Entering Link 1 = C:\G09W\l1.exe PID= 6004. 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 07-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 2\exo\exo opt final.chk -------------------------------------------- # opt=(calcfc,ts) freq am1 geom=connectivity -------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 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=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- exo opt final ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.125 2.05556 0. C -0.12742 2.71548 0.77379 C 0.22578 2.12854 2.09985 C 0.22405 0.60545 2.09917 C -0.13091 0.02069 0.77269 C -1.12663 0.68374 -0.00063 H -1.78488 2.63789 -0.65799 H 0.00142 3.80563 0.6766 H 1.23027 2.50993 2.43037 H 1.2278 0.2213 2.42886 H -0.00357 -1.06943 0.67367 H -1.78788 0.10363 -0.65923 H -0.52448 0.23341 2.85232 H -0.52216 2.50159 2.85311 C 2.65077 0.22622 0.42721 O 3.30984 1.36667 0.92559 C 2.65206 2.5081 0.4279 C 1.49372 2.08928 -0.40511 C 1.49323 0.64678 -0.40585 H 1.2192 2.68874 -1.27875 H 1.21785 0.04807 -1.27966 O 3.12234 3.58334 0.76561 O 3.11969 -0.84973 0.76462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4246 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3718 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.6501 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4925 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.102 calculate D2E/DX2 analytically ! ! R7 R(2,18) 2.1 calculate D2E/DX2 analytically ! ! R8 R(2,20) 2.455 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5231 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.1241 calculate D2E/DX2 analytically ! ! R11 R(3,14) 1.1252 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.4925 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.1242 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.1251 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.4245 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.102 calculate D2E/DX2 analytically ! ! R17 R(5,19) 2.1021 calculate D2E/DX2 analytically ! ! R18 R(5,21) 2.456 calculate D2E/DX2 analytically ! ! R19 R(6,12) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(6,19) 2.6513 calculate D2E/DX2 analytically ! ! R21 R(8,18) 2.5185 calculate D2E/DX2 analytically ! ! R22 R(9,17) 2.4559 calculate D2E/DX2 analytically ! ! R23 R(10,15) 2.4559 calculate D2E/DX2 analytically ! ! R24 R(11,19) 2.5201 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4083 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.4869 calculate D2E/DX2 analytically ! ! R27 R(15,23) 1.2212 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.4083 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.487 calculate D2E/DX2 analytically ! ! R30 R(17,22) 1.2212 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.4425 calculate D2E/DX2 analytically ! ! R32 R(18,20) 1.0945 calculate D2E/DX2 analytically ! ! R33 R(19,21) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6664 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0182 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.9345 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 90.7924 calculate D2E/DX2 analytically ! ! A5 A(7,1,18) 119.678 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 117.7833 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 119.4858 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 85.6952 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 116.0848 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 101.4679 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 127.4971 calculate D2E/DX2 analytically ! ! A12 A(8,2,20) 82.6986 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.1152 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.832 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 107.8851 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.9023 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 109.335 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 106.5387 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.1082 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 109.9118 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.3366 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 109.8233 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 107.8875 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 106.5414 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 117.7996 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 116.1014 calculate D2E/DX2 analytically ! ! A27 A(4,5,19) 101.4106 calculate D2E/DX2 analytically ! ! A28 A(4,5,21) 127.4247 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 119.5017 calculate D2E/DX2 analytically ! ! A30 A(6,5,21) 85.7004 calculate D2E/DX2 analytically ! ! A31 A(11,5,21) 82.6738 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 117.6708 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 121.931 calculate D2E/DX2 analytically ! ! A34 A(1,6,19) 90.7356 calculate D2E/DX2 analytically ! ! A35 A(5,6,12) 120.0183 calculate D2E/DX2 analytically ! ! A36 A(12,6,19) 119.7134 calculate D2E/DX2 analytically ! ! A37 A(3,9,17) 106.1001 calculate D2E/DX2 analytically ! ! A38 A(4,10,15) 106.1186 calculate D2E/DX2 analytically ! ! A39 A(10,15,16) 89.1035 calculate D2E/DX2 analytically ! ! A40 A(10,15,19) 90.3521 calculate D2E/DX2 analytically ! ! A41 A(10,15,23) 89.7439 calculate D2E/DX2 analytically ! ! A42 A(16,15,19) 109.485 calculate D2E/DX2 analytically ! ! A43 A(16,15,23) 115.8478 calculate D2E/DX2 analytically ! ! A44 A(19,15,23) 134.6627 calculate D2E/DX2 analytically ! ! A45 A(15,16,17) 108.2215 calculate D2E/DX2 analytically ! ! A46 A(9,17,16) 89.0174 calculate D2E/DX2 analytically ! ! A47 A(9,17,18) 90.3439 calculate D2E/DX2 analytically ! ! A48 A(9,17,22) 89.8168 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 109.4843 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 115.8511 calculate D2E/DX2 analytically ! ! A51 A(18,17,22) 134.66 calculate D2E/DX2 analytically ! ! A52 A(1,18,8) 50.0213 calculate D2E/DX2 analytically ! ! A53 A(1,18,17) 133.4505 calculate D2E/DX2 analytically ! ! A54 A(1,18,19) 89.2563 calculate D2E/DX2 analytically ! ! A55 A(1,18,20) 83.174 calculate D2E/DX2 analytically ! ! A56 A(2,18,17) 101.7058 calculate D2E/DX2 analytically ! ! A57 A(2,18,19) 107.3507 calculate D2E/DX2 analytically ! ! A58 A(8,18,17) 91.6631 calculate D2E/DX2 analytically ! ! A59 A(8,18,19) 132.9623 calculate D2E/DX2 analytically ! ! A60 A(8,18,20) 79.6864 calculate D2E/DX2 analytically ! ! A61 A(17,18,19) 106.3922 calculate D2E/DX2 analytically ! ! A62 A(17,18,20) 119.2271 calculate D2E/DX2 analytically ! ! A63 A(19,18,20) 123.1752 calculate D2E/DX2 analytically ! ! A64 A(5,19,15) 101.7204 calculate D2E/DX2 analytically ! ! A65 A(5,19,18) 107.3261 calculate D2E/DX2 analytically ! ! A66 A(6,19,11) 49.9934 calculate D2E/DX2 analytically ! ! A67 A(6,19,15) 133.4401 calculate D2E/DX2 analytically ! ! A68 A(6,19,18) 89.2157 calculate D2E/DX2 analytically ! ! A69 A(6,19,21) 83.1668 calculate D2E/DX2 analytically ! ! A70 A(11,19,15) 91.7057 calculate D2E/DX2 analytically ! ! A71 A(11,19,18) 132.9196 calculate D2E/DX2 analytically ! ! A72 A(11,19,21) 79.6318 calculate D2E/DX2 analytically ! ! A73 A(15,19,18) 106.3974 calculate D2E/DX2 analytically ! ! A74 A(15,19,21) 119.2411 calculate D2E/DX2 analytically ! ! A75 A(18,19,21) 123.198 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -38.9944 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.679 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) 91.572 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 147.9531 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -2.3735 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,20) -81.4805 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0133 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -172.9074 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,19) -46.6023 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 172.9242 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) 0.0036 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,19) 126.3086 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 46.6179 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,12) -126.3027 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,19) 0.0023 calculate D2E/DX2 analytically ! ! D16 D(6,1,18,8) -154.2068 calculate D2E/DX2 analytically ! ! D17 D(6,1,18,17) -112.1196 calculate D2E/DX2 analytically ! ! D18 D(6,1,18,19) -0.0043 calculate D2E/DX2 analytically ! ! D19 D(6,1,18,20) 123.5486 calculate D2E/DX2 analytically ! ! D20 D(7,1,18,8) 77.7138 calculate D2E/DX2 analytically ! ! D21 D(7,1,18,17) 119.801 calculate D2E/DX2 analytically ! ! D22 D(7,1,18,19) -128.0837 calculate D2E/DX2 analytically ! ! D23 D(7,1,18,20) -4.5308 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,4) 37.2993 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,9) 160.4891 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) -83.7663 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -171.3734 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -48.1836 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) 67.561 calculate D2E/DX2 analytically ! ! D30 D(18,2,3,4) -65.3723 calculate D2E/DX2 analytically ! ! D31 D(18,2,3,9) 57.8175 calculate D2E/DX2 analytically ! ! D32 D(18,2,3,14) 173.5621 calculate D2E/DX2 analytically ! ! D33 D(20,2,3,4) -69.9963 calculate D2E/DX2 analytically ! ! D34 D(20,2,3,9) 53.1935 calculate D2E/DX2 analytically ! ! D35 D(20,2,3,14) 168.9381 calculate D2E/DX2 analytically ! ! D36 D(3,2,18,17) -50.4053 calculate D2E/DX2 analytically ! ! D37 D(3,2,18,19) 61.1056 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,5) -0.0185 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,10) 123.1232 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,13) -120.2599 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,5) -123.1694 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,10) -0.0278 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,13) 116.5892 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,5) 120.2232 calculate D2E/DX2 analytically ! ! D45 D(14,3,4,10) -116.6351 calculate D2E/DX2 analytically ! ! D46 D(14,3,4,13) -0.0181 calculate D2E/DX2 analytically ! ! D47 D(2,3,9,17) -41.0855 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,17) 83.9731 calculate D2E/DX2 analytically ! ! D49 D(14,3,9,17) -157.6789 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,6) -37.2689 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) 171.3019 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,19) 65.344 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,21) 69.9928 calculate D2E/DX2 analytically ! ! D54 D(10,4,5,6) -160.4595 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,11) 48.1113 calculate D2E/DX2 analytically ! ! D56 D(10,4,5,19) -57.8466 calculate D2E/DX2 analytically ! ! D57 D(10,4,5,21) -53.1978 calculate D2E/DX2 analytically ! ! D58 D(13,4,5,6) 83.796 calculate D2E/DX2 analytically ! ! D59 D(13,4,5,11) -67.6332 calculate D2E/DX2 analytically ! ! D60 D(13,4,5,19) -173.5912 calculate D2E/DX2 analytically ! ! D61 D(13,4,5,21) -168.9424 calculate D2E/DX2 analytically ! ! D62 D(3,4,10,15) -83.8445 calculate D2E/DX2 analytically ! ! D63 D(5,4,10,15) 41.2057 calculate D2E/DX2 analytically ! ! D64 D(13,4,10,15) 157.799 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,1) 38.9712 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -147.9671 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,1) -170.5966 calculate D2E/DX2 analytically ! ! D68 D(11,5,6,12) 2.4652 calculate D2E/DX2 analytically ! ! D69 D(21,5,6,1) -91.5184 calculate D2E/DX2 analytically ! ! D70 D(21,5,6,12) 81.5434 calculate D2E/DX2 analytically ! ! D71 D(4,5,19,15) 50.3461 calculate D2E/DX2 analytically ! ! D72 D(4,5,19,18) -61.1682 calculate D2E/DX2 analytically ! ! D73 D(1,6,19,11) 154.2332 calculate D2E/DX2 analytically ! ! D74 D(1,6,19,15) 112.0735 calculate D2E/DX2 analytically ! ! D75 D(1,6,19,18) -0.0043 calculate D2E/DX2 analytically ! ! D76 D(1,6,19,21) -123.5872 calculate D2E/DX2 analytically ! ! D77 D(12,6,19,11) -77.7171 calculate D2E/DX2 analytically ! ! D78 D(12,6,19,15) -119.8768 calculate D2E/DX2 analytically ! ! D79 D(12,6,19,18) 128.0454 calculate D2E/DX2 analytically ! ! D80 D(12,6,19,21) 4.4625 calculate D2E/DX2 analytically ! ! D81 D(3,9,17,16) -105.1493 calculate D2E/DX2 analytically ! ! D82 D(3,9,17,18) 4.3321 calculate D2E/DX2 analytically ! ! D83 D(3,9,17,22) 138.9919 calculate D2E/DX2 analytically ! ! D84 D(4,10,15,16) 105.0398 calculate D2E/DX2 analytically ! ! D85 D(4,10,15,19) -4.4422 calculate D2E/DX2 analytically ! ! D86 D(4,10,15,23) -139.1043 calculate D2E/DX2 analytically ! ! D87 D(10,15,16,17) -91.4436 calculate D2E/DX2 analytically ! ! D88 D(19,15,16,17) -1.3873 calculate D2E/DX2 analytically ! ! D89 D(23,15,16,17) 179.2754 calculate D2E/DX2 analytically ! ! D90 D(10,15,19,5) -22.213 calculate D2E/DX2 analytically ! ! D91 D(10,15,19,6) -15.0089 calculate D2E/DX2 analytically ! ! D92 D(10,15,19,11) -45.9627 calculate D2E/DX2 analytically ! ! D93 D(10,15,19,18) 90.0028 calculate D2E/DX2 analytically ! ! D94 D(10,15,19,21) -125.0289 calculate D2E/DX2 analytically ! ! D95 D(16,15,19,5) -111.3866 calculate D2E/DX2 analytically ! ! D96 D(16,15,19,6) -104.1824 calculate D2E/DX2 analytically ! ! D97 D(16,15,19,11) -135.1363 calculate D2E/DX2 analytically ! ! D98 D(16,15,19,18) 0.8292 calculate D2E/DX2 analytically ! ! D99 D(16,15,19,21) 145.7976 calculate D2E/DX2 analytically ! ! D100 D(23,15,19,5) 67.7748 calculate D2E/DX2 analytically ! ! D101 D(23,15,19,6) 74.9789 calculate D2E/DX2 analytically ! ! D102 D(23,15,19,11) 44.0251 calculate D2E/DX2 analytically ! ! D103 D(23,15,19,18) 179.9906 calculate D2E/DX2 analytically ! ! D104 D(23,15,19,21) -35.041 calculate D2E/DX2 analytically ! ! D105 D(15,16,17,9) 91.4228 calculate D2E/DX2 analytically ! ! D106 D(15,16,17,18) 1.4056 calculate D2E/DX2 analytically ! ! D107 D(15,16,17,22) -179.2569 calculate D2E/DX2 analytically ! ! D108 D(9,17,18,1) 15.1154 calculate D2E/DX2 analytically ! ! D109 D(9,17,18,2) 22.2783 calculate D2E/DX2 analytically ! ! D110 D(9,17,18,8) 46.0344 calculate D2E/DX2 analytically ! ! D111 D(9,17,18,19) -89.9568 calculate D2E/DX2 analytically ! ! D112 D(9,17,18,20) 125.1402 calculate D2E/DX2 analytically ! ! D113 D(16,17,18,1) 104.1948 calculate D2E/DX2 analytically ! ! D114 D(16,17,18,2) 111.3577 calculate D2E/DX2 analytically ! ! D115 D(16,17,18,8) 135.1138 calculate D2E/DX2 analytically ! ! D116 D(16,17,18,19) -0.8774 calculate D2E/DX2 analytically ! ! D117 D(16,17,18,20) -145.7804 calculate D2E/DX2 analytically ! ! D118 D(22,17,18,1) -74.967 calculate D2E/DX2 analytically ! ! D119 D(22,17,18,2) -67.804 calculate D2E/DX2 analytically ! ! D120 D(22,17,18,8) -44.048 calculate D2E/DX2 analytically ! ! D121 D(22,17,18,19) 179.9609 calculate D2E/DX2 analytically ! ! D122 D(22,17,18,20) 35.0578 calculate D2E/DX2 analytically ! ! D123 D(1,18,19,5) -27.1828 calculate D2E/DX2 analytically ! ! D124 D(1,18,19,6) 0.0022 calculate D2E/DX2 analytically ! ! D125 D(1,18,19,11) -27.0383 calculate D2E/DX2 analytically ! ! D126 D(1,18,19,15) -135.46 calculate D2E/DX2 analytically ! ! D127 D(1,18,19,21) 81.3082 calculate D2E/DX2 analytically ! ! D128 D(2,18,19,5) 0.0369 calculate D2E/DX2 analytically ! ! D129 D(2,18,19,6) 27.2219 calculate D2E/DX2 analytically ! ! D130 D(2,18,19,11) 0.1815 calculate D2E/DX2 analytically ! ! D131 D(2,18,19,15) -108.2402 calculate D2E/DX2 analytically ! ! D132 D(2,18,19,21) 108.5279 calculate D2E/DX2 analytically ! ! D133 D(8,18,19,5) -0.073 calculate D2E/DX2 analytically ! ! D134 D(8,18,19,6) 27.1121 calculate D2E/DX2 analytically ! ! D135 D(8,18,19,11) 0.0716 calculate D2E/DX2 analytically ! ! D136 D(8,18,19,15) -108.3501 calculate D2E/DX2 analytically ! ! D137 D(8,18,19,21) 108.4181 calculate D2E/DX2 analytically ! ! D138 D(17,18,19,5) 108.3055 calculate D2E/DX2 analytically ! ! D139 D(17,18,19,6) 135.4906 calculate D2E/DX2 analytically ! ! D140 D(17,18,19,11) 108.4501 calculate D2E/DX2 analytically ! ! D141 D(17,18,19,15) 0.0284 calculate D2E/DX2 analytically ! ! D142 D(17,18,19,21) -143.2034 calculate D2E/DX2 analytically ! ! D143 D(20,18,19,5) -108.527 calculate D2E/DX2 analytically ! ! D144 D(20,18,19,6) -81.342 calculate D2E/DX2 analytically ! ! D145 D(20,18,19,11) -108.3825 calculate D2E/DX2 analytically ! ! D146 D(20,18,19,15) 143.1958 calculate D2E/DX2 analytically ! ! D147 D(20,18,19,21) -0.036 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 -1.125000 2.055556 0.000000 2 6 0 -0.127416 2.715481 0.773791 3 6 0 0.225784 2.128543 2.099851 4 6 0 0.224051 0.605450 2.099172 5 6 0 -0.130914 0.020692 0.772690 6 6 0 -1.126628 0.683738 -0.000630 7 1 0 -1.784882 2.637887 -0.657992 8 1 0 0.001419 3.805633 0.676597 9 1 0 1.230271 2.509931 2.430374 10 1 0 1.227799 0.221296 2.428858 11 1 0 -0.003574 -1.069426 0.673670 12 1 0 -1.787881 0.103631 -0.659229 13 1 0 -0.524481 0.233411 2.852319 14 1 0 -0.522159 2.501590 2.853114 15 6 0 2.650765 0.226223 0.427212 16 8 0 3.309844 1.366670 0.925594 17 6 0 2.652059 2.508102 0.427897 18 6 0 1.493717 2.089283 -0.405107 19 6 0 1.493233 0.646778 -0.405850 20 1 0 1.219202 2.688743 -1.278747 21 1 0 1.217853 0.048069 -1.279662 22 8 0 3.122336 3.583338 0.765607 23 8 0 3.119693 -0.849725 0.764622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424580 0.000000 3 C 2.497863 1.492542 0.000000 4 C 2.886047 2.516425 1.523094 0.000000 5 C 2.392891 2.694791 2.516272 1.492480 0.000000 6 C 1.371819 2.392934 2.885914 2.497925 1.424465 7 H 1.098866 2.191624 3.450784 3.970965 3.410597 8 H 2.188464 1.102033 2.211023 3.509196 3.788473 9 H 3.414744 2.151704 1.124143 2.179271 3.285887 10 H 3.847015 3.285850 2.179420 1.124178 2.151566 11 H 3.387763 3.788256 3.509074 2.211126 1.101988 12 H 2.164256 3.410638 3.970848 3.450865 2.191532 13 H 3.437522 3.261688 2.172701 1.125142 2.127205 14 H 2.950021 2.127241 1.125161 2.172695 3.261302 15 C 4.217271 3.746306 3.506719 2.971229 2.810576 16 O 4.582481 3.695550 3.386850 3.388047 3.697817 17 C 3.828063 2.808581 2.970910 3.508343 3.748470 18 C 2.650081 2.099999 2.807848 3.175724 2.881961 19 C 3.000752 2.880553 3.174995 2.808499 2.102093 20 H 2.744340 2.454996 3.565898 4.091549 3.626252 21 H 3.340135 3.625121 4.090682 3.565787 2.456027 22 O 4.578224 3.363648 3.505232 4.364203 4.824534 23 O 5.200262 4.822291 4.362067 3.504754 3.365135 6 7 8 9 10 6 C 0.000000 7 H 2.164283 0.000000 8 H 3.387824 2.517068 0.000000 9 H 3.847042 4.318046 2.502929 0.000000 10 H 3.414614 4.944168 4.173955 2.288637 0.000000 11 H 2.188496 4.323257 4.875062 4.173749 2.502584 12 H 1.098878 2.534258 4.323291 4.944205 4.317922 13 H 2.950372 4.437612 4.215579 2.905122 1.802762 14 H 3.437124 3.733753 2.590731 1.802717 2.905527 15 C 3.828977 5.164180 4.460202 3.353473 2.455900 16 O 4.583293 5.484521 4.117793 2.809988 2.811867 17 C 4.217869 4.569731 2.961643 2.455891 3.355867 18 C 3.000894 3.333786 2.518510 2.878594 3.404621 19 C 2.651272 3.843713 3.657262 3.403624 2.878725 20 H 3.340142 3.067971 2.560041 3.713445 4.453617 21 H 2.745285 4.013732 4.407488 4.452559 3.712577 22 O 5.200817 5.196278 3.130090 2.739263 4.202261 23 O 4.579122 6.184022 5.603904 4.199040 2.737888 11 12 13 14 15 11 H 0.000000 12 H 2.517227 0.000000 13 H 2.591378 3.734165 0.000000 14 H 4.215574 4.437208 2.268180 0.000000 15 C 2.963944 4.571319 3.995420 4.596710 0.000000 16 O 4.120287 5.485775 4.438310 4.437074 1.408328 17 C 4.462230 5.164919 4.598092 3.994669 2.281879 18 C 3.658290 3.843992 4.257723 3.853538 2.345742 19 C 2.520149 3.335404 3.854570 4.257109 1.486855 20 H 4.408055 4.013621 5.112220 4.487721 3.320192 21 H 2.560505 3.069603 4.488134 5.111482 2.235709 22 O 5.606066 6.184557 5.373607 4.337074 3.406921 23 O 3.132305 5.198127 4.337242 5.371796 1.221230 16 17 18 19 20 16 O 0.000000 17 C 1.408279 0.000000 18 C 2.364583 1.486964 0.000000 19 C 2.364543 2.345749 1.442505 0.000000 20 H 3.313273 2.235698 1.094513 2.237557 0.000000 21 H 3.313350 3.320311 2.237745 1.094456 2.640675 22 O 2.230330 1.221205 2.501034 3.556638 2.932849 23 O 2.230353 3.406915 3.556660 2.500979 4.506437 21 22 23 21 H 0.000000 22 O 4.506474 0.000000 23 O 2.932938 4.433064 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 2.338473 -0.687874 -0.664043 2 6 0 1.340889 -1.347799 0.109748 3 6 0 0.987689 -0.760861 1.435808 4 6 0 0.989422 0.762232 1.435129 5 6 0 1.344387 1.346990 0.108647 6 6 0 2.340101 0.683944 -0.664673 7 1 0 2.998355 -1.270205 -1.322035 8 1 0 1.212054 -2.437951 0.012554 9 1 0 -0.016798 -1.142249 1.766331 10 1 0 -0.014326 1.146386 1.764815 11 1 0 1.217047 2.437108 0.009627 12 1 0 3.001354 1.264051 -1.323272 13 1 0 1.737954 1.134271 2.188276 14 1 0 1.735632 -1.133908 2.189071 15 6 0 -1.437292 1.141459 -0.236831 16 8 0 -2.096371 0.001012 0.261551 17 6 0 -1.438586 -1.140420 -0.236146 18 6 0 -0.280244 -0.721601 -1.069150 19 6 0 -0.279760 0.720904 -1.069893 20 1 0 -0.005729 -1.321061 -1.942790 21 1 0 -0.004380 1.319613 -1.943705 22 8 0 -1.908863 -2.215656 0.101564 23 8 0 -1.906220 2.217407 0.100579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2288915 0.8709101 0.6682198 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 469.8843208568 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) = -0.542222328689E-01 A.U. after 15 cycles Convg = 0.8508D-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=1.02D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=3.38D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.46D-04 