0.000004086 22 8 0.000000310 -0.000006987 0.000005261 23 8 -0.000000168 0.000011551 0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107692 RMS 0.000037922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076159 RMS 0.000011218 Search for a saddle point. Step number 6 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03773 0.00082 0.00218 0.00465 0.00494 Eigenvalues --- 0.00592 0.00738 0.00825 0.00918 0.00994 Eigenvalues --- 0.01072 0.01410 0.01478 0.01546 0.01672 Eigenvalues --- 0.01692 0.01885 0.01928 0.01965 0.02233 Eigenvalues --- 0.02346 0.02754 0.02871 0.03105 0.03251 Eigenvalues --- 0.03434 0.03780 0.03949 0.03957 0.05209 Eigenvalues --- 0.05357 0.05892 0.05929 0.06398 0.07616 Eigenvalues --- 0.09344 0.10123 0.10386 0.10961 0.15255 Eigenvalues --- 0.22878 0.23651 0.25056 0.25745 0.27093 Eigenvalues --- 0.27473 0.29120 0.29665 0.29972 0.31031 Eigenvalues --- 0.32735 0.33578 0.34325 0.36103 0.36206 Eigenvalues --- 0.37332 0.37366 0.38751 0.42954 0.54382 Eigenvalues --- 0.64712 1.17114 1.17875 Eigenvectors required to have negative eigenvalues: R4 R14 R21 R24 R5 1 0.36801 0.36337 0.21187 0.20965 0.17578 R15 R18 R20 D128 D124 1 0.17058 0.13693 0.13689 0.13510 -0.12831 RFO step: Lambda0=4.330721233D-10 Lambda=-5.48123626D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081287 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81518 0.00001 0.00000 0.00007 0.00008 2.81526 R2 2.63516 -0.00005 0.00000 -0.00015 -0.00015 2.63501 R3 2.08290 0.00001 0.00000 0.00004 0.00004 2.08294 R4 4.10130 0.00000 0.00000 0.00010 0.00010 4.10139 R5 4.57904 0.00000 0.00000 0.00080 0.00080 4.57985 R6 2.87634 -0.00002 0.00000 -0.00002 -0.00002 2.87632 R7 2.12410 0.00001 0.00000 0.00000 0.00000 2.12410 R8 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R9 2.81531 -0.00002 0.00000 -0.00009 -0.00009 2.81522 R10 2.12414 -0.00001 0.00000 -0.00005 -0.00005 2.12409 R11 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R12 2.63525 -0.00008 0.00000 -0.00027 -0.00027 2.63498 R13 2.08300 -0.00002 0.00000 -0.00005 -0.00005 2.08295 R14 4.10111 0.00001 0.00000 0.00025 0.00025 4.10135 R15 4.57977 0.00000 0.00000 -0.00024 -0.00024 4.57953 R16 2.63928 0.00004 0.00000 0.00020 0.00020 2.63948 R17 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R18 4.97834 -0.00001 0.00000 0.00127 0.00127 4.97960 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 4.97976 -0.00001 0.00000 -0.00047 -0.00047 4.97929 R21 4.83812 0.00000 0.00000 -0.00002 -0.00002 4.83810 R22 4.56267 0.00002 0.00000 0.00362 0.00362 4.56629 R23 4.56661 0.00000 0.00000 -0.00057 -0.00057 4.56604 R24 4.83793 0.00000 0.00000 -0.00011 -0.00011 4.83782 R25 2.81228 -0.00001 0.00000 -0.00004 -0.00004 2.81224 R26 2.66385 -0.00003 0.00000 -0.00001 -0.00001 2.66384 R27 2.30647 0.00001 0.00000 0.00000 0.00000 2.30648 R28 2.66500 -0.00007 0.00000 -0.00031 -0.00031 2.66468 R29 2.06463 0.00001 0.00000 0.00006 0.00006 2.06469 R30 2.81225 -0.00001 0.00000 0.00001 0.00001 2.81226 R31 2.06472 -0.00002 0.00000 -0.00004 -0.00004 2.06467 R32 2.66377 -0.00001 0.00000 0.00005 0.00005 2.66382 R33 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 A1 2.08908 0.00001 0.00000 0.00000 0.00000 2.08908 A2 2.02208 0.00000 0.00000 -0.00005 -0.00005 2.02204 A3 1.74168 0.00000 0.00000 0.00025 0.00025 1.74194 A4 2.20213 0.00000 0.00000 0.00033 0.00033 2.20247 A5 2.10278 0.00000 0.00000 0.00007 0.00007 2.10284 A6 1.44855 0.00000 0.00000 -0.00089 -0.00089 1.44766 A7 1.41667 0.00000 0.00000 0.00059 0.00059 1.41726 A8 1.98125 -0.00001 0.00000 0.00004 0.00004 1.98129 A9 1.92410 0.00000 0.00000 0.00010 0.00010 1.92420 A10 1.87306 0.00001 0.00000 -0.00009 -0.00009 1.87297 A11 1.92016 0.00001 0.00000 0.00013 0.00013 1.92029 A12 1.90524 0.00000 0.00000 -0.00012 -0.00012 1.90512 A13 1.85508 -0.00001 0.00000 -0.00008 -0.00008 1.85500 A14 1.98129 0.00000 0.00000 -0.00009 -0.00009 1.98120 A15 1.92041 -0.00001 0.00000 -0.00007 -0.00007 1.92033 A16 1.90509 0.00001 0.00000 0.00006 0.00006 1.90515 A17 1.92394 0.00001 0.00000 0.00021 0.00021 1.92415 A18 1.87312 -0.00001 0.00000 -0.00010 -0.00010 1.87302 A19 1.85504 0.00000 0.00000 0.00001 0.00001 1.85504 A20 2.08890 0.00001 0.00000 0.00014 0.00014 2.08904 A21 2.02222 -0.00002 0.00000 -0.00009 -0.00009 2.02213 A22 1.74251 -0.00001 0.00000 -0.00063 -0.00063 1.74188 A23 2.20310 -0.00001 0.00000 -0.00076 -0.00076 2.20234 A24 2.10275 0.00000 0.00000 0.00004 0.00004 2.10279 A25 1.44715 0.00001 0.00000 0.00112 0.00112 1.44827 A26 1.41735 0.00001 0.00000 -0.00066 -0.00066 1.41669 A27 2.06152 0.00000 0.00000 0.00002 0.00002 2.06153 A28 2.10777 0.00000 0.00000 0.00004 0.00004 2.10781 A29 2.10131 0.00000 0.00000 -0.00006 -0.00006 2.10125 A30 1.57350 -0.00001 0.00000 -0.00011 -0.00011 1.57340 A31 2.02016 0.00000 0.00000 0.00044 0.00044 2.02060 A32 2.06158 -0.00001 0.00000 -0.00009 -0.00009 2.06149 A33 2.10770 0.00001 0.00000 0.00013 0.00013 2.10783 A34 2.10122 0.00000 0.00000 0.00005 0.00005 2.10127 A35 1.57325 -0.00001 0.00000 0.00000 0.00000 1.57326 A36 2.02036 0.00001 0.00000 0.00028 0.00028 2.02064 A37 1.86498 -0.00001 0.00000 -0.00055 -0.00055 1.86443 A38 1.86364 0.00000 0.00000 0.00049 0.00049 1.86413 A39 1.61232 0.00000 0.00000 -0.00059 -0.00059 1.61173 A40 1.53882 0.00000 0.00000 -0.00098 -0.00098 1.53784 A41 1.55751 0.00001 0.00000 0.00117 0.00117 1.55869 A42 1.90334 0.00001 0.00000 -0.00007 -0.00007 1.90327 A43 2.35358 0.00000 0.00000 0.00001 0.00001 2.35359 A44 2.02627 0.00000 0.00000 0.00006 0.00006 2.02632 A45 1.73801 0.00001 0.00000 -0.00003 -0.00003 1.73798 A46 1.87512 0.00000 0.00000 0.00000 0.00000 1.87512 A47 0.86228 -0.00001 0.00000 0.00004 0.00004 0.86232 A48 2.28567 0.00000 0.00000 0.00019 0.00019 2.28586 A49 1.56780 0.00001 0.00000 0.00065 0.00065 1.56845 A50 1.37046 0.00000 0.00000 -0.00054 -0.00054 1.36992 A51 1.56459 0.00000 0.00000 -0.00070 -0.00070 1.56389 A52 2.31602 0.00000 0.00000 0.00000 0.00000 2.31602 A53 1.30269 0.00000 0.00000 0.00094 0.00094 1.30363 A54 1.86716 0.00001 0.00000 0.00014 0.00014 1.86730 A55 2.10163 0.00000 0.00000 -0.00006 -0.00006 2.10157 A56 2.19905 -0.00001 0.00000 -0.00027 -0.00027 2.19877 A57 1.87520 0.00000 0.00000 0.00002 0.00002 1.87522 A58 1.73699 0.00001 0.00000 0.00122 0.00122 1.73821 A59 0.86247 -0.00002 0.00000 -0.00017 -0.00017 0.86230 A60 1.56863 0.00001 0.00000 -0.00055 -0.00055 1.56808 A61 2.28506 0.00000 0.00000 0.00086 0.00085 2.28591 A62 1.36977 0.00000 0.00000 0.00060 0.00060 1.37037 A63 2.31613 0.00000 0.00000 0.00004 0.00004 2.31617 A64 1.56300 0.00001 0.00000 0.00151 0.00151 1.56452 A65 1.30377 0.00000 0.00000 -0.00071 -0.00071 1.30306 A66 1.86727 0.00000 0.00000 -0.00003 -0.00003 1.86725 A67 2.19883 0.00000 0.00000 -0.00004 -0.00004 2.19879 A68 2.10192 -0.00001 0.00000 -0.00039 -0.00040 2.10153 A69 1.61258 -0.00001 0.00000 -0.00063 -0.00063 1.61195 A70 1.53745 0.00001 0.00000 0.00208 0.00208 1.53953 A71 1.55814 0.00000 0.00000 -0.00089 -0.00089 1.55725 A72 1.90331 0.00001 0.00000 0.00000 0.00000 1.90330 A73 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A74 2.02633 -0.00001 0.00000 -0.00002 -0.00002 2.02632 A75 1.88354 -0.00002 0.00000 -0.00003 -0.00003 1.88351 D1 0.57337 0.00001 0.00000 0.00019 0.00019 0.57356 D2 2.73658 0.00002 0.00000 0.00046 0.00046 2.73705 D3 -1.53339 0.00001 0.00000 0.00037 0.00037 -1.53302 D4 -2.95726 0.00000 0.00000 0.00025 0.00025 -2.95701 D5 -0.79405 0.00001 0.00000 0.00053 0.00053 -0.79352 D6 1.21916 0.00000 0.00000 0.00044 0.00044 1.21959 D7 -1.15231 0.00000 0.00000 0.00029 0.00029 -1.15201 D8 1.01090 0.00000 0.00000 0.00057 0.00057 1.01147 D9 3.02412 0.00000 0.00000 0.00047 0.00047 3.02459 D10 -1.24295 0.00000 0.00000 0.00123 0.00123 -1.24172 D11 0.92026 0.00001 0.00000 0.00150 0.00150 0.92176 D12 2.93347 0.00000 0.00000 0.00141 0.00141 2.93488 D13 -0.59983 0.00000 0.00000 0.00008 0.00008 -0.59975 D14 2.71159 -0.00001 0.00000 -0.00054 -0.00054 2.71106 D15 2.94899 0.00000 0.00000 0.00004 0.00004 2.94903 D16 -0.02277 0.00000 0.00000 -0.00058 -0.00058 -0.02335 D17 1.63272 0.00000 0.00000 -0.00008 -0.00008 1.63264 D18 -1.33904 -0.00001 0.00000 -0.00070 -0.00070 -1.33974 D19 -0.87019 -0.00001 0.00000 -0.00170 -0.00170 -0.87188 D20 1.07258 0.00000 0.00000 -0.00156 -0.00156 1.07103 D21 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0.00051 0.00051 -1.01193 D40 -0.92299 0.00001 0.00000 0.00138 0.00138 -0.92161 D41 1.53222 -0.00001 0.00000 0.00014 0.00014 1.53236 D42 -1.22015 0.00000 0.00000 -0.00012 -0.00012 -1.22027 D43 -3.02555 0.00001 0.00000 0.00045 0.00045 -3.02510 D44 -2.93609 0.00001 0.00000 0.00132 0.00132 -2.93477 D45 -1.45787 0.00000 0.00000 0.00093 0.00093 -1.45695 D46 0.74037 0.00000 0.00000 0.00090 0.00090 0.74127 D47 2.76484 0.00000 0.00000 0.00089 0.00089 2.76573 D48 0.59964 0.00001 0.00000 0.00007 0.00007 0.59971 D49 -2.71115 0.00001 0.00000 0.00002 0.00002 -2.71112 D50 -2.94933 0.00000 0.00000 0.00031 0.00031 -2.94902 D51 0.02307 0.00000 0.00000 0.00027 0.00027 0.02333 D52 -1.63313 0.00002 0.00000 0.00022 0.00022 -1.63291 D53 1.33927 0.00001 0.00000 0.00018 0.00018 1.33945 D54 -1.07038 -0.00001 0.00000 -0.00178 -0.00178 -1.07216 D55 0.87213 0.00000 0.00000 -0.00131 -0.00131 0.87082 D56 0.00036 0.00000 0.00000 -0.00015 -0.00015 0.00021 D57 2.97278 0.00000 0.00000 0.00048 0.00048 2.97325 D58 0.87232 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-0.00102 -1.93964 D132 1.20583 0.00000 0.00000 -0.00092 -0.00092 1.20491 D133 -0.27566 -0.00001 0.00000 0.00179 0.00179 -0.27387 D134 -1.82559 -0.00002 0.00000 -0.00019 -0.00019 -1.82578 D135 1.31886 -0.00001 0.00000 -0.00009 -0.00009 1.31877 D136 -0.79570 0.00001 0.00000 0.00078 0.00078 -0.79492 D137 -2.34563 0.00000 0.00000 -0.00120 -0.00120 -2.34683 D138 0.79882 0.00000 0.00000 -0.00110 -0.00111 0.79771 D139 1.56006 0.00001 0.00000 0.00145 0.00145 1.56152 D140 0.01013 0.00000 0.00000 -0.00053 -0.00053 0.00961 D141 -3.12860 0.00001 0.00000 -0.00043 -0.00043 -3.12903 D142 -2.05066 0.00000 0.00000 0.00059 0.00059 -2.05006 D143 2.68260 -0.00001 0.00000 -0.00139 -0.00139 2.68121 D144 -0.45614 -0.00001 0.00000 -0.00129 -0.00129 -0.45743 D145 -1.61994 0.00000 0.00000 0.00037 0.00037 -1.61956 D146 -0.01644 -0.00001 0.00000 0.00042 0.00042 -0.01602 D147 3.12290 -0.00001 0.00000 0.00034 0.00034 3.12324 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004862 0.001800 NO RMS Displacement 0.000813 0.001200 YES Predicted change in Energy=-2.738446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388112 1.347318 0.136578 2 6 0 -0.982898 0.752140 1.440794 3 6 0 -0.974956 -0.769921 1.437559 4 6 0 -1.373355 -1.363611 0.130589 5 6 0 -2.311075 -0.709825 -0.667858 6 6 0 -2.318781 0.686902 -0.664686 7 1 0 -1.234991 2.434229 0.035962 8 1 0 0.025220 1.141642 1.749686 9 1 0 0.037047 -1.150234 1.745188 10 1 0 -1.208298 -2.448307 0.024996 11 1 0 -2.914641 -1.267760 -1.398124 12 1 0 -2.928652 1.241476 -1.392272 13 1 0 -1.713395 1.116219 2.216730 14 1 0 -1.701945 -1.144927 2.211580 15 6 0 1.409283 1.148435 -0.231023 16 6 0 0.280594 0.708707 -1.095526 17 6 0 0.288651 -0.701356 -1.098046 18 6 0 1.422008 -1.131172 -0.234648 19 8 0 2.066627 0.011442 0.281074 20 1 0 -0.079673 1.350006 -1.903416 21 1 0 -0.063827 -1.343849 -1.908411 22 8 0 1.888043 -2.208091 0.101163 23 8 0 1.863403 2.229416 0.108043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489770 0.000000 3 C 2.519117 1.522085 0.000000 4 C 2.710976 2.519026 1.489751 0.000000 5 C 2.393912 2.889257 2.494314 1.394372 0.000000 6 C 1.394389 2.494371 2.889227 2.393929 1.396751 7 H 1.102245 2.206021 3.506946 3.801537 3.396821 8 H 2.154513 1.124023 2.179873 3.294508 3.838063 9 H 3.294916 2.179901 1.124021 2.154459 3.395648 10 H 3.801519 3.506871 2.206074 1.102251 2.172206 11 H 3.394737 3.983853 3.471501 2.172951 1.099488 12 H 2.172982 3.471552 3.983791 3.394780 2.171118 13 H 2.118077 1.126169 2.170236 3.258400 3.465906 14 H 3.258130 2.170254 1.126167 2.118093 2.975150 15 C 2.828445 2.945259 3.485520 3.766193 4.181509 16 C 2.170365 2.833940 3.190496 2.921200 2.985277 17 C 2.921113 3.189859 2.833848 2.170343 2.635092 18 C 3.765301 3.483897 2.944862 2.828689 3.781681 19 O 3.706840 3.345622 3.346522 3.707680 4.537066 20 H 2.423550 3.515252 4.056813 3.629670 3.278515 21 H 3.630164 4.056480 3.514977 2.423381 2.644065 22 O 4.834809 4.335883 3.471462 3.369084 4.524244 23 O 3.369163 3.472751 4.338192 4.836006 5.164051 6 7 8 9 10 6 C 0.000000 7 H 2.172248 0.000000 8 H 3.395633 2.489129 0.000000 9 H 3.838292 4.169881 2.291911 0.000000 10 H 3.396817 4.882621 4.169395 2.488963 0.000000 11 H 2.171102 4.310748 4.935252 4.313547 2.516062 12 H 1.099489 2.516148 4.313610 4.935514 4.310773 13 H 2.975461 2.592638 1.800433 2.902276 4.214815 14 H 3.465399 4.214465 2.902558 1.800457 2.592998 15 C 3.781473 2.952411 2.416378 3.327509 4.455764 16 C 2.634928 2.560212 2.889270 3.403620 3.665938 17 C 2.985593 3.665972 3.402296 2.889424 2.560061 18 C 4.181367 4.454767 3.324798 2.416242 2.953095 19 O 4.536796 4.102518 2.757085 2.759042 4.103788 20 H 2.643438 2.504293 3.660543 4.424605 4.406784 21 H 3.279575 4.407502 4.423491 3.660115 2.503538 22 O 5.163804 5.595420 4.172343 2.692223 3.106579 23 O 4.524061 3.105992 2.693912 4.175865 5.596725 11 12 13 14 15 11 H 0.000000 12 H 2.509282 0.000000 13 H 4.493720 3.810176 0.000000 14 H 3.809946 4.493048 2.261181 0.000000 15 C 5.088855 4.491641 3.967826 4.572260 0.000000 16 C 3.769286 3.266674 3.887557 4.278244 1.488175 17 C 3.266794 3.769908 4.277793 3.887526 2.330081 18 C 4.492089 5.088988 4.570642 3.967783 2.279645 19 O 5.410093 5.409795 4.388150 4.389325 1.409645 20 H 3.891666 2.896503 4.438390 5.078351 2.248226 21 H 2.897123 3.893266 5.078365 4.438167 3.345918 