Max=7.52D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.29D-04 Max=1.48D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.73D-05 Max=4.02D-04 LinEq1: Iter= 5 NonCon= 43 RMS=5.92D-06 Max=1.09D-04 LinEq1: Iter= 6 NonCon= 12 RMS=1.49D-06 Max=1.73D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.00D-07 Max=3.27D-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 -- -1.55121 -1.45598 -1.44141 -1.36515 -1.22272 Alpha occ. eigenvalues -- -1.19330 -1.17529 -0.97105 -0.88598 -0.87595 Alpha occ. eigenvalues -- -0.83139 -0.80292 -0.67660 -0.66304 -0.65347 Alpha occ. eigenvalues -- -0.65206 -0.62956 -0.58831 -0.58314 -0.56645 Alpha occ. eigenvalues -- -0.55449 -0.54364 -0.53856 -0.52703 -0.52639 Alpha occ. eigenvalues -- -0.48218 -0.47228 -0.45416 -0.45338 -0.44628 Alpha occ. eigenvalues -- -0.42938 -0.42303 -0.36716 -0.35085 Alpha virt. eigenvalues -- -0.03353 -0.01636 0.03059 0.05595 0.06481 Alpha virt. eigenvalues -- 0.06998 0.09831 0.11036 0.11503 0.11803 Alpha virt. eigenvalues -- 0.12110 0.12488 0.12851 0.13534 0.14391 Alpha virt. eigenvalues -- 0.14458 0.14832 0.15270 0.15503 0.15559 Alpha virt. eigenvalues -- 0.15860 0.16149 0.17068 0.17891 0.18858 Alpha virt. eigenvalues -- 0.19769 0.22898 0.23280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150223 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.050486 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156071 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156091 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.050120 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150518 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 O 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 C 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 0.857932 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863593 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890638 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890603 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863554 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857928 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 O 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 C 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 0.897758 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897786 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.680490 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.264737 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.680551 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.213916 19 C 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 O 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 C 4.214750 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.837922 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.837841 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.268215 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.268275 Mulliken atomic charges: 1 1 C -0.150223 2 C -0.050486 3 C -0.156071 4 C -0.156091 5 C -0.050120 6 C -0.150518 7 H 0.142068 8 H 0.136407 9 H 0.109362 10 H 0.109397 11 H 0.136446 12 H 0.142072 13 H 0.102242 14 H 0.102214 15 C 0.319510 16 O -0.264737 17 C 0.319449 18 C -0.213916 19 C -0.214750 20 H 0.162078 21 H 0.162159 22 O -0.268215 23 O -0.268275 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008155 2 C 0.085921 3 C 0.055504 4 C 0.055548 5 C 0.086326 6 C -0.008446 15 C 0.319510 16 O -0.264737 17 C 0.319449 18 C -0.051838 19 C -0.052591 22 O -0.268215 23 O -0.268275 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.150223 2 C -0.050486 3 C -0.156071 4 C -0.156091 5 C -0.050120 6 C -0.150518 7 H 0.142068 8 H 0.136407 9 H 0.109362 10 H 0.109397 11 H 0.136446 12 H 0.142072 13 H 0.102242 14 H 0.102214 15 C 0.319510 16 O -0.264737 17 C 0.319449 18 C -0.213916 19 C -0.214750 20 H 0.162078 21 H 0.162159 22 O -0.268215 23 O -0.268275 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.008155 2 C 0.085921 3 C 0.055504 4 C 0.055548 5 C 0.086326 6 C -0.008446 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 0.319510 16 O -0.264737 17 C 0.319449 18 C -0.051838 19 C -0.052591 20 H 0.000000 21 H 0.000000 22 O -0.268215 23 O -0.268275 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6847 Y= -0.0036 Z= -1.6609 Tot= 5.9224 N-N= 4.698843208568D+02 E-N=-8.420483920892D+02 KE=-4.712110793086D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.225 0.010 110.389 -0.752 -0.001 51.561 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 0.000017368 0.000001677 0.000013395 2 6 0.021573988 -0.008360061 -0.015758443 3 6 0.000009410 0.000014763 0.000060854 4 6 0.000018632 -0.000026246 0.000016083 5 6 0.021621596 0.008373158 -0.015730264 6 6 0.000019524 -0.000012151 -0.000000981 7 1 -0.000003600 -0.000005425 0.000006991 8 1 0.000004359 -0.000001771 0.000001608 9 1 0.000001004 0.000006481 -0.000018013 10 1 -0.000016581 0.000011951 -0.000009317 11 1 0.000001928 -0.000000444 0.000000324 12 1 0.000001800 0.000005917 0.000005279 13 1 -0.000009738 0.000002930 -0.000004167 14 1 -0.000004651 -0.000008888 -0.000015444 15 6 -0.000000790 0.000002648 -0.000009390 16 8 0.000000382 -0.000002493 -0.000029558 17 6 0.000006363 -0.000046536 0.000002630 18 6 -0.021610677 0.008345169 0.015728802 19 6 -0.021629844 -0.008342820 0.015734105 20 1 0.000006518 0.000003015 -0.000000715 21 1 -0.000002701 0.000001987 0.000001873 22 8 0.000002164 0.000026161 0.000005697 23 8 -0.000006455 0.000010975 -0.000001349 ------------------------------------------------------------------- Cartesian Forces: Max 0.021629844 RMS 0.006743527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009360841 RMS 0.001433602 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 --- -0.03367 0.00037 0.00129 0.00212 0.00472 Eigenvalues --- 0.00573 0.00752 0.00829 0.00880 0.00974 Eigenvalues --- 0.00985 0.01204 0.01381 0.01504 0.01661 Eigenvalues --- 0.01681 0.01786 0.01918 0.01940 0.02178 Eigenvalues --- 0.02328 0.02739 0.02877 0.03111 0.03249 Eigenvalues --- 0.03414 0.03742 0.03961 0.04002 0.05221 Eigenvalues --- 0.05416 0.05893 0.05952 0.06396 0.07704 Eigenvalues --- 0.09365 0.10122 0.10479 0.11060 0.15400 Eigenvalues --- 0.23104 0.23889 0.25144 0.25955 0.27248 Eigenvalues --- 0.27522 0.29459 0.29931 0.30101 0.31153 Eigenvalues --- 0.32933 0.33725 0.34295 0.36120 0.36176 Eigenvalues --- 0.37165 0.37244 0.39610 0.43384 0.54026 Eigenvalues --- 0.64528 1.17080 1.17841 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R24 R8 1 0.37593 0.37490 0.21527 0.21476 0.19785 R18 R4 R20 D146 D142 1 0.19718 0.14292 0.14262 0.12074 -0.12074 RFO step: Lambda0=1.009807439D-02 Lambda=-3.20409154D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.02149632 RMS(Int)= 0.00103743 Iteration 2 RMS(Cart)= 0.00072819 RMS(Int)= 0.00064464 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00064464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69207 0.00139 0.00000 -0.04149 -0.04116 2.65091 R2 2.59236 -0.00106 0.00000 0.02894 0.02970 2.62206 R3 2.07656 0.00000 0.00000 0.00123 0.00123 2.07779 R4 5.00793 -0.00510 0.00000 -0.01798 -0.01746 4.99047 R5 2.82050 0.00068 0.00000 -0.00561 -0.00581 2.81468 R6 2.08254 0.00181 0.00000 0.00073 0.00105 2.08359 R7 3.96842 -0.00936 0.00000 0.11041 0.10985 4.07827 R8 4.63927 -0.00553 0.00000 -0.02093 -0.02148 4.61779 R9 2.87823 -0.00061 0.00000 -0.00188 -0.00185 2.87639 R10 2.12432 -0.00108 0.00000 -0.00063 -0.00055 2.12377 R11 2.12625 -0.00001 0.00000 0.00198 0.00198 2.12822 R12 2.82038 0.00066 0.00000 -0.00542 -0.00566 2.81472 R13 2.12439 -0.00110 0.00000 -0.00069 -0.00061 2.12378 R14 2.12621 0.00000 0.00000 0.00200 0.00200 2.12821 R15 2.69185 0.00139 0.00000 -0.04119 -0.04090 2.65095 R16 2.08246 0.00181 0.00000 0.00086 0.00117 2.08362 R17 3.97238 -0.00936 0.00000 0.10555 0.10503 4.07741 R18 4.64122 -0.00554 0.00000 -0.02408 -0.02463 4.61659 R19 2.07658 -0.00001 0.00000 0.00121 0.00121 2.07779 R20 5.01018 -0.00510 0.00000 -0.02013 -0.01962 4.99056 R21 4.75929 -0.00471 0.00000 0.06240 0.06175 4.82105 R22 4.64096 -0.00294 0.00000 -0.06150 -0.06089 4.58007 R23 4.64098 -0.00294 0.00000 -0.06194 -0.06134 4.57964 R24 4.76239 -0.00472 0.00000 0.05892 0.05828 4.82067 R25 2.66136 0.00004 0.00000 0.00246 0.00208 2.66343 R26 2.80975 0.00031 0.00000 -0.00084 -0.00061 2.80914 R27 2.30779 -0.00001 0.00000 -0.00049 -0.00049 2.30730 R28 2.66126 0.00004 0.00000 0.00258 0.00219 2.66345 R29 2.80995 0.00032 0.00000 -0.00115 -0.00091 2.80905 R30 2.30774 0.00003 0.00000 -0.00044 -0.00044 2.30730 R31 2.72594 0.00158 0.00000 -0.04475 -0.04507 2.68087 R32 2.06833 0.00250 0.00000 -0.00321 -0.00260 2.06573 R33 2.06822 0.00249 0.00000 -0.00304 -0.00245 2.06577 A1 2.05367 -0.00050 0.00000 0.00666 0.00617 2.05983 A2 2.09471 0.00072 0.00000 0.00917 0.01118 2.10589 A3 2.12816 -0.00029 0.00000 -0.01955 -0.02158 2.10658 A4 1.58463 0.00028 0.00000 -0.00790 -0.00805 1.57658 A5 2.08878 0.00091 0.00000 -0.05126 -0.05252 2.03626 A6 2.05571 -0.00019 0.00000 0.02951 0.02802 2.08373 A7 2.08542 -0.00070 0.00000 0.01492 0.01379 2.09921 A8 1.49566 0.00043 0.00000 -0.03811 -0.03740 1.45827 A9 2.02606 -0.00064 0.00000 -0.00111 -0.00264 2.02342 A10 1.77095 0.00053 0.00000 -0.02301 -0.02249 1.74846 A11 2.22524 0.00164 0.00000 -0.01966 -0.02009 2.20515 A12 1.44336 0.00069 0.00000 -0.02314 -0.02243 1.42094 A13 1.97423 -0.00041 0.00000 0.00542 0.00512 1.97936 A14 1.91693 0.00061 0.00000 0.00667 0.00655 1.92348 A15 1.88295 -0.00001 0.00000 -0.00792 -0.00774 1.87521 A16 1.91816 0.00027 0.00000 0.00276 0.00279 1.92095 A17 1.90826 0.00013 0.00000 -0.00289 -0.00291 1.90535 A18 1.85945 -0.00061 0.00000 -0.00492 -0.00476 1.85469 A19 1.97411 -0.00040 0.00000 0.00551 0.00520 1.97931 A20 1.91832 0.00026 0.00000 0.00269 0.00275 1.92107 A21 1.90828 0.00012 0.00000 -0.00294 -0.00296 1.90533 A22 1.91678 0.00061 0.00000 0.00672 0.00660 1.92338 A23 1.88299 -0.00001 0.00000 -0.00790 -0.00772 1.87527 A24 1.85950 -0.00061 0.00000 -0.00499 -0.00484 1.85466 A25 2.05599 -0.00018 0.00000 0.02907 0.02763 2.08362 A26 2.02635 -0.00063 0.00000 -0.00155 -0.00301 2.02335 A27 1.76995 0.00053 0.00000 -0.02200 -0.02150 1.74845 A28 2.22398 0.00164 0.00000 -0.01835 -0.01876 2.20522 A29 2.08570 -0.00070 0.00000 0.01448 0.01345 2.09914 A30 1.49575 0.00043 0.00000 -0.03751 -0.03682 1.45893 A31 1.44293 0.00069 0.00000 -0.02288 -0.02218 1.42075 A32 2.05374 -0.00051 0.00000 0.00660 0.00610 2.05985 A33 2.12810 -0.00029 0.00000 -0.01949 -0.02148 2.10662 A34 1.58363 0.00028 0.00000 -0.00671 -0.00684 1.57680 A35 2.09471 0.00073 0.00000 0.00916 0.01113 2.10584 A36 2.08939 0.00091 0.00000 -0.05178 -0.05300 2.03639 A37 1.85180 -0.00157 0.00000 0.00863 0.00839 1.86019 A38 1.85212 -0.00157 0.00000 0.00823 0.00800 1.86012 A39 1.55515 -0.00025 0.00000 -0.01254 -0.01239 1.54276 A40 1.57694 -0.00006 0.00000 0.03077 0.03083 1.60777 A41 1.56633 0.00039 0.00000 -0.01462 -0.01481 1.55151 A42 1.91087 0.00021 0.00000 -0.00581 -0.00551 1.90536 A43 2.02193 -0.00001 0.00000 0.00265 0.00247 2.02440 A44 2.35031 -0.00019 0.00000 0.00324 0.00310 2.35341 A45 1.88882 0.00013 0.00000 -0.00407 -0.00439 1.88443 A46 1.55365 -0.00025 0.00000 -0.01219 -0.01202 1.54163 A47 1.57680 -0.00006 0.00000 0.03101 0.03107 1.60787 A48 1.56760 0.00039 0.00000 -0.01516 -0.01535 1.55224 A49 1.91086 0.00020 0.00000 -0.00583 -0.00551 1.90535 A50 2.02198 0.00000 0.00000 0.00260 0.00241 2.02439 A51 2.35026 -0.00020 0.00000 0.00332 0.00316 2.35342 A52 0.87304 0.00138 0.00000 -0.00767 -0.00797 0.86507 A53 2.32915 0.00131 0.00000 -0.03585 -0.03639 2.29276 A54 1.55782 -0.00028 0.00000 0.00709 0.00723 1.56505 A55 1.45166 0.00045 0.00000 -0.05584 -0.05489 1.39677 A56 1.77510 0.00041 0.00000 -0.03189 -0.03182 1.74328 A57 1.87362 0.00024 0.00000 0.00003 -0.00013 1.87349 A58 1.59982 0.00012 0.00000 -0.02982 -0.03000 1.56982 A59 2.32063 0.00101 0.00000 -0.00442 -0.00452 2.31611 A60 1.39079 0.00029 0.00000 -0.06012 -0.05911 1.33168 A61 1.85689 -0.00028 0.00000 0.00809 0.00790 1.86480 A62 2.08090 -0.00042 0.00000 0.02045 0.01637 2.09727 A63 2.14981 -0.00033 0.00000 0.03740 0.03599 2.18580 A64 1.77536 0.00041 0.00000 -0.03166 -0.03160 1.74375 A65 1.87319 0.00024 0.00000 0.00064 0.00049 1.87368 A66 0.87255 0.00137 0.00000 -0.00718 -0.00746 0.86509 A67 2.32897 0.00131 0.00000 -0.03532 -0.03585 2.29312 A68 1.55711 -0.00028 0.00000 0.00753 0.00765 1.56476 A69 1.45153 0.00045 0.00000 -0.05545 -0.05452 1.39702 A70 1.60057 0.00012 0.00000 -0.02981 -0.02999 1.57058 A71 2.31988 0.00101 0.00000 -0.00345 -0.00356 2.31633 A72 1.38984 0.00029 0.00000 -0.05970 -0.05871 1.33113 A73 1.85699 -0.00028 0.00000 0.00788 0.00773 1.86472 A74 2.08115 -0.00042 0.00000 0.02009 0.01610 2.09725 A75 2.15021 -0.00033 0.00000 0.03687 0.03550 2.18571 D1 -0.68058 -0.00177 0.00000 0.06381 0.06460 -0.61598 D2 2.97891 0.00155 0.00000 -0.02524 -0.02575 2.95316 D3 1.59823 0.00037 0.00000 0.02695 0.02645 1.62468 D4 2.58227 -0.00114 0.00000 0.09904 0.10024 2.68251 D5 -0.04143 0.00219 0.00000 0.00999 0.00989 -0.03153 D6 -1.42210 0.00101 0.00000 0.06218 0.06209 -1.36001 D7 0.00023 0.00000 0.00000 -0.00026 -0.00026 -0.00002 D8 -3.01780 0.00058 0.00000 0.03365 0.03311 -2.98470 D9 -0.81336 0.00181 0.00000 -0.04661 -0.04699 -0.86036 D10 3.01810 -0.00057 0.00000 -0.03404 -0.03349 2.98460 D11 0.00006 0.00000 0.00000 -0.00013 -0.00013 -0.00007 D12 2.20450 0.00124 0.00000 -0.08038 -0.08023 2.12427 D13 0.81364 -0.00181 0.00000 0.04657 0.04696 0.86059 D14 -2.20440 -0.00123 0.00000 0.08047 0.08032 -2.12408 D15 0.00004 0.00000 0.00000 0.00022 0.00022 0.00026 D16 -2.69142 -0.00034 0.00000 0.00959 0.00957 -2.68185 D17 -1.95686 0.00019 0.00000 -0.00586 -0.00537 -1.96223 D18 -0.00007 0.00000 0.00000 -0.00041 -0.00041 -0.00049 D19 2.15633 -0.00033 0.00000 0.04165 0.04112 2.19745 D20 1.35636 -0.00061 0.00000 0.06345 0.06255 1.41891 D21 2.09092 -0.00007 0.00000 0.04800 0.04761 2.13853 D22 -2.23548 -0.00027 0.00000 0.05345 0.05257 -2.18292 D23 -0.07908 -0.00060 0.00000 0.09551 0.09410 0.01502 D24 0.65100 0.00174 0.00000 -0.06113 -0.06185 0.58914 D25 2.80106 0.00225 0.00000 -0.04873 -0.04955 2.75151 D26 -1.46200 0.00184 0.00000 -0.05544 -0.05606 -1.51806 D27 -2.99103 -0.00150 0.00000 0.02925 0.02905 -2.96198 D28 -0.84096 -0.00099 0.00000 0.04165 0.04135 -0.79961 D29 1.17916 -0.00139 0.00000 0.03493 0.03484 1.21400 D30 -1.14096 0.00041 0.00000 -0.00977 -0.00977 -1.15073 D31 1.00911 0.00092 0.00000 0.00263 0.00253 1.01163 D32 3.02923 0.00052 0.00000 -0.00409 -0.00398 3.02525 D33 -1.22167 -0.00001 0.00000 -0.01744 -0.01723 -1.23889 D34 0.92840 0.00050 0.00000 -0.00504 -0.00493 0.92347 D35 2.94853 0.00009 0.00000 -0.01176 -0.01144 2.93709 D36 -0.87974 0.00016 0.00000 0.00867 0.00874 -0.87099 D37 1.06649 0.00011 0.00000 0.00429 0.00433 1.07082 D38 -0.00032 0.00000 0.00000 0.00064 0.00063 0.00031 D39 2.14890 0.00070 0.00000 0.01530 0.01509 2.16399 D40 -2.09893 0.00019 0.00000 0.00911 0.00910 -2.08983 D41 -2.14971 -0.00070 0.00000 -0.01393 -0.01373 -2.16344 D42 -0.00048 0.00000 0.00000 0.00074 0.00073 0.00024 D43 2.03487 -0.00051 0.00000 -0.00546 -0.00526 2.02961 D44 2.09829 -0.00019 0.00000 -0.00789 -0.00788 2.09041 D45 -2.03567 0.00051 0.00000 0.00678 0.00657 -2.02909 D46 -0.00032 0.00000 0.00000 0.00059 0.00059 0.00027 D47 -0.71708 0.00050 0.00000 -0.01972 -0.01958 -0.73665 D48 1.46561 0.00060 0.00000 -0.00629 -0.00645 1.45916 D49 -2.75202 0.00054 0.00000 -0.01107 -0.01114 -2.76316 D50 -0.65047 -0.00174 0.00000 0.06014 0.06084 -0.58962 D51 2.98978 0.00150 0.00000 -0.02785 -0.02764 2.96214 D52 1.14047 -0.00041 0.00000 0.01018 0.01020 1.15066 D53 1.22160 0.00001 0.00000 0.01795 0.01774 1.23934 D54 -2.80055 -0.00225 0.00000 0.04772 0.04850 -2.75205 D55 0.83970 0.00099 0.00000 -0.04027 -0.03998 0.79972 D56 -1.00961 -0.00092 0.00000 -0.00224 -0.00215 -1.01176 D57 -0.92848 -0.00050 0.00000 0.00552 0.00539 -0.92308 D58 1.46252 -0.00185 0.00000 0.05446 0.05506 1.51757 D59 -1.18042 0.00140 0.00000 -0.03352 -0.03343 -1.21385 D60 -3.02974 -0.00051 0.00000 0.00451 0.00441 -3.02533 D61 -2.94860 -0.00009 0.00000 0.01227 0.01195 -2.93665 D62 -1.46336 -0.00060 0.00000 0.00479 0.00495 -1.45842 D63 0.71918 -0.00051 0.00000 0.01834 0.01819 0.73736 D64 2.75411 -0.00054 0.00000 0.00971 0.00977 2.76388 D65 0.68018 0.00177 0.00000 -0.06325 -0.06401 0.61617 D66 -2.58251 0.00114 0.00000 -0.09859 -0.09976 -2.68228 D67 -2.97747 -0.00156 0.00000 0.02334 0.02383 -2.95364 D68 0.04303 -0.00219 0.00000 -0.01200 -0.01192 0.03110 D69 -1.59730 -0.00037 0.00000 -0.02814 -0.02766 -1.62495 D70 1.42320 -0.00101 0.00000 -0.06349 -0.06341 1.35979 D71 0.87871 -0.00016 0.00000 -0.00852 -0.00859 0.87012 D72 -1.06759 -0.00011 0.00000 -0.00424 -0.00427 -1.07185 D73 2.69188 0.00034 0.00000 -0.01005 -0.01001 2.68187 D74 1.95605 -0.00019 0.00000 0.00544 0.00494 1.96100 D75 -0.00007 0.00000 0.00000 -0.00041 -0.00041 -0.00049 D76 -2.15700 0.00033 0.00000 -0.04189 -0.04136 -2.19836 D77 -1.35642 0.00060 0.00000 -0.06314 -0.06224 -1.41866 D78 -2.09225 0.00007 0.00000 -0.04766 -0.04729 -2.13953 D79 2.23481 0.00027 0.00000 -0.05350 -0.05264 2.18217 D80 0.07789 0.00060 0.00000 -0.09498 -0.09359 -0.01571 D81 -1.83520 0.00016 0.00000 0.00277 0.00285 -1.83235 D82 0.07561 0.00036 0.00000 -0.00356 -0.00337 0.07224 D83 2.42587 0.00017 0.00000 -0.00028 -0.00032 2.42555 D84 1.83329 -0.00015 0.00000 -0.00215 -0.00223 1.83106 D85 -0.07753 -0.00036 0.00000 0.00412 0.00395 -0.07358 D86 -2.42783 -0.00017 0.00000 0.00094 0.00099 -2.42684 D87 -1.59599 -0.00025 0.00000 -0.01898 -0.01896 -1.61495 D88 -0.02421 -0.00040 0.00000 0.00931 0.00947 -0.01474 D89 3.12895 -0.00056 0.00000 0.00341 0.00363 3.13258 D90 -0.38769 -0.00038 0.00000 0.00160 0.00171 -0.38598 D91 -0.26195 -0.00007 0.00000 -0.00754 -0.00712 -0.26907 D92 -0.80220 -0.00111 0.00000 0.00686 0.00677 -0.79543 D93 1.57084 -0.00004 0.00000 -0.00773 -0.00784 1.56301 D94 -2.18217 -0.00154 0.00000 0.09382 0.09420 -2.08797 D95 -1.94406 -0.00009 0.00000 0.00403 0.00413 -1.93994 D96 -1.81833 0.00022 0.00000 -0.00511 -0.00470 -1.82303 D97 -2.35857 -0.00083 0.00000 0.00929 0.00918 -2.34939 D98 0.01447 0.00024 0.00000 -0.00530 -0.00542 0.00905 D99 2.54465 -0.00126 0.00000 0.09625 0.09661 2.64126 D100 1.18289 0.00011 0.00000 0.01147 0.01150 1.19439 D101 1.30863 0.00042 0.00000 0.00233 0.00267 1.31130 D102 0.76838 -0.00063 0.00000 0.01673 0.01656 0.78494 D103 3.14143 0.00044 0.00000 0.00214 0.00195 -3.13981 D104 -0.61158 -0.00106 0.00000 0.10369 0.10399 -0.50760 D105 1.59563 0.00025 0.00000 0.01906 0.01904 1.61467 D106 0.02453 0.00040 0.00000 -0.00963 -0.00978 0.01475 D107 -3.12862 0.00056 0.00000 -0.00376 -0.00398 -3.13260 D108 0.26381 0.00007 0.00000 0.00712 0.00670 0.27052 D109 0.38883 0.00038 0.00000 -0.00194 -0.00207 0.38676 D110 0.80345 0.00111 0.00000 -0.00750 -0.00741 0.79604 D111 -1.57004 0.00004 0.00000 0.00808 0.00818 -1.56186 D112 2.18411 0.00154 0.00000 -0.09497 -0.09535 2.08876 D113 1.81854 -0.00022 0.00000 0.00516 0.00477 1.82331 D114 1.94356 0.00009 0.00000 -0.00390 -0.00401 1.93955 D115 2.35818 0.00083 0.00000 -0.00946 -0.00935 2.34883 D116 -0.01531 -0.00024 0.00000 0.00612 0.00624 -0.00907 D117 -2.54435 0.00126 0.00000 -0.09693 -0.09729 -2.64163 D118 -1.30842 -0.00042 0.00000 -0.00224 -0.00257 -1.31099 D119 -1.18340 -0.00011 0.00000 -0.01130 -0.01134 -1.19474 D120 -0.76878 0.00063 0.00000 -0.01685 -0.01669 -0.78547 D121 3.14091 -0.00044 0.00000 -0.00128 -0.00109 3.13982 D122 0.61187 0.00106 0.00000 -0.10432 -0.10462 0.50726 D123 -0.47443 -0.00077 0.00000 0.00105 0.00155 -0.47288 D124 0.00004 0.00000 0.00000 0.00021 0.00022 0.00026 D125 -0.47191 -0.00071 0.00000 -0.00527 -0.00494 -0.47685 D126 -2.36422 -0.00122 0.00000 0.03308 0.03366 -2.33056 D127 1.41910 0.00039 0.00000 -0.06555 -0.06571 1.35339 D128 0.00064 0.00000 0.00000 -0.00006 -0.00006 0.00059 D129 0.47511 0.00077 0.00000 -0.00089 -0.00139 0.47372 D130 0.00317 0.00006 0.00000 -0.00637 -0.00655 -0.00338 D131 -1.88915 -0.00045 0.00000 0.03197 0.03205 -1.85710 D132 1.89417 0.00116 0.00000 -0.06665 -0.06731 1.82686 D133 -0.00127 -0.00006 0.00000 0.00624 0.00642 0.00515 D134 0.47319 0.00071 0.00000 0.00541 0.00509 0.47829 D135 0.00125 0.00000 0.00000 -0.00007 -0.00007 0.00118 D136 -1.89107 -0.00051 0.00000 0.03827 0.03853 -1.85253 D137 1.89225 0.00111 0.00000 -0.06035 -0.06083 1.83142 D138 1.89029 0.00045 0.00000 -0.03251 -0.03259 1.85770 D139 2.36476 0.00122 0.00000 -0.03334 -0.03393 2.33083 D140 1.89281 0.00051 0.00000 -0.03882 -0.03909 1.85373 D141 0.00050 0.00000 0.00000 -0.00048 -0.00048 0.00001 D142 -2.49937 0.00161 0.00000 -0.09910 -0.09985 -2.59922 D143 -1.89415 -0.00117 0.00000 0.06757 0.06825 -1.82590 D144 -1.41969 -0.00039 0.00000 0.06674 0.06692 -1.35277 D145 -1.89163 -0.00111 0.00000 0.06126 0.06176 -1.82987 D146 2.49924 -0.00161 0.00000 0.09961 0.10036 2.59960 D147 -0.00063 0.00000 0.00000 0.00098 0.00099 0.00037 Item Value Threshold Converged? Maximum Force 0.009361 0.000450 NO RMS Force 0.001434 0.000300 NO Maximum Displacement 0.112319 0.001800 NO RMS Displacement 0.021410 0.001200 NO Predicted change in Energy= 4.051536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106063 2.063537 -0.000942 2 6 0 -0.156354 2.721234 0.794881 3 6 0 0.237617 2.128266 2.103193 4 6 0 0.236237 0.606149 2.102191 5 6 0 -0.158419 0.015671 0.792936 6 6 0 -1.107136 0.676002 -0.001931 7 1 0 -1.726470 2.625846 -0.713575 8 1 0 -0.001614 3.808042 0.691906 9 1 0 1.246423 2.512669 2.415581 10 1 0 1.244225 0.219375 2.414305 11 1 0 -0.005748 -1.071324 0.688659 12 1 0 -1.728444 0.115635 -0.715305 13 1 0 -0.496161 0.236543 2.873755 14 1 0 -0.493901 2.498208 2.875442 15 6 0 2.632940 0.226828 0.428232 16 8 0 3.287149 1.366333 0.938157 17 6 0 2.634395 2.506901 0.428709 