22 O 5.118385 6.109862 5.338259 4.297929 3.406732 23 O 6.109704 5.117691 4.298750 5.340670 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.410089 0.000000 18 C 2.330041 1.488185 0.000000 19 O 2.360323 2.360350 1.409634 0.000000 20 H 1.092585 2.234362 3.346054 3.342208 0.000000 21 H 2.234366 1.092579 2.248204 3.342079 2.693906 22 O 3.538880 2.503279 1.220538 2.233961 4.533244 23 O 2.503281 3.538915 3.406730 2.233976 2.931701 21 22 23 21 H 0.000000 22 O 2.931740 0.000000 23 O 4.533048 4.437580 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 -1.369717 1.355887 0.135245 2 6 0 -0.965196 0.760180 1.439435 3 6 0 -0.966488 -0.761904 1.438440 4 6 0 -1.371407 -1.355087 0.133245 5 6 0 -2.306934 -0.696800 -0.664076 6 6 0 -2.306166 0.699951 -0.662959 7 1 0 -1.210235 2.441700 0.032675 8 1 0 0.045954 1.144014 1.745498 9 1 0 0.043878 -1.147895 1.744373 10 1 0 -1.213166 -2.440918 0.028892 11 1 0 -2.915507 -1.252137 -1.392165 12 1 0 -2.914293 1.257144 -1.390004 13 1 0 -1.691731 1.129823 2.216459 14 1 0 -1.694001 -1.131355 2.214638 15 6 0 1.425590 1.139501 -0.238304 16 6 0 0.292321 0.705357 -1.099632 17 6 0 0.291825 -0.704732 -1.100079 18 6 0 1.424488 -1.140144 -0.238576 19 8 0 2.077176 -0.000705 0.274011 20 1 0 -0.065861 1.347641 -1.907666 21 1 0 -0.066357 -1.346265 -1.908701 22 8 0 1.884738 -2.219375 0.097791 23 8 0 1.887014 2.218204 0.098144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200643 0.8808979 0.6754429 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 470.5628176259 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) = -0.504198275109E-01 A.U. after 12 cycles Convg = 0.6706D-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 -0.000003437 -0.000004868 0.000002921 2 6 -0.000000788 0.000001383 0.000008209 3 6 0.000004848 0.000006955 -0.000000380 4 6 0.000006121 -0.000013851 -0.000006197 5 6 -0.000009443 0.000000766 -0.000013142 6 6 0.000004328 0.000005557 0.000001479 7 1 0.000000231 0.000002313 -0.000005633 8 1 -0.000001342 0.000000219 -0.000007590 9 1 -0.000002295 0.000002847 0.000001707 10 1 -0.000001621 0.000000398 0.000004734 11 1 -0.000004576 -0.000003508 0.000004733 12 1 0.000002514 0.000002617 0.000002824 13 1 -0.000000130 -0.000000782 0.000000072 14 1 0.000001170 0.000000184 -0.000000860 15 6 0.000002739 -0.000004492 0.000016639 16 6 -0.000007050 0.000039310 -0.000009497 17 6 -0.000010081 -0.000027938 0.000007039 18 6 0.000019703 -0.000004586 -0.000006684 19 8 -0.000000017 0.000004155 0.000000424 20 1 0.000006470 -0.000002220 0.000000013 21 1 -0.000004282 -0.000000073 -0.000000360 22 8 0.000000434 0.000002727 0.000000199 23 8 -0.000003497 -0.000007112 -0.000000651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039310 RMS 0.000008089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020425 RMS 0.000002479 Search for a saddle point. Step number 7 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03783 0.00098 0.00221 0.00464 0.00495 Eigenvalues --- 0.00595 0.00744 0.00826 0.00917 0.00994 Eigenvalues --- 0.01073 0.01412 0.01468 0.01547 0.01673 Eigenvalues --- 0.01692 0.01885 0.01932 0.01967 0.02230 Eigenvalues --- 0.02347 0.02754 0.02871 0.03105 0.03251 Eigenvalues --- 0.03433 0.03780 0.03950 0.03957 0.05209 Eigenvalues --- 0.05357 0.05893 0.05928 0.06399 0.07616 Eigenvalues --- 0.09345 0.10122 0.10389 0.10962 0.15260 Eigenvalues --- 0.22878 0.23653 0.25056 0.25745 0.27094 Eigenvalues --- 0.27477 0.29119 0.29666 0.29973 0.31032 Eigenvalues --- 0.32735 0.33578 0.34326 0.36103 0.36206 Eigenvalues --- 0.37333 0.37366 0.38752 0.42954 0.54383 Eigenvalues --- 0.64715 1.17114 1.17875 Eigenvectors required to have negative eigenvalues: R4 R14 R21 R24 R5 1 0.36745 0.36338 0.21164 0.20983 0.17437 R15 R20 R18 D128 D124 1 0.17091 0.13692 0.13599 0.13543 -0.12929 RFO step: Lambda0=8.805762404D-10 Lambda=-3.04035214D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019496 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81525 R2 2.63501 0.00000 0.00000 -0.00002 -0.00002 2.63499 R3 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R4 4.10139 0.00000 0.00000 0.00009 0.00009 4.10148 R5 4.57985 0.00000 0.00000 -0.00005 -0.00005 4.57979 R6 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R7 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R8 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R9 2.81522 0.00001 0.00000 0.00002 0.00002 2.81524 R10 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R13 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R14 4.10135 0.00000 0.00000 0.00010 0.00010 4.10145 R15 4.57953 0.00000 0.00000 0.00006 0.00006 4.57959 R16 2.63948 0.00001 0.00000 0.00000 0.00000 2.63947 R17 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R18 4.97960 0.00000 0.00000 -0.00001 -0.00001 4.97959 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 4.97929 0.00000 0.00000 0.00015 0.00015 4.97945 R21 4.83810 0.00000 0.00000 -0.00001 -0.00001 4.83809 R22 4.56629 0.00000 0.00000 -0.00044 -0.00044 4.56586 R23 4.56604 0.00000 0.00000 0.00018 0.00018 4.56622 R24 4.83782 0.00000 0.00000 0.00017 0.00017 4.83798 R25 2.81224 0.00000 0.00000 0.00001 0.00001 2.81226 R26 2.66384 0.00000 0.00000 -0.00001 -0.00001 2.66383 R27 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R28 2.66468 0.00002 0.00000 0.00004 0.00004 2.66472 R29 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R30 2.81226 0.00001 0.00000 0.00001 0.00001 2.81227 R31 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R32 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R33 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.08908 0.00000 0.00000 0.00001 0.00001 2.08909 A2 2.02204 0.00000 0.00000 0.00004 0.00004 2.02207 A3 1.74194 0.00000 0.00000 -0.00006 -0.00006 1.74188 A4 2.20247 0.00000 0.00000 -0.00008 -0.00008 2.20238 A5 2.10284 0.00000 0.00000 -0.00002 -0.00002 2.10282 A6 1.44766 0.00000 0.00000 0.00017 0.00017 1.44783 A7 1.41726 0.00000 0.00000 -0.00017 -0.00017 1.41709 A8 1.98129 0.00000 0.00000 -0.00002 -0.00002 1.98127 A9 1.92420 0.00000 0.00000 -0.00004 -0.00004 1.92416 A10 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A11 1.92029 0.00000 0.00000 0.00000 0.00000 1.92030 A12 1.90512 0.00000 0.00000 0.00001 0.00001 1.90514 A13 1.85500 0.00000 0.00000 0.00002 0.00002 1.85503 A14 1.98120 0.00000 0.00000 0.00004 0.00004 1.98124 A15 1.92033 0.00000 0.00000 -0.00001 -0.00001 1.92032 A16 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A17 1.92415 0.00000 0.00000 0.00000 0.00000 1.92415 A18 1.87302 0.00000 0.00000 -0.00001 -0.00001 1.87300 A19 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A20 2.08904 0.00000 0.00000 0.00001 0.00001 2.08905 A21 2.02213 0.00000 0.00000 -0.00002 -0.00002 2.02212 A22 1.74188 0.00000 0.00000 -0.00001 -0.00001 1.74188 A23 2.20234 0.00000 0.00000 0.00001 0.00001 2.20236 A24 2.10279 0.00000 0.00000 0.00001 0.00001 2.10281 A25 1.44827 0.00000 0.00000 -0.00016 -0.00016 1.44811 A26 1.41669 0.00000 0.00000 0.00016 0.00016 1.41685 A27 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A28 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10779 A29 2.10125 0.00000 0.00000 0.00004 0.00004 2.10128 A30 1.57340 0.00000 0.00000 -0.00003 -0.00003 1.57336 A31 2.02060 0.00000 0.00000 0.00004 0.00004 2.02064 A32 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A33 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10779 A34 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A35 1.57326 0.00000 0.00000 0.00004 0.00004 1.57330 A36 2.02064 0.00000 0.00000 -0.00001 -0.00001 2.02063 A37 1.86443 0.00000 0.00000 0.00004 0.00004 1.86447 A38 1.86413 0.00000 0.00000 0.00009 0.00009 1.86421 A39 1.61173 0.00000 0.00000 0.00009 0.00009 1.61183 A40 1.53784 0.00000 0.00000 0.00045 0.00045 1.53829 A41 1.55869 0.00000 0.00000 -0.00041 -0.00041 1.55828 A42 1.90327 0.00000 0.00000 0.00002 0.00002 1.90329 A43 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35358 A44 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02632 A45 1.73798 0.00000 0.00000 0.00002 0.00002 1.73801 A46 1.87512 0.00000 0.00000 0.00001 0.00001 1.87513 A47 0.86232 0.00000 0.00000 -0.00002 -0.00002 0.86230 A48 2.28586 0.00000 0.00000 -0.00004 -0.00004 2.28582 A49 1.56845 0.00000 0.00000 -0.00010 -0.00010 1.56835 A50 1.36992 0.00000 0.00000 0.00011 0.00011 1.37003 A51 1.56389 0.00000 0.00000 0.00015 0.00015 1.56404 A52 2.31602 0.00000 0.00000 0.00002 0.00002 2.31604 A53 1.30363 0.00000 0.00000 -0.00018 -0.00018 1.30345 A54 1.86730 0.00000 0.00000 -0.00003 -0.00003 1.86728 A55 2.10157 0.00000 0.00000 0.00002 0.00002 2.10158 A56 2.19877 0.00000 0.00000 0.00003 0.00003 2.19880 A57 1.87522 0.00000 0.00000 -0.00003 -0.00003 1.87519 A58 1.73821 0.00000 0.00000 -0.00003 -0.00003 1.73818 A59 0.86230 0.00000 0.00000 -0.00001 -0.00001 0.86229 A60 1.56808 0.00000 0.00000 0.00009 0.00009 1.56818 A61 2.28591 0.00000 0.00000 0.00001 0.00001 2.28592 A62 1.37037 0.00000 0.00000 -0.00016 -0.00016 1.37021 A63 2.31617 0.00000 0.00000 -0.00005 -0.00005 2.31612 A64 1.56452 0.00000 0.00000 -0.00013 -0.00013 1.56439 A65 1.30306 0.00000 0.00000 0.00010 0.00010 1.30316 A66 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A67 2.19879 0.00000 0.00000 0.00000 0.00000 2.19879 A68 2.10153 0.00000 0.00000 0.00002 0.00002 2.10155 A69 1.61195 0.00000 0.00000 -0.00009 -0.00009 1.61185 A70 1.53953 0.00000 0.00000 -0.00048 -0.00048 1.53905 A71 1.55725 0.00000 0.00000 0.00044 0.00044 1.55769 A72 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A73 2.35357 0.00000 0.00000 0.00001 0.00001 2.35357 A74 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A75 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 0.57356 0.00000 0.00000 0.00008 0.00008 0.57364 D2 2.73705 0.00000 0.00000 0.00004 0.00004 2.73709 D3 -1.53302 0.00000 0.00000 0.00006 0.00006 -1.53296 D4 -2.95701 0.00000 0.00000 0.00015 0.00015 -2.95687 D5 -0.79352 0.00000 0.00000 0.00010 0.00010 -0.79342 D6 1.21959 0.00000 0.00000 0.00013 0.00013 1.21972 D7 -1.15201 0.00000 0.00000 0.00006 0.00006 -1.15195 D8 1.01147 0.00000 0.00000 0.00002 0.00002 1.01149 D9 3.02459 0.00000 0.00000 0.00004 0.00004 3.02463 D10 -1.24172 0.00000 0.00000 -0.00011 -0.00011 -1.24183 D11 0.92176 0.00000 0.00000 -0.00015 -0.00015 0.92161 D12 2.93488 0.00000 0.00000 -0.00013 -0.00013 2.93475 D13 -0.59975 0.00000 0.00000 0.00006 0.00006 -0.59969 D14 2.71106 0.00000 0.00000 0.00003 0.00003 2.71109 D15 2.94903 0.00000 0.00000 -0.00002 -0.00002 2.94901 D16 -0.02335 0.00000 0.00000 -0.00005 -0.00005 -0.02340 D17 1.63264 0.00000 0.00000 0.00007 0.00007 1.63271 D18 -1.33974 0.00000 0.00000 0.00004 0.00004 -1.33970 D19 -0.87188 0.00000 0.00000 0.00033 0.00033 -0.87156 D20 1.07103 0.00000 0.00000 0.00031 0.00031 1.07134 D21 0.00048 0.00000 0.00000 -0.00018 -0.00018 0.00029 D22 2.16598 0.00000 0.00000 -0.00016 -0.00016 2.16582 D23 -2.08790 0.00000 0.00000 -0.00018 -0.00018 -2.08808 D24 -2.16513 0.00000 0.00000 -0.00012 -0.00012 -2.16525 D25 0.00037 0.00000 0.00000 -0.00009 -0.00009 0.00028 D26 2.02968 0.00000 0.00000 -0.00012 -0.00012 2.02956 D27 2.08884 0.00000 0.00000 -0.00015 -0.00015 2.08868 D28 -2.02884 0.00000 0.00000 -0.00013 -0.00013 -2.02897 D29 0.00046 0.00000 0.00000 -0.00015 -0.00015 0.00031 D30 -0.74012 0.00000 0.00000 -0.00028 -0.00028 -0.74040 D31 1.45822 0.00000 0.00000 -0.00033 -0.00033 1.45789 D32 -2.76453 0.00000 0.00000 -0.00031 -0.00031 -2.76483 D33 -0.57423 0.00000 0.00000 0.00017 0.00017 -0.57406 D34 2.95633 0.00000 0.00000 0.00016 0.00016 2.95648 D35 1.15150 0.00000 0.00000 0.00011 0.00011 1.15161 D36 1.24182 0.00000 0.00000 -0.00005 -0.00005 1.24177 D37 -2.73766 0.00000 0.00000 0.00015 0.00015 -2.73751 D38 0.79289 0.00000 0.00000 0.00014 0.00014 0.79303 D39 -1.01193 0.00000 0.00000 0.00010 0.00010 -1.01184 D40 -0.92161 0.00000 0.00000 -0.00007 -0.00007 -0.92168 D41 1.53236 0.00000 0.00000 0.00017 0.00017 1.53253 D42 -1.22027 0.00000 0.00000 0.00016 0.00016 -1.22011 D43 -3.02510 0.00000 0.00000 0.00011 0.00011 -3.02499 D44 -2.93477 0.00000 0.00000 -0.00005 -0.00005 -2.93483 D45 -1.45695 0.00000 0.00000 -0.00029 -0.00029 -1.45724 D46 0.74127 0.00000 0.00000 -0.00025 -0.00025 0.74103 D47 2.76573 0.00000 0.00000 -0.00027 -0.00027 2.76546 D48 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D49 -2.71112 0.00000 0.00000 0.00005 0.00005 -2.71107 D50 -2.94902 0.00000 0.00000 -0.00002 -0.00002 -2.94904 D51 0.02333 0.00000 0.00000 0.00006 0.00006 0.02339 D52 -1.63291 0.00000 0.00000 0.00005 0.00005 -1.63285 D53 1.33945 0.00000 0.00000 0.00013 0.00013 1.33958 D54 -1.07216 0.00000 0.00000 0.00029 0.00029 -1.07187 D55 0.87082 0.00000 0.00000 0.00028 0.00028 0.87110 D56 0.00021 0.00000 0.00000 -0.00010 -0.00010 0.00011 D57 2.97325 0.00000 0.00000 -0.00008 -0.00008 2.97318 D58 0.87244 0.00000 0.00000 -0.00010 -0.00010 0.87234 D59 -2.97281 0.00000 0.00000 -0.00017 -0.00017 -2.97298 D60 0.00024 0.00000 0.00000 -0.00015 -0.00015 0.00009 D61 -2.10058 0.00000 0.00000 -0.00018 -0.00018 -2.10075 D62 -0.87196 0.00000 0.00000 -0.00013 -0.00013 -0.87209 D63 2.10109 0.00000 0.00000 -0.00011 -0.00011 2.10098 D64 0.00027 0.00000 0.00000 -0.00013 -0.00013 0.00014 D65 2.67992 0.00000 0.00000 -0.00003 -0.00003 2.67989 D66 -0.00051 0.00000 0.00000 0.00025 0.00025 -0.00026 D67 1.96502 -0.00001 0.00000 0.00035 0.00035 1.96537 D68 -2.21490 0.00000 0.00000 0.00025 0.00025 -2.21466 D69 -1.43438 0.00000 0.00000 0.00001 0.00001 -1.43437 D70 2.16837 0.00000 0.00000 0.00029 0.00029 2.16866 D71 -2.14929 0.00000 0.00000 0.00039 0.00039 -2.14890 D72 -0.04603 0.00000 0.00000 0.00028 0.00028 -0.04574 D73 -2.67986 0.00000 0.00000 -0.00004 -0.00004 -2.67989 D74 -1.96644 0.00000 0.00000 0.00040 0.00040 -1.96604 D75 -0.00051 0.00000 0.00000 0.00025 0.00025 -0.00026 D76 2.21384 0.00000 0.00000 0.00029 0.00029 2.21413 D77 1.43449 0.00000 0.00000 -0.00008 -0.00008 1.43441 D78 2.14791 0.00000 0.00000 0.00035 0.00035 2.14826 D79 -2.16935 0.00000 0.00000 0.00021 0.00021 -2.16914 D80 0.04500 0.00000 0.00000 0.00025 0.00025 0.04525 D81 0.06918 0.00000 0.00000 0.00043 0.00043 0.06961 D82 -1.83313 0.00000 0.00000 0.00040 0.00040 -1.83274 D83 2.42298 0.00000 0.00000 0.00040 0.00040 2.42338 D84 -0.07090 0.00000 0.00000 0.00040 0.00040 -0.07049 D85 1.83150 0.00000 0.00000 0.00038 0.00038 1.83189 D86 -2.42461 0.00000 0.00000 0.00038 0.00038 -2.42423 D87 0.38876 0.00000 0.00000 -0.00027 -0.00027 0.38849 D88 0.27564 0.00000 0.00000 -0.00048 -0.00048 0.27516 D89 0.79572 0.00000 0.00000 -0.00021 -0.00021 0.79552 D90 -1.56030 0.00000 0.00000 -0.00029 -0.00029 -1.56058 D91 2.05114 0.00000 0.00000 -0.00033 -0.00033 2.05081 D92 1.93881 0.00000 0.00000 0.00023 0.00023 1.93904 D93 1.82569 0.00000 0.00000 0.00002 0.00002 1.82571 D94 2.34577 0.00000 0.00000 0.00030 0.00030 2.34607 D95 -0.01025 0.00000 0.00000 0.00022 0.00022 -0.01003 D96 -2.68199 0.00000 0.00000 0.00018 0.00018 -2.68182 D97 -1.20569 0.00000 0.00000 0.00021 0.00021 -1.20548 D98 -1.31881 0.00000 0.00000 0.00000 0.00000 -1.31881 D99 -0.79872 0.00000 0.00000 0.00027 0.00027 -0.79845 D100 3.12844 0.00000 0.00000 0.00019 0.00019 3.12863 D101 0.45669 0.00000 0.00000 0.00015 0.00015 0.45684 D102 1.61899 0.00000 0.00000 0.00019 0.00019 1.61918 D103 0.01626 0.00000 0.00000 -0.00006 -0.00006 0.01619 D104 -3.12304 0.00000 0.00000 -0.00004 -0.00004 -3.12308 D105 0.00065 0.00000 0.00000 -0.00033 -0.00033 0.00032 D106 0.47263 0.00000 0.00000 -0.00024 -0.00024 0.47239 D107 -0.00517 0.00000 0.00000 -0.00051 -0.00051 -0.00568 D108 -1.85248 0.00000 0.00000 -0.00030 -0.00030 -1.85277 D109 1.79281 0.00000 0.00000 -0.00038 -0.00038 1.79243 D110 -0.47170 0.00000 0.00000 -0.00022 -0.00022 -0.47193 D111 0.00027 0.00000 0.00000 -0.00013 -0.00013 0.00014 D112 -0.47753 0.00000 0.00000 -0.00040 -0.00040 -0.47793 D113 -2.32484 0.00000 0.00000 -0.00019 -0.00019 -2.32502 D114 1.32045 0.00000 0.00000 -0.00027 -0.00027 1.32018 D115 0.00716 0.00000 0.00000 -0.00052 -0.00052 0.00664 D116 0.47914 0.00000 0.00000 -0.00043 -0.00043 0.47871 D117 0.00134 0.00000 0.00000 -0.00069 -0.00069 0.00064 D118 -1.84597 0.00000 0.00000 -0.00048 -0.00048 -1.84645 D119 1.79932 0.00000 0.00000 -0.00057 -0.00057 1.79876 D120 1.85351 0.00000 0.00000 -0.00031 -0.00031 1.85320 D121 2.32549 0.00000 0.00000 -0.00022 -0.00022 2.32526 D122 1.84768 0.00000 0.00000 -0.00048 -0.00048 1.84720 D123 0.00038 0.00000 0.00000 -0.00027 -0.00027 0.00010 D124 -2.63752 0.00000 0.00000 -0.00036 -0.00036 -2.63787 D125 -1.79161 0.00000 0.00000 -0.00027 -0.00027 -1.79188 D126 -1.31963 0.00000 0.00000 -0.00018 -0.00018 -1.31981 D127 -1.79743 0.00000 0.00000 -0.00045 -0.00045 -1.79788 D128 2.63845 0.00000 0.00000 -0.00024 -0.00024 2.63821 D129 0.00055 0.00000 0.00000 -0.00032 -0.00032 0.00023 D130 -0.38773 0.00000 0.00000 -0.00025 -0.00025 -0.38798 D131 -1.93964 0.00000 0.00000 0.00029 0.00029 -1.93935 D132 1.20491 0.00000 0.00000 0.00028 0.00028 1.20519 D133 -0.27387 0.00000 0.00000 -0.00044 -0.00044 -0.27431 D134 -1.82578 0.00000 0.00000 0.00010 0.00010 -1.82568 D135 1.31877 0.00000 0.00000 0.00009 0.00009 1.31886 D136 -0.79492 0.00000 0.00000 -0.00018 -0.00018 -0.79511 D137 -2.34683 0.00000 0.00000 0.00035 0.00035 -2.34648 D138 0.79771 0.00000 0.00000 0.00035 0.00035 0.79806 D139 1.56152 0.00000 0.00000 -0.00029 -0.00029 1.56123 D140 0.00961 0.00000 0.00000 0.00025 0.00025 0.00985 D141 -3.12903 0.00000 0.00000 0.00024 0.00024 -3.12879 D142 -2.05006 0.00000 0.00000 -0.00022 -0.00022 -2.05028 D143 2.68121 0.00000 0.00000 0.00032 0.00032 2.68153 D144 -0.45743 0.00000 0.00000 0.00031 0.00031 -0.45712 D145 -1.61956 0.00000 0.00000 0.00015 0.00015 -1.61941 D146 -0.01602 0.00000 0.00000 -0.00011 -0.00011 -0.01613 D147 3.12324 0.00000 0.00000 -0.00010 -0.00010 3.12314 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001340 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-1.476147D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1022 -DE/DX = 0.0 ! ! R4 R(1,16) 2.1704 -DE/DX = 0.0 ! ! R5 R(1,20) 2.4235 -DE/DX = 0.0 ! ! R6 R(2,3) 1.5221 -DE/DX = 0.0 ! ! R7 R(2,8) 1.124 -DE/DX = 0.0 ! ! R8 R(2,13) 1.1262 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R10 R(3,9) 1.124 -DE/DX = 0.0 ! ! R11 R(3,14) 1.1262 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R13 R(4,10) 1.1023 -DE/DX = 0.0 ! ! R14 R(4,17) 2.1703 -DE/DX = 0.0 ! ! R15 R(4,21) 2.4234 -DE/DX = 0.0 ! ! R16 R(5,6) 1.3968 -DE/DX = 0.0 ! ! R17 R(5,11) 1.0995 -DE/DX = 0.0 ! ! R18 R(5,17) 2.6351 -DE/DX = 0.0 ! ! R19 R(6,12) 1.0995 -DE/DX = 0.0 ! ! R20 R(6,16) 2.6349 -DE/DX = 0.0 ! ! R21 R(7,16) 2.5602 -DE/DX = 0.0 ! ! R22 R(8,15) 2.4164 -DE/DX = 0.0 ! ! R23 R(9,18) 2.4162 -DE/DX = 0.0 ! ! R24 R(10,17) 2.5601 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R26 R(15,19) 1.4096 -DE/DX = 0.0 ! ! R27 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R28 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R29 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R30 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R31 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R32 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R33 R(18,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6953 -DE/DX = 0.0 ! ! A2 A(2,1,7) 115.8541 -DE/DX = 0.0 ! ! A3 A(2,1,16) 99.8056 -DE/DX = 0.0 ! ! A4 A(2,1,20) 126.192 -DE/DX = 0.0 ! ! A5 A(6,1,7) 120.4841 -DE/DX = 0.0 ! ! A6 A(6,1,20) 82.9448 -DE/DX = 0.0 ! ! A7 A(7,1,20) 81.2033 -DE/DX = 0.0 ! ! A8 A(1,2,3) 113.5196 -DE/DX = 0.0 ! ! A9 A(1,2,8) 110.2484 -DE/DX = 0.0 ! ! A10 A(1,2,13) 107.3133 -DE/DX = 0.0 ! ! A11 A(3,2,8) 110.0246 -DE/DX = 0.0 ! ! A12 A(3,2,13) 109.1556 -DE/DX = 0.0 ! ! A13 A(8,2,13) 106.2838 -DE/DX = 0.0 ! ! A14 A(2,3,4) 113.5144 -DE/DX = 0.0 ! ! A15 A(2,3,9) 110.0269 -DE/DX = 0.0 ! ! A16 A(2,3,14) 109.157 -DE/DX = 0.0 ! ! A17 A(4,3,9) 110.2456 -DE/DX = 0.0 ! ! A18 A(4,3,14) 107.3159 -DE/DX = 0.0 ! ! A19 A(9,3,14) 106.2862 -DE/DX = 0.0 ! ! A20 A(3,4,5) 119.6932 -DE/DX = 0.0 ! ! A21 A(3,4,10) 115.8596 -DE/DX = 0.0 ! ! A22 A(3,4,17) 99.8025 -DE/DX = 0.0 ! ! A23 A(3,4,21) 126.185 -DE/DX = 0.0 ! ! A24 A(5,4,10) 120.4812 -DE/DX = 0.0 ! ! A25 A(5,4,21) 82.9799 -DE/DX = 0.0 ! ! A26 A(10,4,21) 81.1704 -DE/DX = 0.0 ! ! A27 A(4,5,6) 118.1172 -DE/DX = 0.0 ! ! A28 A(4,5,11) 120.7685 -DE/DX = 0.0 ! ! A29 A(6,5,11) 120.3925 -DE/DX = 0.0 ! ! A30 A(6,5,17) 90.149 -DE/DX = 0.0 ! ! A31 A(11,5,17) 115.7716 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.1147 -DE/DX = 0.0 ! ! A33 A(1,6,12) 120.7698 -DE/DX = 0.0 ! ! A34 A(5,6,12) 120.3939 -DE/DX = 0.0 ! ! A35 A(5,6,16) 90.141 -DE/DX = 0.0 ! ! A36 A(12,6,16) 115.7741 -DE/DX = 0.0 ! ! A37 A(2,8,15) 106.824 -DE/DX = 0.0 ! ! A38 A(3,9,18) 106.8065 -DE/DX = 0.0 ! ! A39 A(8,15,16) 92.3455 -DE/DX = 0.0 ! ! A40 A(8,15,19) 88.1118 -DE/DX = 0.0 ! ! A41 A(8,15,23) 89.3061 -DE/DX = 0.0 ! ! A42 A(16,15,19) 109.0492 -DE/DX = 0.0 ! ! A43 A(16,15,23) 134.8509 -DE/DX = 0.0 ! ! A44 A(19,15,23) 116.0998 -DE/DX = 0.0 ! ! A45 A(1,16,15) 99.579 -DE/DX = 0.0 ! ! A46 A(1,16,17) 107.4362 -DE/DX = 0.0 ! ! A47 A(6,16,7) 49.4075 -DE/DX = 0.0 ! ! A48 A(6,16,15) 130.97 -DE/DX = 0.0 ! ! A49 A(6,16,17) 89.8656 -DE/DX = 0.0 ! ! A50 A(6,16,20) 78.4907 -DE/DX = 0.0 ! ! A51 A(7,16,15) 89.6043 -DE/DX = 0.0 ! ! A52 A(7,16,17) 132.6982 -DE/DX = 0.0 ! ! A53 A(7,16,20) 74.6925 -DE/DX = 0.0 ! ! A54 A(15,16,17) 106.9886 -DE/DX = 0.0 ! ! A55 A(15,16,20) 120.4108 -DE/DX = 0.0 ! ! A56 A(17,16,20) 125.9803 -DE/DX = 0.0 ! ! A57 A(4,17,16) 107.4423 -DE/DX = 0.0 ! ! A58 A(4,17,18) 99.592 -DE/DX = 0.0 ! ! A59 A(5,17,10) 49.4061 -DE/DX = 0.0 ! ! A60 A(5,17,16) 89.8444 -DE/DX = 0.0 ! ! A61 A(5,17,18) 130.9732 -DE/DX = 0.0 ! ! A62 A(5,17,21) 78.5165 -DE/DX = 0.0 ! ! A63 A(10,17,16) 132.7069 -DE/DX = 0.0 ! ! A64 A(10,17,18) 89.6403 -DE/DX = 0.0 ! ! A65 A(10,17,21) 74.6597 -DE/DX = 0.0 ! ! A66 A(16,17,18) 106.9854 -DE/DX = 0.0 ! ! A67 A(16,17,21) 125.9814 -DE/DX = 0.0 ! ! A68 A(18,17,21) 120.4085 -DE/DX = 0.0 ! ! A69 A(9,18,17) 92.3577 -DE/DX = 0.0 ! ! A70 A(9,18,19) 88.2083 -DE/DX = 0.0 ! ! A71 A(9,18,22) 89.2241 -DE/DX = 0.0 ! ! A72 A(17,18,19) 109.0511 -DE/DX = 0.0 ! ! A73 A(17,18,22) 134.8494 -DE/DX = 0.0 ! ! A74 A(19,18,22) 116.0993 -DE/DX = 0.0 ! ! A75 A(15,19,18) 107.9171 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.8625 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 156.8211 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -87.8357 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -169.4242 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -45.4656 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 69.8776 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -66.0056 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 57.9531 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) 173.2963 -DE/DX = 0.0 ! ! D10 D(20,1,2,3) -71.1456 -DE/DX = 0.0 ! ! D11 D(20,1,2,8) 52.8131 -DE/DX = 0.0 ! ! D12 D(20,1,2,13) 168.1563 -DE/DX = 0.0 ! ! D13 D(2,1,6,5) -34.3629 -DE/DX = 0.0 ! ! D14 D(2,1,6,12) 155.332 -DE/DX = 0.0 ! ! D15 D(7,1,6,5) 168.9671 -DE/DX = 0.0 ! ! D16 D(7,1,6,12) -1.338 -DE/DX = 0.0 ! ! D17 D(20,1,6,5) 93.5434 -DE/DX = 0.0 ! ! D18 D(20,1,6,12) -76.7617 -DE/DX = 0.0 ! ! D19 D(2,1,16,15) -49.9553 -DE/DX = 0.0 ! ! D20 D(2,1,16,17) 61.3653 -DE/DX = 0.0 ! ! D21 D(1,2,3,4) 0.0273 -DE/DX = 0.0 ! ! D22 D(1,2,3,9) 124.1017 -DE/DX = 0.0 ! ! D23 D(1,2,3,14) -119.6279 -DE/DX = 0.0 ! ! D24 D(8,2,3,4) -124.0529 -DE/DX = 0.0 ! ! D25 D(8,2,3,9) 0.0215 -DE/DX = 0.0 ! ! D26 D(8,2,3,14) 116.2919 -DE/DX = 0.0 ! ! D27 D(13,2,3,4) 119.6816 -DE/DX = 0.0 ! ! D28 D(13,2,3,9) -116.244 -DE/DX = 0.0 ! ! D29 D(13,2,3,14) 0.0264 -DE/DX = 0.0 ! ! D30 D(1,2,8,15) -42.4059 -DE/DX = 0.0 ! ! D31 D(3,2,8,15) 83.5499 -DE/DX = 0.0 ! ! D32 D(13,2,8,15) -158.3959 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -32.9008 -DE/DX = 0.0 ! ! D34 D(2,3,4,10) 169.3851 -DE/DX = 0.0 ! ! D35 D(2,3,4,17) 65.976 -DE/DX = 0.0 ! ! D36 D(2,3,4,21) 71.1513 -DE/DX = 0.0 ! ! D37 D(9,3,4,5) -156.8564 -DE/DX = 0.0 ! ! D38 D(9,3,4,10) 45.4295 -DE/DX = 0.0 ! ! D39 D(9,3,4,17) -57.9796 -DE/DX = 0.0 ! ! D40 D(9,3,4,21) -52.8043 -DE/DX = 0.0 ! ! D41 D(14,3,4,5) 87.7977 -DE/DX = 0.0 ! ! D42 D(14,3,4,10) -69.9164 -DE/DX = 0.0 ! ! D43 D(14,3,4,17) -173.3255 -DE/DX = 0.0 ! ! D44 D(14,3,4,21) -168.1502 -DE/DX = 0.0 ! ! D45 D(2,3,9,18) -83.4769 -DE/DX = 0.0 ! ! D46 D(4,3,9,18) 42.4718 -DE/DX = 0.0 ! ! D47 D(14,3,9,18) 158.4647 -DE/DX = 0.0 ! ! D48 D(3,4,5,6) 34.3607 -DE/DX = 0.0 ! ! D49 D(3,4,5,11) -155.3359 -DE/DX = 0.0 ! ! D50 D(10,4,5,6) -168.9665 -DE/DX = 0.0 ! ! D51 D(10,4,5,11) 1.337 -DE/DX = 0.0 ! ! D52 D(21,4,5,6) -93.5587 -DE/DX = 0.0 ! ! D53 D(21,4,5,11) 76.7447 -DE/DX = 0.0 ! ! D54 D(3,4,17,16) -61.43 -DE/DX = 0.0 ! ! D55 D(3,4,17,18) 49.8942 -DE/DX = 0.0 ! ! D56 D(4,5,6,1) 0.012 -DE/DX = 0.0 ! ! D57 D(4,5,6,12) 170.355 -DE/DX = 0.0 ! ! D58 D(4,5,6,16) 49.9872 -DE/DX = 0.0 ! ! D59 D(11,5,6,1) -170.3293 -DE/DX = 0.0 ! ! D60 D(11,5,6,12) 0.0137 -DE/DX = 0.0 ! ! D61 D(11,5,6,16) -120.3542 -DE/DX = 0.0 ! ! D62 D(17,5,6,1) -49.9595 -DE/DX = 0.0 ! ! D63 D(17,5,6,12) 120.3834 -DE/DX = 0.0 ! ! D64 D(17,5,6,16) 0.0156 -DE/DX = 0.0 ! ! D65 D(6,5,17,10) 153.5483 -DE/DX = 0.0 ! ! D66 D(6,5,17,16) -0.0292 -DE/DX = 0.0 ! ! D67 D(6,5,17,18) 112.5872 -DE/DX = 0.0 ! ! D68 D(6,5,17,21) -126.9047 -DE/DX = 0.0 ! ! D69 D(11,5,17,10) -82.1842 -DE/DX = 0.0 ! ! D70 D(11,5,17,16) 124.2384 -DE/DX = 0.0 ! ! D71 D(11,5,17,18) -123.1453 -DE/DX = 0.0 ! ! D72 D(11,5,17,21) -2.6371 -DE/DX = 0.0 ! ! D73 D(5,6,16,7) -153.5445 -DE/DX = 0.0 ! ! D74 D(5,6,16,15) -112.6686 -DE/DX = 0.0 ! ! D75 D(5,6,16,17) -0.0292 -DE/DX = 0.0 ! ! D76 D(5,6,16,20) 126.8438 -DE/DX = 0.0 ! ! D77 D(12,6,16,7) 82.1902 -DE/DX = 0.0 ! ! D78 D(12,6,16,15) 123.0661 -DE/DX = 0.0 ! ! D79 D(12,6,16,17) -124.2945 -DE/DX = 0.0 ! ! D80 D(12,6,16,20) 2.5785 -DE/DX = 0.0 ! ! D81 D(2,8,15,16) 3.9639 -DE/DX = 0.0 ! ! D82 D(2,8,15,19) -105.0308 -DE/DX = 0.0 ! ! D83 D(2,8,15,23) 138.8267 -DE/DX = 0.0 ! ! D84 D(3,9,18,17) -4.062 -DE/DX = 0.0 ! ! D85 D(3,9,18,19) 104.9375 -DE/DX = 0.0 ! ! D86 D(3,9,18,22) -138.9199 -DE/DX = 0.0 ! ! D87 D(8,15,16,1) 22.2742 -DE/DX = 0.0 ! ! D88 D(8,15,16,6) 15.7931 -DE/DX = 0.0 ! ! D89 D(8,15,16,7) 45.5916 -DE/DX = 0.0 ! ! D90 D(8,15,16,17) -89.3985 -DE/DX = 0.0 ! ! D91 D(8,15,16,20) 117.5218 -DE/DX = 0.0 ! ! D92 D(19,15,16,1) 111.0855 -DE/DX = 0.0 ! ! D93 D(19,15,16,6) 104.6044 -DE/DX = 0.0 ! ! D94 D(19,15,16,7) 134.403 -DE/DX = 0.0 ! ! D95 D(19,15,16,17) -0.5872 -DE/DX = 0.0 ! ! D96 D(19,15,16,20) -153.6669 -DE/DX = 0.0 ! ! D97 D(23,15,16,1) -69.081 -DE/DX = 0.0 ! ! D98 D(23,15,16,6) -75.5621 -DE/DX = 0.0 ! ! D99 D(23,15,16,7) -45.7635 -DE/DX = 0.0 ! ! D100 D(23,15,16,17) 179.2463 -DE/DX = 0.0 ! ! D101 D(23,15,16,20) 26.1666 -DE/DX = 0.0 ! ! D102 D(8,15,19,18) 92.7616 -DE/DX = 0.0 ! ! D103 D(16,15,19,18) 0.9315 -DE/DX = 0.0 ! ! D104 D(23,15,19,18) -178.9371 -DE/DX = 0.0 ! ! D105 D(1,16,17,4) 0.0375 -DE/DX = 0.0 ! ! D106 D(1,16,17,5) 27.0797 -DE/DX = 0.0 ! ! D107 D(1,16,17,10) -0.2964 -DE/DX = 0.0 ! ! D108 D(1,16,17,18) -106.1391 -DE/DX = 0.0 ! ! D109 D(1,16,17,21) 102.7205 -DE/DX = 0.0 ! ! D110 D(6,16,17,4) -27.0267 -DE/DX = 0.0 ! ! D111 D(6,16,17,5) 0.0155 -DE/DX = 0.0 ! ! D112 D(6,16,17,10) -27.3606 -DE/DX = 0.0 ! ! D113 D(6,16,17,18) -133.2033 -DE/DX = 0.0 ! ! D114 D(6,16,17,21) 75.6563 -DE/DX = 0.0 ! ! D115 D(7,16,17,4) 0.4105 -DE/DX = 0.0 ! ! D116 D(7,16,17,5) 27.4527 -DE/DX = 0.0 ! ! D117 D(7,16,17,10) 0.0766 -DE/DX = 0.0 ! ! D118 D(7,16,17,18) -105.7661 -DE/DX = 0.0 ! ! D119 D(7,16,17,21) 103.0935 -DE/DX = 0.0 ! ! D120 D(15,16,17,4) 106.1983 -DE/DX = 0.0 ! ! D121 D(15,16,17,5) 133.2405 -DE/DX = 0.0 ! ! D122 D(15,16,17,10) 105.8644 -DE/DX = 0.0 ! ! D123 D(15,16,17,18) 0.0217 -DE/DX = 0.0 ! ! D124 D(15,16,17,21) -151.1186 -DE/DX = 0.0 ! ! D125 D(20,16,17,4) -102.6515 -DE/DX = 0.0 ! ! D126 D(20,16,17,5) -75.6093 -DE/DX = 0.0 ! ! D127 D(20,16,17,10) -102.9854 -DE/DX = 0.0 ! ! D128 D(20,16,17,18) 151.1719 -DE/DX = 0.0 ! ! D129 D(20,16,17,21) 0.0316 -DE/DX = 0.0 ! ! D130 D(4,17,18,9) -22.2153 -DE/DX = 0.0 ! ! D131 D(4,17,18,19) -111.1331 -DE/DX = 0.0 ! ! D132 D(4,17,18,22) 69.0361 -DE/DX = 0.0 ! ! D133 D(5,17,18,9) -15.6916 -DE/DX = 0.0 ! ! D134 D(5,17,18,19) -104.6094 -DE/DX = 0.0 ! ! D135 D(5,17,18,22) 75.5598 -DE/DX = 0.0 ! ! D136 D(10,17,18,9) -45.5458 -DE/DX = 0.0 ! ! D137 D(10,17,18,19) -134.4635 -DE/DX = 0.0 ! ! D138 D(10,17,18,22) 45.7056 -DE/DX = 0.0 ! ! D139 D(16,17,18,9) 89.4683 -DE/DX = 0.0 ! ! D140 D(16,17,18,19) 0.5505 -DE/DX = 0.0 ! ! D141 D(16,17,18,22) -179.2803 -DE/DX = 0.0 ! ! D142 D(21,17,18,9) -117.46 -DE/DX = 0.0 ! ! D143 D(21,17,18,19) 153.6222 -DE/DX = 0.0 ! ! D144 D(21,17,18,22) -26.2086 -DE/DX = 0.0 ! ! D145 D(9,18,19,15) -92.7941 -DE/DX = 0.0 ! ! D146 D(17,18,19,15) -0.9179 -DE/DX = 0.0 ! ! D147 D(22,18,19,15) 178.9486 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388112 1.347318 0.136578 2 6 0 -0.982898 0.752140 1.440794 3 6 0 -0.974956 -0.769921 1.437559 4 6 0 -1.373355 -1.363611 0.130589 5 6 0 -2.311075 -0.709825 -0.667858 6 6 0 -2.318781 0.686902 -0.664686 7 1 0 -1.234991 2.434229 0.035962 8 1 0 0.025220 1.141642 1.749686 9 1 0 0.037047 -1.150234 1.745188 10 1 0 -1.208298 -2.448307 0.024996 11 1 0 -2.914641 -1.267760 -1.398124 12 1 0 -2.928652 1.241476 -1.392272 13 1 0 -1.713395 1.116219 2.216730 14 1 0 -1.701945 -1.144927 2.211580 15 6 0 1.409283 1.148435 -0.231023 16 6 0 0.280594 0.708707 -1.095526 17 6 0 0.288651 -0.701356 -1.098046 18 6 0 1.422008 -1.131172 -0.234648 19 8 0 2.066627 0.011442 0.281074 20 1 0 -0.079673 1.350006 -1.903416 21 1 0 -0.063827 -1.343849 -1.908411 22 8 0 1.888043 -2.208091 0.101163 23 8 0 1.863403 2.229416 0.108043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489770 0.000000 3 C 2.519117 1.522085 0.000000 4 C 2.710976 2.519026 1.489751 0.000000 5 C 2.393912 2.889257 2.494314 1.394372 0.000000 6 C 1.394389 2.494371 2.889227 2.393929 1.396751 7 H 1.102245 2.206021 3.506946 3.801537 3.396821 8 H 2.154513 1.124023 2.179873 3.294508 3.838063 9 H 3.294916 2.179901 1.124021 2.154459 3.395648 10 H 3.801519 3.506871 2.206074 1.102251 2.172206 11 H 3.394737 3.983853 3.471501 2.172951 1.099488 12 H 2.172982 3.471552 3.983791 3.394780 2.171118 13 H 2.118077 1.126169 2.170236 3.258400 3.465906 14 H 3.258130 2.170254 1.126167 2.118093 2.975150 15 C 2.828445 2.945259 3.485520 3.766193 4.181509 16 C 2.170365 2.833940 3.190496 2.921200 2.985277 17 C 2.921113 3.189859 2.833848 2.170343 2.635092 18 C 3.765301 3.483897 2.944862 2.828689 3.781681 19 O 3.706840 3.345622 3.346522 3.707680 4.537066 20 H 2.423550 3.515252 4.056813 3.629670 3.278515 21 H 3.630164 4.056480 3.514977 2.423381 2.644065 22 O 4.834809 4.335883 3.471462 3.369084 4.524244 23 O 3.369163 3.472751 4.338192 4.836006 5.164051 6 7 8 9 10 6 C 0.000000 7 H 2.172248 0.000000 8 H 3.395633 2.489129 0.000000 9 H 3.838292 4.169881 2.291911 0.000000 10 H 3.396817 4.882621 4.169395 2.488963 0.000000 11 H 2.171102 4.310748 4.935252 4.313547 2.516062 12 H 1.099489 2.516148 4.313610 4.935514 4.310773 13 H 2.975461 2.592638 1.800433 2.902276 4.214815 14 H 3.465399 4.214465 2.902558 1.800457 2.592998 15 C 3.781473 2.952411 2.416378 3.327509 4.455764 16 C 2.634928 2.560212 2.889270 3.403620 3.665938 17 C 2.985593 3.665972 3.402296 2.889424 2.560061 18 C 4.181367 4.454767 3.324798 2.416242 2.953095 19 O 4.536796 4.102518 2.757085 2.759042 4.103788 20 H 2.643438 2.504293 3.660543 4.424605 4.406784 21 H 3.279575 4.407502 4.423491 3.660115 2.503538 22 O 5.163804 5.595420 4.172343 2.692223 3.106579 23 O 4.524061 3.105992 2.693912 4.175865 5.596725 11 12 13 14 15 11 H 0.000000 12 H 2.509282 0.000000 13 H 4.493720 3.810176 0.000000 14 H 3.809946 4.493048 2.261181 0.000000 15 C 5.088855 4.491641 3.967826 4.572260 0.000000 16 C 3.769286 3.266674 3.887557 4.278244 1.488175 17 C 3.266794 3.769908 4.277793 3.887526 2.330081 18 C 4.492089 5.088988 4.570642 3.967783 2.279645 19 O 5.410093 5.409795 4.388150 4.389325 1.409645 20 H 3.891666 2.896503 4.438390 5.078351 2.248226 21 H 2.897123 3.893266 5.078365 4.438167 3.345918 22 O 5.118385 6.109862 5.338259 4.297929 3.406732 23 O 6.109704 5.117691 4.298750 5.340670 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.410089 0.000000 18 C 2.330041 1.488185 0.000000 19 O 2.360323 2.360350 1.409634 0.000000 20 H 1.092585 2.234362 3.346054 3.342208 0.000000 21 H 2.234366 1.092579 2.248204 3.342079 2.693906 22 O 3.538880 2.503279 1.220538 2.233961 4.533244 23 O 2.503281 3.538915 3.406730 2.233976 2.931701 21 22 23 21 H 0.000000 22 O 2.931740 0.000000 23 O 4.533048 4.437580 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 -1.369717 1.355887 0.135245 2 6 0 -0.965196 0.760180 1.439435 3 6 0 -0.966488 -0.761904 1.438440 4 6 0 -1.371407 -1.355087 0.133245 5 6 0 -2.306934 -0.696800 -0.664076 6 6 0 -2.306166 0.699951 -0.662959 7 1 0 -1.210235 2.441700 0.032675 8 1 0 0.045954 1.144014 1.745498 9 1 0 0.043878 -1.147895 1.744373 10 1 0 -1.213166 -2.440918 0.028892 11 1 0 -2.915507 -1.252137 -1.392165 12 1 0 -2.914293 1.257144 -1.390004 13 1 0 -1.691731 1.129823 2.216459 14 1 0 -1.694001 -1.131355 2.214638 15 6 0 1.425590 1.139501 -0.238304 16 6 0 0.292321 0.705357 -1.099632 17 6 0 0.291825 -0.704732 -1.100079 18 6 0 1.424488 -1.140144 -0.238576 19 8 0 2.077176 -0.000705 0.274011 20 1 0 -0.065861 1.347641 -1.907666 21 1 0 -0.066357 -1.346265 -1.908701 22 8 0 1.884738 -2.219375 0.097791 23 8 0 1.887014 2.218204 0.098144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200643 0.8808979 0.6754429 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080691 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148987 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148951 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 0.861881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892492 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861891 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859921 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 0.897097 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677293 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205188 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205198 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677297 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 6.264542 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829382 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829379 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263270 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263253 Mulliken atomic charges: 1 1 C -0.080715 2 C -0.151522 3 C -0.151516 4 C -0.080691 5 C -0.148987 6 C -0.148951 7 H 0.138119 8 H 0.107494 9 H 0.107508 10 H 0.138109 11 H 0.140074 12 H 0.140079 13 H 0.102903 14 H 0.102899 15 C 0.322707 16 C -0.205188 17 C -0.205198 18 C 0.322703 19 O -0.264542 20 H 0.170618 21 H 0.170621 22 O -0.263270 23 O -0.263253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057405 2 C 0.058875 3 C 0.058891 4 C 0.057418 5 C -0.008914 6 C -0.008872 15 C 0.322707 16 C -0.034570 17 C -0.034577 18 C 0.322703 19 O -0.264542 22 O -0.263270 23 O -0.263253 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0022 Z= -1.7787 Tot= 5.5639 N-N= 4.705628176259D+02 E-N=-8.432770169053D+02 KE=-4.715054076869D+01 1|1|UNPC-CHWS-LAP65|FTS|RAM1|ZDO|C10H10O3|SL2010|01-Dec-2012|0||# opt= (calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0 ,1|C,-1.3881116988,1.347318089,0.1365779829|C,-0.9828977666,0.75213961 07,1.4407940867|C,-0.9749555782,-0.7699209636,1.4375585331|C,-1.373354 7788,-1.3636109384,0.130589166|C,-2.3110746284,-0.7098248813,-0.667858 0909|C,-2.3187809099,0.6869016197,-0.6646862434|H,-1.2349906746,2.4342 287537,0.0359615549|H,0.0252201605,1.141642032,1.7496863816|H,0.037047 4098,-1.1502337129,1.7451876076|H,-1.2082980735,-2.4483065489,0.024995 535|H,-2.9146414435,-1.2677601639,-1.3981242439|H,-2.9286519291,1.2414 760275,-1.3922722967|H,-1.7133945192,1.1162189924,2.2167301959|H,-1.70 19448807,-1.1449267357,2.2115803541|C,1.4092830568,1.1484353535,-0.231 0226353|C,0.2805939653,0.7087072249,-1.0955259787|C,0.288651279,-0.701 3564926,-1.0980462089|C,1.4220082357,-1.1311715281,-0.234647725|O,2.06 66271965,0.0114416825,0.2810743486|H,-0.0796728584,1.3500062503,-1.903 4157123|H,-0.0638272061,-1.3438485278,-1.9084110274|O,1.888043457,-2.2 080906431,0.1011630626|O,1.8634031853,2.2294155001,0.1080433536||Versi on=EM64W-G09RevC.01|State=1-A|HF=-0.0504198|RMSD=6.706e-009|RMSF=8.089 e-006|Dipole=-2.0725371,-0.0106524,-0.704445|PG=C01 [X(C10H10O3)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 14:01:38 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\sl2010\Desktop\Module 3\DielsAlder\OPT_FREQ_EXO_AM1_SL2010.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3881116988,1.347318089,0.1365779829 C,0,-0.9828977666,0.7521396107,1.4407940867 C,0,-0.9749555782,-0.7699209636,1.4375585331 C,0,-1.3733547788,-1.3636109384,0.130589166 C,0,-2.3110746284,-0.7098248813,-0.6678580909 C,0,-2.3187809099,0.6869016197,-0.6646862434 H,0,-1.2349906746,2.4342287537,0.0359615549 H,0,0.0252201605,1.141642032,1.7496863816 H,0,0.0370474098,-1.1502337129,1.7451876076 H,0,-1.2082980735,-2.4483065489,0.024995535 H,0,-2.9146414435,-1.2677601639,-1.3981242439 H,0,-2.9286519291,1.2414760275,-1.3922722967 H,0,-1.7133945192,1.1162189924,2.2167301959 H,0,-1.7019448807,-1.1449267357,2.2115803541 C,0,1.4092830568,1.1484353535,-0.2310226353 C,0,0.2805939653,0.7087072249,-1.0955259787 C,0,0.288651279,-0.7013564926,-1.0980462089 C,0,1.4220082357,-1.1311715281,-0.234647725 O,0,2.0666271965,0.0114416825,0.2810743486 H,0,-0.0796728584,1.3500062503,-1.9034157123 H,0,-0.0638272061,-1.3438485278,-1.9084110274 O,0,1.888043457,-2.2080906431,0.1011630626 O,0,1.8634031853,2.2294155001,0.1080433536 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1022 calculate D2E/DX2 analytically ! ! R4 R(1,16) 2.1704 calculate D2E/DX2 analytically ! ! R5 R(1,20) 2.4235 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.5221 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R8 R(2,13) 1.1262 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.124 calculate D2E/DX2 analytically ! ! R11 R(3,14) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.1023 calculate D2E/DX2 analytically ! ! R14 R(4,17) 2.1703 calculate D2E/DX2 analytically ! ! R15 R(4,21) 2.4234 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.3968 calculate D2E/DX2 analytically ! ! R17 R(5,11) 1.0995 calculate D2E/DX2 analytically ! ! R18 R(5,17) 2.6351 calculate D2E/DX2 analytically ! ! R19 R(6,12) 1.0995 calculate D2E/DX2 analytically ! ! R20 R(6,16) 2.6349 calculate D2E/DX2 analytically ! ! R21 R(7,16) 2.5602 calculate D2E/DX2 analytically ! ! R22 R(8,15) 2.4164 calculate D2E/DX2 analytically ! ! R23 R(9,18) 2.4162 calculate D2E/DX2 analytically ! ! R24 R(10,17) 2.5601 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R27 R(15,23) 1.2205 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R29 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R30 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R31 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R32 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R33 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6953 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 115.8541 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 99.8056 calculate D2E/DX2 analytically ! ! A4 A(2,1,20) 126.192 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 120.4841 calculate D2E/DX2 analytically ! ! A6 A(6,1,20) 82.9448 calculate D2E/DX2 analytically ! ! A7 A(7,1,20) 81.2033 calculate D2E/DX2 analytically ! ! A8 A(1,2,3) 113.5196 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 110.2484 calculate D2E/DX2 analytically ! ! A10 A(1,2,13) 107.3133 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 110.0246 calculate D2E/DX2 analytically ! ! A12 A(3,2,13) 109.1556 calculate D2E/DX2 analytically ! ! A13 A(8,2,13) 106.2838 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 113.5144 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 110.0269 calculate D2E/DX2 analytically ! ! A16 A(2,3,14) 109.157 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 110.2456 calculate D2E/DX2 analytically ! ! A18 A(4,3,14) 107.3159 calculate D2E/DX2 analytically ! ! A19 A(9,3,14) 106.2862 calculate D2E/DX2 analytically ! ! A20 A(3,4,5) 119.6932 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 115.8596 calculate D2E/DX2 analytically ! ! A22 A(3,4,17) 99.8025 calculate D2E/DX2 analytically ! ! A23 A(3,4,21) 126.185 calculate D2E/DX2 analytically ! ! A24 A(5,4,10) 120.4812 calculate D2E/DX2 analytically ! ! A25 A(5,4,21) 82.9799 calculate D2E/DX2 analytically ! ! A26 A(10,4,21) 81.1704 calculate D2E/DX2 analytically ! ! A27 A(4,5,6) 118.1172 calculate D2E/DX2 analytically ! ! A28 A(4,5,11) 120.7685 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 120.3925 calculate D2E/DX2 analytically ! ! A30 A(6,5,17) 90.149 calculate D2E/DX2 analytically ! ! A31 A(11,5,17) 115.7716 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 