18 6 0 1.499665 2.077097 -0.429945 19 6 0 1.498725 0.658440 -0.430282 20 1 0 1.168124 2.708213 -1.258632 21 1 0 1.166624 0.028222 -1.259458 22 8 0 3.093051 3.584605 0.773613 23 8 0 3.090226 -0.851610 0.772661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402799 0.000000 3 C 2.497409 1.489465 0.000000 4 C 2.889450 2.517295 1.522118 0.000000 5 C 2.392076 2.705565 2.517276 1.489486 0.000000 6 C 1.387536 2.392043 2.889460 2.497371 1.402823 7 H 1.099519 2.179404 3.469785 3.982453 3.397260 8 H 2.177876 1.102587 2.206946 3.506793 3.796956 9 H 3.402278 2.153591 1.123851 2.180254 3.292653 10 H 3.841640 3.292940 2.180347 1.123854 2.153542 11 H 3.393169 3.797034 3.506781 2.206931 1.102606 12 H 2.166102 3.397245 3.982463 3.469707 2.179395 13 H 3.460314 3.257434 2.170440 1.126200 2.119590 14 H 2.972754 2.119531 1.126208 2.170462 3.257664 15 C 4.187820 3.759875 3.486909 2.947916 2.822992 16 O 4.546241 3.703242 3.352238 3.352748 3.703690 17 C 3.791068 2.822818 2.948187 3.487773 3.760147 18 C 2.640841 2.158127 2.830578 3.189302 2.914474 19 C 2.990577 2.914692 3.188931 2.830200 2.157671 20 H 2.677558 2.443630 3.536107 4.072127 3.635716 21 H 3.300224 3.636330 4.071936 3.535578 2.442994 22 O 4.532785 3.362216 3.470189 4.335632 4.828014 23 O 5.167725 4.827628 4.334438 3.469577 3.362481 6 7 8 9 10 6 C 0.000000 7 H 2.166080 0.000000 8 H 3.393120 2.519542 0.000000 9 H 3.841478 4.317699 2.491313 0.000000 10 H 3.402293 4.939611 4.171007 2.293295 0.000000 11 H 2.177870 4.312333 4.879369 4.170755 2.491222 12 H 1.099517 2.510212 4.312314 4.939439 4.317636 13 H 2.972538 4.482339 4.214338 2.902977 1.800092 14 H 3.460602 3.796914 2.593422 1.800114 2.902897 15 C 3.791433 5.105239 4.453705 3.331224 2.423442 16 O 4.546434 5.426875 4.103479 2.767929 2.769127 17 C 4.187684 4.509557 2.951404 2.423666 3.332857 18 C 2.990263 3.284740 2.551188 2.889788 3.406778 19 C 2.640891 3.788512 3.664739 3.405989 2.889502 20 H 3.299392 2.946616 2.526363 3.680246 4.437406 21 H 2.677868 3.926274 4.411308 4.436751 3.679551 22 O 5.167495 5.134075 3.103796 2.693536 4.175499 23 O 4.533369 6.123900 5.592705 4.173388 2.692531 11 12 13 14 15 11 H 0.000000 12 H 2.519459 0.000000 13 H 2.593388 3.796642 0.000000 14 H 4.214484 4.482657 2.261668 0.000000 15 C 2.952236 4.510179 3.971391 4.574401 0.000000 16 O 4.104582 5.427187 4.397317 4.396653 1.409427 17 C 4.454394 5.105026 4.575277 3.971500 2.280073 18 C 3.664710 3.788067 4.276142 3.882940 2.333297 19 C 2.550991 3.284889 3.882554 4.275876 1.486533 20 H 4.410762 3.925146 5.094666 4.460605 3.338933 21 H 2.525593 2.947060 4.460011 5.094662 2.244511 22 O 5.593518 6.123516 5.338779 4.296995 3.406707 23 O 3.104896 5.135094 4.296608 5.337503 1.220971 16 17 18 19 20 16 O 0.000000 17 C 1.409440 0.000000 18 C 2.360506 1.486483 0.000000 19 C 2.360550 2.333328 1.418657 0.000000 20 H 3.334186 2.244460 1.093138 2.235404 0.000000 21 H 3.334169 3.338879 2.235374 1.093161 2.679992 22 O 2.232818 1.220970 2.502001 3.543117 2.933160 23 O 2.232810 3.406711 3.543088 2.502039 4.526916 21 22 23 21 H 0.000000 22 O 4.526849 0.000000 23 O 2.933234 4.436216 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 2.314366 -0.694537 -0.661987 2 6 0 1.363245 -1.352895 0.131600 3 6 0 0.966041 -0.760380 1.439140 4 6 0 0.966599 0.761738 1.438419 5 6 0 1.363849 1.352670 0.130153 6 6 0 2.314690 0.692999 -0.662720 7 1 0 2.936663 -1.256379 -1.373339 8 1 0 1.209323 -2.439767 0.028082 9 1 0 -0.043250 -1.145387 1.749211 10 1 0 -0.042291 1.147908 1.748358 11 1 0 1.210821 2.439601 0.025735 12 1 0 2.937282 1.253832 -1.374607 13 1 0 1.697077 1.131599 2.211678 14 1 0 1.696039 -1.130068 2.212948 15 6 0 -1.426577 1.140069 -0.240803 16 8 0 -2.081302 0.000116 0.267456 17 6 0 -1.426798 -1.140005 -0.240745 18 6 0 -0.290392 -0.709429 -1.096792 19 6 0 -0.290220 0.709228 -1.096869 20 1 0 0.043335 -1.340213 -1.924855 21 1 0 0.043385 1.339779 -1.925189 22 8 0 -1.885636 -2.218020 0.102940 23 8 0 -1.885212 2.218196 0.102804 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215680 0.8796232 0.6748030 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 470.4625704018 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) = -0.504950474517E-01 A.U. after 15 cycles Convg = 0.3027D-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 0.000770117 0.003304031 0.000918650 2 6 0.004883153 -0.001790492 -0.005535615 3 6 -0.000354747 -0.000043607 0.000393144 4 6 -0.000357453 0.000036554 0.000382677 5 6 0.004860991 0.001781591 -0.005498162 6 6 0.000763190 -0.003316134 0.000916089 7 1 0.000209178 0.000262138 0.000091953 8 1 -0.000171107 -0.000291041 0.000005197 9 1 0.000182500 -0.000005325 -0.000045876 10 1 0.000181674 0.000018204 -0.000039008 11 1 -0.000162522 0.000303055 -0.000000517 12 1 0.000208290 -0.000258949 0.000087877 13 1 -0.000002750 0.000016036 -0.000054872 14 1 0.000001814 -0.000019054 -0.000053970 15 6 0.000451818 -0.000528837 0.000770001 16 8 0.000038702 -0.000001437 0.000015165 17 6 0.000458577 0.000522533 0.000775340 18 6 -0.005626540 0.001048626 0.003299712 19 6 -0.005624500 -0.001044573 0.003274434 20 1 -0.000382497 -0.000002435 0.000415179 21 1 -0.000368331 0.000005671 0.000414876 22 8 0.000021311 -0.000185117 -0.000264507 23 8 0.000019130 0.000188562 -0.000267764 ------------------------------------------------------------------- Cartesian Forces: Max 0.005626540 RMS 0.001828521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002397115 RMS 0.000409894 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 --- -0.03781 0.00037 0.00129 0.00212 0.00480 Eigenvalues --- 0.00573 0.00750 0.00828 0.00899 0.00968 Eigenvalues --- 0.00984 0.01301 0.01380 0.01504 0.01661 Eigenvalues --- 0.01679 0.01786 0.01917 0.01941 0.02178 Eigenvalues --- 0.02327 0.02738 0.02875 0.03106 0.03247 Eigenvalues --- 0.03413 0.03740 0.03954 0.03992 0.05221 Eigenvalues --- 0.05403 0.05892 0.05939 0.06389 0.07697 Eigenvalues --- 0.09358 0.10117 0.10471 0.11042 0.15383 Eigenvalues --- 0.23095 0.23856 0.25136 0.25946 0.27240 Eigenvalues --- 0.27509 0.29429 0.29910 0.30064 0.31137 Eigenvalues --- 0.32926 0.33717 0.34284 0.36078 0.36173 Eigenvalues --- 0.37159 0.37213 0.39578 0.43367 0.54009 Eigenvalues --- 0.64469 1.17079 1.17840 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R24 R8 1 0.37073 0.37016 0.21276 0.21241 0.18755 R18 R4 R20 D146 D142 1 0.18722 0.13922 0.13904 0.12483 -0.12480 RFO step: Lambda0=5.705866067D-04 Lambda=-3.86443851D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00750232 RMS(Int)= 0.00012643 Iteration 2 RMS(Cart)= 0.00008657 RMS(Int)= 0.00007250 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65091 -0.00091 0.00000 -0.01630 -0.01626 2.63465 R2 2.62206 0.00240 0.00000 0.01601 0.01610 2.63816 R3 2.07779 -0.00004 0.00000 0.00005 0.00005 2.07784 R4 4.99047 -0.00164 0.00000 -0.01408 -0.01404 4.97642 R5 2.81468 0.00054 0.00000 0.00025 0.00022 2.81490 R6 2.08359 0.00010 0.00000 -0.00055 -0.00052 2.08307 R7 4.07827 -0.00217 0.00000 0.02266 0.02263 4.10090 R8 4.61779 -0.00163 0.00000 -0.03317 -0.03325 4.58454 R9 2.87639 0.00013 0.00000 -0.00016 -0.00016 2.87623 R10 2.12377 -0.00005 0.00000 0.00032 0.00033 2.12410 R11 2.12822 -0.00004 0.00000 -0.00001 -0.00001 2.12822 R12 2.81472 0.00053 0.00000 0.00007 0.00004 2.81476 R13 2.12378 -0.00005 0.00000 0.00033 0.00034 2.12412 R14 2.12821 -0.00004 0.00000 0.00003 0.00003 2.12824 R15 2.65095 -0.00092 0.00000 -0.01653 -0.01649 2.63446 R16 2.08362 0.00009 0.00000 -0.00066 -0.00063 2.08300 R17 4.07741 -0.00216 0.00000 0.02689 0.02685 4.10425 R18 4.61659 -0.00162 0.00000 -0.03033 -0.03042 4.58617 R19 2.07779 -0.00004 0.00000 0.00006 0.00006 2.07785 R20 4.99056 -0.00164 0.00000 -0.01277 -0.01273 4.97783 R21 4.82105 -0.00111 0.00000 0.01432 0.01427 4.83532 R22 4.58007 -0.00074 0.00000 -0.01523 -0.01517 4.56489 R23 4.57964 -0.00074 0.00000 -0.01427 -0.01422 4.56542 R24 4.82067 -0.00111 0.00000 0.01731 0.01726 4.83793 R25 2.66343 -0.00005 0.00000 0.00057 0.00053 2.66396 R26 2.80914 0.00077 0.00000 0.00230 0.00232 2.81146 R27 2.30730 -0.00023 0.00000 -0.00071 -0.00071 2.30659 R28 2.66345 -0.00005 0.00000 0.00042 0.00038 2.66383 R29 2.80905 0.00078 0.00000 0.00266 0.00269 2.81173 R30 2.30730 -0.00023 0.00000 -0.00072 -0.00072 2.30658 R31 2.68087 0.00035 0.00000 -0.01692 -0.01695 2.66392 R32 2.06573 0.00055 0.00000 -0.00129 -0.00120 2.06453 R33 2.06577 0.00054 0.00000 -0.00145 -0.00136 2.06442 A1 2.05983 -0.00022 0.00000 0.00175 0.00171 2.06154 A2 2.10589 0.00004 0.00000 0.00204 0.00220 2.10809 A3 2.10658 0.00015 0.00000 -0.00562 -0.00581 2.10077 A4 1.57658 -0.00020 0.00000 -0.00275 -0.00276 1.57381 A5 2.03626 0.00021 0.00000 -0.01770 -0.01782 2.01843 A6 2.08373 -0.00009 0.00000 0.00603 0.00594 2.08967 A7 2.09921 -0.00013 0.00000 0.00384 0.00378 2.10299 A8 1.45827 0.00019 0.00000 -0.01112 -0.01106 1.44721 A9 2.02342 -0.00012 0.00000 -0.00149 -0.00157 2.02185 A10 1.74846 0.00002 0.00000 -0.00553 -0.00547 1.74298 A11 2.20515 0.00033 0.00000 -0.00220 -0.00229 2.20286 A12 1.42094 0.00025 0.00000 -0.00503 -0.00495 1.41599 A13 1.97936 -0.00001 0.00000 0.00167 0.00166 1.98101 A14 1.92348 0.00011 0.00000 0.00074 0.00073 1.92421 A15 1.87521 -0.00004 0.00000 -0.00223 -0.00221 1.87299 A16 1.92095 -0.00003 0.00000 -0.00031 -0.00031 1.92064 A17 1.90535 0.00010 0.00000 -0.00032 -0.00032 1.90503 A18 1.85469 -0.00013 0.00000 0.00030 0.00031 1.85500 A19 1.97931 -0.00001 0.00000 0.00173 0.00172 1.98103 A20 1.92107 -0.00004 0.00000 -0.00041 -0.00041 1.92066 A21 1.90533 0.00010 0.00000 -0.00029 -0.00030 1.90503 A22 1.92338 0.00012 0.00000 0.00081 0.00080 1.92419 A23 1.87527 -0.00005 0.00000 -0.00229 -0.00227 1.87299 A24 1.85466 -0.00013 0.00000 0.00030 0.00032 1.85498 A25 2.08362 -0.00008 0.00000 0.00644 0.00634 2.08996 A26 2.02335 -0.00012 0.00000 -0.00124 -0.00134 2.02201 A27 1.74845 0.00002 0.00000 -0.00624 -0.00618 1.74228 A28 2.20522 0.00032 0.00000 -0.00315 -0.00325 2.20197 A29 2.09914 -0.00013 0.00000 0.00408 0.00400 2.10314 A30 1.45893 0.00019 0.00000 -0.01236 -0.01229 1.44664 A31 1.42075 0.00024 0.00000 -0.00485 -0.00476 1.41599 A32 2.05985 -0.00023 0.00000 0.00174 0.00170 2.06155 A33 2.10662 0.00015 0.00000 -0.00575 -0.00595 2.10066 A34 1.57680 -0.00020 0.00000 -0.00382 -0.00385 1.57295 A35 2.10584 0.00004 0.00000 0.00218 0.00236 2.10820 A36 2.03639 0.00021 0.00000 -0.01757 -0.01771 2.01869 A37 1.86019 -0.00025 0.00000 0.00319 0.00317 1.86336 A38 1.86012 -0.00025 0.00000 0.00359 0.00357 1.86369 A39 1.54276 -0.00002 0.00000 -0.00516 -0.00515 1.53761 A40 1.60777 -0.00012 0.00000 0.00588 0.00588 1.61366 A41 1.55151 0.00021 0.00000 0.00478 0.00476 1.55628 A42 1.90536 0.00013 0.00000 -0.00216 -0.00213 1.90323 A43 2.02440 -0.00003 0.00000 0.00173 0.00172 2.02611 A44 2.35341 -0.00010 0.00000 0.00048 0.00043 2.35384 A45 1.88443 0.00004 0.00000 -0.00113 -0.00115 1.88327 A46 1.54163 -0.00002 0.00000 -0.00393 -0.00393 1.53770 A47 1.60787 -0.00012 0.00000 0.00574 0.00575 1.61362 A48 1.55224 0.00021 0.00000 0.00408 0.00407 1.55631 A49 1.90535 0.00013 0.00000 -0.00214 -0.00211 1.90324 A50 2.02439 -0.00003 0.00000 0.00184 0.00182 2.02621 A51 2.35342 -0.00010 0.00000 0.00035 0.00031 2.35373 A52 0.86507 0.00006 0.00000 -0.00220 -0.00223 0.86284 A53 2.29276 0.00011 0.00000 -0.00813 -0.00819 2.28458 A54 1.56505 0.00020 0.00000 0.00325 0.00326 1.56831 A55 1.39677 0.00003 0.00000 -0.02429 -0.02416 1.37262 A56 1.74328 0.00013 0.00000 -0.00680 -0.00681 1.73646 A57 1.87349 0.00018 0.00000 0.00171 0.00170 1.87519 A58 1.56982 0.00008 0.00000 -0.00714 -0.00716 1.56266 A59 2.31611 0.00029 0.00000 0.00038 0.00038 2.31648 A60 1.33168 -0.00002 0.00000 -0.02608 -0.02596 1.30573 A61 1.86480 -0.00015 0.00000 0.00258 0.00257 1.86737 A62 2.09727 -0.00002 0.00000 0.00431 0.00380 2.10107 A63 2.18580 -0.00001 0.00000 0.01271 0.01250 2.19830 A64 1.74375 0.00013 0.00000 -0.00738 -0.00739 1.73636 A65 1.87368 0.00018 0.00000 0.00109 0.00108 1.87476 A66 0.86509 0.00006 0.00000 -0.00260 -0.00263 0.86246 A67 2.29312 0.00011 0.00000 -0.00876 -0.00882 2.28430 A68 1.56476 0.00020 0.00000 0.00332 0.00335 1.56811 A69 1.39702 0.00003 0.00000 -0.02519 -0.02506 1.37196 A70 1.57058 0.00008 0.00000 -0.00795 -0.00797 1.56261 A71 2.31633 0.00028 0.00000 -0.00054 -0.00054 2.31579 A72 1.33113 -0.00002 0.00000 -0.02598 -0.02585 1.30528 A73 1.86472 -0.00015 0.00000 0.00282 0.00280 1.86751 A74 2.09725 -0.00002 0.00000 0.00458 0.00403 2.10128 A75 2.18571 -0.00001 0.00000 0.01313 0.01290 2.19861 D1 -0.61598 -0.00056 0.00000 0.01687 0.01691 -0.59907 D2 2.95316 0.00037 0.00000 -0.00489 -0.00494 2.94821 D3 1.62468 -0.00008 0.00000 0.00908 0.00900 1.63368 D4 2.68251 -0.00032 0.00000 0.03042 0.03051 2.71302 D5 -0.03153 0.00061 0.00000 0.00866 0.00865 -0.02288 D6 -1.36001 0.00017 0.00000 0.02263 0.02260 -1.33742 D7 -0.00002 0.00000 0.00000 0.00024 0.00024 0.00022 D8 -2.98470 0.00026 0.00000 0.01305 0.01300 -2.97170 D9 -0.86036 0.00042 0.00000 -0.01324 -0.01330 -0.87366 D10 2.98460 -0.00026 0.00000 -0.01260 -0.01255 2.97205 D11 -0.00007 0.00000 0.00000 0.00021 0.00021 0.00014 D12 2.12427 0.00016 0.00000 -0.02608 -0.02610 2.09818 D13 0.86059 -0.00042 0.00000 0.01304 0.01310 0.87370 D14 -2.12408 -0.00016 0.00000 0.02585 0.02586 -2.09822 D15 0.00026 0.00000 0.00000 -0.00044 -0.00044 -0.00018 D16 -2.68185 -0.00012 0.00000 0.00245 0.00245 -2.67939 D17 -1.96223 -0.00002 0.00000 -0.00292 -0.00286 -1.96509 D18 -0.00049 0.00000 0.00000 0.00082 0.00082 0.00034 D19 2.19745 -0.00006 0.00000 0.01638 0.01637 2.21382 D20 1.41891 -0.00024 0.00000 0.01711 0.01702 1.43593 D21 2.13853 -0.00014 0.00000 0.01173 0.01171 2.15024 D22 -2.18292 -0.00012 0.00000 0.01548 0.01539 -2.16752 D23 0.01502 -0.00018 0.00000 0.03104 0.03094 0.04596 D24 0.58914 0.00061 0.00000 -0.01571 -0.01575 0.57339 D25 2.75151 0.00064 0.00000 -0.01432 -0.01438 2.73714 D26 -1.51806 0.00052 0.00000 -0.01482 -0.01486 -1.53292 D27 -2.96198 -0.00029 0.00000 0.00631 0.00629 -2.95569 D28 -0.79961 -0.00025 0.00000 0.00770 0.00767 -0.79194 D29 1.21400 -0.00037 0.00000 0.00720 0.00719 1.22119 D30 -1.15073 0.00022 0.00000 -0.00102 -0.00102 -1.15175 D31 1.01163 0.00025 0.00000 0.00037 0.00036 1.01199 D32 3.02525 0.00014 0.00000 -0.00013 -0.00012 3.02512 D33 -1.23889 0.00015 0.00000 -0.00320 -0.00318 -1.24207 D34 0.92347 0.00018 0.00000 -0.00180 -0.00180 0.92167 D35 2.93709 0.00007 0.00000 -0.00230 -0.00228 2.93480 D36 -0.87099 -0.00001 0.00000 0.00022 0.00024 -0.87075 D37 1.07082 -0.00006 0.00000 0.00082 0.00082 1.07164 D38 0.00031 0.00000 0.00000 -0.00086 -0.00086 -0.00055 D39 2.16399 0.00011 0.00000 0.00116 0.00114 2.16513 D40 -2.08983 0.00000 0.00000 0.00112 0.00112 -2.08871 D41 -2.16344 -0.00011 0.00000 -0.00282 -0.00280 -2.16624 D42 0.00024 0.00000 0.00000 -0.00080 -0.00080 -0.00056 D43 2.02961 -0.00012 0.00000 -0.00084 -0.00082 2.02879 D44 2.09041 0.00000 0.00000 -0.00282 -0.00282 2.08759 D45 -2.02909 0.00012 0.00000 -0.00080 -0.00082 -2.02991 D46 0.00027 0.00000 0.00000 -0.00084 -0.00084 -0.00057 D47 -0.73665 0.00008 0.00000 -0.00363 -0.00360 -0.74026 D48 1.45916 0.00012 0.00000 -0.00117 -0.00117 1.45799 D49 -2.76316 0.00014 0.00000 -0.00154 -0.00153 -2.76469 D50 -0.58962 -0.00061 0.00000 0.01709 0.01714 -0.57248 D51 2.96214 0.00028 0.00000 -0.00722 -0.00721 2.95493 D52 1.15066 -0.00022 0.00000 0.00093 0.00092 1.15158 D53 1.23934 -0.00015 0.00000 0.00240 0.00238 1.24172 D54 -2.75205 -0.00064 0.00000 0.01573 0.01580 -2.73625 D55 0.79972 0.00025 0.00000 -0.00858 -0.00856 0.79116 D56 -1.01176 -0.00025 0.00000 -0.00043 -0.00042 -1.01218 D57 -0.92308 -0.00018 0.00000 0.00104 0.00104 -0.92205 D58 1.51757 -0.00052 0.00000 0.01622 0.01627 1.53384 D59 -1.21385 0.00036 0.00000 -0.00809 -0.00809 -1.22194 D60 -3.02533 -0.00014 0.00000 0.00006 0.00005 -3.02528 D61 -2.93665 -0.00007 0.00000 0.00153 0.00151 -2.93515 D62 -1.45842 -0.00012 0.00000 0.00123 0.00124 -1.45718 D63 0.73736 -0.00008 0.00000 0.00374 0.00372 0.74109 D64 2.76388 -0.00014 0.00000 0.00162 0.00162 2.76550 D65 0.61617 0.00056 0.00000 -0.01759 -0.01765 0.59851 D66 -2.68228 0.00031 0.00000 -0.03114 -0.03125 -2.71352 D67 -2.95364 -0.00036 0.00000 0.00657 0.00662 -2.94702 D68 0.03110 -0.00061 0.00000 -0.00698 -0.00697 0.02413 D69 -1.62495 0.00008 0.00000 -0.00803 -0.00794 -1.63289 D70 1.35979 -0.00017 0.00000 -0.02158 -0.02153 1.33826 D71 0.87012 0.00001 0.00000 0.00076 0.00073 0.87085 D72 -1.07185 0.00007 0.00000 0.00032 0.00032 -1.07153 D73 2.68187 0.00012 0.00000 -0.00225 -0.00226 2.67961 D74 1.96100 0.00002 0.00000 0.00474 0.00467 1.96567 D75 -0.00049 0.00000 0.00000 0.00082 0.00082 0.00034 D76 -2.19836 0.00006 0.00000 -0.01528 -0.01526 -2.21362 D77 -1.41866 0.00024 0.00000 -0.01769 -0.01760 -1.43626 D78 -2.13953 0.00014 0.00000 -0.01070 -0.01067 -2.15020 D79 2.18217 0.00012 0.00000 -0.01462 -0.01452 2.16765 D80 -0.01571 0.00018 0.00000 -0.03072 -0.03060 -0.04631 D81 -1.83235 -0.00005 0.00000 0.00020 0.00020 -1.83215 D82 0.07224 0.00009 0.00000 -0.00216 -0.00215 0.07009 D83 2.42555 -0.00001 0.00000 -0.00161 -0.00158 2.42397 D84 1.83106 0.00005 0.00000 0.00091 0.00090 1.83197 D85 -0.07358 -0.00008 0.00000 0.00332 0.00331 -0.07027 D86 -2.42684 0.00001 0.00000 0.00263 0.00259 -2.42425 D87 -1.61495 -0.00003 0.00000 -0.00597 -0.00597 -1.62091 D88 -0.01474 -0.00016 0.00000 -0.00149 -0.00148 -0.01622 D89 3.13258 -0.00025 0.00000 -0.00869 -0.00867 3.12391 D90 -0.38598 -0.00017 0.00000 -0.00180 -0.00178 -0.38775 D91 -0.26907 -0.00016 0.00000 -0.00544 -0.00539 -0.27446 D92 -0.79543 -0.00026 0.00000 0.00047 0.00048 -0.79496 D93 1.56301 0.00004 0.00000 -0.00266 -0.00267 1.56034 D94 -2.08797 -0.00028 0.00000 0.03640 0.03639 -2.05158 D95 -1.93994 -0.00011 0.00000 0.00169 0.00171 -1.93822 D96 -1.82303 -0.00010 0.00000 -0.00194 -0.00190 -1.82493 D97 -2.34939 -0.00020 0.00000 0.00397 0.00397 -2.34542 D98 0.00905 0.00010 0.00000 0.00083 0.00082 0.00987 D99 2.64126 -0.00022 0.00000 0.03989 0.03988 2.68113 D100 1.19439 0.00001 0.00000 0.01081 0.01083 1.20523 D101 1.31130 0.00001 0.00000 0.00718 0.00722 1.31852 D102 0.78494 -0.00009 0.00000 0.01309 0.01308 0.79803 D103 -3.13981 0.00021 0.00000 0.00995 0.00994 -3.12987 D104 -0.50760 -0.00011 0.00000 0.04901 0.04900 -0.45860 D105 1.61467 0.00003 0.00000 0.00635 0.00635 1.62101 D106 0.01475 0.00016 0.00000 0.00159 0.00158 0.01632 D107 -3.13260 0.00025 0.00000 0.00888 0.00887 -3.12373 D108 0.27052 0.00016 0.00000 0.00392 0.00387 0.27439 D109 0.38676 0.00017 0.00000 0.00112 0.00109 0.38785 D110 0.79604 0.00026 0.00000 -0.00072 -0.00072 0.79531 D111 -1.56186 -0.00004 0.00000 0.00114 0.00115 -1.56071 D112 2.08876 0.00028 0.00000 -0.03624 -0.03623 2.05253 D113 1.82331 0.00010 0.00000 0.00168 0.00163 1.82494 D114 1.93955 0.00011 0.00000 -0.00112 -0.00115 1.93840 D115 2.34883 0.00020 0.00000 -0.00296 -0.00296 2.34587 D116 -0.00907 -0.00010 0.00000 -0.00109 -0.00109 -0.01016 D117 -2.64163 0.00022 0.00000 -0.03848 -0.03846 -2.68010 D118 -1.31099 -0.00001 0.00000 -0.00757 -0.00761 -1.31860 D119 -1.19474 0.00000 0.00000 -0.01037 -0.01039 -1.20514 D120 -0.78547 0.00009 0.00000 -0.01221 -0.01220 -0.79767 D121 3.13982 -0.00021 0.00000 -0.01034 -0.01033 3.12949 D122 0.50726 0.00011 0.00000 -0.04773 -0.04771 0.45955 D123 -0.47288 0.00000 0.00000 0.00021 0.00023 -0.47264 D124 0.00026 0.00000 0.00000 -0.00043 -0.00043 -0.00018 D125 -0.47685 -0.00004 0.00000 -0.00224 -0.00223 -0.47908 D126 -2.33056 -0.00016 0.00000 0.00689 0.00694 -2.32362 D127 1.35339 0.00019 0.00000 -0.03127 -0.03135 1.32204 D128 0.00059 0.00000 0.00000 -0.00065 -0.00065 -0.00006 D129 0.47372 0.00000 0.00000 -0.00128 -0.00132 0.47241 D130 -0.00338 -0.00004 0.00000 -0.00310 -0.00311 -0.00649 D131 -1.85710 -0.00016 0.00000 0.00604 0.00606 -1.85103 D132 1.82686 0.00019 0.00000 -0.03212 -0.03223 1.79463 D133 0.00515 0.00004 0.00000 0.00111 0.00113 0.00628 D134 0.47829 0.00004 0.00000 0.00048 0.00046 0.47875 D135 0.00118 0.00000 0.00000 -0.00133 -0.00133 -0.00015 D136 -1.85253 -0.00012 0.00000 0.00780 0.00784 -1.84469 D137 1.83142 0.00023 0.00000 -0.03036 -0.03045 1.80097 D138 1.85770 0.00016 0.00000 -0.00653 -0.00655 1.85114 D139 2.33083 0.00016 0.00000 -0.00717 -0.00722 2.32361 D140 1.85373 0.00012 0.00000 -0.00898 -0.00901 1.84471 D141 0.00001 0.00000 0.00000 0.00016 0.00016 0.00017 D142 -2.59922 0.00035 0.00000 -0.03801 -0.03813 -2.63735 D143 -1.82590 -0.00019 0.00000 0.02991 0.03001 -1.79590 D144 -1.35277 -0.00019 0.00000 0.02927 0.02934 -1.32343 D145 -1.82987 -0.00023 0.00000 0.02746 0.02755 -1.80233 D146 2.59960 -0.00035 0.00000 0.03659 0.03672 2.63631 D147 0.00037 0.00000 0.00000 -0.00157 -0.00157 -0.00121 Item Value Threshold Converged? Maximum Force 0.002397 0.000450 NO RMS Force 0.000410 0.000300 NO Maximum Displacement 0.044603 0.001800 NO RMS Displacement 0.007500 0.001200 NO Predicted change in Energy= 9.115184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.097799 2.067451 -0.001320 2 6 0 -0.163231 2.723293 0.798827 3 6 0 0.238886 2.128353 2.103897 4 6 0 0.237621 0.606321 2.103261 5 6 0 -0.166183 0.013149 0.797992 6 6 0 -1.099195 0.671397 -0.001824 7 1 0 -1.703160 2.624153 -0.731126 8 1 0 -0.002377 3.808919 0.695720 9 1 0 1.249314 2.512643 2.411780 10 1 0 1.247578 0.220072 2.410259 11 1 0 -0.006566 -1.072488 0.693476 12 1 0 -1.705607 0.116535 -0.732167 13 1 0 -0.490751 0.237150 2.878854 14 1 0 -0.489306 2.498084 2.879379 15 6 0 2.629019 0.227009 0.428282 16 8 0 3.280634 1.365986 0.943459 17 6 0 2.630533 2.506514 0.429989 18 6 0 1.499746 2.072959 -0.434424 19 6 0 1.498999 0.663275 -0.435524 20 1 0 1.145326 2.715212 -1.244028 21 1 0 1.143021 0.022418 -1.245471 22 8 0 3.090767 3.584994 0.768967 23 8 0 3.087821 -0.852517 0.765892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394196 0.000000 3 C 2.494468 1.489583 0.000000 4 C 2.889206 