118.1147 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 120.7698 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 120.3939 calculate D2E/DX2 analytically ! ! A35 A(5,6,16) 90.141 calculate D2E/DX2 analytically ! ! A36 A(12,6,16) 115.7741 calculate D2E/DX2 analytically ! ! A37 A(2,8,15) 106.824 calculate D2E/DX2 analytically ! ! A38 A(3,9,18) 106.8065 calculate D2E/DX2 analytically ! ! A39 A(8,15,16) 92.3455 calculate D2E/DX2 analytically ! ! A40 A(8,15,19) 88.1118 calculate D2E/DX2 analytically ! ! A41 A(8,15,23) 89.3061 calculate D2E/DX2 analytically ! ! A42 A(16,15,19) 109.0492 calculate D2E/DX2 analytically ! ! A43 A(16,15,23) 134.8509 calculate D2E/DX2 analytically ! ! A44 A(19,15,23) 116.0998 calculate D2E/DX2 analytically ! ! A45 A(1,16,15) 99.579 calculate D2E/DX2 analytically ! ! A46 A(1,16,17) 107.4362 calculate D2E/DX2 analytically ! ! A47 A(6,16,7) 49.4075 calculate D2E/DX2 analytically ! ! A48 A(6,16,15) 130.97 calculate D2E/DX2 analytically ! ! A49 A(6,16,17) 89.8656 calculate D2E/DX2 analytically ! ! A50 A(6,16,20) 78.4907 calculate D2E/DX2 analytically ! ! A51 A(7,16,15) 89.6043 calculate D2E/DX2 analytically ! ! A52 A(7,16,17) 132.6982 calculate D2E/DX2 analytically ! ! A53 A(7,16,20) 74.6925 calculate D2E/DX2 analytically ! ! A54 A(15,16,17) 106.9886 calculate D2E/DX2 analytically ! ! A55 A(15,16,20) 120.4108 calculate D2E/DX2 analytically ! ! A56 A(17,16,20) 125.9803 calculate D2E/DX2 analytically ! ! A57 A(4,17,16) 107.4423 calculate D2E/DX2 analytically ! ! A58 A(4,17,18) 99.592 calculate D2E/DX2 analytically ! ! A59 A(5,17,10) 49.4061 calculate D2E/DX2 analytically ! ! A60 A(5,17,16) 89.8444 calculate D2E/DX2 analytically ! ! A61 A(5,17,18) 130.9732 calculate D2E/DX2 analytically ! ! A62 A(5,17,21) 78.5165 calculate D2E/DX2 analytically ! ! A63 A(10,17,16) 132.7069 calculate D2E/DX2 analytically ! ! A64 A(10,17,18) 89.6403 calculate D2E/DX2 analytically ! ! A65 A(10,17,21) 74.6597 calculate D2E/DX2 analytically ! ! A66 A(16,17,18) 106.9854 calculate D2E/DX2 analytically ! ! A67 A(16,17,21) 125.9814 calculate D2E/DX2 analytically ! ! A68 A(18,17,21) 120.4085 calculate D2E/DX2 analytically ! ! A69 A(9,18,17) 92.3577 calculate D2E/DX2 analytically ! ! A70 A(9,18,19) 88.2083 calculate D2E/DX2 analytically ! ! A71 A(9,18,22) 89.2241 calculate D2E/DX2 analytically ! ! A72 A(17,18,19) 109.0511 calculate D2E/DX2 analytically ! ! A73 A(17,18,22) 134.8494 calculate D2E/DX2 analytically ! ! A74 A(19,18,22) 116.0993 calculate D2E/DX2 analytically ! ! A75 A(15,19,18) 107.9171 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.8625 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 156.8211 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) -87.8357 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -169.4242 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -45.4656 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,13) 69.8776 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -66.0056 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 57.9531 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) 173.2963 calculate D2E/DX2 analytically ! ! D10 D(20,1,2,3) -71.1456 calculate D2E/DX2 analytically ! ! D11 D(20,1,2,8) 52.8131 calculate D2E/DX2 analytically ! ! D12 D(20,1,2,13) 168.1563 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) -34.3629 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 155.332 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,5) 168.9671 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,12) -1.338 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,5) 93.5434 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,12) -76.7617 calculate D2E/DX2 analytically ! ! D19 D(2,1,16,15) -49.9553 calculate D2E/DX2 analytically ! ! D20 D(2,1,16,17) 61.3653 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,4) 0.0273 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,9) 124.1017 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,14) -119.6279 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,4) -124.0529 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,9) 0.0215 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,14) 116.2919 calculate D2E/DX2 analytically ! ! D27 D(13,2,3,4) 119.6816 calculate D2E/DX2 analytically ! ! D28 D(13,2,3,9) -116.244 calculate D2E/DX2 analytically ! ! D29 D(13,2,3,14) 0.0264 calculate D2E/DX2 analytically ! ! D30 D(1,2,8,15) -42.4059 calculate D2E/DX2 analytically ! ! D31 D(3,2,8,15) 83.5499 calculate D2E/DX2 analytically ! ! D32 D(13,2,8,15) -158.3959 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -32.9008 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,10) 169.3851 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,17) 65.976 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,21) 71.1513 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,5) -156.8564 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,10) 45.4295 calculate D2E/DX2 analytically ! ! D39 D(9,3,4,17) -57.9796 calculate D2E/DX2 analytically ! ! D40 D(9,3,4,21) -52.8043 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,5) 87.7977 calculate D2E/DX2 analytically ! ! D42 D(14,3,4,10) -69.9164 calculate D2E/DX2 analytically ! ! D43 D(14,3,4,17) -173.3255 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,21) -168.1502 calculate D2E/DX2 analytically ! ! D45 D(2,3,9,18) -83.4769 calculate D2E/DX2 analytically ! ! D46 D(4,3,9,18) 42.4718 calculate D2E/DX2 analytically ! ! D47 D(14,3,9,18) 158.4647 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,6) 34.3607 calculate D2E/DX2 analytically ! ! D49 D(3,4,5,11) -155.3359 calculate D2E/DX2 analytically ! ! D50 D(10,4,5,6) -168.9665 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,11) 1.337 calculate D2E/DX2 analytically ! ! D52 D(21,4,5,6) -93.5587 calculate D2E/DX2 analytically ! ! D53 D(21,4,5,11) 76.7447 calculate D2E/DX2 analytically ! ! D54 D(3,4,17,16) -61.43 calculate D2E/DX2 analytically ! ! D55 D(3,4,17,18) 49.8942 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,1) 0.012 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,12) 170.355 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,16) 49.9872 calculate D2E/DX2 analytically ! ! D59 D(11,5,6,1) -170.3293 calculate D2E/DX2 analytically ! ! D60 D(11,5,6,12) 0.0137 calculate D2E/DX2 analytically ! ! D61 D(11,5,6,16) -120.3542 calculate D2E/DX2 analytically ! ! D62 D(17,5,6,1) -49.9595 calculate D2E/DX2 analytically ! ! D63 D(17,5,6,12) 120.3834 calculate D2E/DX2 analytically ! ! D64 D(17,5,6,16) 0.0156 calculate D2E/DX2 analytically ! ! D65 D(6,5,17,10) 153.5483 calculate D2E/DX2 analytically ! ! D66 D(6,5,17,16) -0.0292 calculate D2E/DX2 analytically ! ! D67 D(6,5,17,18) 112.5872 calculate D2E/DX2 analytically ! ! D68 D(6,5,17,21) -126.9047 calculate D2E/DX2 analytically ! ! D69 D(11,5,17,10) -82.1842 calculate D2E/DX2 analytically ! ! D70 D(11,5,17,16) 124.2384 calculate D2E/DX2 analytically ! ! D71 D(11,5,17,18) -123.1453 calculate D2E/DX2 analytically ! ! D72 D(11,5,17,21) -2.6371 calculate D2E/DX2 analytically ! ! D73 D(5,6,16,7) -153.5445 calculate D2E/DX2 analytically ! ! D74 D(5,6,16,15) -112.6686 calculate D2E/DX2 analytically ! ! D75 D(5,6,16,17) -0.0292 calculate D2E/DX2 analytically ! ! D76 D(5,6,16,20) 126.8438 calculate D2E/DX2 analytically ! ! D77 D(12,6,16,7) 82.1902 calculate D2E/DX2 analytically ! ! D78 D(12,6,16,15) 123.0661 calculate D2E/DX2 analytically ! ! D79 D(12,6,16,17) -124.2945 calculate D2E/DX2 analytically ! ! D80 D(12,6,16,20) 2.5785 calculate D2E/DX2 analytically ! ! D81 D(2,8,15,16) 3.9639 calculate D2E/DX2 analytically ! ! D82 D(2,8,15,19) -105.0308 calculate D2E/DX2 analytically ! ! D83 D(2,8,15,23) 138.8267 calculate D2E/DX2 analytically ! ! D84 D(3,9,18,17) -4.062 calculate D2E/DX2 analytically ! ! D85 D(3,9,18,19) 104.9375 calculate D2E/DX2 analytically ! ! D86 D(3,9,18,22) -138.9199 calculate D2E/DX2 analytically ! ! D87 D(8,15,16,1) 22.2742 calculate D2E/DX2 analytically ! ! D88 D(8,15,16,6) 15.7931 calculate D2E/DX2 analytically ! ! D89 D(8,15,16,7) 45.5916 calculate D2E/DX2 analytically ! ! D90 D(8,15,16,17) -89.3985 calculate D2E/DX2 analytically ! ! D91 D(8,15,16,20) 117.5218 calculate D2E/DX2 analytically ! ! D92 D(19,15,16,1) 111.0855 calculate D2E/DX2 analytically ! ! D93 D(19,15,16,6) 104.6044 calculate D2E/DX2 analytically ! ! D94 D(19,15,16,7) 134.403 calculate D2E/DX2 analytically ! ! D95 D(19,15,16,17) -0.5872 calculate D2E/DX2 analytically ! ! D96 D(19,15,16,20) -153.6669 calculate D2E/DX2 analytically ! ! D97 D(23,15,16,1) -69.081 calculate D2E/DX2 analytically ! ! D98 D(23,15,16,6) -75.5621 calculate D2E/DX2 analytically ! ! D99 D(23,15,16,7) -45.7635 calculate D2E/DX2 analytically ! ! D100 D(23,15,16,17) 179.2463 calculate D2E/DX2 analytically ! ! D101 D(23,15,16,20) 26.1666 calculate D2E/DX2 analytically ! ! D102 D(8,15,19,18) 92.7616 calculate D2E/DX2 analytically ! ! D103 D(16,15,19,18) 0.9315 calculate D2E/DX2 analytically ! ! D104 D(23,15,19,18) -178.9371 calculate D2E/DX2 analytically ! ! D105 D(1,16,17,4) 0.0375 calculate D2E/DX2 analytically ! ! D106 D(1,16,17,5) 27.0797 calculate D2E/DX2 analytically ! ! D107 D(1,16,17,10) -0.2964 calculate D2E/DX2 analytically ! ! D108 D(1,16,17,18) -106.1391 calculate D2E/DX2 analytically ! ! D109 D(1,16,17,21) 102.7205 calculate D2E/DX2 analytically ! ! D110 D(6,16,17,4) -27.0267 calculate D2E/DX2 analytically ! ! D111 D(6,16,17,5) 0.0155 calculate D2E/DX2 analytically ! ! D112 D(6,16,17,10) -27.3606 calculate D2E/DX2 analytically ! ! D113 D(6,16,17,18) -133.2033 calculate D2E/DX2 analytically ! ! D114 D(6,16,17,21) 75.6563 calculate D2E/DX2 analytically ! ! D115 D(7,16,17,4) 0.4105 calculate D2E/DX2 analytically ! ! D116 D(7,16,17,5) 27.4527 calculate D2E/DX2 analytically ! ! D117 D(7,16,17,10) 0.0766 calculate D2E/DX2 analytically ! ! D118 D(7,16,17,18) -105.7661 calculate D2E/DX2 analytically ! ! D119 D(7,16,17,21) 103.0935 calculate D2E/DX2 analytically ! ! D120 D(15,16,17,4) 106.1983 calculate D2E/DX2 analytically ! ! D121 D(15,16,17,5) 133.2405 calculate D2E/DX2 analytically ! ! D122 D(15,16,17,10) 105.8644 calculate D2E/DX2 analytically ! ! D123 D(15,16,17,18) 0.0217 calculate D2E/DX2 analytically ! ! D124 D(15,16,17,21) -151.1186 calculate D2E/DX2 analytically ! ! D125 D(20,16,17,4) -102.6515 calculate D2E/DX2 analytically ! ! D126 D(20,16,17,5) -75.6093 calculate D2E/DX2 analytically ! ! D127 D(20,16,17,10) -102.9854 calculate D2E/DX2 analytically ! ! D128 D(20,16,17,18) 151.1719 calculate D2E/DX2 analytically ! ! D129 D(20,16,17,21) 0.0316 calculate D2E/DX2 analytically ! ! D130 D(4,17,18,9) -22.2153 calculate D2E/DX2 analytically ! ! D131 D(4,17,18,19) -111.1331 calculate D2E/DX2 analytically ! ! D132 D(4,17,18,22) 69.0361 calculate D2E/DX2 analytically ! ! D133 D(5,17,18,9) -15.6916 calculate D2E/DX2 analytically ! ! D134 D(5,17,18,19) -104.6094 calculate D2E/DX2 analytically ! ! D135 D(5,17,18,22) 75.5598 calculate D2E/DX2 analytically ! ! D136 D(10,17,18,9) -45.5458 calculate D2E/DX2 analytically ! ! D137 D(10,17,18,19) -134.4635 calculate D2E/DX2 analytically ! ! D138 D(10,17,18,22) 45.7056 calculate D2E/DX2 analytically ! ! D139 D(16,17,18,9) 89.4683 calculate D2E/DX2 analytically ! ! D140 D(16,17,18,19) 0.5505 calculate D2E/DX2 analytically ! ! D141 D(16,17,18,22) -179.2803 calculate D2E/DX2 analytically ! ! D142 D(21,17,18,9) -117.46 calculate D2E/DX2 analytically ! ! D143 D(21,17,18,19) 153.6222 calculate D2E/DX2 analytically ! ! D144 D(21,17,18,22) -26.2086 calculate D2E/DX2 analytically ! ! D145 D(9,18,19,15) -92.7941 calculate D2E/DX2 analytically ! ! D146 D(17,18,19,15) -0.9179 calculate D2E/DX2 analytically ! ! D147 D(22,18,19,15) 178.9486 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388112 1.347318 0.136578 2 6 0 -0.982898 0.752140 1.440794 3 6 0 -0.974956 -0.769921 1.437559 4 6 0 -1.373355 -1.363611 0.130589 5 6 0 -2.311075 -0.709825 -0.667858 6 6 0 -2.318781 0.686902 -0.664686 7 1 0 -1.234991 2.434229 0.035962 8 1 0 0.025220 1.141642 1.749686 9 1 0 0.037047 -1.150234 1.745188 10 1 0 -1.208298 -2.448307 0.024996 11 1 0 -2.914641 -1.267760 -1.398124 12 1 0 -2.928652 1.241476 -1.392272 13 1 0 -1.713395 1.116219 2.216730 14 1 0 -1.701945 -1.144927 2.211580 15 6 0 1.409283 1.148435 -0.231023 16 6 0 0.280594 0.708707 -1.095526 17 6 0 0.288651 -0.701356 -1.098046 18 6 0 1.422008 -1.131172 -0.234648 19 8 0 2.066627 0.011442 0.281074 20 1 0 -0.079673 1.350006 -1.903416 21 1 0 -0.063827 -1.343849 -1.908411 22 8 0 1.888043 -2.208091 0.101163 23 8 0 1.863403 2.229416 0.108043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489770 0.000000 3 C 2.519117 1.522085 0.000000 4 C 2.710976 2.519026 1.489751 0.000000 5 C 2.393912 2.889257 2.494314 1.394372 0.000000 6 C 1.394389 2.494371 2.889227 2.393929 1.396751 7 H 1.102245 2.206021 3.506946 3.801537 3.396821 8 H 2.154513 1.124023 2.179873 3.294508 3.838063 9 H 3.294916 2.179901 1.124021 2.154459 3.395648 10 H 3.801519 3.506871 2.206074 1.102251 2.172206 11 H 3.394737 3.983853 3.471501 2.172951 1.099488 12 H 2.172982 3.471552 3.983791 3.394780 2.171118 13 H 2.118077 1.126169 2.170236 3.258400 3.465906 14 H 3.258130 2.170254 1.126167 2.118093 2.975150 15 C 2.828445 2.945259 3.485520 3.766193 4.181509 16 C 2.170365 2.833940 3.190496 2.921200 2.985277 17 C 2.921113 3.189859 2.833848 2.170343 2.635092 18 C 3.765301 3.483897 2.944862 2.828689 3.781681 19 O 3.706840 3.345622 3.346522 3.707680 4.537066 20 H 2.423550 3.515252 4.056813 3.629670 3.278515 21 H 3.630164 4.056480 3.514977 2.423381 2.644065 22 O 4.834809 4.335883 