2.518690 1.522033 0.000000 5 C 2.393108 2.710146 2.518642 1.489509 0.000000 6 C 1.396055 2.393188 2.889159 2.494533 1.394098 7 H 1.099544 2.173009 3.471990 3.983971 3.393795 8 H 2.172217 1.102311 2.205782 3.506481 3.800680 9 H 3.395613 2.154362 1.124027 2.180085 3.294756 10 H 3.837880 3.294421 2.180105 1.124033 2.154285 11 H 3.395990 3.800473 3.506411 2.205793 1.102274 12 H 2.170171 3.393826 3.983933 3.472128 2.172994 13 H 3.466110 3.258019 2.170157 1.126214 2.117902 14 H 2.975590 2.117956 1.126204 2.170149 3.257527 15 C 4.178631 3.763694 3.483609 2.944183 2.827644 16 O 4.533799 3.704511 3.343658 3.343974 3.705654 17 C 3.778791 2.826332 2.943629 3.483763 3.764826 18 C 2.633410 2.170101 2.834768 3.191212 2.921812 19 C 2.983891 2.920669 3.191081 2.835445 2.171878 20 H 2.644905 2.426034 3.517760 4.059026 3.631947 21 H 3.278924 3.630451 4.058409 3.517768 2.426899 22 O 4.521102 3.366292 3.469448 4.335121 4.833906 23 O 5.160837 4.832891 4.335006 3.469929 3.367335 6 7 8 9 10 6 C 0.000000 7 H 2.170233 0.000000 8 H 3.396119 2.516391 0.000000 9 H 3.838121 4.313630 2.488359 0.000000 10 H 3.395466 4.935055 4.169156 2.292572 0.000000 11 H 2.172191 4.309649 4.881409 4.169289 2.488159 12 H 1.099549 2.507620 4.309705 4.935311 4.313567 13 H 2.976085 4.494406 4.214514 2.902388 1.800462 14 H 3.465556 3.811179 2.593021 1.800461 2.902788 15 C 3.779160 5.085106 4.452623 3.325954 2.415918 16 O 4.534194 5.406054 4.099690 2.756274 2.756436 17 C 4.179114 4.488087 2.949422 2.415637 3.325936 18 C 2.984295 3.263503 2.558742 2.890834 3.404262 19 C 2.634156 3.766463 3.664549 3.404357 2.891042 20 H 3.279958 2.895726 2.505202 3.662892 4.426058 21 H 2.644875 3.890285 4.406557 4.425834 3.662562 22 O 5.161294 5.114219 3.102104 2.690673 4.172995 23 O 4.521372 6.105882 5.593142 4.172931 2.690889 11 12 13 14 15 11 H 0.000000 12 H 2.516539 0.000000 13 H 2.593350 3.811810 0.000000 14 H 4.214284 4.493821 2.260935 0.000000 15 C 2.950479 4.488633 3.967161 4.570515 0.000000 16 O 4.100528 5.406611 4.386727 4.386556 1.409709 17 C 4.453422 5.085736 4.570489 3.966482 2.279506 18 C 3.665374 3.767032 4.279029 3.888232 2.329603 19 C 2.560124 3.264417 3.889189 4.278839 1.487761 20 H 4.407657 3.891393 5.080915 4.440906 3.345014 21 H 2.505969 2.896035 4.441326 5.080137 2.247553 22 O 5.593864 6.106457 5.337318 4.295595 3.406661 23 O 3.103041 5.114703 4.296296 5.337526 1.220596 16 17 18 19 20 16 O 0.000000 17 C 1.409640 0.000000 18 C 2.360070 1.487904 0.000000 19 C 2.360004 2.329595 1.409685 0.000000 20 H 3.341414 2.247605 1.092502 2.233654 0.000000 21 H 3.341553 3.345234 2.233778 1.092443 2.692795 22 O 2.233941 1.220591 2.503148 3.538498 2.931452 23 O 2.233934 3.406616 3.538523 2.503074 4.532301 21 22 23 21 H 0.000000 22 O 4.532507 0.000000 23 O 2.931440 4.437513 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 2.304621 -0.698556 -0.663694 2 6 0 1.369029 -1.355251 0.134556 3 6 0 0.964537 -0.761228 1.439308 4 6 0 0.965158 0.760805 1.439544 5 6 0 1.370834 1.354894 0.135274 6 6 0 2.305427 0.697498 -0.663398 7 1 0 2.911404 -1.254585 -1.392832 8 1 0 1.208803 -2.440886 0.030566 9 1 0 -0.046229 -1.146121 1.745327 10 1 0 -0.045461 1.146452 1.745119 11 1 0 1.210929 2.440523 0.031118 12 1 0 2.912791 1.253035 -1.392436 13 1 0 1.692110 1.129840 2.216534 14 1 0 1.691621 -1.131094 2.215764 15 6 0 -1.423670 1.140065 -0.239108 16 8 0 -2.075641 0.000518 0.274356 17 6 0 -1.424222 -1.139441 -0.238707 18 6 0 -0.292213 -0.704914 -1.101030 19 6 0 -0.292061 0.704771 -1.101323 20 1 0 0.063797 -1.346554 -1.910422 21 1 0 0.064963 1.346241 -1.910323 22 8 0 -1.884551 -2.218310 0.098906 23 8 0 -1.883479 2.219203 0.098371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198076 0.8817418 0.6761394 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 470.6319602871 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) = -0.504167333922E-01 A.U. after 14 cycles Convg = 0.4154D-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 -0.000138579 0.000869414 -0.000101784 2 6 0.000046801 0.000378147 -0.000078978 3 6 -0.000018262 -0.000016076 0.000101914 4 6 -0.000022421 0.000017523 0.000114660 5 6 0.000131870 -0.000358271 -0.000142918 6 6 -0.000139647 -0.000848553 -0.000116891 7 1 -0.000010426 0.000067878 0.000052184 8 1 -0.000056339 -0.000002185 0.000014418 9 1 -0.000001374 -0.000023729 0.000008523 10 1 0.000000179 0.000024002 0.000007381 11 1 -0.000068098 -0.000012219 0.000020170 12 1 -0.000006443 -0.000075586 0.000057045 13 1 0.000015686 -0.000004062 -0.000006013 14 1 0.000013472 0.000004940 -0.000006112 15 6 0.000241725 -0.000195029 0.000294921 16 8 0.000054386 -0.000001598 -0.000016247 17 6 0.000235232 0.000186218 0.000275162 18 6 0.000075204 0.000248709 -0.000224983 19 6 0.000011224 -0.000261431 -0.000172215 20 1 -0.000169126 0.000086203 0.000023251 21 1 -0.000175726 -0.000087024 0.000014305 22 8 -0.000010366 -0.000060363 -0.000058388 23 8 -0.000008970 0.000063096 -0.000059403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869414 RMS 0.000192868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000941696 RMS 0.000082419 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 --- -0.03843 0.00037 0.00130 0.00212 0.00485 Eigenvalues --- 0.00573 0.00746 0.00828 0.00907 0.00939 Eigenvalues --- 0.00984 0.01342 0.01379 0.01508 0.01660 Eigenvalues --- 0.01678 0.01785 0.01917 0.01941 0.02189 Eigenvalues --- 0.02326 0.02738 0.02873 0.03102 0.03246 Eigenvalues --- 0.03413 0.03737 0.03949 0.03982 0.05221 Eigenvalues --- 0.05395 0.05892 0.05932 0.06383 0.07688 Eigenvalues --- 0.09353 0.10113 0.10466 0.11030 0.15378 Eigenvalues --- 0.23087 0.23850 0.25131 0.25939 0.27235 Eigenvalues --- 0.27507 0.29400 0.29895 0.30032 0.31125 Eigenvalues --- 0.32924 0.33712 0.34280 0.36065 0.36170 Eigenvalues --- 0.37155 0.37205 0.39556 0.43360 0.54001 Eigenvalues --- 0.64420 1.17079 1.17839 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R24 R8 1 0.37053 0.36839 0.21412 0.21295 0.18354 R18 R4 R20 D146 D142 1 0.18216 0.14174 0.14093 0.12700 -0.12684 RFO step: Lambda0=1.250819846D-07 Lambda=-6.97265091D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153951 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 0.00006 0.00000 0.00000 0.00000 2.63465 R2 2.63816 0.00094 0.00000 0.00126 0.00127 2.63943 R3 2.07784 0.00001 0.00000 -0.00008 -0.00008 2.07776 R4 4.97642 0.00009 0.00000 0.00485 0.00485 4.98128 R5 2.81490 0.00019 0.00000 0.00007 0.00007 2.81498 R6 2.08307 -0.00005 0.00000 -0.00022 -0.00022 2.08284 R7 4.10090 0.00003 0.00000 0.00800 0.00800 4.10889 R8 4.58454 -0.00002 0.00000 -0.00038 -0.00038 4.58416 R9 2.87623 0.00022 0.00000 0.00007 0.00007 2.87630 R10 2.12410 0.00003 0.00000 0.00002 0.00002 2.12413 R11 2.12822 -0.00001 0.00000 -0.00005 -0.00005 2.12817 R12 2.81476 0.00020 0.00000 0.00079 0.00078 2.81555 R13 2.12412 0.00003 0.00000 -0.00005 -0.00005 2.12406 R14 2.12824 -0.00001 0.00000 -0.00014 -0.00014 2.12810 R15 2.63446 0.00007 0.00000 0.00100 0.00100 2.63547 R16 2.08300 -0.00004 0.00000 0.00010 0.00010 2.08310 R17 4.10425 0.00001 0.00000 -0.01001 -0.01002 4.09424 R18 4.58617 -0.00003 0.00000 -0.01086 -0.01087 4.57531 R19 2.07785 0.00000 0.00000 -0.00014 -0.00014 2.07771 R20 4.97783 0.00008 0.00000 -0.00163 -0.00163 4.97620 R21 4.83532 0.00006 0.00000 0.00814 0.00814 4.84346 R22 4.56489 0.00001 0.00000 0.00235 0.00235 4.56725 R23 4.56542 0.00000 0.00000 0.00036 0.00037 4.56579 R24 4.83793 0.00005 0.00000 -0.00569 -0.00569 4.83224 R25 2.66396 0.00007 0.00000 -0.00040 -0.00040 2.66356 R26 2.81146 0.00031 0.00000 0.00139 0.00139 2.81285 R27 2.30659 -0.00008 0.00000 -0.00014 -0.00014 2.30645 R28 2.66383 0.00007 0.00000 0.00027 0.00027 2.66411 R29 2.81173 0.00029 0.00000 -0.00008 -0.00008 2.81165 R30 2.30658 -0.00007 0.00000 -0.00009 -0.00009 2.30650 R31 2.66392 0.00050 0.00000 0.00090 0.00090 2.66481 R32 2.06453 0.00011 0.00000 -0.00009 -0.00009 2.06444 R33 2.06442 0.00012 0.00000 0.00049 0.00049 2.06491 A1 2.06154 -0.00005 0.00000 0.00001 0.00001 2.06155 A2 2.10809 -0.00001 0.00000 -0.00020 -0.00021 2.10788 A3 2.10077 0.00006 0.00000 0.00040 0.00040 2.10117 A4 1.57381 -0.00005 0.00000 -0.00238 -0.00238 1.57144 A5 2.01843 0.00003 0.00000 0.00219 0.00219 2.02062 A6 2.08967 -0.00003 0.00000 0.00011 0.00010 2.08977 A7 2.10299 -0.00001 0.00000 0.00014 0.00014 2.10312 A8 1.44721 0.00000 0.00000 -0.00155 -0.00155 1.44566 A9 2.02185 0.00005 0.00000 0.00069 0.00069 2.02254 A10 1.74298 -0.00005 0.00000 -0.00208 -0.00208 1.74090 A11 2.20286 -0.00002 0.00000 -0.00187 -0.00187 2.20099 A12 1.41599 0.00001 0.00000 0.00118 0.00119 1.41717 A13 1.98101 0.00008 0.00000 0.00030 0.00030 1.98131 A14 1.92421 -0.00001 0.00000 -0.00018 -0.00018 1.92403 A15 1.87299 -0.00003 0.00000 0.00009 0.00009 1.87308 A16 1.92064 -0.00006 0.00000 -0.00033 -0.00033 1.92030 A17 1.90503 0.00000 0.00000 0.00013 0.00013 1.90516 A18 1.85500 0.00001 0.00000 0.00000 0.00000 1.85500 A19 1.98103 0.00008 0.00000 0.00017 0.00017 1.98120 A20 1.92066 -0.00005 0.00000 -0.00040 -0.00040 1.92026 A21 1.90503 0.00000 0.00000 0.00012 0.00012 1.90516 A22 1.92419 -0.00001 0.00000 0.00001 0.00001 1.92420 A23 1.87299 -0.00002 0.00000 0.00000 0.00000 1.87299 A24 1.85498 0.00000 0.00000 0.00011 0.00011 1.85509 A25 2.08996 -0.00004 0.00000 -0.00158 -0.00159 2.08837 A26 2.02201 0.00005 0.00000 -0.00017 -0.00018 2.02183 A27 1.74228 -0.00004 0.00000 0.00141 0.00141 1.74369 A28 2.20197 -0.00001 0.00000 0.00262 0.00262 2.20459 A29 2.10314 -0.00001 0.00000 -0.00069 -0.00070 2.10245 A30 1.44664 0.00000 0.00000 0.00285 0.00285 1.44949 A31 1.41599 0.00001 0.00000 0.00042 0.00042 1.41640 A32 2.06155 -0.00005 0.00000 -0.00006 -0.00006 2.06149 A33 2.10066 0.00006 0.00000 0.00093 0.00093 2.10159 A34 1.57295 -0.00004 0.00000 0.00230 0.00230 1.57525 A35 2.10820 -0.00002 0.00000 -0.00072 -0.00072 2.10748 A36 2.01869 0.00003 0.00000 0.00115 0.00115 2.01983 A37 1.86336 0.00005 0.00000 0.00169 0.00169 1.86505 A38 1.86369 0.00005 0.00000 -0.00063 -0.00063 1.86306 A39 1.53761 0.00000 0.00000 0.00221 0.00221 1.53982 A40 1.61366 -0.00004 0.00000 -0.00160 -0.00160 1.61206 A41 1.55628 0.00005 0.00000 0.00099 0.00099 1.55727 A42 1.90323 0.00002 0.00000 0.00007 0.00007 1.90330 A43 2.02611 0.00000 0.00000 0.00042 0.00042 2.02653 A44 2.35384 -0.00002 0.00000 -0.00049 -0.00049 2.35334 A45 1.88327 0.00011 0.00000 0.00027 0.00027 1.88355 A46 1.53770 0.00000 0.00000 -0.00102 -0.00102 1.53669 A47 1.61362 -0.00004 0.00000 -0.00119 -0.00119 1.61244 A48 1.55631 0.00004 0.00000 0.00260 0.00260 1.55891 A49 1.90324 0.00002 0.00000 0.00001 0.00001 1.90325 A50 2.02621 0.00000 0.00000 -0.00008 -0.00008 2.02613 A51 2.35373 -0.00002 0.00000 0.00007 0.00007 2.35380 A52 0.86284 -0.00002 0.00000 -0.00120 -0.00120 0.86164 A53 2.28458 0.00001 0.00000 -0.00004 -0.00004 2.28454 A54 1.56831 0.00004 0.00000 -0.00008 -0.00008 1.56823 A55 1.37262 -0.00005 0.00000 -0.00420 -0.00419 1.36842 A56 1.73646 0.00001 0.00000 0.00038 0.00038 1.73685 A57 1.87519 0.00003 0.00000 -0.00107 -0.00107 1.87412 A58 1.56266 0.00003 0.00000 0.00016 0.00015 1.56282 A59 2.31648 0.00001 0.00000 -0.00196 -0.00196 2.31452 A60 1.30573 -0.00004 0.00000 -0.00266 -0.00266 1.30307 A61 1.86737 -0.00007 0.00000 0.00025 0.00025 1.86762 A62 2.10107 0.00003 0.00000 0.00111 0.00110 2.10217 A63 2.19830 0.00005 0.00000 0.00128 0.00127 2.19956 A64 1.73636 0.00001 0.00000 0.00205 0.00205 1.73841 A65 1.87476 0.00004 0.00000 0.00141 0.00141 1.87617 A66 0.86246 -0.00001 0.00000 0.00070 0.00070 0.86316 A67 2.28430 0.00001 0.00000 0.00222 0.00222 2.28651 A68 1.56811 0.00004 0.00000 0.00015 0.00015 1.56826 A69 1.37196 -0.00005 0.00000 -0.00030 -0.00030 1.37166 A70 1.56261 0.00003 0.00000 0.00225 0.00224 1.56486 A71 2.31579 0.00002 0.00000 0.00189 0.00189 2.31768 A72 1.30528 -0.00004 0.00000 -0.00189 -0.00189 1.30339 A73 1.86751 -0.00007 0.00000 -0.00061 -0.00061 1.86690 A74 2.10128 0.00004 0.00000 -0.00010 -0.00010 2.10118 A75 2.19861 0.00005 0.00000 -0.00031 -0.00032 2.19830 D1 -0.59907 0.00002 0.00000 0.00066 0.00066 -0.59841 D2 2.94821 0.00001 0.00000 -0.00212 -0.00211 2.94610 D3 1.63368 -0.00001 0.00000 -0.00250 -0.00250 1.63118 D4 2.71302 0.00001 0.00000 -0.00071 -0.00071 2.71231 D5 -0.02288 0.00000 0.00000 -0.00348 -0.00348 -0.02636 D6 -1.33742 -0.00002 0.00000 -0.00387 -0.00387 -1.34129 D7 0.00022 0.00000 0.00000 -0.00096 -0.00096 -0.00074 D8 -2.97170 0.00000 0.00000 -0.00188 -0.00188 -2.97358 D9 -0.87366 0.00003 0.00000 0.00139 0.00139 -0.87227 D10 2.97205 0.00000 0.00000 0.00035 0.00035 2.97240 D11 0.00014 0.00000 0.00000 -0.00058 -0.00058 -0.00044 D12 2.09818 0.00003 0.00000 0.00269 0.00269 2.10087 D13 0.87370 -0.00003 0.00000 -0.00082 -0.00082 0.87288 D14 -2.09822 -0.00003 0.00000 -0.00174 -0.00175 -2.09996 D15 -0.00018 0.00000 0.00000 0.00153 0.00153 0.00135 D16 -2.67939 0.00003 0.00000 -0.00083 -0.00082 -2.68022 D17 -1.96509 0.00005 0.00000 -0.00311 -0.00311 -1.96820 D18 0.00034 0.00000 0.00000 -0.00286 -0.00285 -0.00252 D19 2.21382 0.00005 0.00000 -0.00088 -0.00087 2.21294 D20 1.43593 -0.00002 0.00000 -0.00062 -0.00062 1.43531 D21 2.15024 0.00000 0.00000 -0.00291 -0.00291 2.14733 D22 -2.16752 -0.00006 0.00000 -0.00265 -0.00265 -2.17017 D23 0.04596 -0.00001 0.00000 -0.00067 -0.00067 0.04529 D24 0.57339 0.00002 0.00000 -0.00209 -0.00209 0.57130 D25 2.73714 0.00000 0.00000 -0.00245 -0.00245 2.73468 D26 -1.53292 -0.00001 0.00000 -0.00250 -0.00250 -1.53542 D27 -2.95569 0.00002 0.00000 0.00044 0.00044 -2.95525 D28 -0.79194 0.00000 0.00000 0.00008 0.00008 -0.79186 D29 1.22119 -0.00002 0.00000 0.00003 0.00003 1.22122 D30 -1.15175 0.00004 0.00000 0.00020 0.00020 -1.15156 D31 1.01199 0.00002 0.00000 -0.00017 -0.00017 1.01183 D32 3.02512 0.00001 0.00000 -0.00021 -0.00021 3.02491 D33 -1.24207 0.00006 0.00000 0.00152 0.00151 -1.24056 D34 0.92167 0.00004 0.00000 0.00115 0.00115 0.92283 D35 2.93480 0.00002 0.00000 0.00111 0.00111 2.93591 D36 -0.87075 -0.00001 0.00000 -0.00178 -0.00178 -0.87254 D37 1.07164 -0.00008 0.00000 -0.00168 -0.00168 1.06996 D38 -0.00055 0.00000 0.00000 0.00370 0.00370 0.00315 D39 2.16513 0.00001 0.00000 0.00353 0.00353 2.16866 D40 -2.08871 -0.00002 0.00000 0.00351 0.00351 -2.08520 D41 -2.16624 0.00000 0.00000 0.00398 0.00398 -2.16226 D42 -0.00056 0.00000 0.00000 0.00381 0.00381 0.00326 D43 2.02879 -0.00002 0.00000 0.00379 0.00379 2.03258 D44 2.08759 0.00002 0.00000 0.00410 0.00410 2.09169 D45 -2.02991 0.00003 0.00000 0.00393 0.00393 -2.02598 D46 -0.00057 0.00000 0.00000 0.00391 0.00391 0.00334 D47 -0.74026 -0.00003 0.00000 -0.00091 -0.00091 -0.74117 D48 1.45799 0.00003 0.00000 -0.00090 -0.00090 1.45709 D49 -2.76469 0.00001 0.00000 -0.00092 -0.00092 -2.76561 D50 -0.57248 -0.00002 0.00000 -0.00388 -0.00388 -0.57635 D51 2.95493 -0.00001 0.00000 0.00287 0.00287 2.95780 D52 1.15158 -0.00004 0.00000 -0.00001 -0.00001 1.15157 D53 1.24172 -0.00006 0.00000 0.00088 0.00089 1.24261 D54 -2.73625 0.00000 0.00000 -0.00349 -0.00348 -2.73973 D55 0.79116 0.00001 0.00000 0.00327 0.00326 0.79443 D56 -1.01218 -0.00002 0.00000 0.00038 0.00038 -1.01180 D57 -0.92205 -0.00004 0.00000 0.00128 0.00128 -0.92077 D58 1.53384 0.00001 0.00000 -0.00362 -0.00362 1.53022 D59 -1.22194 0.00002 0.00000 0.00313 0.00313 -1.21880 D60 -3.02528 -0.00001 0.00000 0.00025 0.00025 -3.02503 D61 -2.93515 -0.00003 0.00000 0.00114 0.00114 -2.93400 D62 -1.45718 -0.00003 0.00000 -0.00115 -0.00115 -1.45833 D63 0.74109 0.00002 0.00000 -0.00121 -0.00121 0.73988 D64 2.76550 -0.00001 0.00000 -0.00115 -0.00115 2.76435 D65 0.59851 -0.00002 0.00000 0.00239 0.00239 0.60090 D66 -2.71352 -0.00001 0.00000 0.00349 0.00349 -2.71003 D67 -2.94702 -0.00002 0.00000 -0.00457 -0.00457 -2.95159 D68 0.02413 -0.00001 0.00000 -0.00348 -0.00347 0.02066 D69 -1.63289 0.00000 0.00000 -0.00205 -0.00205 -1.63494 D70 1.33826 0.00001 0.00000 -0.00095 -0.00095 1.33731 D71 0.87085 0.00001 0.00000 -0.00075 -0.00075 0.87010 D72 -1.07153 0.00008 0.00000 -0.00133 -0.00134 -1.07287 D73 2.67961 -0.00003 0.00000 -0.00027 -0.00027 2.67934 D74 1.96567 -0.00006 0.00000 -0.00275 -0.00275 1.96292 D75 0.00034 0.00000 0.00000 -0.00286 -0.00286 -0.00252 D76 -2.21362 -0.00005 0.00000 -0.00254 -0.00254 -2.21616 D77 -1.43626 0.00003 0.00000 0.00253 0.00253 -1.43374 D78 -2.15020 0.00000 0.00000 0.00004 0.00005 -2.15016 D79 2.16765 0.00006 0.00000 -0.00006 -0.00006 2.16759 D80 -0.04631 0.00001 0.00000 0.00026 0.00026 -0.04605 D81 -1.83215 -0.00001 0.00000 -0.00143 -0.00143 -1.83358 D82 0.07009 0.00001 0.00000 -0.00143 -0.00143 0.06867 D83 2.42397 0.00000 0.00000 -0.00126 -0.00126 2.42270 D84 1.83197 0.00001 0.00000 -0.00085 -0.00085 1.83112 D85 -0.07027 -0.00001 0.00000 -0.00103 -0.00103 -0.07130 D86 -2.42425 0.00000 0.00000 -0.00054 -0.00054 -2.42479 D87 -1.62091 0.00005 0.00000 0.00055 0.00055 -1.62036 D88 -0.01622 0.00000 0.00000 -0.00038 -0.00038 -0.01660 D89 3.12391 -0.00001 0.00000 -0.00162 -0.00162 3.12229 D90 -0.38775 -0.00003 0.00000 0.00037 0.00037 -0.38738 D91 -0.27446 -0.00001 0.00000 0.00169 0.00169 -0.27277 D92 -0.79496 -0.00002 0.00000 -0.00029 -0.00029 -0.79525 D93 1.56034 -0.00001 0.00000 0.00253 0.00253 1.56287 D94 -2.05158 0.00002 0.00000 0.00052 0.00052 -2.05106 D95 -1.93822 -0.00002 0.00000 -0.00142 -0.00142 -1.93964 D96 -1.82493 0.00000 0.00000 -0.00010 -0.00010 -1.82503 D97 -2.34542 -0.00001 0.00000 -0.00208 -0.00208 -2.34750 D98 0.00987 0.00000 0.00000 0.00075 0.00074 0.01061 D99 2.68113 0.00003 0.00000 -0.00127 -0.00127 2.67987 D100 1.20523 -0.00001 0.00000 0.00014 0.00014 1.20537 D101 1.31852 0.00001 0.00000 0.00146 0.00146 1.31998 D102 0.79803 0.00000 0.00000 -0.00052 -0.00052 0.79751 D103 -3.12987 0.00001 0.00000 0.00231 0.00231 -3.12756 D104 -0.45860 0.00003 0.00000 0.00029 0.00029 -0.45831 D105 1.62101 -0.00005 0.00000 -0.00171 -0.00171 1.61930 D106 0.01632 0.00000 0.00000 -0.00010 -0.00010 0.01622 D107 -3.12373 0.00000 0.00000 0.00070 0.00070 -3.12304 D108 0.27439 0.00001 0.00000 0.00217 0.00217 0.27656 D109 0.38785 0.00003 0.00000 0.00112 0.00112 0.38897 D110 0.79531 0.00002 0.00000 0.00007 0.00007 0.79538 D111 -1.56071 0.00001 0.00000 0.00206 0.00206 -1.55865 D112 2.05253 -0.00002 0.00000 -0.00318 -0.00319 2.04935 D113 1.82494 0.00000 0.00000 0.00069 0.00069 1.82563 D114 1.93840 0.00002 0.00000 -0.00036 -0.00036 1.93804 D115 2.34587 0.00001 0.00000 -0.00142 -0.00141 2.34445 D116 -0.01016 0.00000 0.00000 0.00058 0.00058 -0.00958 D117 -2.68010 -0.00003 0.00000 -0.00467 -0.00467 -2.68477 D118 -1.31860 -0.00001 0.00000 -0.00033 -0.00033 -1.31892 D119 -1.20514 0.00001 0.00000 -0.00138 -0.00138 -1.20652 D120 -0.79767 0.00000 0.00000 -0.00243 -0.00243 -0.80010 D121 3.12949 0.00000 0.00000 -0.00044 -0.00044 3.12905 D122 0.45955 -0.00004 0.00000 -0.00568 -0.00568 0.45386 D123 -0.47264 -0.00001 0.00000 0.00185 0.00185 -0.47079 D124 -0.00018 0.00000 0.00000 0.00151 0.00151 0.00134 D125 -0.47908 -0.00003 0.00000 0.00299 0.00300 -0.47608 D126 -2.32362 -0.00001 0.00000 -0.00078 -0.00078 -2.32440 D127 1.32204 -0.00003 0.00000 0.00131 0.00131 1.32335 D128 -0.00006 0.00000 0.00000 0.00175 0.00175 0.00169 D129 0.47241 0.00001 0.00000 0.00142 0.00142 0.47382 D130 -0.00649 -0.00002 0.00000 0.00289 0.00290 -0.00360 D131 -1.85103 0.00000 0.00000 -0.00088 -0.00088 -1.85191 D132 1.79463 -0.00002 0.00000 0.00121 0.00121 1.79584 D133 0.00628 0.00002 0.00000 0.00249 0.00249 0.00877 D134 0.47875 0.00003 0.00000 0.00215 0.00215 0.48090 D135 -0.00015 0.00000 0.00000 0.00363 0.00363 0.00348 D136 -1.84469 0.00002 0.00000 -0.00014 -0.00014 -1.84484 D137 1.80097 0.00000 0.00000 0.00195 0.00195 1.80292 D138 1.85114 -0.00001 0.00000 0.00185 0.00185 1.85299 D139 2.32361 0.00001 0.00000 0.00151 0.00151 2.32512 D140 1.84471 -0.00002 0.00000 0.00299 0.00299 1.84771 D141 0.00017 0.00000 0.00000 -0.00078 -0.00078 -0.00061 D142 -2.63735 -0.00002 0.00000 0.00131 0.00131 -2.63604 D143 -1.79590 0.00002 0.00000 0.00739 0.00739 -1.78851 D144 -1.32343 0.00004 0.00000 0.00705 0.00705 -1.31638 D145 -1.80233 0.00000 0.00000 0.00853 0.00853 -1.79379 D146 2.63631 0.00003 0.00000 0.00476 0.00476 2.64108 D147 -0.00121 0.00000 0.00000 0.00685 0.00685 0.00564 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007874 0.001800 NO RMS Displacement 0.001539 0.001200 NO Predicted change in Energy=-3.423688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.099066 2.068903 -0.000818 2 6 0 -0.165224 2.724786 0.800144 3 6 0 0.238454 2.128239 2.104041 4 6 0 0.237021 0.606171 2.102073 5 6 0 -0.163766 0.013782 0.795046 6 6 0 -1.098785 0.672180 -0.003229 7 1 0 -1.705942 2.626227 -0.728826 8 1 0 -0.004184 3.810285 0.697239 9 1 0 1.249536 2.511801 2.410726 10 1 0 1.246364 0.219973 2.411048 11 1 0 -0.006498 -1.072332 0.691348 12 1 0 -1.705594 0.116741 -0.732692 13 1 0 -0.493042 0.236298 2.875635 14 1 0 -0.488348 2.497497 2.881015 15 6 0 2.630434 0.226847 0.430670 16 8 0 3.282230 1.366553 0.943421 17 6 0 2.632102 2.506522 0.428353 18 6 0 1.500920 2.071868 -0.434921 19 6 0 1.499111 0.661711 -0.433404 20 1 0 1.142671 2.713985 -1.242882 21 1 0 1.143368 0.019747 -1.242926 22 8 0 3.093278 3.585340 0.764800 23 8 0 3.090049 -0.852243 0.768291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394197 0.000000 3 C 2.494577 1.489622 0.000000 4 C 2.889094 2.518998 1.522070 0.000000 5 C 2.394098 2.711009 2.519162 1.489924 0.000000 6 C 1.396725 2.393771 2.889447 2.494199 1.394629 7 H 1.099502 2.172849 3.471859 3.983682 3.394902 8 H 2.172202 1.102194 2.206183 3.506863 3.801114 9 H 3.395237 2.154271 1.124039 2.179880 3.293621 10 H 3.838839 3.295706 2.179820 1.124005 2.154633 11 H 3.397080 3.801991 3.507044 2.206086 1.102329 12 H 2.171278 3.394735 3.984031 3.471194 2.172974 13 H 3.464057 3.256947 2.170227 1.126143 2.118204 14 H 2.976850 2.118041 1.126180 2.170259 3.259672 15 C 4.181928 3.767216 3.483825 2.943790 