3.471462 3.369084 4.524244 23 O 3.369163 3.472751 4.338192 4.836006 5.164051 6 7 8 9 10 6 C 0.000000 7 H 2.172248 0.000000 8 H 3.395633 2.489129 0.000000 9 H 3.838292 4.169881 2.291911 0.000000 10 H 3.396817 4.882621 4.169395 2.488963 0.000000 11 H 2.171102 4.310748 4.935252 4.313547 2.516062 12 H 1.099489 2.516148 4.313610 4.935514 4.310773 13 H 2.975461 2.592638 1.800433 2.902276 4.214815 14 H 3.465399 4.214465 2.902558 1.800457 2.592998 15 C 3.781473 2.952411 2.416378 3.327509 4.455764 16 C 2.634928 2.560212 2.889270 3.403620 3.665938 17 C 2.985593 3.665972 3.402296 2.889424 2.560061 18 C 4.181367 4.454767 3.324798 2.416242 2.953095 19 O 4.536796 4.102518 2.757085 2.759042 4.103788 20 H 2.643438 2.504293 3.660543 4.424605 4.406784 21 H 3.279575 4.407502 4.423491 3.660115 2.503538 22 O 5.163804 5.595420 4.172343 2.692223 3.106579 23 O 4.524061 3.105992 2.693912 4.175865 5.596725 11 12 13 14 15 11 H 0.000000 12 H 2.509282 0.000000 13 H 4.493720 3.810176 0.000000 14 H 3.809946 4.493048 2.261181 0.000000 15 C 5.088855 4.491641 3.967826 4.572260 0.000000 16 C 3.769286 3.266674 3.887557 4.278244 1.488175 17 C 3.266794 3.769908 4.277793 3.887526 2.330081 18 C 4.492089 5.088988 4.570642 3.967783 2.279645 19 O 5.410093 5.409795 4.388150 4.389325 1.409645 20 H 3.891666 2.896503 4.438390 5.078351 2.248226 21 H 2.897123 3.893266 5.078365 4.438167 3.345918 22 O 5.118385 6.109862 5.338259 4.297929 3.406732 23 O 6.109704 5.117691 4.298750 5.340670 1.220536 16 17 18 19 20 16 C 0.000000 17 C 1.410089 0.000000 18 C 2.330041 1.488185 0.000000 19 O 2.360323 2.360350 1.409634 0.000000 20 H 1.092585 2.234362 3.346054 3.342208 0.000000 21 H 2.234366 1.092579 2.248204 3.342079 2.693906 22 O 3.538880 2.503279 1.220538 2.233961 4.533244 23 O 2.503281 3.538915 3.406730 2.233976 2.931701 21 22 23 21 H 0.000000 22 O 2.931740 0.000000 23 O 4.533048 4.437580 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 -1.369717 1.355887 0.135245 2 6 0 -0.965196 0.760180 1.439435 3 6 0 -0.966488 -0.761904 1.438440 4 6 0 -1.371407 -1.355087 0.133245 5 6 0 -2.306934 -0.696800 -0.664076 6 6 0 -2.306166 0.699951 -0.662959 7 1 0 -1.210235 2.441700 0.032675 8 1 0 0.045954 1.144014 1.745498 9 1 0 0.043878 -1.147895 1.744373 10 1 0 -1.213166 -2.440918 0.028892 11 1 0 -2.915507 -1.252137 -1.392165 12 1 0 -2.914293 1.257144 -1.390004 13 1 0 -1.691731 1.129823 2.216459 14 1 0 -1.694001 -1.131355 2.214638 15 6 0 1.425590 1.139501 -0.238304 16 6 0 0.292321 0.705357 -1.099632 17 6 0 0.291825 -0.704732 -1.100079 18 6 0 1.424488 -1.140144 -0.238576 19 8 0 2.077176 -0.000705 0.274011 20 1 0 -0.065861 1.347641 -1.907666 21 1 0 -0.066357 -1.346265 -1.908701 22 8 0 1.884738 -2.219375 0.097791 23 8 0 1.887014 2.218204 0.098144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200643 0.8808979 0.6754429 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 470.5628176259 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\sl2010\Desktop\Module 3\DielsAlder\OPT_FREQ_EXO_AM1_SL2010.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) = -0.504198275097E-01 A.U. after 2 cycles Convg = 0.9413D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes 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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.48D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.53D-09 Max=1.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.57D-09 Max=1.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151522 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151516 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.080691 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148987 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148951 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 0.861881 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892492 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861891 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859926 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859921 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 0.897097 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677293 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205188 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205198 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677297 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 6.264542 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829382 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829379 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263270 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263253 Mulliken atomic charges: 1 1 C -0.080715 2 C -0.151522 3 C -0.151516 4 C -0.080691 5 C -0.148987 6 C -0.148951 7 H 0.138119 8 H 0.107494 9 H 0.107508 10 H 0.138109 11 H 0.140074 12 H 0.140079 13 H 0.102903 14 H 0.102899 15 C 0.322707 16 C -0.205188 17 C -0.205198 18 C 0.322703 19 O -0.264542 20 H 0.170618 21 H 0.170621 22 O -0.263270 23 O -0.263253 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057405 2 C 0.058875 3 C 0.058891 4 C 0.057418 5 C -0.008914 6 C -0.008872 15 C 0.322707 16 C -0.034570 17 C -0.034577 18 C 0.322703 19 O -0.264542 22 O -0.263270 23 O -0.263253 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.119410 2 C -0.063211 3 C -0.063175 4 C -0.119346 5 C -0.157157 6 C -0.157048 7 H 0.098362 8 H 0.057108 9 H 0.057129 10 H 0.098360 11 H 0.140647 12 H 0.140652 13 H 0.058148 14 H 0.058141 15 C 1.155065 16 C -0.136123 17 C -0.136088 18 C 1.154925 19 O -0.819597 20 H 0.094460 21 H 0.094450 22 O -0.718124 23 O -0.718189 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021047 2 C 0.052045 3 C 0.052095 4 C -0.020986 5 C -0.016510 6 C -0.016396 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 1.155065 16 C -0.041664 17 C -0.041637 18 C 1.154925 19 O -0.819597 20 H 0.000000 21 H 0.000000 22 O -0.718124 23 O -0.718189 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0022 Z= -1.7787 Tot= 5.5639 N-N= 4.705628176259D+02 E-N=-8.432770168801D+02 KE=-4.715054076827D+01 Exact polarizability: 112.805 0.010 122.735 7.069 0.012 70.267 Approx polarizability: 87.610 0.016 117.864 8.106 0.017 51.678 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 --- -812.2115 -1.6999 -1.4798 -0.0047 0.1480 0.9388 Low frequencies --- 1.7339 60.8600 123.8718 ****** 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 -- -812.2115 60.8600 123.8718 Red. masses -- 7.0441 4.4894 7.1645 Frc consts -- 2.7379 0.0098 0.0648 IR Inten -- 96.8402 0.5532 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 2 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 3 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 4 6 0.32 0.07 -0.16 0.10 0.04 0.12 -0.15 0.06 0.03 5 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 6 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 7 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 8 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 9 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 10 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 11 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 12 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 13 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.2155 167.5109 218.9196 Red. masses -- 8.3656 14.3991 4.4330 Frc consts -- 0.0955 0.2381 0.1252 IR Inten -- 4.1505 0.3664 0.2167 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 2 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 4 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 5 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 6 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 7 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 8 1 0.24 0.01 -0.05 0.10 0.00 0.01 0.22 -0.20 -0.16 9 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 10 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 11 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 12 1 0.04 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 13 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7747 257.8289 359.4534 Red. masses -- 3.8325 1.9111 3.0031 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3486 0.1317 2.8113 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 2 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 3 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 4 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 5 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 6 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 7 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 8 1 -0.15 -0.01 0.26 0.27 -0.11 -0.29 -0.20 0.00 0.24 9 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 10 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 11 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 12 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 13 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 14 1 -0.23 -0.01 0.05 -0.40 0.21 -0.14 -0.33 -0.01 -0.12 15 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 18 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 19 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6324 446.5769 500.8199 Red. masses -- 11.0323 7.0441 2.1241 Frc consts -- 0.9919 0.8277 0.3139 IR Inten -- 19.5808 0.0298 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 2 6 -0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 0.02 3 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 4 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 5 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 6 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 7 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 8 1 -0.06 0.01 0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 9 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 10 1 0.12 0.03 -0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 11 1 -0.15 0.00 0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 12 1 -0.15 0.00 0.14 -0.14 0.04 0.18 0.42 -0.06 -0.40 13 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 14 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 0.01 0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 19 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 22 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 0.02 0.01 0.03 23 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9183 581.9289 601.5192 Red. masses -- 6.2300 5.5739 5.5636 Frc consts -- 1.1303 1.1121 1.1861 IR Inten -- 17.4628 0.4700 1.3399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.04 0.31 -0.04 2 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 3 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 4 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 5 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 6 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 7 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 8 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 9 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 10 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 11 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 12 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 13 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 14 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 15 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 16 6 -0.19 -0.14 -0.01 0.05 0.01 -0.02 -0.04 -0.01 0.04 17 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 18 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 19 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 20 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 21 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 22 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.2453 698.0966 734.5305 Red. masses -- 6.7832 12.1764 6.0655 Frc consts -- 1.8168 3.4962 1.9281 IR Inten -- 9.2679 0.8749 4.8168 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 2 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 3 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 5 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 6 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 7 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 8 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 9 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 10 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 11 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 12 1 0.06 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 13 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 14 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 15 6 -0.27 -0.03 0.33 0.05 -0.39 -0.04 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 0.05 0.39 -0.04 0.09 0.06 -0.30 19 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 20 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 21 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 22 8 0.05 0.05 -0.08 -0.13 0.38 -0.07 -0.09 0.11 0.02 23 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 0.09 0.11 -0.02 19 20 21 A A A Frequencies -- 771.5555 802.3571 819.7864 Red. masses -- 5.8267 1.1455 1.2140 Frc consts -- 2.0437 0.4345 0.4807 IR Inten -- 7.5800 72.0883 0.3790 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 2 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 3 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 4 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 5 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 6 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 7 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 8 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 9 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 10 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 11 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.04 12 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.04 13 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 14 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 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 0.23 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5947 891.9491 971.0948 Red. masses -- 1.5092 1.1532 1.4855 Frc consts -- 0.6848 0.5405 0.8254 IR Inten -- 1.2854 13.6345 1.0204 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 2 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 3 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 4 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 5 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 6 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 7 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 8 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 9 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 10 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 11 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 12 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 13 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 14 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7697 984.8592 996.8708 Red. masses -- 1.3221 1.4601 2.0536 Frc consts -- 0.7432 0.8344 1.2024 IR Inten -- 0.0541 2.7324 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 2 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 3 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 4 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 5 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 6 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 7 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 8 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 9 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 10 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 11 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11 12 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 13 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 14 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 15 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 21 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.29 -0.11 0.22 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1447 1063.8586 1068.9972 Red. masses -- 1.6383 2.0731 2.1183 Frc consts -- 1.0828 1.3824 1.4262 IR Inten -- 0.0561 1.9137 19.0495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 2 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 3 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 4 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 5 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 6 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 7 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 8 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 9 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 10 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 11 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 12 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 13 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 14 1 0.21 -0.05 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 15 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 17 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 18 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 19 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 20 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 21 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9970 1099.6038 1101.8483 Red. masses -- 1.1724 5.1588 1.6994 Frc consts -- 0.8297 3.6751 1.2156 IR Inten -- 3.2213 2.8535 9.3902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 2 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 3 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 4 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 7 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 8 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 9 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 10 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 11 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 12 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 13 1 0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 14 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 16 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 18 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 19 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 20 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 21 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 22 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 23 8 0.01 0.03 0.01 -0.07 -0.13 -0.04 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1160.6200 1167.5019 1182.3602 Red. masses -- 1.1602 1.1564 1.2250 Frc consts -- 0.9208 0.9287 1.0090 IR Inten -- 1.3464 3.2323 0.6741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 2 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 3 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 4 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 5 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 6 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 7 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 8 1 0.09 -0.35 0.29 0.07 -0.41 0.08 -0.02 0.08 0.01 9 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 10 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.06 0.38 11 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 12 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 13 1 -0.09 0.38 -0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 14 1 -0.09 -0.39 -0.29 0.02 0.51 0.17 0.05 0.10 0.12 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 20 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 21 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6873 1203.1037 1208.2501 Red. masses -- 1.4795 1.5012 2.0234 Frc consts -- 1.2525 1.2803 1.7403 IR Inten -- 92.3513 0.8585 162.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 2 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 3 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 4 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 5 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 6 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 7 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 8 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 9 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 10 1 -0.31 0.01 -0.47 -0.11 0.10 -0.21 0.25 -0.02 0.42 11 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 12 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 13 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 14 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 15 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 17 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 18 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 20 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 21 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7579 1304.0138 1335.8908 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2003 0.0539 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 2 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 3 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 4 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 5 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 6 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 7 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 8 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 9 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 10 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 11 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 12 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 13 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 14 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5353 1401.5381 1409.4206 Red. masses -- 8.1486 1.1166 3.5021 Frc consts -- 9.2965 1.2923 4.0988 IR Inten -- 220.3879 5.3843 1.5314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 2 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 3 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 4 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 5 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 6 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 7 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 8 1 -0.06 0.04 0.13 -0.23 0.24 0.40 0.05 -0.27 0.27 9 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 10 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 11 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 12 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 13 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 14 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.19 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 21 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1943 1442.4036 1470.7890 Red. masses -- 1.1212 2.2877 6.0538 Frc consts -- 1.3230 2.8043 7.7158 IR Inten -- 3.2367 2.8755 95.6846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 2 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 3 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 4 6 0.00 0.01 0.00 -0.02 -0.07 -0.08 0.02 -0.06 0.18 5 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 6 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 7 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 8 1 -0.23 0.23 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 9 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 10 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 11 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 12 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 13 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 14 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 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 -- 1544.1450 1665.7332 1691.7566 Red. masses -- 4.5789 9.5869 8.3908 Frc consts -- 6.4326 15.6726 14.1491 IR Inten -- 1.9010 14.3239 17.1327 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 -0.22 0.11 0.12 0.17 0.26 0.13 0.31 2 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 -0.03 0.01 -0.08 3 6 0.03 0.03 0.08 0.00 0.02 -0.03 0.03 0.01 0.08 4 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 -0.26 0.13 -0.31 5 6 0.09 0.23 0.08 -0.14 0.44 -0.12 0.25 -0.19 0.23 6 6 0.09 -0.24 0.08 -0.14 -0.44 -0.12 -0.25 -0.19 -0.23 7 1 0.25 -0.05 0.29 0.10 0.10 0.08 -0.04 0.15 -0.13 8 1 0.03 -0.12 0.13 0.01 0.08 -0.11 0.01 0.05 -0.15 9 1 0.03 0.12 0.13 0.01 -0.08 -0.11 -0.01 0.05 0.15 10 1 0.25 0.05 0.29 0.10 -0.10 0.08 0.04 0.15 0.13 11 1 0.26 -0.15 0.23 0.08 0.02 0.00 -0.02 0.31 0.03 12 1 0.26 0.15 0.23 0.08 -0.02 0.00 0.02 0.31 -0.03 13 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 -0.03 0.01 -0.04 14 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 0.03 0.01 0.04 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.01 -0.33 -0.03 0.01 0.00 -0.01 17 6 0.01 -0.07 0.00 0.01 0.33 -0.03 -0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 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 -0.07 0.02 -0.01 0.09 -0.05 0.18 0.01 0.00 0.00 21 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6438 2176.0201 2980.7122 Red. masses -- 13.1565 12.8709 1.0869 Frc consts -- 34.1405 35.9075 5.6898 IR Inten -- 632.3512 202.3479 0.