2.825902 16 O 4.536589 3.708134 3.345411 3.345736 3.704982 17 C 3.781179 2.830353 2.946283 3.485554 3.763654 18 C 2.635978 2.174332 2.836076 3.190931 2.918855 19 C 2.986276 2.923684 3.190391 2.832772 2.166578 20 H 2.642771 2.425831 3.516049 4.056082 3.626434 21 H 3.281826 3.633701 4.057931 3.514879 2.421149 22 O 4.523440 3.370406 3.473720 4.338427 4.833764 23 O 5.164621 4.836626 4.335793 3.470693 3.367199 6 7 8 9 10 6 C 0.000000 7 H 2.171044 0.000000 8 H 3.396544 2.516274 0.000000 9 H 3.837446 4.313320 2.488757 0.000000 10 H 3.396019 4.936089 4.170294 2.291830 0.000000 11 H 2.172291 4.310956 4.882621 4.168919 2.489394 12 H 1.099475 2.509489 4.310657 4.934590 4.313677 13 H 2.974016 4.491662 4.213998 2.903555 1.800456 14 H 3.467460 3.811832 2.593590 1.800450 2.901243 15 C 3.780696 5.089756 4.455704 3.323931 2.416112 16 O 4.535591 5.409718 4.102797 2.756160 2.759225 17 C 4.179784 4.491327 2.953320 2.416882 3.328612 18 C 2.983949 3.267669 2.563048 2.890404 3.404974 19 C 2.633291 3.770804 3.667665 3.402087 2.889623 20 H 3.275642 2.895955 2.506236 3.660758 4.425161 21 H 2.643817 3.895717 4.410136 4.423887 3.660905 22 O 5.162341 5.116965 3.106354 2.694614 4.176951 23 O 4.523874 6.110863 5.596293 4.171554 2.692113 11 12 13 14 15 11 H 0.000000 12 H 2.515693 0.000000 13 H 2.592363 3.808490 0.000000 14 H 4.215507 4.495394 2.261210 0.000000 15 C 2.951141 4.490732 3.966617 4.570213 0.000000 16 O 4.102125 5.408306 4.389032 4.387546 1.409497 17 C 4.454163 5.086716 4.572705 3.968985 2.279677 18 C 3.664257 3.767349 4.278432 3.890216 2.330054 19 C 2.557114 3.264460 3.885794 4.278491 1.488497 20 H 4.404319 3.888262 5.077073 4.440002 3.346650 21 H 2.501249 2.895916 4.437035 5.080220 2.248372 22 O 5.595348 6.107605 5.341667 4.299979 3.406662 23 O 3.105313 5.117624 4.297018 5.337536 1.220520 16 17 18 19 20 16 O 0.000000 17 C 1.409784 0.000000 18 C 2.360161 1.487863 0.000000 19 C 2.360501 2.330155 1.410159 0.000000 20 H 3.342634 2.248215 1.092455 2.234755 0.000000 21 H 3.341965 3.345677 2.234260 1.092702 2.694238 22 O 2.233970 1.220545 2.503105 3.539021 2.931709 23 O 2.233978 3.406842 3.538852 2.503440 4.533771 21 22 23 21 H 0.000000 22 O 4.532833 0.000000 23 O 2.931711 4.437585 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 2.307203 -0.698258 -0.662254 2 6 0 1.372951 -1.355125 0.137422 3 6 0 0.966287 -0.758627 1.440414 4 6 0 0.965604 0.763441 1.437844 5 6 0 1.367728 1.355872 0.131247 6 6 0 2.304981 0.698462 -0.665219 7 1 0 2.916057 -1.255024 -1.389036 8 1 0 1.213592 -2.440888 0.034682 9 1 0 -0.044767 -1.143475 1.745578 10 1 0 -0.044785 1.148354 1.744997 11 1 0 1.209120 2.441725 0.026858 12 1 0 2.912222 1.254458 -1.393898 13 1 0 1.693871 1.134636 2.212466 14 1 0 1.692316 -1.126566 2.218735 15 6 0 -1.425567 1.138772 -0.237664 16 8 0 -2.076622 -0.001638 0.274461 17 6 0 -1.424057 -1.140904 -0.239080 18 6 0 -0.292055 -0.705015 -1.100654 19 6 0 -0.292212 0.705144 -1.099694 20 1 0 0.068423 -1.346951 -1.907767 21 1 0 0.063976 1.347283 -1.908881 22 8 0 -1.884287 -2.220230 0.097032 23 8 0 -1.887241 2.217354 0.098769 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199150 0.8810317 0.6755606 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 470.5690230443 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) = -0.504181128558E-01 A.U. after 13 cycles Convg = 0.4508D-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 0.000009534 0.000027076 0.000003087 2 6 0.000135620 -0.000055352 -0.000169382 3 6 0.000006714 0.000014331 -0.000005143 4 6 0.000019093 -0.000012988 -0.000047129 5 6 -0.000244771 -0.000019758 0.000121711 6 6 0.000018368 -0.000113798 0.000066109 7 1 0.000003279 0.000005983 0.000007186 8 1 -0.000033900 0.000015549 0.000028222 9 1 0.000003389 0.000001226 0.000000366 10 1 -0.000000574 -0.000000324 -0.000000487 11 1 0.000024009 0.000033738 -0.000004756 12 1 -0.000014424 0.000021791 -0.000009025 13 1 -0.000005663 -0.000003287 -0.000000750 14 1 0.000000605 0.000000280 -0.000005517 15 6 -0.000003975 0.000038062 -0.000071968 16 8 0.000008317 0.000005135 0.000005977 17 6 0.000031297 -0.000011728 0.000002376 18 6 -0.000122268 -0.000042026 0.000152829 19 6 0.000145416 0.000100050 -0.000094911 20 1 -0.000003916 -0.000008322 -0.000011083 21 1 0.000032198 0.000016567 0.000003477 22 8 -0.000001332 -0.000001131 0.000012674 23 8 -0.000007015 -0.000011072 0.000016135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244771 RMS 0.000059212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066476 RMS 0.000013366 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03845 0.00015 0.00211 0.00431 0.00500 Eigenvalues --- 0.00578 0.00747 0.00829 0.00882 0.00908 Eigenvalues --- 0.01018 0.01348 0.01394 0.01507 0.01657 Eigenvalues --- 0.01678 0.01805 0.01917 0.01945 0.02199 Eigenvalues --- 0.02335 0.02738 0.02872 0.03111 0.03248 Eigenvalues --- 0.03413 0.03738 0.03950 0.03982 0.05223 Eigenvalues --- 0.05400 0.05892 0.05933 0.06384 0.07687 Eigenvalues --- 0.09353 0.10113 0.10467 0.11033 0.15380 Eigenvalues --- 0.23089 0.23854 0.25135 0.25939 0.27244 Eigenvalues --- 0.27520 0.29400 0.29896 0.30038 0.31140 Eigenvalues --- 0.32924 0.33714 0.34290 0.36066 0.36170 Eigenvalues --- 0.37160 0.37211 0.39559 0.43365 0.54005 Eigenvalues --- 0.64432 1.17079 1.17840 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R24 R8 1 0.37414 0.36410 0.21769 0.21019 0.18337 R18 R4 R20 D146 D142 1 0.17727 0.14352 0.13960 0.12935 -0.12638 RFO step: Lambda0=1.740134616D-08 Lambda=-3.66040682D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00160825 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 -0.00002 0.00000 0.00046 0.00046 2.63511 R2 2.63943 0.00002 0.00000 0.00002 0.00002 2.63945 R3 2.07776 0.00000 0.00000 -0.00003 -0.00003 2.07773 R4 4.98128 -0.00001 0.00000 -0.00400 -0.00400 4.97728 R5 2.81498 0.00000 0.00000 0.00035 0.00035 2.81532 R6 2.08284 0.00001 0.00000 0.00017 0.00017 2.08302 R7 4.10889 -0.00004 0.00000 -0.00891 -0.00891 4.09998 R8 4.58416 -0.00003 0.00000 -0.00540 -0.00540 4.57876 R9 2.87630 0.00000 0.00000 0.00001 0.00002 2.87631 R10 2.12413 0.00000 0.00000 -0.00003 -0.00003 2.12410 R11 2.12817 0.00000 0.00000 -0.00006 -0.00006 2.12811 R12 2.81555 -0.00004 0.00000 -0.00035 -0.00035 2.81520 R13 2.12406 0.00000 0.00000 0.00002 0.00002 2.12408 R14 2.12810 0.00000 0.00000 0.00006 0.00006 2.12816 R15 2.63547 -0.00006 0.00000 -0.00049 -0.00050 2.63497 R16 2.08310 -0.00003 0.00000 -0.00017 -0.00017 2.08293 R17 4.09424 0.00007 0.00000 0.00861 0.00861 4.10285 R18 4.57531 0.00004 0.00000 0.00377 0.00377 4.57908 R19 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R20 4.97620 0.00003 0.00000 0.00498 0.00498 4.98118 R21 4.84346 -0.00001 0.00000 -0.00601 -0.00601 4.83745 R22 4.56725 -0.00002 0.00000 -0.00250 -0.00250 4.56475 R23 4.56579 0.00000 0.00000 0.00237 0.00237 4.56816 R24 4.83224 0.00003 0.00000 0.00642 0.00642 4.83867 R25 2.66356 -0.00001 0.00000 0.00032 0.00032 2.66388 R26 2.81285 -0.00003 0.00000 -0.00063 -0.00063 2.81222 R27 2.30645 0.00001 0.00000 0.00003 0.00003 2.30648 R28 2.66411 -0.00002 0.00000 -0.00032 -0.00032 2.66379 R29 2.81165 0.00002 0.00000 0.00063 0.00063 2.81229 R30 2.30650 0.00000 0.00000 -0.00003 -0.00003 2.30646 R31 2.66481 -0.00005 0.00000 -0.00007 -0.00007 2.66474 R32 2.06444 0.00002 0.00000 0.00025 0.00025 2.06469 R33 2.06491 -0.00003 0.00000 -0.00025 -0.00025 2.06465 A1 2.06155 0.00000 0.00000 -0.00002 -0.00002 2.06153 A2 2.10788 -0.00001 0.00000 -0.00028 -0.00028 2.10760 A3 2.10117 0.00000 0.00000 0.00028 0.00028 2.10145 A4 1.57144 0.00001 0.00000 0.00209 0.00209 1.57353 A5 2.02062 0.00000 0.00000 -0.00053 -0.00053 2.02009 A6 2.08977 -0.00001 0.00000 -0.00057 -0.00057 2.08920 A7 2.10312 0.00001 0.00000 -0.00043 -0.00043 2.10269 A8 1.44566 0.00001 0.00000 0.00043 0.00043 1.44610 A9 2.02254 -0.00001 0.00000 -0.00068 -0.00068 2.02186 A10 1.74090 0.00000 0.00000 0.00166 0.00166 1.74256 A11 2.20099 0.00001 0.00000 0.00244 0.00244 2.20343 A12 1.41717 0.00001 0.00000 0.00125 0.00125 1.41842 A13 1.98131 -0.00001 0.00000 0.00002 0.00002 1.98134 A14 1.92403 0.00000 0.00000 0.00002 0.00002 1.92404 A15 1.87308 0.00001 0.00000 0.00006 0.00006 1.87315 A16 1.92030 0.00001 0.00000 -0.00009 -0.00009 1.92021 A17 1.90516 0.00000 0.00000 -0.00001 -0.00001 1.90515 A18 1.85500 -0.00001 0.00000 -0.00001 0.00000 1.85499 A19 1.98120 0.00001 0.00000 -0.00006 -0.00006 1.98115 A20 1.92026 -0.00001 0.00000 0.00007 0.00007 1.92033 A21 1.90516 0.00001 0.00000 0.00003 0.00003 1.90519 A22 1.92420 0.00001 0.00000 -0.00001 -0.00001 1.92419 A23 1.87299 -0.00002 0.00000 -0.00005 -0.00005 1.87294 A24 1.85509 0.00000 0.00000 0.00001 0.00001 1.85510 A25 2.08837 0.00002 0.00000 0.00056 0.00055 2.08892 A26 2.02183 -0.00001 0.00000 0.00063 0.00063 2.02246 A27 1.74369 -0.00002 0.00000 -0.00213 -0.00213 1.74156 A28 2.20459 -0.00003 0.00000 -0.00274 -0.00274 2.20184 A29 2.10245 0.00000 0.00000 0.00031 0.00031 2.10276 A30 1.44949 0.00000 0.00000 0.00001 0.00001 1.44950 A31 1.41640 0.00000 0.00000 -0.00096 -0.00096 1.41545 A32 2.06149 -0.00001 0.00000 -0.00001 -0.00001 2.06148 A33 2.10159 -0.00001 0.00000 -0.00027 -0.00027 2.10132 A34 1.57525 -0.00002 0.00000 -0.00212 -0.00212 1.57314 A35 2.10748 0.00002 0.00000 0.00036 0.00036 2.10784 A36 2.01983 0.00001 0.00000 0.00128 0.00128 2.02111 A37 1.86505 0.00000 0.00000 0.00042 0.00042 1.86546 A38 1.86306 0.00000 0.00000 0.00001 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0.00098 0.00097 1.87509 A58 1.56282 0.00000 0.00000 -0.00081 -0.00081 1.56201 A59 2.31452 0.00001 0.00000 0.00152 0.00152 2.31604 A60 1.30307 0.00000 0.00000 0.00152 0.00152 1.30458 A61 1.86762 0.00000 0.00000 -0.00028 -0.00028 1.86734 A62 2.10217 0.00001 0.00000 -0.00032 -0.00032 2.10185 A63 2.19956 -0.00001 0.00000 -0.00066 -0.00066 2.19890 A64 1.73841 0.00001 0.00000 0.00067 0.00067 1.73908 A65 1.87617 -0.00001 0.00000 -0.00095 -0.00095 1.87522 A66 0.86316 -0.00002 0.00000 -0.00111 -0.00111 0.86205 A67 2.28651 -0.00001 0.00000 -0.00021 -0.00021 2.28630 A68 1.56826 0.00001 0.00000 -0.00128 -0.00128 1.56699 A69 1.37166 0.00000 0.00000 -0.00073 -0.00073 1.37092 A70 1.56486 0.00001 0.00000 0.00148 0.00148 1.56634 A71 2.31768 -0.00002 0.00000 -0.00156 -0.00156 2.31611 A72 1.30339 0.00000 0.00000 -0.00213 -0.00213 1.30126 A73 1.86690 0.00000 0.00000 0.00030 0.00030 1.86720 A74 2.10118 -0.00001 0.00000 0.00031 0.00031 2.10149 A75 2.19830 0.00001 0.00000 0.00070 0.00069 2.19899 D1 -0.59841 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-0.00170 -0.00170 -1.01350 D57 -0.92077 0.00000 0.00000 -0.00106 -0.00106 -0.92183 D58 1.53022 0.00000 0.00000 0.00057 0.00057 1.53080 D59 -1.21880 -0.00002 0.00000 -0.00348 -0.00348 -1.22228 D60 -3.02503 0.00000 0.00000 -0.00168 -0.00168 -3.02672 D61 -2.93400 0.00000 0.00000 -0.00104 -0.00104 -2.93504 D62 -1.45833 0.00001 0.00000 0.00470 0.00470 -1.45363 D63 0.73988 0.00002 0.00000 0.00468 0.00468 0.74455 D64 2.76435 0.00000 0.00000 0.00462 0.00462 2.76897 D65 0.60090 0.00000 0.00000 -0.00122 -0.00122 0.59968 D66 -2.71003 -0.00001 0.00000 -0.00072 -0.00072 -2.71075 D67 -2.95159 0.00002 0.00000 0.00310 0.00310 -2.94849 D68 0.02066 0.00002 0.00000 0.00360 0.00360 0.02426 D69 -1.63494 0.00002 0.00000 0.00187 0.00187 -1.63307 D70 1.33731 0.00002 0.00000 0.00237 0.00238 1.33968 D71 0.87010 0.00000 0.00000 -0.00163 -0.00163 0.86847 D72 -1.07287 -0.00001 0.00000 -0.00194 -0.00194 -1.07480 D73 2.67934 0.00000 0.00000 0.00076 0.00076 2.68010 D74 1.96292 0.00002 0.00000 -0.00110 -0.00110 1.96182 D75 -0.00252 0.00001 0.00000 -0.00023 -0.00023 -0.00275 D76 -2.21616 0.00001 0.00000 -0.00139 -0.00139 -2.21755 D77 -1.43374 -0.00002 0.00000 -0.00037 -0.00037 -1.43410 D78 -2.15016 0.00000 0.00000 -0.00222 -0.00222 -2.15238 D79 2.16759 -0.00001 0.00000 -0.00136 -0.00136 2.16623 D80 -0.04605 -0.00001 0.00000 -0.00251 -0.00251 -0.04856 D81 -1.83358 0.00000 0.00000 -0.00382 -0.00382 -1.83740 D82 0.06867 0.00000 0.00000 -0.00392 -0.00391 0.06475 D83 2.42270 0.00000 0.00000 -0.00405 -0.00405 2.41865 D84 1.83112 0.00002 0.00000 -0.00381 -0.00381 1.82731 D85 -0.07130 0.00000 0.00000 -0.00393 -0.00393 -0.07523 D86 -2.42479 0.00001 0.00000 -0.00408 -0.00408 -2.42887 D87 -1.62036 0.00000 0.00000 -0.00047 -0.00047 -1.62083 D88 -0.01660 0.00000 0.00000 0.00065 0.00065 -0.01595 D89 3.12229 0.00000 0.00000 0.00070 0.00070 3.12299 D90 -0.38738 0.00001 0.00000 0.00222 0.00222 -0.38516 D91 -0.27277 -0.00001 0.00000 0.00320 0.00319 -0.26958 D92 -0.79525 0.00002 0.00000 0.00252 0.00252 -0.79273 D93 1.56287 0.00000 0.00000 0.00154 0.00154 1.56441 D94 -2.05106 0.00001 0.00000 0.00417 0.00417 -2.04689 D95 -1.93964 0.00000 0.00000 -0.00115 -0.00114 -1.94079 D96 -1.82503 -0.00001 0.00000 -0.00017 -0.00017 -1.82520 D97 -2.34750 0.00001 0.00000 -0.00085 -0.00084 -2.34835 D98 0.01061 0.00000 0.00000 -0.00182 -0.00182 0.00879 D99 2.67987 0.00000 0.00000 0.00081 0.00081 2.68068 D100 1.20537 0.00000 0.00000 -0.00121 -0.00121 1.20416 D101 1.31998 -0.00002 0.00000 -0.00023 -0.00024 1.31975 D102 0.79751 0.00001 0.00000 -0.00091 -0.00091 0.79660 D103 -3.12756 -0.00001 0.00000 -0.00189 -0.00189 -3.12945 D104 -0.45831 0.00000 0.00000 0.00075 0.00074 -0.45756 D105 1.61930 0.00000 0.00000 -0.00104 -0.00105 1.61826 D106 0.01622 0.00001 0.00000 0.00072 0.00072 0.01693 D107 -3.12304 0.00001 0.00000 0.00086 0.00086 -3.12217 D108 0.27656 0.00000 0.00000 0.00337 0.00337 0.27993 D109 0.38897 0.00000 0.00000 0.00234 0.00234 0.39131 D110 0.79538 0.00000 0.00000 0.00254 0.00254 0.79793 D111 -1.55865 -0.00001 0.00000 0.00132 0.00132 -1.55733 D112 2.04935 0.00001 0.00000 0.00389 0.00389 2.05324 D113 1.82563 0.00000 0.00000 0.00019 0.00019 1.82582 D114 1.93804 0.00001 0.00000 -0.00085 -0.00085 1.93719 D115 2.34445 0.00001 0.00000 -0.00064 -0.00064 2.34381 D116 -0.00958 -0.00001 0.00000 -0.00187 -0.00187 -0.01144 D117 -2.68477 0.00001 0.00000 0.00070 0.00070 -2.68406 D118 -1.31892 0.00000 0.00000 0.00000 0.00000 -1.31892 D119 -1.20652 0.00001 0.00000 -0.00103 -0.00104 -1.20755 D120 -0.80010 0.00001 0.00000 -0.00083 -0.00083 -0.80093 D121 3.12905 -0.00001 0.00000 -0.00205 -0.00205 3.12700 D122 0.45386 0.00001 0.00000 0.00052 0.00052 0.45438 D123 -0.47079 0.00001 0.00000 0.00129 0.00129 -0.46950 D124 0.00134 -0.00001 0.00000 0.00012 0.00012 0.00146 D125 -0.47608 0.00000 0.00000 0.00240 0.00240 -0.47368 D126 -2.32440 0.00000 0.00000 0.00080 0.00080 -2.32360 D127 1.32335 0.00000 0.00000 -0.00188 -0.00188 1.32147 D128 0.00169 0.00000 0.00000 0.00227 0.00227 0.00396 D129 0.47382 -0.00001 0.00000 0.00111 0.00111 0.47493 D130 -0.00360 0.00000 0.00000 0.00338 0.00338 -0.00022 D131 -1.85191 -0.00001 0.00000 0.00178 0.00178 -1.85013 D132 1.79584 -0.00001 0.00000 -0.00090 -0.00090 1.79494 D133 0.00877 0.00000 0.00000 0.00328 0.00328 0.01205 D134 0.48090 -0.00001 0.00000 0.00212 0.00212 0.48302 D135 0.00348 0.00000 0.00000 0.00439 0.00439 0.00787 D136 -1.84484 0.00000 0.00000 0.00279 0.00280 -1.84204 D137 1.80292 -0.00001 0.00000 0.00011 0.00011 1.80303 D138 1.85299 0.00001 0.00000 0.00267 0.00267 1.85566 D139 2.32512 0.00000 0.00000 0.00151 0.00150 2.32663 D140 1.84771 0.00001 0.00000 0.00378 0.00378 1.85148 D141 -0.00061 0.00000 0.00000 0.00218 0.00218 0.00157 D142 -2.63604 0.00000 0.00000 -0.00050 -0.00050 -2.63654 D143 -1.78851 0.00000 0.00000 0.00004 0.00004 -1.78846 D144 -1.31638 -0.00001 0.00000 -0.00112 -0.00112 -1.31750 D145 -1.79379 0.00000 0.00000 0.00115 0.00115 -1.79264 D146 2.64108 -0.00001 0.00000 -0.00045 -0.00044 2.64063 D147 0.00564 -0.00001 0.00000 -0.00313 -0.00313 0.00252 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.007190 0.001800 NO RMS Displacement 0.001608 0.001200 NO Predicted change in Energy=-1.821458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098048 2.068705 -0.001053 2 6 0 -0.162118 2.723273 0.798969 3 6 0 0.240019 2.126500 2.103448 4 6 0 0.235367 0.604429 2.102334 5 6 0 -0.167061 0.012307 0.795900 6 6 0 -1.100166 0.671970 -0.003110 7 1 0 -1.704435 2.627141 -0.728594 8 1 0 -0.001976 3.809141 0.697590 9 1 0 1.251864 2.507996 2.410144 10 1 0 1.243972 0.216189 2.411195 11 1 0 -0.009269 -1.073508 0.690839 12 1 0 -1.707884 0.117642 -0.732677 13 1 0 -0.495297 0.236491 2.876298 14 1 0 -0.486104 2.497713 2.880079 15 6 0 2.631348 0.229119 0.431632 16 8 0 3.282632 1.369768 0.943399 17 6 0 2.631812 2.508779 0.427550 18 6 0 1.499890 2.072608 -0.434565 19 6 0 1.500429 0.662489 -0.433151 20 1 0 1.141438 2.713676 -1.243445 21 1 0 1.144529 0.019457 -1.241575 22 8 0 3.092724 3.588286 0.762082 23 8 0 3.091428 -0.849288 0.770862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394438 0.000000 3 C 2.494531 1.489804 0.000000 4 C 2.889002 2.519178 1.522079 0.000000 5 C 2.393876 2.710972 2.518969 1.489740 0.000000 6 C 1.396738 2.393973 2.889522 2.494215 1.394366 7 H 1.099488 2.172886 3.471600 3.983510 3.394843 8 H 2.172232 1.102285 2.205964 3.507110 3.801692 9 H 3.395427 2.154431 1.124025 2.179812 3.293568 10 H 3.838725 3.295729 2.179890 1.124015 2.154474 11 H 3.396712 3.801394 3.506802 2.206272 1.102239 12 H 2.171134 3.394797 3.984149 3.471379 2.172966 13 H 3.464024 3.257359 2.170282 1.126174 2.118030 14 H 2.976481 2.118222 1.126147 2.170237 3.259268 15 C 4.180871 3.762869 3.480442 2.944967 2.830334 16 O 4.535510 3.703935 3.343030 3.348835 3.710099 17 C 3.780108 2.826659 2.945411 3.489184 3.768520 18 C 2.633862 2.169618 2.834024 3.192245 2.921919 19 C 2.986006 2.920446 3.188463 2.834156 2.171135 20 H 2.640989 2.422974 3.515540 4.057601 3.628842 21 H 3.281381 3.630670 4.055484 3.514328 2.423144 22 O 4.522617 3.368026 3.474767 4.343290 4.838901 23 O 5.163549 4.832135 4.331470 3.470330 3.370567 6 7 8 9 10 6 C 0.000000 7 H 2.171212 0.000000 8 H 3.396887 2.515848 0.000000 9 H 3.837555 4.313418 2.489565 0.000000 10 H 3.395820 4.935998 4.171107 2.291821 0.000000 11 H 2.172169 4.310822 4.882659 4.168170 2.488686 12 H 1.099486 2.509505 4.310794 4.934696 4.313595 13 H 2.974307 4.491377 4.213545 2.903379 1.800497 14 H 3.467447 3.810984 2.591811 1.800410 2.901442 15 C 3.782765 5.088777 4.452154 3.318247 2.417364 16 O 4.537809 5.408085 4.098732 2.751531 2.764291 17 C 4.181745 4.489289 2.949695 2.415561 3.334205 18 C 2.984666 3.265220 2.559868 2.888503 3.407365 19 C 2.635928 3.770716 3.665680 3.398824 2.890546 20 H 3.275939 2.893364 2.505006 3.661039 4.427680 21 H 2.645416 3.896122 4.408689 4.420339 3.659416 22 O 5.164372 5.114553 3.103241 2.696646 4.184315 23 O 4.525783 6.110174 5.592447 4.164444 2.690544 11 12 13 14 15 11 H 0.000000 12 H 2.516054 0.000000 13 H 2.593945 3.809093 0.000000 14 H 4.215894 4.495497 2.261244 0.000000 15 C 2.955822 4.494105 3.968924 4.567265 0.000000 16 O 4.107310 5.411312 4.392399 4.384787 1.409665 17 C 4.458410 5.088873 4.575858 3.966916 2.279664 18 C 3.666353 3.768366 4.279476 3.887384 2.330009 19 C 2.560513 3.268004 3.888039 4.276897 1.488165 20 H 4.405490 3.888305 5.078152 4.438354 3.346451 21 H 2.502009 2.899117 4.437681 5.078262 2.248157 22 O 5.599979 6.109461 5.345871 4.299217 3.406768 23 O 3.109823 5.121423 4.298415 5.333848 1.220538 16 17 18 19 20 16 O 0.000000 17 C 1.409615 0.000000 18 C 2.360283 1.488198 0.000000 19 C 2.360377 2.330155 1.410119 0.000000 20 H 3.342616 2.248426 1.092585 2.234461 0.000000 21 H 3.341995 3.345850 2.234496 1.092568 2.694221 22 O 2.234001 1.220527 2.503270 3.538965 2.931654 23 O 2.233951 3.406718 3.538858 2.503277 4.533718 21 22 23 21 H 0.000000 22 O 4.532840 0.000000 23 O 2.931729 4.437582 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 2.303896 -0.706758 -0.660914 2 6 0 1.365274 -1.357405 0.139152 3 6 0 0.962162 -0.756553 1.441455 4 6 0 0.969942 0.765498 1.436552 5 6 0 1.375791 1.353528 0.129328 6 6 0 2.308887 0.689960 -0.666452 7 1 0 2.910363 -1.268252 -1.386031 8 1 0 1.203074 -2.443193 0.040211 9 1 0 -0.050981 -1.135206 1.747388 10 1 0 -0.038384 1.156575 1.742735 11 1 0 1.220407 2.439399 0.021292 12 1 0 2.918973 1.241217 -1.396369 13 1 0 1.700053 1.133871 2.210832 14 1 0 1.686208 -1.127311 2.220239 15 6 0 -1.422438 1.141543 -0.239137 16 8 0 -2.076927 0.003514 0.274370 17 6 0 -1.427578 -1.138114 -0.237533 18 6 0 -0.293309 -0.706419 -1.098815 19 6 0 -0.290953 0.703697 -1.100919 20 1 0 0.065192 -1.350239 -1.905484 21 1 0 0.067631 1.343976 -1.910342 22 8 0 -1.891270 -2.215835 0.098911 23 8 0 -1.880874 2.221735 0.096622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200242 0.8808832 0.6754432 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 470.5610908668 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) = -0.504192030562E-01 A.U. after 12 cycles Convg = 0.6828D-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 0.000000266 0.000040020 0.000031259 2 6 -0.000105275 0.000015484 0.000044677 3 6 0.000011562 0.000000799 -0.000013391 4 6 0.000014804 -0.000009356 -0.000024168 5 6 0.000013387 0.000018819 -0.000039784 6 6 0.000010183 -0.000029990 0.000017517 7 1 -0.000004106 -0.000012193 -0.000007936 8 1 0.000014281 -0.000014372 -0.000013701 9 1 -0.000000269 0.000004975 0.000008864 10 1 0.000001690 0.000001876 -0.000007252 11 1 -0.000005707 0.000004346 0.000029069 12 1 0.000003625 0.000001910 -0.000001357 13 1 0.000005602 -0.000000320 0.000000534 14 1 -0.000009990 0.000000111 -0.000005715 15 6 0.000032544 0.000001864 -0.000046510 16 8 0.000006027 -0.000002121 0.000003333 17 6 -0.000001698 -0.000029394 -0.000006776 18 6 0.000014500 -0.000021790 0.000006309 19 6 -0.000038776 0.000024447 0.000028290 20 1 0.000066247 -0.000011403 -0.000034761 21 1 -0.000014180 0.000010326 0.000002518 22 8 -0.000008803 0.000003788 0.000015853 23 8 -0.000005917 0.000002176 0.000013128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105275 RMS 0.000023160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026707 RMS 0.000006065 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03834 0.00042 0.00212 0.00457 0.00498 Eigenvalues --- 0.00596 0.00761 0.00831 0.00905 0.00908 Eigenvalues --- 0.01044 0.01347 0.01397 0.01508 0.01656 Eigenvalues --- 0.01678 0.01821 0.01925 0.01948 0.02197 Eigenvalues --- 0.02340 0.02739 0.02872 0.03114 0.03249 Eigenvalues --- 0.03415 0.03740 0.03950 0.03982 0.05225 Eigenvalues --- 0.05403 0.05893 0.05933 0.06384 0.07687 Eigenvalues --- 0.09353 0.10113 0.10467 0.11034 0.15381 Eigenvalues --- 0.23089 0.23855 0.25135 0.25939 0.27245 Eigenvalues --- 0.27526 0.29400 0.29897 0.30042 0.31142 Eigenvalues --- 0.32924 0.33715 0.34296 0.36067 0.36171 Eigenvalues --- 0.37161 0.37215 0.39560 0.43369 0.54007 Eigenvalues --- 0.64438 1.17080 1.17840 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R24 R8 1 0.37243 0.36526 0.21617 0.21172 0.18196 R18 R4 R20 D146 D142 1 0.17622 0.14184 0.14054 0.13045 -0.12662 RFO step: Lambda0=8.447038322D-09 Lambda=-1.43691371D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283259 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63511 -0.00002 0.00000 -0.00002 -0.00002 2.63509 R2 2.63945 0.00001 0.00000 -0.00001 -0.00001 2.63944 R3 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R4 4.97728 0.00001 0.00000 0.00177 0.00177 4.97905 R5 2.81532 -0.00001 0.00000 -0.00005 -0.00004 2.81528 R6 2.08302 -0.00001 0.00000 -0.00002 -0.00002 2.08300 R7 4.09998 0.00002 0.00000 0.00126 0.00125 4.10124 R8 4.57876 0.00003 0.00000 -0.00003 -0.00003 4.57873 R9 2.87631 0.00000 0.00000 -0.00002 -0.00001 2.87630 R10 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R11 2.12811 0.00000 0.00000 0.00002 0.00002 2.12813 R12 2.81520 -0.00002 0.00000 0.00005 0.00005 2.81526 R13 2.12408 0.00000 0.00000 0.00001 0.00002 2.12410 R14 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R15 2.63497 -0.00002 0.00000 0.00004 0.00005 2.63502 R16 2.08293 -0.00001 0.00000 0.00002 0.00003 2.08296 R17 4.10285 -0.00001 0.00000 -0.00072 -0.00073 4.10212 R18 4.57908 -0.00001 0.00000 0.00180 0.00180 4.58088 R19 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R20 4.98118 0.00000 0.00000 -0.00272 -0.00273 4.97845 R21 4.83745 0.00001 0.00000 0.00021 0.00021 4.83766 R22 4.56475 0.00000 0.00000 0.00248 0.00248 4.56723 R23 4.56816 -0.00001 0.00000 -0.00210 -0.00209 4.56606 R24 4.83867 0.00000 0.00000 -0.00048 -0.00048 4.83819 R25 2.66388 -0.00001 0.00000 -0.00003 -0.00003 2.66385 R26 2.81222 0.00000 0.00000 -0.00003 -0.00003 2.81219 R27 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30647 R28 2.66379 -0.00001 0.00000 0.00004 0.00004 2.66382 R29 2.81229 0.00000 0.00000 0.00003 0.00002 2.81231 R30 2.30646 0.00000 0.00000 0.00001 0.00001 2.30647 R31 2.66474 -0.00002 0.00000 0.00007 0.00007 2.66481 R32 2.06469 -0.00001 0.00000 0.00001 0.00002 2.06471 R33 2.06465 0.00000 0.00000 -0.00001 0.00000 2.06465 A1 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A2 2.10760 0.00000 0.00000 0.00005 0.00005 2.10765 A3 2.10145 0.00000 0.00000 -0.00001 -0.00001 2.10143 A4 1.57353 -0.00001 0.00000 0.00000 0.00000 1.57353 A5 2.02009 0.00000 0.00000 0.00026 0.00026 2.02035 A6 2.08920 0.00000 0.00000 -0.00026 -0.00025 2.08894 A7 2.10269 0.00000 0.00000 0.00004 0.00004 2.10273 A8 1.44610 0.00001 0.00000 0.00216 0.00216 1.44826 A9 2.02186 0.00000 0.00000 0.00036 0.00036 2.02222 A10 1.74256 -0.00001 0.00000 -0.00022 -0.00022 1.74234 A11 2.20343 -0.00001 0.00000 -0.00058 -0.00058 2.20285 A12 1.41842 0.00000 0.00000 -0.00207 -0.00207 1.41635 A13 1.98134 0.00000 0.00000 -0.00011 -0.00012 1.98122 A14 1.92404 0.00001 0.00000 0.00001 0.00000 1.92405 A15 1.87315 -0.00001 0.00000 -0.00008 -0.00008 1.87307 A16 1.92021 -0.00001 0.00000 0.00017 0.00018 1.92039 A17 1.90515 0.00001 0.00000 -0.00002 -0.00002 1.90513 A18 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 A19 1.98115 0.00000 0.00000 0.00016 0.00015 1.98130 A20 1.92033 0.00000 0.00000 -0.00017 -0.00017 1.92016 A21 1.90519 0.00000 0.00000 0.00000 0.00000 1.90519 A22 1.92419 0.00000 0.00000 -0.00001 -0.00001 1.92418 A23 1.87294 0.00000 0.00000 0.00007 0.00007 1.87301 A24 1.85510 0.00000 0.00000 -0.00005 -0.00005 1.85506 A25 2.08892 0.00000 0.00000 0.00027 0.00028 2.08920 A26 2.02246 -0.00001 0.00000 -0.00027 -0.00027 2.02219 A27 1.74156 0.00000 0.00000 0.00078 0.00077 1.74234 A28 2.20184 0.00000 0.00000 0.00096 0.00096 2.20280 A29 2.10276 0.00001 0.00000 0.00006 0.00006 2.10282 A30 1.44950 0.00000 0.00000 -0.00268 -0.00268 1.44682 A31 1.41545 0.00001 0.00000 0.00174 0.00174 1.41719 A32 2.06148 0.00000 0.00000 0.00005 0.00005 2.06153 A33 2.10132 0.00000 0.00000 0.00007 0.00007 2.10139 A34 1.57314 0.00000 0.00000 0.00003 0.00002 1.57316 A35 2.10784 0.00000 0.00000 -0.00018 -0.00017 2.10767 A36 2.02111 0.00000 0.00000 -0.00100 -0.00099 2.02012 A37 1.86546 0.00000 0.00000 -0.00190 -0.00191 1.86356 A38 1.86307 0.00000 0.00000 0.00145 0.00144 1.86450 A39 1.54299 0.00000 0.00000 -0.00643 -0.00643 1.53656 A40 1.61208 -0.00001 0.00000 0.00025 0.00024 1.61233 A41 1.55481 0.00000 0.00000 0.00447 0.00448 1.55929 A42 1.90332 0.00000 0.00000 -0.00007 -0.00007 1.90325 A43 2.02626 -0.00001 0.00000 0.00009 0.00009 2.02635 A44 2.35360 0.00000 0.00000 -0.00002 -0.00002 2.35358 A45 1.88353 -0.00001 0.00000 0.00002 0.00002 1.88355 A46 1.53393 0.00001 0.00000 0.00598 0.00598 1.53990 A47 1.61167 0.00000 0.00000 0.00059 0.00058 1.61225 A48 1.56185 0.00000 0.00000 -0.00497 -0.00497 1.55689 A49 1.90323 0.00001 0.00000 0.00006 0.00006 1.90329 A50 2.02641 0.00000 0.00000 -0.00009 -0.00009 2.02632 A51 2.35355 0.00000 0.00000 0.00003 0.00002 2.35357 A52 0.86258 -0.00001 0.00000 -0.00019 -0.00019 0.86238 A53 2.28539 -0.00001 0.00000 0.00044 0.00044 2.28583 A54 1.56953 0.00000 0.00000 -0.00168 -0.00168 1.56784 A55 1.36854 0.00001 0.00000 0.00175 0.00175 1.37029 A56 1.73695 0.00000 0.00000 0.00115 0.00115 1.73810 A57 1.87509 0.00000 0.00000 0.00022 0.00022 1.87531 A58 1.56201 0.00000 0.00000 0.00270 0.00270 1.56471 A59 2.31604 -0.00001 0.00000 0.00027 0.00026 2.31629 A60 1.30458 0.00001 0.00000 -0.00214 -0.00213 1.30245 A61 1.86734 0.00000 0.00000 -0.00014 -0.00014 1.86720 A62 2.10185 0.00000 0.00000 -0.00015 -0.00015 2.10170 A63 2.19890 0.00000 0.00000 -0.00002 -0.00002 2.19888 A64 1.73908 0.00001 0.00000 -0.00202 -0.00202 1.73706 A65 1.87522 0.00000 0.00000 -0.00024 -0.00025 1.87497 A66 0.86205 0.00000 0.00000 0.00034 0.00035 0.86240 A67 2.28630 0.00000 0.00000 -0.00117 -0.00118 2.28512 A68 1.56699 0.00001 0.00000 0.00167 0.00167 1.56865 A69 1.37092 0.00000 0.00000 -0.00117 -0.00117 1.36975 A70 1.56634 0.00000 0.00000 -0.00344 -0.00344 1.56290 A71 2.31611 0.00000 0.00000 -0.00022 -0.00023 2.31588 A72 1.30126 0.00000 0.00000 0.00272 0.00272 1.30398 A73 1.86720 0.00000 0.00000 0.00013 0.00013 1.86733 A74 2.10149 0.00000 0.00000 0.00020 0.00020 2.10170 A75 2.19899 -0.00001 0.00000 0.00001 0.00001 2.19900 D1 -0.59979 0.00000 0.00000 0.00003 0.00003 -0.59976 D2 2.94962 -0.00001 0.00000 -0.00048 -0.00048 2.94914 D3 1.63280 -0.00001 0.00000 0.00063 0.00062 1.63342 D4 2.71107 0.00000 0.00000 -0.00016 -0.00016 2.71091 D5 -0.02271 -0.00001 0.00000 -0.00067 -0.00067 -0.02338 D6 -1.33952 -0.00001 0.00000 0.00043 0.00043 -1.33910 D7 0.00101 0.00000 0.00000 -0.00130 -0.00130 -0.00029 D8 -2.97239 0.00000 0.00000 -0.00087 -0.00086 -2.97326 D9 -0.87107 0.00000 0.00000 -0.00203 -0.00203 -0.87310 D10 2.97396 0.00000 0.00000 -0.00110 -0.00110 2.97286 D11 0.00055 0.00000 0.00000 -0.00066 -0.00066 -0.00011 D12 2.10187 0.00000 0.00000 -0.00183 -0.00183 2.10005 D13 0.87355 0.00000 0.00000 -0.00141 -0.00141 0.87215 D14 -2.09985 0.00000 0.00000 -0.00097 -0.00097 -2.10083 D15 0.00147 0.00000 0.00000 -0.00214 -0.00214 -0.00067 D16 -2.67964 0.00000 0.00000 -0.00012 -0.00012 -2.67976 D17 -1.96958 0.00000 0.00000 0.00561 0.00561 -1.96396 D18 -0.00275 0.00000 0.00000 0.00400 0.00400 0.00124 D19 2.21167 0.00000 0.00000 0.00414 0.00414 2.21581 D20 1.43452 0.00001 0.00000 -0.00019 -0.00019 1.43433 D21 2.14459 0.00001 0.00000 0.00554 0.00554 2.15013 D22 -2.17178 0.00001 0.00000 0.00393 0.00393 -2.16785 D23 0.04265 0.00001 0.00000 0.00407 0.00407 0.04672 D24 0.57206 0.00000 0.00000 0.00267 0.00267 0.57473 D25 2.73535 0.00000 0.00000 0.00283 0.00282 2.73818 D26 -1.53471 0.00000 0.00000 0.00283 0.00283 -1.53188 D27 -2.95911 0.00001 0.00000 0.00310 0.00310 -2.95602 D28 -0.79582 0.00001 0.00000 0.00325 0.00325 -0.79257 D29 1.21731 0.00001 0.00000 0.00325 0.00325 1.22056 D30 -1.15345 0.00000 0.00000 0.00248 0.00248 -1.15096 D31 1.00985 0.00000 0.00000 0.00263 0.00264 1.01248 D32 3.02297 0.00000 0.00000 0.00264 0.00264 3.02561 D33 -1.24180 0.00000 0.00000 0.00019 0.00020 -1.24161 D34 0.92149 0.00000 0.00000 0.00035 0.00035 0.92184 D35 2.93462 0.00000 0.00000 0.00035 0.00035 2.93497 D36 -0.87427 0.00000 0.00000 0.00403 0.00403 -0.87024 D37 1.06826 0.00000 0.00000 0.00441 0.00441 1.07267 D38 0.00257 0.00000 0.00000 -0.00381 -0.00381 -0.00124 D39 2.16809 0.00000 0.00000 -0.00384 -0.00384 2.16425 D40 -2.08570 0.00000 0.00000 -0.00399 -0.00400 -2.08970 D41 -2.16280 -0.00001 0.00000 -0.00387 -0.00386 -2.16667 D42 0.00272 0.00000 0.00000 -0.00390 -0.00390 -0.00118 D43 2.03211 0.00000 0.00000 -0.00406 -0.00405 2.02806 D44 2.09120 -0.00001 0.00000 -0.00400 -0.00400 2.08721 D45 -2.02646 0.00000 0.00000 -0.00403 -0.00403 -2.03049 D46 0.00293 0.00000 0.00000 -0.00419 -0.00418 -0.00125 D47 -0.73661 -0.00001 0.00000 -0.00524 -0.00524 -0.74184 D48 1.46163 -0.00001 0.00000 -0.00526 -0.00526 1.45637 D49 -2.76113 0.00000 0.00000 -0.00517 -0.00517 -2.76630 D50 -0.57575 0.00000 0.00000 0.00283 0.00283 -0.57292 D51 2.95435 0.00001 0.00000 0.00266 0.00266 2.95701 D52 1.14992 0.00001 0.00000 0.00221 0.00221 1.15213 D53 1.24160 0.00000 0.00000 -0.00009 -0.00009 1.24151 D54 -2.73917 0.00000 0.00000 0.00295 0.00296 -2.73622 D55 0.79093 0.00000 0.00000 0.00278 0.00278 0.79371 D56 -1.01350 0.00000 0.00000 0.00233 0.00233 -1.01117 D57 -0.92183 0.00000 0.00000 0.00003 0.00003 -0.92179 D58 1.53080 0.00000 0.00000 0.00298 0.00298 1.53378 D59 -1.22228 0.00000 0.00000 0.00280 0.00280 -1.21948 D60 -3.02672 0.00000 0.00000 0.00236 0.00236 -3.02436 D61 -2.93504 0.00000 0.00000 0.00006 0.00006 -2.93498 D62 -1.45363 0.00000 0.00000 -0.00546 -0.00545 -1.45908 D63 0.74455 0.00000 0.00000 -0.00539 -0.00539 0.73916 D64 2.76897 0.00000 0.00000 -0.00534 -0.00534 2.76363 D65 0.59968 0.00000 0.00000 -0.00013 -0.00013 0.59955 D66 -2.71075 0.00000 0.00000 -0.00054 -0.00055 -2.71130 D67 -2.94849 -0.00001 0.00000 -0.00002 -0.00002 -2.94851 D68 0.02426 -0.00001 0.00000 -0.00043 -0.00043 0.02383 D69 -1.63307 0.00000 0.00000 0.00032 0.00033 -1.63274 D70 1.33968 0.00000 0.00000 -0.00009 -0.00008 1.33960 D71 0.86847 0.00000 0.00000 0.00393 0.00393 0.87240 D72 -1.07480 0.00000 0.00000 0.00468 0.00468 -1.07012 D73 2.68010 0.00000 0.00000 -0.00032 -0.00032 2.67978 D74 1.96182 0.00001 0.00000 0.00532 0.00532 1.96714 D75 -0.00275 0.00000 0.00000 0.00400 0.00400 0.00125 D76 -2.21755 0.00001 0.00000 0.00423 0.00423 -2.21332 D77 -1.43410 0.00000 0.00000 -0.00056 -0.00056 -1.43466 D78 -2.15238 0.00000 0.00000 0.00508 0.00508 -2.14730 D79 2.16623 0.00000 0.00000 0.00376 0.00376 2.16999 D80 -0.04856 0.00000 0.00000 0.00399 0.00399 -0.04458 D81 -1.83740 -0.00001 0.00000 0.00701 0.00700 -1.83040 D82 0.06475 0.00000 0.00000 0.00724 0.00724 0.07199 D83 2.41865 0.00000 0.00000 0.00704 0.00704 2.42570 D84 1.82731 0.00001 0.00000 0.00698 0.00699 1.83430 D85 -0.07523 0.00000 0.00000 0.00728 0.00728 -0.06794 D86 -2.42887 0.00000 0.00000 0.00710 0.00709 -2.42177 D87 -1.62083 0.00000 0.00000 0.00142 0.00143 -1.61941 D88 -0.01595 -0.00001 0.00000 -0.00053 -0.00053 -0.01648 D89 3.12299 0.00000 0.00000 -0.00041 -0.00041 3.12259 D90 -0.38516 0.00000 0.00000 -0.00416 -0.00416 -0.38932 D91 -0.26958 0.00000 0.00000 -0.00706 -0.00706 -0.27664 D92 -0.79273 0.00000 0.00000 -0.00352 -0.00352 -0.79625 D93 1.56441 0.00001 0.00000 -0.00519 -0.00519 1.55921 D94 -2.04689 0.00000 0.00000 -0.00455 -0.00455 -2.05143 D95 -1.94079 0.00000 0.00000 0.00256 0.00256 -1.93822 D96 -1.82520 0.00000 0.00000 -0.00035 -0.00034 -1.82554 D97 -2.34835 0.00001 0.00000 0.00320 0.00320 -2.34515 D98 0.00879 0.00001 0.00000 0.00153 0.00153 0.01031 D99 2.68068 0.00000 0.00000 0.00217 0.00217 2.68285 D100 1.20416 -0.00001 0.00000 0.00240 0.00240 1.20656 D101 1.31975 -0.00001 0.00000 -0.00050 -0.00050 1.31925 D102 0.79660 0.00000 0.00000 0.00304 0.00305 0.79964 D103 -3.12945 0.00000 0.00000 0.00137 0.00137 -3.12808 D104 -0.45756 -0.00001 0.00000 0.00202 0.00202 -0.45554 D105 1.61826 0.00000 0.00000 0.00206 0.00205 1.62030 D106 0.01693 0.00000 0.00000 -0.00062 -0.00062 0.01631 D107 -3.12217 0.00000 0.00000 -0.00055 -0.00055 -3.12272 D108 0.27993 0.00000 0.00000 -0.00725 -0.00725 0.27268 D109 0.39131 0.00000 0.00000 -0.00429 -0.00429 0.38701 D110 0.79793 0.00000 0.00000 -0.00356 -0.00356 0.79436 D111 -1.55733 0.00000 0.00000 -0.00495 -0.00494 -1.56227 D112 2.05324 0.00000 0.00000 -0.00437 -0.00437 2.04887 D113 1.82582 0.00000 0.00000 -0.00072 -0.00072 1.82509 D114 1.93719 0.00000 0.00000 0.00224 0.00223 1.93942 D115 2.34381 0.00000 0.00000 0.00297 0.00297 2.34678 D116 -0.01144 0.00001 0.00000 0.00158 0.00158 -0.00986 D117 -2.68406 0.00001 0.00000 0.00216 0.00216 -2.68191 D118 -1.31892 0.00000 0.00000 -0.00081 -0.00081 -1.31974 D119 -1.20755 0.00000 0.00000 0.00214 0.00214 -1.20541 D120 -0.80093 0.00000 0.00000 0.00288 0.00288 -0.79806 D121 3.12700 0.00001 0.00000 0.00149 0.00149 3.12849 D122 0.45438 0.00001 0.00000 0.00207 0.00207 0.45645 D123 -0.46950 0.00000 0.00000 -0.00390 -0.00390 -0.47341 D124 0.00146 0.00000 0.00000 -0.00212 -0.00212 -0.00066 D125 -0.47368 0.00000 0.00000 -0.00666 -0.00666 -0.48035 D126 -2.32360 0.00000 0.00000 -0.00158 -0.00158 -2.32517 D127 1.32147 0.00000 0.00000 -0.00234 -0.00234 1.31914 D128 0.00396 0.00000 0.00000 -0.00549 -0.00549 -0.00153 D129 0.47493 -0.00001 0.00000 -0.00371 -0.00371 0.47122 D130 -0.00022 -0.00001 0.00000 -0.00825 -0.00825 -0.00847 D131 -1.85013 -0.00001 0.00000 -0.00317 -0.00316 -1.85329 D132 1.79494 0.00000 0.00000 -0.00393 -0.00393 1.79102 D133 0.01205 0.00000 0.00000 -0.00816 -0.00816 0.00389 D134 0.48302 -0.00001 0.00000 -0.00637 -0.00638 0.47664 D135 0.00787 -0.00001 0.00000 -0.01092 -0.01092 -0.00305 D136 -1.84204 -0.00001 0.00000 -0.00583 -0.00583 -1.84787 D137 1.80303 0.00000 0.00000 -0.00659 -0.00659 1.79644 D138 1.85566 0.00000 0.00000 -0.00416 -0.00417 1.85150 D139 2.32663 -0.00001 0.00000 -0.00238 -0.00238 2.32424 D140 1.85148 -0.00001 0.00000 -0.00692 -0.00693 1.84456 D141 0.00157 -0.00001 0.00000 -0.00184 -0.00184 -0.00027 D142 -2.63654 0.00000 0.00000 -0.00260 -0.00260 -2.63915 D143 -1.78846 -0.00001 0.00000 -0.00483 -0.00483 -1.79329 D144 -1.31750 -0.00001 0.00000 -0.00305 -0.00305 -1.32055 D145 -1.79264 -0.00001 0.00000 -0.00759 -0.00759 -1.80023 D146 2.64063 -0.00001 0.00000 -0.00251 -0.00251 2.63813 D147 0.00252 -0.00001 0.00000 -0.00327 -0.00327 -0.00075 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.014629 0.001800 NO RMS Displacement 0.002833 0.001200 NO Predicted change in Energy=-7.140963D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098475 2.067556 -0.001964 2 6 0 -0.163773 2.724060 0.797889 3 6 0 0.237670 2.129133 2.103398 4 6 0 0.237763 0.607061 2.102772 5 6 0 -0.165202 0.013047 0.797331 6 6 0 -1.099315 0.670825 -0.002101 7 1 0 -1.704949 2.624424 -0.730630 8 1 0 -0.004182 3.809844 0.694873 9 1 0 1.247629 2.514065 2.411990 10 1 0 1.248224 0.222244 2.409882 11 1 0 -0.006473 -1.072784 0.693707 12 1 0 -1.706562 0.114872 -0.730832 13 1 0 -0.490168 0.237097 2.878325 14 1 0 -0.491290 2.498312 2.878356 15 6 0 2.630169 0.225962 0.427836 16 8 0 3.282213 1.364437 0.943417 17 6 0 2.632362 2.505642 0.431153 18 6 0 1.500769 2.073233 -0.433307 19 6 0 1.499327 0.663081 -0.435127 20 1 0 1.144682 2.716649 -1.241381 21 1 0 1.141358 0.022395 -1.244498 22 8 0 3.093754 3.583657 0.769823 23 8 0 3.089560 -0.853930 0.763238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394428 0.000000 3 C 2.494318 1.489781 0.000000 4 C 2.889376 2.519055 1.522072 0.000000 5 C 2.393925 2.711014 2.519114 1.489769 0.000000 6 C 1.396732 2.393950 2.889172 2.494461 1.394392 7 H 1.099485 2.172906 3.471425 3.983974 3.394815 8 H 2.172240 1.102275 2.206179 3.506928 3.801591 9 H 3.395695 2.154408 1.124019 2.179934 3.295195 10 H 3.837860 3.294137 2.179765 1.124025 2.154497 11 H 3.396787 3.801529 3.507008 2.206127 1.102253 12 H 2.171173 3.394856 3.983735 3.471594 2.172887 13 H 3.466508 3.258793 2.170267 1.126161 2.118098 14 H 2.974973 2.118153 1.126160 2.170226 3.257843 15 C 4.180788 3.766105 3.486204 2.945209 2.827713 16 O 4.536358 3.707367 3.346573 3.344607 3.705707 17 C 3.781356 2.828529 2.944947 3.483250 3.764769 18 C 2.634798 2.170281 2.834328 3.190070 2.921352 19 C 2.984754 2.921278 3.191425 2.834716 2.170749 20 H 2.643716 2.422960 3.515023 4.056628 3.630649 21 H 3.277717 3.629560 4.057512 3.516040 2.424098 22 O 4.524268 3.369151 3.471495 4.335155 4.834337 23 O 5.163356 4.836051 4.339121 3.472981 3.368425 6 7 8 9 10 6 C 0.000000 7 H 2.171197 0.000000 8 H 3.396842 2.515927 0.000000 9 H 3.838426 4.313462 2.488889 0.000000 10 H 3.395559 4.935029 4.169011 2.291822 0.000000 11 H 2.172239 4.310789 4.882629 4.170223 2.489301 12 H 1.099491 2.509552 4.310864 4.935656 4.313510 13 H 2.975909 4.494394 4.215231 2.902067 1.800463 14 H 3.465031 3.809679 2.593259 1.800440 2.902734 15 C 3.780450 5.088017 4.455932 3.329219 2.416256 16 O 4.535734 5.409416 4.103923 2.760051 2.755401 17 C 4.180870 4.491783 2.953279 2.416873 3.323419 18 C 2.985486 3.266319 2.559978 2.890351 3.402009 19 C 2.634484 3.768497 3.666001 3.405227 2.889890 20 H 3.279746 2.896510 2.502807 3.660432 4.423177 21 H 2.642844 3.890512 4.406608 4.426016 3.661400 22 O 5.163553 5.118500 3.107087 2.692381 4.170716 23 O 4.522974 6.108838 5.597026 4.177856 2.694459 11 12 13 14 15 11 H 0.000000 12 H 2.515978 0.000000 13 H 2.592741 3.810587 0.000000 14 H 4.214317 4.492651 2.261215 0.000000 15 C 2.951154 4.490222 3.967559 4.572979 0.000000 16 O 4.100958 5.408548 4.386983 4.389645 1.409649 17 C 4.453933 5.088443 4.570027 3.968131 2.279684 18 C 3.665974 3.769704 4.278100 3.887944 2.330134 19 C 2.560259 3.265838 3.888254 4.278995 1.488148 20 H 4.407894 3.893520 5.078670 4.438053 3.346114 21 H 2.504710 2.895350 4.439104 5.078743 2.248266 22 O 5.594609 6.109621 5.337578 4.298422 3.406755 23 O 3.104537 5.116015 4.298650 5.341698 1.220533 16 17 18 19 20 16 O 0.000000 17 C 1.409635 0.000000 18 C 2.360361 1.488211 0.000000 19 C 2.360290 2.330074 1.410155 0.000000 20 H 3.342283 2.248351 1.092595 2.234494 0.000000 21 H 3.342350 3.346254 2.234535 1.092566 2.694258 22 O 2.233963 1.220531 2.503299 3.538908 2.931813 23 O 2.233994 3.406763 3.538963 2.503246 4.533219 21 22 23 21 H 0.000000 22 O 4.533423 0.000000 23 O 2.931627 4.437594 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 2.306696 -0.695754 -0.664835 2 6 0 1.371689 -1.354972 0.132425 3 6 0 0.967203 -0.762767 1.438231 4 6 0 0.964790 0.759302 1.440062 5 6 0 1.368985 1.356037 0.136243 6 6 0 2.305406 0.700975 -0.662717 7 1 0 2.915210 -1.250520 -1.393403 8 1 0 1.213922 -2.440831 0.027395 9 1 0 -0.042672 -1.149735 1.744547 10 1 0 -0.046758 1.142083 1.746136 11 1 0 1.208769 2.441792 0.034111 12 1 0 2.912997 1.259028 -1.389554 13 1 0 1.690886 1.129119 2.217403 14 1 0 1.695456 -1.132088 2.213787 15 6 0 -1.425451 1.139465 -0.238176 16 8 0 -2.076600 -0.000833 0.274498 17 6 0 -1.424173 -1.140219 -0.238541 18 6 0 -0.291827 -0.704692 -1.100447 19 6 0 -0.292532 0.705463 -1.099989 20 1 0 0.066562 -1.346258 -1.908973 21 1 0 0.065783 1.348000 -1.907737 22 8 0 -1.884474 -2.219480 0.097632 23 8 0 -1.887036 2.218112 0.098214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198941 0.8810301 0.6755632 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 470.5679556838 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) = -0.504196609991E-01 A.U. after 13 cycles Convg = 0.5953D-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 0.000019029 0.000088159 0.000054108 2 6 -0.000095567 -0.000015071 -0.000007691 3 6 0.000015905 0.000020689 -0.000038195 4 6 0.000018154 -0.000006957 -0.000026061 5 6 -0.000050244 0.000021003 -0.000036370 6 6 0.000017990 -0.000072291 0.000034219 7 1 -0.000004750 -0.000012640 -0.000005843 8 1 0.000000562 -0.000020767 0.000013362 9 1 0.000005414 -0.000011239 0.000000627 10 1 -0.000002080 -0.000012700 -0.000002079 11 1 -0.000007751 0.000003209 0.000013269 12 1 -0.000003028 0.000009577 -0.000002817 13 1 -0.000001456 0.000001546 -0.000002158 14 1 -0.000004551 0.000005377 -0.000005795 15 6 0.000019664 0.000030196 -0.000031273 16 8 0.000008917 -0.000000847 0.000008150 17 6 0.000006784 -0.000024715 -0.000042228 18 6 0.000017579 -0.000089183 0.000007391 19 6 0.000020694 0.000085743 0.000038471 20 1 0.000024256 -0.000015127 -0.000000085 21 1 0.000003363 0.000012226 0.000000400 22 8 -0.000004528 0.000006324 0.000013303 23 8 -0.000004358 -0.000002513 0.000017296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095567 RMS 0.000029554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065789 RMS 0.000009187 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03814 0.00072 0.00211 0.00454 0.00499 Eigenvalues --- 0.00599 0.00781 0.00831 0.00844 0.00907 Eigenvalues --- 0.01050 0.01359 0.01398 0.01509 0.01649 Eigenvalues --- 0.01678 0.01825 0.01926 0.01957 0.02203 Eigenvalues --- 0.02342 0.02739 0.02871 0.03115 0.03253 Eigenvalues --- 0.03415 0.03739 0.03950 0.03982 0.05225 Eigenvalues --- 0.05405 0.05893 0.05933 0.06384 0.07685 Eigenvalues --- 0.09353 0.10113 0.10471 0.11034 0.15383 Eigenvalues --- 0.23090 0.23860 0.25135 0.25939 0.27246 Eigenvalues --- 0.27538 0.29401 0.29899 0.30052 0.31142 Eigenvalues --- 0.32924 0.33715 0.34302 0.36062 0.36171 Eigenvalues --- 0.37161 0.37212 0.39560 0.43373 0.54005 Eigenvalues --- 0.64472 1.17080 1.17840 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R24 R8 1 0.37061 0.36577 0.21729 0.21377 0.17205 R18 R4 R20 D146 D142 1 0.17195 0.14349 0.14161 0.13310 -0.12985 RFO step: Lambda0=4.263599932D-08 Lambda=-3.94977572D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080440 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63509 -0.00005 0.00000 -0.00012 -0.00011 2.63497 R2 2.63944 0.00003 0.00000 0.00003 0.00003 2.63947 R3 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R4 4.97905 0.00001 0.00000 0.00046 0.00046 4.97951 R5 2.81528 -0.00003 0.00000 -0.00004 -0.00004 2.81524 R6 2.08300 -0.00002 0.00000 -0.00005 -0.00004 2.08295 R7 4.10124 0.00002 0.00000 0.00032 0.00032 4.10156 R8 4.57873 0.00001 0.00000 0.00087 0.00087 4.57960 R9 2.87630 0.00000 0.00000 0.00002 0.00002 2.87632 R10 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R11 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R12 2.81526 -0.00002 0.00000 0.00000 0.00000 2.81525 R13 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R14 2.12814 0.00000 0.00000 0.00001 0.00001 2.12814 R15 2.63502 -0.00004 0.00000 -0.00003 -0.00003 2.63499 R16 2.08296 -0.00001 0.00000 0.00000 0.00000 2.08296 R17 4.10212 0.00001 0.00000 -0.00078 -0.00078 4.10134 R18 4.58088 0.00000 0.00000 -0.00130 -0.00130 4.57958 R19 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R20 4.97845 0.00001 0.00000 0.00094 0.00094 4.97939 R21 4.83766 0.00001 0.00000 0.00052 0.00052 4.83817 R22 4.56723 -0.00001 0.00000 -0.00125 -0.00125 4.56598 R23 4.56606 -0.00001 0.00000 0.00007 0.00007 4.56613 R24 4.83819 0.00001 0.00000 -0.00026 -0.00026 4.83793 R25 2.66385 -0.00002 0.00000 -0.00002 -0.00002 2.66383 R26 2.81219 0.00000 0.00000 0.00008 0.00008 2.81227 R27 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R28 2.66382 -0.00001 0.00000 0.00001 0.00001 2.66384 R29 2.81231 -0.00001 0.00000 -0.00006 -0.00006 2.81225 R30 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R31 2.66481 -0.00007 0.00000 -0.00011 -0.00011 2.66469 R32 2.06471 -0.00001 0.00000 -0.00004 -0.00004 2.06467 R33 2.06465 0.00000 0.00000 0.00002 0.00002 2.06468 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10765 0.00001 0.00000 0.00013 0.00013 2.10778 A3 2.10143 0.00000 0.00000 -0.00014 -0.00014 2.10130 A4 1.57353 -0.00001 0.00000 -0.00023 -0.00023 1.57330 A5 2.02035 0.00001 0.00000 0.00030 0.00030 2.02066 A6 2.08894 0.00001 0.00000 0.00014 0.00014 2.08909 A7 2.10273 0.00001 0.00000 0.00006 0.00006 2.10279 A8 1.44826 0.00001 0.00000 -0.00034 -0.00034 1.44793 A9 2.02222 -0.00001 0.00000 -0.00012 -0.00012 2.02210 A10 1.74234 -0.00001 0.00000 -0.00047 -0.00047 1.74187 A11 2.20285 -0.00002 0.00000 -0.00047 -0.00047 2.20237 A12 1.41635 0.00001 0.00000 0.00064 0.00064 1.41699 A13 1.98122 0.00000 0.00000 0.00003 0.00003 1.98124 A14 1.92405 0.00001 0.00000 0.00009 0.00009 1.92414 A15 1.87307 -0.00001 0.00000 -0.00005 -0.00005 1.87302 A16 1.92039 -0.00001 0.00000 -0.00009 -0.00009 1.92030 A17 1.90513 0.00001 0.00000 0.00002 0.00002 1.90515 A18 1.85503 0.00000 0.00000 0.00001 0.00001 1.85504 A19 1.98130 0.00000 0.00000 -0.00006 -0.00006 1.98124 A20 1.92016 0.00000 0.00000 0.00014 0.00014 1.92030 A21 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0.00000 0.00231 0.00231 -0.00615 D131 -1.85329 -0.00001 0.00000 0.00032 0.00032 -1.85297 D132 1.79102 -0.00001 0.00000 0.00115 0.00115 1.79217 D133 0.00389 0.00001 0.00000 0.00226 0.00226 0.00615 D134 0.47664 -0.00001 0.00000 0.00168 0.00168 0.47832 D135 -0.00305 0.00000 0.00000 0.00304 0.00304 0.00000 D136 -1.84787 -0.00001 0.00000 0.00105 0.00105 -1.84682 D137 1.79644 0.00000 0.00000 0.00188 0.00188 1.79832 D138 1.85150 0.00001 0.00000 0.00147 0.00147 1.85297 D139 2.32424 0.00000 0.00000 0.00090 0.00090 2.32514 D140 1.84456 0.00001 0.00000 0.00226 0.00226 1.84681 D141 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D142 -2.63915 0.00000 0.00000 0.00110 0.00110 -2.63805 D143 -1.79329 0.00000 0.00000 0.00126 0.00126 -1.79204 D144 -1.32055 -0.00001 0.00000 0.00068 0.00068 -1.31986 D145 -1.80023 0.00000 0.00000 0.00204 0.00204 -1.79819 D146 2.63813 -0.00001 0.00000 0.00005 0.00005 2.63818 D147 -0.00075 0.00000 0.00000 0.00088 0.00088 0.00013 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004432 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-1.761698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098750 2.067941 -0.001602 2 6 0 -0.163729 2.723941 0.798186 3 6 0 0.238334 2.128474 2.103235 4 6 0 0.237200 0.606392 2.102392 5 6 0 -0.165632 0.012969 0.796642 6 6 0 -1.099731 0.671195 -0.002406 7 1 0 -1.705460 2.625090 -0.729863 8 1 0 -0.003946 3.809713 0.695596 9 1 0 1.248877 2.512450 2.411107 10 1 0 1.247139 0.220566 2.409930 11 1 0 -0.007404 -1.072919 0.692836 12 1 0 -1.707226 0.115730 -0.731297 13 1 0 -0.491459 0.236948 2.877514 14 1 0 -0.489698 2.498147 2.878837 15 6 0 2.630745 0.226780 0.429003 16 8 0 3.282782 1.365842 0.943258 17 6 0 2.632421 2.506424 0.430235 18 6 0 1.500664 2.072950 -0.433424 19 6 0 1.499619 0.662857 -0.434188 20 1 0 1.144247 2.715599 -1.241932 21 1 0 1.142346 0.021642 -1.243464 22 8 0 3.093518 3.584863 0.767973 23 8 0 3.090233 -0.852707 0.765583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394367 0.000000 3 C 2.494353 1.489762 0.000000 4 C 2.889235 2.519070 1.522083 0.000000 5 C 2.393912 2.710973 2.519074 1.489767 0.000000 6 C 1.396747 2.393912 2.889257 2.494345 1.394375 7 H 1.099488 2.172933 3.471513 3.983809 3.394770 8 H 2.172200 1.102251 2.206064 3.506921 3.801529 9 H 3.395601 2.154460 1.124019 2.179874 3.294652 10 H 3.838161 3.294717 2.179877 1.124019 2.154464 11 H 3.396805 3.801537 3.506926 2.206074 1.102255 12 H 2.171135 3.394771 3.983832 3.471503 2.172941 13 H 3.465638 3.258243 2.170248 1.126165 2.118102 14 H 2.975391 2.118100 1.126165 2.170250 3.258322 15 C 4.181438 3.765793 3.484698 2.945062 2.828532 16 O 4.536906 3.707279 3.346015 3.346031 3.707198 17 C 3.781585 2.828632 2.945069 3.484726 3.765724 18 C 2.635042 2.170451 2.833937 3.190219 2.921151 19 C 2.985450 2.921223 3.190202 2.833924 2.170336 20 H 2.643655 2.423418 3.515045 4.056599 3.629846 21 H 3.279035 3.629957 4.056646 3.515107 2.423410 22 O 4.524202 3.369237 3.472185 4.337109 4.835422 23 O 5.163946 4.835467 4.337059 3.472150 3.369127 6 7 8 9 10 6 C 0.000000 7 H 2.171130 0.000000 8 H 3.396800 2.516031 0.000000 9 H 3.838128 4.313523 2.489064 0.000000 10 H 3.395620 4.935370 4.169669 2.291885 0.000000 11 H 2.172205 4.310770 4.882635 4.169600 2.489055 12 H 1.099488 2.509361 4.310766 4.935333 4.313534 13 H 2.975316 4.493349 4.214628 2.902450 1.800452 14 H 3.465755 3.810106 2.592819 1.800449 2.902388 15 C 3.781543 5.088962 4.455343 3.326046 2.416293 16 O 4.536874 5.409953 4.103221 2.757909 2.758011 17 C 4.181412 4.491895 2.952864 2.416213 3.326161 18 C 2.985422 3.266797 2.560250 2.889275 3.402979 19 C 2.634981 3.769657 3.666037 3.402877 2.889355 20 H 3.278940 2.896763 2.503886 3.660180 4.424012 21 H 2.643682 3.892522 4.407201 4.423953 3.660306 22 O 5.163940 5.118092 3.106457 2.693076 4.174162 23 O 4.524144 6.109836 5.596160 4.174041 2.693100 11 12 13 14 15 11 H 0.000000 12 H 2.516036 0.000000 13 H 2.592851 3.810026 0.000000 14 H 4.214703 4.493480 2.261200 0.000000 15 C 2.952736 4.491839 3.967803 4.571428 0.000000 16 O 4.103119 5.409907 4.388695 4.388643 1.409636 17 C 4.455259 5.088921 4.571469 3.967789 2.279646 18 C 3.665955 3.769615 4.278056 3.887596 2.330066 19 C 2.560121 3.266722 3.887564 4.278061 1.488189 20 H 4.407096 3.892424 5.078295 4.438221 3.346031 21 H 2.503847 2.896761 4.438258 5.078387 2.248235 22 O 5.596097 6.109815 5.339547 4.298388 3.406726 23 O 3.106306 5.118020 4.298385 5.339473 1.220535 16 17 18 19 20 16 O 0.000000 17 C 1.409641 0.000000 18 C 2.360338 1.488180 0.000000 19 C 2.360342 2.330066 1.410094 0.000000 20 H 3.342190 2.248235 1.092574 2.234389 0.000000 21 H 3.342169 3.346003 2.234373 1.092579 2.693958 22 O 2.233965 1.220535 2.503282 3.538902 2.931723 23 O 2.233966 3.406731 3.538900 2.503285 4.533187 21 22 23 21 H 0.000000 22 O 4.533155 0.000000 23 O 2.931727 4.437572 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 2.306560 -0.698361 -0.663516 2 6 0 1.370630 -1.355488 0.134280 3 6 0 0.965851 -0.761032 1.438951 4 6 0 0.965863 0.761051 1.438941 5 6 0 1.370534 1.355486 0.134221 6 6 0 2.306511 0.698386 -0.663556 7 1 0 2.914951 -1.254663 -1.391021 8 1 0 1.211827 -2.441321 0.030818 9 1 0 -0.044944 -1.145921 1.744849 10 1 0 -0.044896 1.145964 1.744927 11 1 0 1.211686 2.441314 0.030732 12 1 0 2.914867 1.254698 -1.391082 13 1 0 1.692895 1.130608 2.215535 14 1 0 1.692801 -1.130593 2.215620 15 6 0 -1.425038 1.139815 -0.238415 16 8 0 -2.077130 -0.000009 0.274078 17 6 0 -1.425034 -1.139831 -0.238432 18 6 0 -0.292092 -0.705049 -1.099877 19 6 0 -0.292086 0.705045 -1.099869 20 1 0 0.066210 -1.346992 -1.908113 21 1 0 0.066125 1.346966 -1.908170 22 8 0 -1.885924 -2.218793 0.097912 23 8 0 -1.885910 2.218778 0.097952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200601 0.8808914 0.6754409 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 470.5624112605 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) = -0.504198466404E-01 A.U. after 12 cycles Convg = 0.6095D-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 -0.000006419 0.000016720 -0.000003023 2 6 -0.000007261 0.000008755 0.000006134 3 6 0.000004810 -0.000001514 -0.000003572 4 6 0.000005215 0.000000037 -0.000005166 5 6 -0.000010955 -0.000010841 0.000005754 6 6 -0.000006906 -0.000017366 0.000001054 7 1 -0.000000440 -0.000000772 -0.000000609 8 1 0.000002192 -0.000001356 0.000001520 9 1 -0.000000535 0.000000191 0.000001772 10 1 -0.000000309 0.000000524 0.000000975 11 1 0.000001349 0.000002926 0.000003092 12 1 0.000000013 0.000001062 -0.000000939 13 1 -0.000000270 -0.000000287 -0.000001103 14 1 -0.000000469 -0.000000159 -0.000001000 15 6 0.000008829 0.000003052 -0.000001810 16 8 -0.000000009 0.000000171 -0.000000073 17 6 0.000010603 -0.000003168 -0.000003528 18 6 -0.000003638 0.000011724 0.000004394 19 6 0.000001950 -0.000009495 -0.000001420 20 1 0.000004562 -0.000000816 -0.000004845 21 1 0.000002767 0.000000330 -0.000002059 22 8 -0.000002823 -0.000001859 0.000002599 23 8 -0.000002256 0.000002140 0.000001854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017366 RMS 0.000005149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017610 RMS 0.000001737 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03750 0.00075 0.00212 0.00459 0.00485 Eigenvalues --- 0.00598 0.00774 0.00831 0.00857 0.00906 Eigenvalues --- 0.01050 0.01330 0.01399 0.01510 0.01643 Eigenvalues --- 0.01678 0.01825 0.01926 0.01959 0.02170 Eigenvalues --- 0.02342 0.02739 0.02871 0.03115 0.03252 Eigenvalues --- 0.03415 0.03736 0.03947 0.03982 0.05225 Eigenvalues --- 0.05398 0.05893 0.05933 0.06384 0.07685 Eigenvalues --- 0.09354 0.10113 0.10470 0.11034 0.15386 Eigenvalues --- 0.23090 0.23864 0.25136 0.25939 0.27247 Eigenvalues --- 0.27543 0.29401 0.29900 0.30054 0.31143 Eigenvalues --- 0.32923 0.33715 0.34304 0.36060 0.36171 Eigenvalues --- 0.37162 0.37212 0.39561 0.43374 0.54002 Eigenvalues --- 0.64460 1.17080 1.17840 Eigenvectors required to have negative eigenvalues: R17 R7 R24 R21 R18 1 0.36908 0.36778 0.21676 0.21587 0.17197 R8 R20 R4 D146 D142 1 0.17015 0.14362 0.14237 0.13325 -0.13115 RFO step: Lambda0=5.130677307D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 0.00000 0.00000 0.00002 0.00002 2.63499 R2 2.63947 0.00002 0.00000 0.00002 0.00002 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.97951 0.00001 0.00000 0.00005 0.00005 4.97955 R5 2.81524 0.00000 0.00000 0.00000 0.00000 2.81525 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10156 0.00000 0.00000 -0.00010 -0.00010 4.10146 R8 4.57960 0.00000 0.00000 0.00009 0.00009 4.57969 R9 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R10 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R11 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.63499 0.00000 0.00000 0.00001 0.00001 2.63499 R16 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R17 4.10134 0.00000 0.00000 0.00012 0.00012 4.10146 R18 4.57958 0.00000 0.00000 0.00008 0.00008 4.57966 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 4.97939 0.00001 0.00000 0.00019 0.00019 4.97959 R21 4.83817 0.00000 0.00000 -0.00011 -0.00011 4.83806 R22 4.56598 0.00000 0.00000 0.00003 0.00003 4.56602 R23 4.56613 0.00000 0.00000 -0.00006 -0.00006 4.56607 R24 4.83793 0.00000 0.00000 0.00012 0.00012 4.83804 R25 2.66383 0.00000 0.00000 0.00000 0.00000 2.66382 R26 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R27 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R28 2.66384 0.00000 0.00000 -0.00001 -0.00001 2.66382 R29 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R30 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R31 2.66469 0.00001 0.00000 0.00004 0.00004 2.66473 R32 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R33 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A3 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A4 1.57330 0.00000 0.00000 0.00003 0.00003 1.57333 A5 2.02066 0.00000 0.00000 0.00002 0.00002 2.02068 A6 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A7 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A8 1.44793 0.00000 0.00000 0.00004 0.00004 1.44796 A9 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A10 1.74187 0.00000 0.00000 -0.00002 -0.00002 1.74185 A11 2.20237 0.00000 0.00000 -0.00003 -0.00003 2.20235 A12 1.41699 0.00000 0.00000 0.00002 0.00002 1.41701 A13 1.98124 0.00000 0.00000 0.00001 0.00001 1.98126 A14 1.92414 0.00000 0.00000 0.00002 0.00002 1.92415 A15 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A16 1.92030 0.00000 0.00000 0.00000 0.00000 1.92030 A17 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A18 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A19 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A20 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A21 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A22 1.92414 0.00000 0.00000 0.00001 0.00001 1.92415 A23 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A24 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A25 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A26 2.02211 0.00000 0.00000 -0.00001 -0.00001 2.02210 A27 1.74195 0.00000 0.00000 -0.00010 -0.00010 1.74185 A28 2.20245 0.00000 0.00000 -0.00011 -0.00011 2.20234 A29 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A30 1.44795 0.00000 0.00000 0.00007 0.00007 1.44802 A31 1.41696 0.00000 0.00000 0.00001 0.00001 1.41696 A32 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A33 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A34 1.57336 0.00000 0.00000 -0.00003 -0.00003 1.57334 A35 2.10779 0.00000 0.00000 0.00001 0.00001 2.10779 A36 2.02064 0.00000 0.00000 0.00005 0.00005 2.02069 A37 1.86439 0.00000 0.00000 0.00000 0.00000 1.86439 A38 1.86430 0.00000 0.00000 0.00005 0.00005 1.86435 A39 1.53865 0.00000 0.00000 0.00013 0.00013 1.53878 A40 1.61185 0.00000 0.00000 -0.00006 -0.00006 1.61179 A41 1.55801 0.00000 0.00000 -0.00007 -0.00007 1.55794 A42 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A43 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A44 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A45 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A46 1.53862 0.00000 0.00000 0.00002 0.00002 1.53864 A47 1.61185 0.00000 0.00000 -0.00006 -0.00006 1.61179 A48 1.55806 0.00000 0.00000 -0.00001 -0.00001 1.55805 A49 1.90328 0.00000 0.00000 0.00001 0.00001 1.90329 A50 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A51 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A52 0.86228 0.00000 0.00000 0.00001 0.00001 0.86229 A53 2.28586 0.00000 0.00000 0.00005 0.00005 2.28591 A54 1.56825 0.00000 0.00000 0.00003 0.00003 1.56828 A55 1.37003 0.00000 0.00000 0.00006 0.00006 1.37009 A56 1.73808 0.00000 0.00000 0.00005 0.00005 1.73813 A57 1.87515 0.00000 0.00000 0.00001 0.00001 1.87516 A58 1.56421 0.00000 0.00000 0.00001 0.00001 1.56423 A59 2.31605 0.00000 0.00000 0.00002 0.00002 2.31607 A60 1.30322 0.00000 0.00000 0.00011 0.00011 1.30333 A61 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86726 A62 2.10159 0.00000 0.00000 -0.00003 -0.00003 2.10156 A63 2.19883 0.00000 0.00000 -0.00004 -0.00004 2.19879 A64 1.73807 0.00000 0.00000 0.00009 0.00009 1.73816 A65 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87517 A66 0.86231 0.00000 0.00000 -0.00002 -0.00002 0.86229 A67 2.28587 0.00000 0.00000 0.00006 0.00006 2.28593 A68 1.56827 0.00000 0.00000 -0.00003 -0.00003 1.56824 A69 1.37011 0.00000 0.00000 0.00002 0.00002 1.37013 A70 1.56420 0.00000 0.00000 0.00009 0.00009 1.56429 A71 2.31611 0.00000 0.00000 -0.00003 -0.00003 2.31609 A72 1.30329 0.00000 0.00000 -0.00001 -0.00001 1.30328 A73 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A74 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10156 A75 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 D1 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D2 2.94902 0.00000 0.00000 0.00003 0.00003 2.94905 D3 1.63277 0.00000 0.00000 -0.00001 -0.00001 1.63275 D4 2.71105 0.00000 0.00000 0.00000 0.00000 2.71105 D5 -0.02344 0.00000 0.00000 0.00002 0.00002 -0.02341 D6 -1.33969 0.00000 0.00000 -0.00002 -0.00002 -1.33971 D7 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D8 -2.97312 0.00000 0.00000 0.00002 0.00002 -2.97310 D9 -0.87222 0.00000 0.00000 0.00005 0.00005 -0.87217 D10 2.97312 0.00000 0.00000 0.00001 0.00001 2.97313 D11 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D12 2.10089 0.00000 0.00000 0.00006 0.00006 2.10095 D13 0.87224 0.00000 0.00000 -0.00003 -0.00003 0.87221 D14 -2.10088 0.00000 0.00000 -0.00003 -0.00003 -2.10091 D15 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D16 -2.67991 0.00000 0.00000 0.00001 0.00001 -2.67990 D17 -1.96574 0.00000 0.00000 -0.00004 -0.00004 -1.96578 D18 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D19 2.21442 0.00000 0.00000 -0.00008 -0.00008 2.21434 D20 1.43438 0.00000 0.00000 -0.00001 -0.00001 1.43437 D21 2.14855 0.00000 0.00000 -0.00006 -0.00006 2.14849 D22 -2.16893 0.00000 0.00000 -0.00004 -0.00004 -2.16896 D23 0.04552 0.00000 0.00000 -0.00010 -0.00010 0.04542 D24 0.57379 0.00000 0.00000 0.00002 0.00002 0.57381 D25 2.73721 0.00000 0.00000 0.00005 0.00005 2.73726 D26 -1.53282 0.00000 0.00000 0.00004 0.00004 -1.53278 D27 -2.95673 0.00000 0.00000 0.00000 0.00000 -2.95673 D28 -0.79331 0.00000 0.00000 0.00003 0.00003 -0.79328 D29 1.21984 0.00000 0.00000 0.00002 0.00002 1.21986 D30 -1.15180 0.00000 0.00000 -0.00003 -0.00003 -1.15182 D31 1.01162 0.00000 0.00000 0.00000 0.00000 1.01162 D32 3.02477 0.00000 0.00000 -0.00001 -0.00001 3.02476 D33 -1.24182 0.00000 0.00000 0.00000 0.00000 -1.24182 D34 0.92160 0.00000 0.00000 0.00003 0.00003 0.92163 D35 2.93475 0.00000 0.00000 0.00002 0.00002 2.93477 D36 -0.87133 0.00000 0.00000 -0.00005 -0.00005 -0.87138 D37 1.07160 0.00000 0.00000 -0.00004 -0.00004 1.07156 D38 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00005 D39 2.16560 0.00000 0.00000 -0.00001 -0.00001 2.16558 D40 -2.08831 0.00000 0.00000 -0.00002 -0.00002 -2.08833 D41 -2.16541 0.00000 0.00000 -0.00007 -0.00007 -2.16549 D42 0.00009 0.00000 0.00000 -0.00005 -0.00005 0.00005 D43 2.02937 0.00000 0.00000 -0.00006 -0.00006 2.02932 D44 2.08850 0.00000 0.00000 -0.00006 -0.00006 2.08844 D45 -2.02918 0.00000 0.00000 -0.00003 -0.00003 -2.02922 D46 0.00010 0.00000 0.00000 -0.00005 -0.00005 0.00005 D47 -0.74069 0.00000 0.00000 0.00002 0.00002 -0.74067 D48 1.45756 0.00000 0.00000 0.00005 0.00005 1.45761 D49 -2.76514 0.00000 0.00000 0.00004 0.00004 -2.76510 D50 -0.57393 0.00000 0.00000 0.00004 0.00004 -0.57388 D51 2.95667 0.00000 0.00000 -0.00001 -0.00001 2.95666 D52 1.15173 0.00000 0.00000 0.00004 0.00004 1.15177 D53 1.24175 0.00000 0.00000 0.00006 0.00006 1.24181 D54 -2.73735 0.00000 0.00000 0.00002 0.00002 -2.73733 D55 0.79325 0.00000 0.00000 -0.00004 -0.00004 0.79321 D56 -1.01169 0.00000 0.00000 0.00001 0.00001 -1.01168 D57 -0.92167 0.00000 0.00000 0.00003 0.00003 -0.92164 D58 1.53268 0.00000 0.00000 0.00003 0.00003 1.53271 D59 -1.21991 0.00000 0.00000 -0.00002 -0.00002 -1.21993 D60 -3.02485 0.00000 0.00000 0.00002 0.00002 -3.02482 D61 -2.93483 0.00000 0.00000 0.00004 0.00004 -2.93478 D62 -1.45757 0.00000 0.00000 0.00008 0.00008 -1.45749 D63 0.74068 0.00000 0.00000 0.00010 0.00010 0.74078 D64 2.76512 0.00000 0.00000 0.00009 0.00009 2.76522 D65 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D66 -2.71100 0.00000 0.00000 -0.00004 -0.00004 -2.71104 D67 -2.94907 0.00000 0.00000 0.00002 0.00002 -2.94905 D68 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D69 -1.63284 0.00000 0.00000 0.00006 0.00006 -1.63278 D70 1.33964 0.00000 0.00000 0.00005 0.00005 1.33969 D71 0.87134 0.00000 0.00000 -0.00005 -0.00005 0.87129 D72 -1.07159 0.00000 0.00000 -0.00007 -0.00007 -1.07166 D73 2.67988 0.00000 0.00000 0.00002 0.00002 2.67990 D74 1.96569 0.00000 0.00000 -0.00004 -0.00004 1.96566 D75 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D76 -2.21442 0.00000 0.00000 -0.00001 -0.00001 -2.21443 D77 -1.43436 0.00000 0.00000 0.00000 0.00000 -1.43436 D78 -2.14855 0.00000 0.00000 -0.00005 -0.00005 -2.14861 D79 2.16891 0.00000 0.00000 -0.00004 -0.00004 2.16888 D80 -0.04547 0.00000 0.00000 -0.00003 -0.00003 -0.04551 D81 -1.83233 0.00000 0.00000 -0.00006 -0.00006 -1.83239 D82 0.07002 0.00000 0.00000 -0.00005 -0.00005 0.06998 D83 2.42379 0.00000 0.00000 -0.00006 -0.00006 