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 9 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 10 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 14 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 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 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 -0.13 0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3872 3071.9218 3073.1592 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8261 5.8519 IR Inten -- 17.1009 11.7141 4.7078 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 -0.06 0.00 0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 3 6 -0.06 0.00 0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.38 0.16 0.14 0.50 0.18 0.14 0.49 0.17 0.13 9 1 0.38 -0.16 0.14 0.50 -0.18 0.13 -0.49 0.18 -0.13 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.34 -0.19 -0.39 -0.30 0.13 0.30 -0.30 0.14 0.30 14 1 0.34 0.19 -0.39 -0.30 -0.13 0.29 0.31 0.14 -0.31 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 -- 3165.2112 3166.3790 3186.6518 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4457 IR Inten -- 57.6734 4.6904 32.5372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 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 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 6 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 7 1 0.10 0.67 -0.07 0.11 0.69 -0.07 0.02 0.11 -0.01 8 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 0.70 0.07 0.10 -0.67 -0.07 -0.02 0.11 0.01 11 1 -0.06 -0.06 -0.07 0.08 0.07 0.10 0.39 0.35 0.46 12 1 0.06 -0.06 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 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 -- 3196.8539 3224.4827 3230.5801 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2373 46.3242 82.8254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 11 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 12 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 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 0.24 -0.42 0.52 0.23 -0.41 0.52 21 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 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 -- 1479.218162048.751942671.93733 X 1.00000 0.00001 0.00255 Y -0.00001 1.00000 -0.00002 Z -0.00255 0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22006 0.88090 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.4 (Joules/Mol) 116.27807 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 241.01 314.98 (Kelvin) 337.79 370.96 517.17 562.03 642.52 720.57 798.40 837.26 865.45 970.09 1004.40 1056.82 1110.09 1154.41 1179.49 1262.66 1283.31 1397.19 1405.35 1416.99 1434.27 1523.87 1530.65 1538.05 1576.89 1582.08 1585.31 1669.87 1679.77 1701.15 1724.64 1731.00 1738.40 1788.05 1876.18 1922.05 2002.11 2016.50 2027.84 2036.15 2075.29 2116.13 2221.68 2396.62 2434.06 3019.48 3130.80 4288.57 4321.20 4419.80 4421.59 4554.03 4555.71 4584.88 4599.55 4639.31 4648.08 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165001D-68 -68.782514 -158.377592 Total V=0 0.281709D+17 16.449801 37.877067 Vib (Bot) 0.173440D-82 -82.760851 -190.563901 Vib (Bot) 1 0.339274D+01 0.530550 1.221637 Vib (Bot) 2 0.164825D+01 0.217023 0.499713 Vib (Bot) 3 0.146089D+01 0.164618 0.379047 Vib (Bot) 4 0.120403D+01 0.080638 0.185676 Vib (Bot) 5 0.903954D+00 -0.043854 -0.100977 Vib (Bot) 6 0.837158D+00 -0.077193 -0.177743 Vib (Bot) 7 0.754137D+00 -0.122549 -0.282181 Vib (Bot) 8 0.510100D+00 -0.292344 -0.673148 Vib (Bot) 9 0.459383D+00 -0.337825 -0.777871 Vib (Bot) 10 0.385069D+00 -0.414462 -0.954333 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114957 Vib (Bot) 12 0.281466D+00 -0.550574 -1.267743 Vib (Bot) 13 0.261351D+00 -0.582776 -1.341891 Vib (Bot) 14 0.247850D+00 -0.605811 -1.394932 Vib (V=0) 0.296118D+03 2.471465 5.690759 Vib (V=0) 1 0.392938D+01 0.594324 1.368482 Vib (V=0) 2 0.222242D+01 0.346826 0.798596 Vib (V=0) 3 0.204409D+01 0.310499 0.714951 Vib (V=0) 4 0.180372D+01 0.256170 0.589853 Vib (V=0) 5 0.153302D+01 0.185548 0.427240 Vib (V=0) 6 0.147511D+01 0.168823 0.388730 Vib (V=0) 7 0.140483D+01 0.147625 0.339919 Vib (V=0) 8 0.121428D+01 0.084320 0.194155 Vib (V=0) 9 0.117899D+01 0.071512 0.164661 Vib (V=0) 10 0.113109D+01 0.053498 0.123184 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101864D+07 6.008020 13.833978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003443 -0.000004868 0.000002922 2 6 -0.000000787 0.000001383 0.000008209 3 6 0.000004849 0.000006954 -0.000000380 4 6 0.000006118 -0.000013851 -0.000006196 5 6 -0.000009442 0.000000763 -0.000013140 6 6 0.000004330 0.000005561 0.000001480 7 1 0.000000231 0.000002313 -0.000005633 8 1 -0.000001342 0.000000219 -0.000007590 9 1 -0.000002295 0.000002848 0.000001707 10 1 -0.000001621 0.000000398 0.000004734 11 1 -0.000004575 -0.000003508 0.000004733 12 1 0.000002514 0.000002617 0.000002824 13 1 -0.000000130 -0.000000782 0.000000071 14 1 0.000001170 0.000000185 -0.000000860 15 6 0.000002736 -0.000004492 0.000016639 16 6 -0.000007045 0.000039306 -0.000009500 17 6 -0.000010079 -0.000027934 0.000007036 18 6 0.000019705 -0.000004584 -0.000006682 19 8 -0.000000017 0.000004154 0.000000424 20 1 0.000006469 -0.000002220 0.000000013 21 1 -0.000004282 -0.000000073 -0.000000359 22 8 0.000000432 0.000002726 0.000000198 23 8 -0.000003496 -0.000007113 -0.000000650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039306 RMS 0.000008088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020424 RMS 0.000002479 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 --- -0.03664 0.00072 0.00215 0.00459 0.00479 Eigenvalues --- 0.00615 0.00807 0.00829 0.00835 0.00927 Eigenvalues --- 0.01009 0.01220 0.01307 0.01403 0.01593 Eigenvalues --- 0.01600 0.01705 0.01932 0.01932 0.02088 Eigenvalues --- 0.02344 0.02684 0.02886 0.03139 0.03232 Eigenvalues --- 0.03383 0.03578 0.03970 0.04060 0.05272 Eigenvalues --- 0.05496 0.05908 0.05933 0.06353 0.07891 Eigenvalues --- 0.09310 0.10107 0.10679 0.11247 0.15768 Eigenvalues --- 0.23704 0.24757 0.25254 0.26429 0.27600 Eigenvalues --- 0.27923 0.29920 0.30102 0.30717 0.31582 Eigenvalues --- 0.33570 0.33976 0.34314 0.35926 0.36234 Eigenvalues --- 0.36590 0.36952 0.43368 0.45275 0.52355 Eigenvalues --- 0.64311 1.17144 1.17928 Eigenvectors required to have negative eigenvalues: R14 R4 R21 R24 R5 1 -0.36932 -0.36929 -0.21941 -0.21939 -0.18052 R15 R20 R18 D124 D128 1 -0.18049 -0.13796 -0.13795 0.12568 -0.12561 Angle between quadratic step and forces= 78.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036386 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81526 0.00000 0.00000 -0.00001 -0.00001 2.81524 R2 2.63501 0.00000 0.00000 -0.00002 -0.00002 2.63499 R3 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R4 4.10139 0.00000 0.00000 0.00006 0.00006 4.10145 R5 4.57985 0.00000 0.00000 -0.00016 -0.00016 4.57969 R6 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87632 R7 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R8 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R9 2.81522 0.00001 0.00000 0.00002 0.00002 2.81524 R10 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R13 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08295 R14 4.10135 0.00000 0.00000 0.00010 0.00010 4.10145 R15 4.57953 0.00000 0.00000 0.00016 0.00016 4.57969 R16 2.63948 0.00001 0.00000 0.00002 0.00002 2.63950 R17 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R18 4.97960 0.00000 0.00000 -0.00001 -0.00001 4.97959 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 4.97929 0.00000 0.00000 0.00029 0.00029 4.97959 R21 4.83810 0.00000 0.00000 -0.00005 -0.00005 4.83805 R22 4.56629 0.00000 0.00000 -0.00026 -0.00026 4.56603 R23 4.56604 0.00000 0.00000 0.00000 0.00000 4.56603 R24 4.83782 0.00000 0.00000 0.00023 0.00023 4.83805 R25 2.81224 0.00000 0.00000 0.00003 0.00003 2.81227 R26 2.66384 0.00000 0.00000 -0.00002 -0.00002 2.66382 R27 2.30648 -0.00001 0.00000 0.00000 0.00000 2.30648 R28 2.66468 0.00002 0.00000 0.00004 0.00004 2.66472 R29 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R30 2.81226 0.00001 0.00000 0.00001 0.00001 2.81227 R31 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R32 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R33 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30648 A1 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A2 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A3 1.74194 0.00000 0.00000 -0.00010 -0.00010 1.74184 A4 2.20247 0.00000 0.00000 -0.00014 -0.00014 2.20233 A5 2.10284 0.00000 0.00000 -0.00003 -0.00003 2.10281 A6 1.44766 0.00000 0.00000 0.00034 0.00034 1.44800 A7 1.41726 0.00000 0.00000 -0.00028 -0.00028 1.41699 A8 1.98129 0.00000 0.00000 -0.00004 -0.00004 1.98125 A9 1.92420 0.00000 0.00000 -0.00004 -0.00004 1.92416 A10 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A11 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A12 1.90512 0.00000 0.00000 0.00001 0.00001 1.90514 A13 1.85500 0.00000 0.00000 0.00003 0.00003 1.85503 A14 1.98120 0.00000 0.00000 0.00005 0.00005 1.98125 A15 1.92033 0.00000 0.00000 -0.00002 -0.00002 1.92031 A16 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A17 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A18 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A19 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A20 2.08904 0.00000 0.00000 0.00003 0.00003 2.08907 A21 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A22 1.74188 0.00000 0.00000 -0.00005 -0.00005 1.74184 A23 2.20234 0.00000 0.00000 -0.00002 -0.00002 2.20233 A24 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A25 1.44827 0.00000 0.00000 -0.00027 -0.00027 1.44800 A26 1.41669 0.00000 0.00000 0.00030 0.00030 1.41699 A27 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06152 A28 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A29 2.10125 0.00000 0.00000 0.00004 0.00004 2.10129 A30 1.57340 0.00000 0.00000 -0.00007 -0.00007 1.57333 A31 2.02060 0.00000 0.00000 0.00010 0.00010 2.02070 A32 2.06149 0.00000 0.00000 0.00003 0.00003 2.06152 A33 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A34 2.10127 0.00000 0.00000 0.00002 0.00002 2.10129 A35 1.57326 0.00000 0.00000 0.00007 0.00007 1.57333 A36 2.02064 0.00000 0.00000 0.00006 0.00006 2.02070 A37 1.86443 0.00000 0.00000 -0.00005 -0.00005 1.86438 A38 1.86413 0.00000 0.00000 0.00025 0.00025 1.86438 A39 1.61173 0.00000 0.00000 0.00005 0.00005 1.61178 A40 1.53784 0.00000 0.00000 0.00088 0.00088 1.53872 A41 1.55869 0.00000 0.00000 -0.00069 -0.00069 1.55799 A42 1.90327 0.00000 0.00000 0.00003 0.00003 1.90330 A43 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A44 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A45 1.73798 0.00000 0.00000 0.00018 0.00018 1.73816 A46 1.87512 0.00000 0.00000 0.00005 0.00005 1.87516 A47 0.86232 0.00000 0.00000 -0.00004 -0.00004 0.86229 A48 2.28586 0.00000 0.00000 0.00007 0.00007 2.28593 A49 1.56845 0.00000 0.00000 -0.00019 -0.00019 1.56826 A50 1.36992 0.00000 0.00000 0.00020 0.00020 1.37012 A51 1.56389 0.00000 0.00000 0.00038 0.00038 1.56427 A52 2.31602 0.00000 0.00000 0.00006 0.00006 2.31608 A53 1.30363 0.00000 0.00000 -0.00031 -0.00031 1.30332 A54 1.86730 0.00000 0.00000 -0.00004 -0.00004 1.86726 A55 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A56 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A57 1.87522 0.00000 0.00000 -0.00006 -0.00006 1.87516 A58 1.73821 0.00000 0.00000 -0.00005 -0.00005 1.73816 A59 0.86230 0.00000 0.00000 -0.00001 -0.00001 0.86229 A60 1.56808 0.00000 0.00000 0.00018 0.00018 1.56826 A61 2.28591 0.00000 0.00000 0.00002 0.00001 2.28593 A62 1.37037 0.00000 0.00000 -0.00025 -0.00025 1.37012 A63 2.31617 0.00000 0.00000 -0.00009 -0.00009 2.31608 A64 1.56452 0.00000 0.00000 -0.00025 -0.00025 1.56427 A65 1.30306 0.00000 0.00000 0.00026 0.00026 1.30331 A66 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A67 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A68 2.10153 0.00000 0.00000 0.00003 0.00003 2.10155 A69 1.61195 0.00000 0.00000 -0.00017 -0.00017 1.61178 A70 1.53953 0.00000 0.00000 -0.00080 -0.00080 1.53872 A71 1.55725 0.00000 0.00000 0.00074 0.00074 1.55799 A72 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A73 2.35357 0.00000 0.00000 0.00001 0.00001 2.35357 A74 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A75 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 0.57356 0.00000 0.00000 0.00029 0.00029 0.57385 D2 2.73705 0.00000 0.00000 0.00025 0.00025 2.73730 D3 -1.53302 0.00000 0.00000 0.00028 0.00028 -1.53274 D4 -2.95701 0.00000 0.00000 0.00032 0.00032 -2.95669 D5 -0.79352 0.00000 0.00000 0.00028 0.00028 -0.79324 D6 1.21959 0.00000 0.00000 0.00031 0.00031 1.21990 D7 -1.15201 0.00000 0.00000 0.00021 0.00021 -1.15180 D8 1.01147 0.00000 0.00000 0.00017 0.00017 1.01165 D9 3.02459 0.00000 0.00000 0.00020 0.00020 3.02479 D10 -1.24172 0.00000 0.00000 -0.00009 -0.00009 -1.24182 D11 0.92176 0.00000 0.00000 -0.00013 -0.00013 0.92163 D12 2.93488 0.00000 0.00000 -0.00011 -0.00011 2.93477 D13 -0.59975 0.00000 0.00000 0.00007 0.00007 -0.59968 D14 2.71106 0.00000 0.00000 -0.00001 -0.00001 2.71104 D15 2.94903 0.00000 0.00000 0.00001 0.00001 2.94904 D16 -0.02335 0.00000 0.00000 -0.00007 -0.00007 -0.02342 D17 1.63264 0.00000 0.00000 0.00011 0.00011 1.63276 D18 -1.33974 0.00000 0.00000 0.00004 0.00004 -1.33971 D19 -0.87188 0.00000 0.00000 0.00055 0.00055 -0.87134 D20 1.07103 0.00000 0.00000 0.00059 0.00059 1.07162 D21 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D22 2.16598 0.00000 0.00000 -0.00044 -0.00044 2.16554 D23 -2.08790 0.00000 0.00000 -0.00048 -0.00048 -2.08838 D24 -2.16513 0.00000 0.00000 -0.00041 -0.00041 -2.16554 D25 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D26 2.02968 0.00000 0.00000 -0.00041 -0.00041 2.02927 D27 2.08884 0.00000 0.00000 -0.00046 -0.00046 2.08838 D28 -2.02884 0.00000 0.00000 -0.00042 -0.00042 -2.02927 D29 0.00046 0.00000 0.00000 -0.00046 -0.00046 0.00000 D30 -0.74012 0.00000 0.00000 -0.00061 -0.00061 -0.74073 D31 1.45822 0.00000 0.00000 -0.00067 -0.00067 1.45755 D32 -2.76453 0.00000 0.00000 -0.00063 -0.00063 -2.76516 D33 -0.57423 0.00000 0.00000 0.00038 0.00038 -0.57385 D34 2.95633 0.00000 0.00000 0.00036 0.00036 2.95669 D35 1.15150 0.00000 0.00000 0.00030 0.00030 1.15180 D36 1.24182 0.00000 0.00000 -0.00001 -0.00001 1.24182 D37 -2.73766 0.00000 0.00000 0.00036 0.00036 -2.73730 D38 0.79289 0.00000 0.00000 0.00035 0.00035 0.79324 D39 -1.01193 0.00000 0.00000 0.00029 0.00029 -1.01165 D40 -0.92161 0.00000 0.00000 -0.00002 -0.00002 -0.92163 D41 1.53236 0.00000 0.00000 0.00039 0.00039 1.53274 D42 -1.22027 0.00000 0.00000 0.00037 0.00037 -1.21991 D43 -3.02510 0.00000 0.00000 0.00031 0.00031 -3.02479 D44 -2.93477 0.00000 0.00000 0.00000 0.00000 -2.93477 D45 -1.45695 0.00000 0.00000 -0.00060 -0.00060 -1.45755 D46 0.74127 0.00000 0.00000 -0.00054 -0.00054 0.74073 D47 2.76573 0.00000 0.00000 -0.00057 -0.00057 2.76516 D48 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D49 -2.71112 0.00000 0.00000 0.00008 0.00008 -2.71104 D50 -2.94902 0.00000 0.00000 -0.00002 -0.00002 -2.94904 D51 0.02333 0.00000 0.00000 0.00009 0.00009 0.02342 D52 -1.63291 0.00000 0.00000 0.00015 0.00015 -1.63276 D53 1.33945 0.00000 0.00000 0.00026 0.00026 1.33971 D54 -1.07216 0.00000 0.00000 0.00054 0.00054 -1.07162 D55 0.87082 0.00000 0.00000 0.00052 0.00052 0.87133 D56 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D57 2.97325 0.00000 0.00000 -0.00014 -0.00014 2.97312 D58 0.87244 0.00000 0.00000 -0.00026 -0.00026 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SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 01 14:01:47 2012.