2.42373 D84 1.83230 0.00000 0.00000 -0.00007 -0.00007 1.83224 D85 -0.07005 0.00000 0.00000 -0.00009 -0.00009 -0.07014 D86 -2.42381 0.00000 0.00000 -0.00008 -0.00008 -2.42389 D87 -1.61934 0.00000 0.00000 0.00008 0.00008 -1.61925 D88 -0.01619 0.00000 0.00000 0.00006 0.00006 -0.01613 D89 3.12305 0.00000 0.00000 0.00010 0.00010 3.12315 D90 -0.38823 0.00000 0.00000 0.00004 0.00004 -0.38819 D91 -0.27474 0.00000 0.00000 0.00008 0.00008 -0.27466 D92 -0.79532 0.00000 0.00000 0.00005 0.00005 -0.79527 D93 1.56092 0.00000 0.00000 0.00006 0.00006 1.56098 D94 -2.05054 0.00000 0.00000 0.00000 0.00000 -2.05053 D95 -1.93918 0.00000 0.00000 -0.00008 -0.00008 -1.93926 D96 -1.82569 0.00000 0.00000 -0.00004 -0.00004 -1.82573 D97 -2.34628 0.00000 0.00000 -0.00006 -0.00006 -2.34634 D98 0.00996 0.00000 0.00000 -0.00005 -0.00005 0.00991 D99 2.68170 0.00000 0.00000 -0.00011 -0.00011 2.68158 D100 1.20539 0.00000 0.00000 -0.00012 -0.00012 1.20526 D101 1.31888 0.00000 0.00000 -0.00009 -0.00009 1.31879 D102 0.79829 0.00000 0.00000 -0.00011 -0.00011 0.79818 D103 -3.12865 0.00000 0.00000 -0.00010 -0.00010 -3.12875 D104 -0.45692 0.00000 0.00000 -0.00016 -0.00016 -0.45708 D105 1.61932 0.00000 0.00000 -0.00011 -0.00011 1.61921 D106 0.01619 0.00000 0.00000 -0.00005 -0.00005 0.01614 D107 -3.12303 0.00000 0.00000 -0.00011 -0.00011 -3.12314 D108 0.27475 0.00000 0.00000 0.00007 0.00007 0.27482 D109 0.38824 0.00000 0.00000 0.00004 0.00004 0.38829 D110 0.79531 0.00000 0.00000 0.00004 0.00004 0.79535 D111 -1.56088 0.00000 0.00000 0.00001 0.00001 -1.56086 D112 2.05044 0.00000 0.00000 0.00018 0.00018 2.05063 D113 1.82567 0.00000 0.00000 0.00007 0.00007 1.82574 D114 1.93916 0.00000 0.00000 0.00004 0.00004 1.93921 D115 2.34623 0.00000 0.00000 0.00004 0.00004 2.34627 D116 -0.00996 0.00000 0.00000 0.00001 0.00001 -0.00994 D117 -2.68182 0.00000 0.00000 0.00018 0.00018 -2.68164 D118 -1.31892 0.00000 0.00000 0.00014 0.00014 -1.31878 D119 -1.20543 0.00000 0.00000 0.00012 0.00012 -1.20532 D120 -0.79837 0.00000 0.00000 0.00011 0.00011 -0.79825 D121 3.12863 0.00000 0.00000 0.00009 0.00009 3.12872 D122 0.45677 0.00000 0.00000 0.00026 0.00026 0.45702 D123 -0.47216 0.00000 0.00000 0.00005 0.00005 -0.47211 D124 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D125 -0.47831 0.00000 0.00000 0.00008 0.00008 -0.47824 D126 -2.32513 0.00000 0.00000 -0.00004 -0.00004 -2.32517 D127 1.32001 0.00000 0.00000 0.00002 0.00002 1.32003 D128 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 D129 0.47217 0.00000 0.00000 0.00002 0.00002 0.47219 D130 -0.00615 0.00000 0.00000 0.00008 0.00008 -0.00607 D131 -1.85297 0.00000 0.00000 -0.00003 -0.00003 -1.85300 D132 1.79217 0.00000 0.00000 0.00003 0.00003 1.79220 D133 0.00615 0.00000 0.00000 0.00010 0.00010 0.00625 D134 0.47832 0.00000 0.00000 0.00005 0.00005 0.47838 D135 0.00000 0.00000 0.00000 0.00012 0.00012 0.00012 D136 -1.84682 0.00000 0.00000 0.00000 0.00000 -1.84682 D137 1.79832 0.00000 0.00000 0.00006 0.00006 1.79838 D138 1.85297 0.00000 0.00000 0.00012 0.00012 1.85308 D139 2.32514 0.00000 0.00000 0.00007 0.00007 2.32521 D140 1.84681 0.00000 0.00000 0.00014 0.00014 1.84695 D141 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D142 -2.63805 0.00000 0.00000 0.00008 0.00008 -2.63796 D143 -1.79204 0.00000 0.00000 -0.00006 -0.00006 -1.79209 D144 -1.31986 0.00000 0.00000 -0.00010 -0.00010 -1.31996 D145 -1.79819 0.00000 0.00000 -0.00003 -0.00003 -1.79822 D146 2.63818 0.00000 0.00000 -0.00015 -0.00015 2.63803 D147 0.00013 0.00000 0.00000 -0.00009 -0.00009 0.00004 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000221 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.123776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,18) 2.635 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,18) 2.1705 -DE/DX = 0.0 ! ! R8 R(2,20) 2.4234 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5221 -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) 1.4898 -DE/DX = 0.0 ! ! R13 R(4,10) 1.124 -DE/DX = 0.0 ! ! R14 R(4,13) 1.1262 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1023 -DE/DX = 0.0 ! ! R17 R(5,19) 2.1703 -DE/DX = 0.0 ! ! R18 R(5,21) 2.4234 -DE/DX = 0.0 ! ! R19 R(6,12) 1.0995 -DE/DX = 0.0 ! ! R20 R(6,19) 2.635 -DE/DX = 0.0 ! ! R21 R(8,18) 2.5603 -DE/DX = 0.0 ! ! R22 R(9,17) 2.4162 -DE/DX = 0.0 ! ! R23 R(10,15) 2.4163 -DE/DX = 0.0 ! ! R24 R(11,19) 2.5601 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4096 -DE/DX = 0.0 ! ! R26 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R27 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R28 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R29 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R30 R(17,22) 1.2205 -DE/DX = 0.0 ! ! R31 R(18,19) 1.4101 -DE/DX = 0.0 ! ! R32 R(18,20) 1.0926 -DE/DX = 0.0 ! ! R33 R(19,21) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1165 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.767 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3955 -DE/DX = 0.0 ! ! A4 A(6,1,18) 90.1432 -DE/DX = 0.0 ! ! A5 A(7,1,18) 115.7752 -DE/DX = 0.0 ! ! A6 A(1,2,3) 119.6959 -DE/DX = 0.0 ! ! A7 A(1,2,8) 120.4809 -DE/DX = 0.0 ! ! A8 A(1,2,20) 82.9601 -DE/DX = 0.0 ! ! A9 A(3,2,8) 115.858 -DE/DX = 0.0 ! ! A10 A(3,2,18) 99.802 -DE/DX = 0.0 ! ! A11 A(3,2,20) 126.1868 -DE/DX = 0.0 ! ! A12 A(8,2,20) 81.1875 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5169 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.2451 -DE/DX = 0.0 ! ! A15 A(2,3,14) 107.3159 -DE/DX = 0.0 ! ! A16 A(4,3,9) 110.0251 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.157 -DE/DX = 0.0 ! ! A18 A(9,3,14) 106.2858 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5169 -DE/DX = 0.0 ! ! A20 A(3,4,10) 110.0253 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.1569 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.245 -DE/DX = 0.0 ! ! A23 A(5,4,13) 107.3157 -DE/DX = 0.0 ! ! A24 A(10,4,13) 106.2861 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.6944 -DE/DX = 0.0 ! ! A26 A(4,5,11) 115.8582 -DE/DX = 0.0 ! ! A27 A(4,5,19) 99.8062 -DE/DX = 0.0 ! ! A28 A(4,5,21) 126.1912 -DE/DX = 0.0 ! ! A29 A(6,5,11) 120.4805 -DE/DX = 0.0 ! ! A30 A(6,5,21) 82.9614 -DE/DX = 0.0 ! ! A31 A(11,5,21) 81.1857 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.116 -DE/DX = 0.0 ! ! A33 A(1,6,12) 120.396 -DE/DX = 0.0 ! ! A34 A(1,6,19) 90.147 -DE/DX = 0.0 ! ! A35 A(5,6,12) 120.7672 -DE/DX = 0.0 ! ! A36 A(12,6,19) 115.774 -DE/DX = 0.0 ! ! A37 A(3,9,17) 106.8218 -DE/DX = 0.0 ! ! A38 A(4,10,15) 106.8165 -DE/DX = 0.0 ! ! A39 A(10,15,16) 88.1584 -DE/DX = 0.0 ! ! A40 A(10,15,19) 92.3524 -DE/DX = 0.0 ! ! A41 A(10,15,23) 89.2676 -DE/DX = 0.0 ! ! A42 A(16,15,19) 109.0502 -DE/DX = 0.0 ! ! A43 A(16,15,23) 116.0997 -DE/DX = 0.0 ! ! A44 A(19,15,23) 134.8499 -DE/DX = 0.0 ! ! A45 A(15,16,17) 107.9172 -DE/DX = 0.0 ! ! A46 A(9,17,16) 88.1567 -DE/DX = 0.0 ! ! A47 A(9,17,18) 92.3521 -DE/DX = 0.0 ! ! A48 A(9,17,22) 89.2701 -DE/DX = 0.0 ! ! A49 A(16,17,18) 109.0502 -DE/DX = 0.0 ! ! A50 A(16,17,22) 116.0992 -DE/DX = 0.0 ! ! A51 A(18,17,22) 134.8505 -DE/DX = 0.0 ! ! A52 A(1,18,8) 49.4047 -DE/DX = 0.0 ! ! A53 A(1,18,17) 130.97 -DE/DX = 0.0 ! ! A54 A(1,18,19) 89.8543 -DE/DX = 0.0 ! ! A55 A(1,18,20) 78.497 -DE/DX = 0.0 ! ! A56 A(2,18,17) 99.5846 -DE/DX = 0.0 ! ! A57 A(2,18,19) 107.4379 -DE/DX = 0.0 ! ! A58 A(8,18,17) 89.6229 -DE/DX = 0.0 ! ! A59 A(8,18,19) 132.7 -DE/DX = 0.0 ! ! A60 A(8,18,20) 74.6691 -DE/DX = 0.0 ! ! A61 A(17,18,19) 106.9871 -DE/DX = 0.0 ! ! A62 A(17,18,20) 120.4122 -DE/DX = 0.0 ! ! A63 A(19,18,20) 125.9837 -DE/DX = 0.0 ! ! A64 A(5,19,15) 99.5842 -DE/DX = 0.0 ! ! A65 A(5,19,18) 107.4397 -DE/DX = 0.0 ! ! A66 A(6,19,11) 49.4068 -DE/DX = 0.0 ! ! A67 A(6,19,15) 130.9706 -DE/DX = 0.0 ! ! A68 A(6,19,18) 89.8555 -DE/DX = 0.0 ! ! A69 A(6,19,21) 78.5013 -DE/DX = 0.0 ! ! A70 A(11,19,15) 89.622 -DE/DX = 0.0 ! ! A71 A(11,19,18) 132.7034 -DE/DX = 0.0 ! ! A72 A(11,19,21) 74.6732 -DE/DX = 0.0 ! ! A73 A(15,19,18) 106.9866 -DE/DX = 0.0 ! ! A74 A(15,19,21) 120.411 -DE/DX = 0.0 ! ! A75 A(18,19,21) 125.9816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.3591 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 168.9662 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) 93.5507 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 155.3318 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.3428 -DE/DX = 0.0 ! ! D6 D(7,1,2,20) -76.7584 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -170.3471 -DE/DX = 0.0 ! ! D9 D(2,1,6,19) -49.9745 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 170.3471 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -0.0006 -DE/DX = 0.0 ! ! D12 D(7,1,6,19) 120.372 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 49.9759 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -120.3717 -DE/DX = 0.0 ! ! D15 D(18,1,6,19) 0.0008 -DE/DX = 0.0 ! ! D16 D(6,1,18,8) -153.5474 -DE/DX = 0.0 ! ! D17 D(6,1,18,17) -112.6284 -DE/DX = 0.0 ! ! D18 D(6,1,18,19) -0.0015 -DE/DX = 0.0 ! ! D19 D(6,1,18,20) 126.8768 -DE/DX = 0.0 ! ! D20 D(7,1,18,8) 82.1838 -DE/DX = 0.0 ! ! D21 D(7,1,18,17) 123.1028 -DE/DX = 0.0 ! ! D22 D(7,1,18,19) -124.2703 -DE/DX = 0.0 ! ! D23 D(7,1,18,20) 2.608 -DE/DX = 0.0 ! ! D24 D(1,2,3,4) 32.8759 -DE/DX = 0.0 ! ! D25 D(1,2,3,9) 156.8306 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) -87.8242 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -169.408 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) -45.4534 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) 69.8919 -DE/DX = 0.0 ! ! D30 D(18,2,3,4) -65.9932 -DE/DX = 0.0 ! ! D31 D(18,2,3,9) 57.9615 -DE/DX = 0.0 ! ! D32 D(18,2,3,14) 173.3067 -DE/DX = 0.0 ! ! D33 D(20,2,3,4) -71.151 -DE/DX = 0.0 ! ! D34 D(20,2,3,9) 52.8037 -DE/DX = 0.0 ! ! D35 D(20,2,3,14) 168.1489 -DE/DX = 0.0 ! ! D36 D(3,2,18,17) -49.9235 -DE/DX = 0.0 ! ! D37 D(3,2,18,19) 61.3983 -DE/DX = 0.0 ! ! D38 D(2,3,4,5) 0.0052 -DE/DX = 0.0 ! ! D39 D(2,3,4,10) 124.0795 -DE/DX = 0.0 ! ! D40 D(2,3,4,13) -119.6512 -DE/DX = 0.0 ! ! D41 D(9,3,4,5) -124.069 -DE/DX = 0.0 ! ! D42 D(9,3,4,10) 0.0053 -DE/DX = 0.0 ! ! D43 D(9,3,4,13) 116.2746 -DE/DX = 0.0 ! ! D44 D(14,3,4,5) 119.662 -DE/DX = 0.0 ! ! D45 D(14,3,4,10) -116.2636 -DE/DX = 0.0 ! ! D46 D(14,3,4,13) 0.0056 -DE/DX = 0.0 ! ! D47 D(2,3,9,17) -42.4382 -DE/DX = 0.0 ! ! D48 D(4,3,9,17) 83.5121 -DE/DX = 0.0 ! ! D49 D(14,3,9,17) -158.4306 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) -32.8837 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) 169.4046 -DE/DX = 0.0 ! ! D52 D(3,4,5,19) 65.9894 -DE/DX = 0.0 ! ! D53 D(3,4,5,21) 71.1472 -DE/DX = 0.0 ! ! D54 D(10,4,5,6) -156.8387 -DE/DX = 0.0 ! ! D55 D(10,4,5,11) 45.4497 -DE/DX = 0.0 ! ! D56 D(10,4,5,19) -57.9655 -DE/DX = 0.0 ! ! D57 D(10,4,5,21) -52.8077 -DE/DX = 0.0 ! ! D58 D(13,4,5,6) 87.816 -DE/DX = 0.0 ! ! D59 D(13,4,5,11) -69.8957 -DE/DX = 0.0 ! ! D60 D(13,4,5,19) -173.3109 -DE/DX = 0.0 ! ! D61 D(13,4,5,21) -168.1531 -DE/DX = 0.0 ! ! D62 D(3,4,10,15) -83.5127 -DE/DX = 0.0 ! ! D63 D(5,4,10,15) 42.4377 -DE/DX = 0.0 ! ! D64 D(13,4,10,15) 158.43 -DE/DX = 0.0 ! ! D65 D(4,5,6,1) 34.3607 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -155.329 -DE/DX = 0.0 ! ! D67 D(11,5,6,1) -168.9691 -DE/DX = 0.0 ! ! D68 D(11,5,6,12) 1.3411 -DE/DX = 0.0 ! ! D69 D(21,5,6,1) -93.5548 -DE/DX = 0.0 ! ! D70 D(21,5,6,12) 76.7555 -DE/DX = 0.0 ! ! D71 D(4,5,19,15) 49.9242 -DE/DX = 0.0 ! ! D72 D(4,5,19,18) -61.3975 -DE/DX = 0.0 ! ! D73 D(1,6,19,11) 153.5458 -DE/DX = 0.0 ! ! D74 D(1,6,19,15) 112.6259 -DE/DX = 0.0 ! ! D75 D(1,6,19,18) -0.0015 -DE/DX = 0.0 ! ! D76 D(1,6,19,21) -126.8767 -DE/DX = 0.0 ! ! D77 D(12,6,19,11) -82.183 -DE/DX = 0.0 ! ! D78 D(12,6,19,15) -123.1029 -DE/DX = 0.0 ! ! D79 D(12,6,19,18) 124.2697 -DE/DX = 0.0 ! ! D80 D(12,6,19,21) -2.6055 -DE/DX = 0.0 ! ! D81 D(3,9,17,16) -104.985 -DE/DX = 0.0 ! ! D82 D(3,9,17,18) 4.012 -DE/DX = 0.0 ! ! D83 D(3,9,17,22) 138.8728 -DE/DX = 0.0 ! ! D84 D(4,10,15,16) 104.9833 -DE/DX = 0.0 ! ! D85 D(4,10,15,19) -4.0137 -DE/DX = 0.0 ! ! D86 D(4,10,15,23) -138.874 -DE/DX = 0.0 ! ! D87 D(10,15,16,17) -92.7813 -DE/DX = 0.0 ! ! D88 D(19,15,16,17) -0.9278 -DE/DX = 0.0 ! ! D89 D(23,15,16,17) 178.9374 -DE/DX = 0.0 ! ! D90 D(10,15,19,5) -22.244 -DE/DX = 0.0 ! ! D91 D(10,15,19,6) -15.7415 -DE/DX = 0.0 ! ! D92 D(10,15,19,11) -45.5687 -DE/DX = 0.0 ! ! D93 D(10,15,19,18) 89.434 -DE/DX = 0.0 ! ! D94 D(10,15,19,21) -117.4871 -DE/DX = 0.0 ! ! D95 D(16,15,19,5) -111.1071 -DE/DX = 0.0 ! ! D96 D(16,15,19,6) -104.6046 -DE/DX = 0.0 ! ! D97 D(16,15,19,11) -134.4318 -DE/DX = 0.0 ! ! D98 D(16,15,19,18) 0.5709 -DE/DX = 0.0 ! ! D99 D(16,15,19,21) 153.6498 -DE/DX = 0.0 ! ! D100 D(23,15,19,5) 69.0636 -DE/DX = 0.0 ! ! D101 D(23,15,19,6) 75.5661 -DE/DX = 0.0 ! ! D102 D(23,15,19,11) 45.7389 -DE/DX = 0.0 ! ! D103 D(23,15,19,18) -179.2584 -DE/DX = 0.0 ! ! D104 D(23,15,19,21) -26.1795 -DE/DX = 0.0 ! ! D105 D(15,16,17,9) 92.7803 -DE/DX = 0.0 ! ! D106 D(15,16,17,18) 0.9277 -DE/DX = 0.0 ! ! D107 D(15,16,17,22) -178.9364 -DE/DX = 0.0 ! ! D108 D(9,17,18,1) 15.7422 -DE/DX = 0.0 ! ! D109 D(9,17,18,2) 22.2446 -DE/DX = 0.0 ! ! D110 D(9,17,18,8) 45.5679 -DE/DX = 0.0 ! ! D111 D(9,17,18,19) -89.4318 -DE/DX = 0.0 ! ! D112 D(9,17,18,20) 117.4818 -DE/DX = 0.0 ! ! D113 D(16,17,18,1) 104.6034 -DE/DX = 0.0 ! ! D114 D(16,17,18,2) 111.1058 -DE/DX = 0.0 ! ! D115 D(16,17,18,8) 134.4291 -DE/DX = 0.0 ! ! D116 D(16,17,18,19) -0.5706 -DE/DX = 0.0 ! ! D117 D(16,17,18,20) -153.6571 -DE/DX = 0.0 ! ! D118 D(22,17,18,1) -75.5688 -DE/DX = 0.0 ! ! D119 D(22,17,18,2) -69.0663 -DE/DX = 0.0 ! ! D120 D(22,17,18,8) -45.7431 -DE/DX = 0.0 ! ! D121 D(22,17,18,19) 179.2573 -DE/DX = 0.0 ! ! D122 D(22,17,18,20) 26.1708 -DE/DX = 0.0 ! ! D123 D(1,18,19,5) -27.0528 -DE/DX = 0.0 ! ! D124 D(1,18,19,6) 0.0008 -DE/DX = 0.0 ! ! D125 D(1,18,19,11) -27.4052 -DE/DX = 0.0 ! ! D126 D(1,18,19,15) -133.2201 -DE/DX = 0.0 ! ! D127 D(1,18,19,21) 75.631 -DE/DX = 0.0 ! ! D128 D(2,18,19,5) -0.0001 -DE/DX = 0.0 ! ! D129 D(2,18,19,6) 27.0535 -DE/DX = 0.0 ! ! D130 D(2,18,19,11) -0.3526 -DE/DX = 0.0 ! ! D131 D(2,18,19,15) -106.1674 -DE/DX = 0.0 ! ! D132 D(2,18,19,21) 102.6837 -DE/DX = 0.0 ! ! D133 D(8,18,19,5) 0.3523 -DE/DX = 0.0 ! ! D134 D(8,18,19,6) 27.4059 -DE/DX = 0.0 ! ! D135 D(8,18,19,11) -0.0002 -DE/DX = 0.0 ! ! D136 D(8,18,19,15) -105.815 -DE/DX = 0.0 ! ! D137 D(8,18,19,21) 103.0361 -DE/DX = 0.0 ! ! D138 D(17,18,19,5) 106.1671 -DE/DX = 0.0 ! ! D139 D(17,18,19,6) 133.2207 -DE/DX = 0.0 ! ! D140 D(17,18,19,11) 105.8146 -DE/DX = 0.0 ! ! D141 D(17,18,19,15) -0.0002 -DE/DX = 0.0 ! ! D142 D(17,18,19,21) -151.1491 -DE/DX = 0.0 ! ! D143 D(20,18,19,5) -102.6762 -DE/DX = 0.0 ! ! D144 D(20,18,19,6) -75.6227 -DE/DX = 0.0 ! ! D145 D(20,18,19,11) -103.0287 -DE/DX = 0.0 ! ! D146 D(20,18,19,15) 151.1564 -DE/DX = 0.0 ! ! D147 D(20,18,19,21) 0.0076 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098750 2.067941 -0.001602 2 6 0 -0.163729 2.723941 0.798186 3 6 0 0.238334 2.128474 2.103235 4 6 0 0.237200 0.606392 2.102392 5 6 0 -0.165632 0.012969 0.796642 6 6 0 -1.099731 0.671195 -0.002406 7 1 0 -1.705460 2.625090 -0.729863 8 1 0 -0.003946 3.809713 0.695596 9 1 0 1.248877 2.512450 2.411107 10 1 0 1.247139 0.220566 2.409930 11 1 0 -0.007404 -1.072919 0.692836 12 1 0 -1.707226 0.115730 -0.731297 13 1 0 -0.491459 0.236948 2.877514 14 1 0 -0.489698 2.498147 2.878837 15 6 0 2.630745 0.226780 0.429003 16 8 0 3.282782 1.365842 0.943258 17 6 0 2.632421 2.506424 0.430235 18 6 0 1.500664 2.072950 -0.433424 19 6 0 1.499619 0.662857 -0.434188 20 1 0 1.144247 2.715599 -1.241932 21 1 0 1.142346 0.021642 -1.243464 22 8 0 3.093518 3.584863 0.767973 23 8 0 3.090233 -0.852707 0.765583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394367 0.000000 3 C 2.494353 1.489762 0.000000 4 C 2.889235 2.519070 1.522083 0.000000 5 C 2.393912 2.710973 2.519074 1.489767 0.000000 6 C 1.396747 2.393912 2.889257 2.494345 1.394375 7 H 1.099488 2.172933 3.471513 3.983809 3.394770 8 H 2.172200 1.102251 2.206064 3.506921 3.801529 9 H 3.395601 2.154460 1.124019 2.179874 3.294652 10 H 3.838161 3.294717 2.179877 1.124019 2.154464 11 H 3.396805 3.801537 3.506926 2.206074 1.102255 12 H 2.171135 3.394771 3.983832 3.471503 2.172941 13 H 3.465638 3.258243 2.170248 1.126165 2.118102 14 H 2.975391 2.118100 1.126165 2.170250 3.258322 15 C 4.181438 3.765793 3.484698 2.945062 2.828532 16 O 4.536906 3.707279 3.346015 3.346031 3.707198 17 C 3.781585 2.828632 2.945069 3.484726 3.765724 18 C 2.635042 2.170451 2.833937 3.190219 2.921151 19 C 2.985450 2.921223 3.190202 2.833924 2.170336 20 H 2.643655 2.423418 3.515045 4.056599 3.629846 21 H 3.279035 3.629957 4.056646 3.515107 2.423410 22 O 4.524202 3.369237 3.472185 4.337109 4.835422 23 O 5.163946 4.835467 4.337059 3.472150 3.369127 6 7 8 9 10 6 C 0.000000 7 H 2.171130 0.000000 8 H 3.396800 2.516031 0.000000 9 H 3.838128 4.313523 2.489064 0.000000 10 H 3.395620 4.935370 4.169669 2.291885 0.000000 11 H 2.172205 4.310770 4.882635 4.169600 2.489055 12 H 1.099488 2.509361 4.310766 4.935333 4.313534 13 H 2.975316 4.493349 4.214628 2.902450 1.800452 14 H 3.465755 3.810106 2.592819 1.800449 2.902388 15 C 3.781543 5.088962 4.455343 3.326046 2.416293 16 O 4.536874 5.409953 4.103221 2.757909 2.758011 17 C 4.181412 4.491895 2.952864 2.416213 3.326161 18 C 2.985422 3.266797 2.560250 2.889275 3.402979 19 C 2.634981 3.769657 3.666037 3.402877 2.889355 20 H 3.278940 2.896763 2.503886 3.660180 4.424012 21 H 2.643682 3.892522 4.407201 4.423953 3.660306 22 O 5.163940 5.118092 3.106457 2.693076 4.174162 23 O 4.524144 6.109836 5.596160 4.174041 2.693100 11 12 13 14 15 11 H 0.000000 12 H 2.516036 0.000000 13 H 2.592851 3.810026 0.000000 14 H 4.214703 4.493480 2.261200 0.000000 15 C 2.952736 4.491839 3.967803 4.571428 0.000000 16 O 4.103119 5.409907 4.388695 4.388643 1.409636 17 C 4.455259 5.088921 4.571469 3.967789 2.279646 18 C 3.665955 3.769615 4.278056 3.887596 2.330066 19 C 2.560121 3.266722 3.887564 4.278061 1.488189 20 H 4.407096 3.892424 5.078295 4.438221 3.346031 21 H 2.503847 2.896761 4.438258 5.078387 2.248235 22 O 5.596097 6.109815 5.339547 4.298388 3.406726 23 O 3.106306 5.118020 4.298385 5.339473 1.220535 16 17 18 19 20 16 O 0.000000 17 C 1.409641 0.000000 18 C 2.360338 1.488180 0.000000 19 C 2.360342 2.330066 1.410094 0.000000 20 H 3.342190 2.248235 1.092574 2.234389 0.000000 21 H 3.342169 3.346003 2.234373 1.092579 2.693958 22 O 2.233965 1.220535 2.503282 3.538902 2.931723 23 O 2.233966 3.406731 3.538900 2.503285 4.533187 21 22 23 21 H 0.000000 22 O 4.533155 0.000000 23 O 2.931727 4.437572 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 2.306560 -0.698361 -0.663516 2 6 0 1.370630 -1.355488 0.134280 3 6 0 0.965851 -0.761032 1.438951 4 6 0 0.965863 0.761051 1.438941 5 6 0 1.370534 1.355486 0.134221 6 6 0 2.306511 0.698386 -0.663556 7 1 0 2.914951 -1.254663 -1.391021 8 1 0 1.211827 -2.441321 0.030818 9 1 0 -0.044944 -1.145921 1.744849 10 1 0 -0.044896 1.145964 1.744927 11 1 0 1.211686 2.441314 0.030732 12 1 0 2.914867 1.254698 -1.391082 13 1 0 1.692895 1.130608 2.215535 14 1 0 1.692801 -1.130593 2.215620 15 6 0 -1.425038 1.139815 -0.238415 16 8 0 -2.077130 -0.000009 0.274078 17 6 0 -1.425034 -1.139831 -0.238432 18 6 0 -0.292092 -0.705049 -1.099877 19 6 0 -0.292086 0.705045 -1.099869 20 1 0 0.066210 -1.346992 -1.908113 21 1 0 0.066125 1.346966 -1.908170 22 8 0 -1.885924 -2.218793 0.097912 23 8 0 -1.885910 2.218778 0.097952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200601 0.8808914 0.6754409 ********************************************************************** 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 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 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 0.13248 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 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148977 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080733 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148961 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 O 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 C 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 0.859924 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 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 O 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 C 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 0.897096 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897094 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677297 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.264542 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677292 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205208 19 C 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 O 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 C 4.205160 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829371 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829377 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263257 Mulliken atomic charges: 1 1 C -0.148977 2 C -0.080719 3 C -0.151513 4 C -0.151512 5 C -0.080733 6 C -0.148961 7 H 0.140076 8 H 0.138112 9 H 0.107496 10 H 0.107496 11 H 0.138112 12 H 0.140076 13 H 0.102904 14 H 0.102906 15 C 0.322703 16 O -0.264542 17 C 0.322708 18 C -0.205208 19 C -0.205160 20 H 0.170629 21 H 0.170623 22 O -0.263258 23 O -0.263257 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008902 2 C 0.057393 3 C 0.058888 4 C 0.058888 5 C 0.057379 6 C -0.008885 15 C 0.322703 16 O -0.264542 17 C 0.322708 18 C -0.034580 19 C -0.034537 22 O -0.263258 23 O -0.263257 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= 0.0001 Z= -1.7786 Tot= 5.5639 N-N= 4.705624112605D+02 E-N=-8.432761623994D+02 KE=-4.715053660031D+01 1|1|UNPC-CHWS-LAP72|FTS|RAM1|ZDO|C10H10O3|ECM10|07-Dec-2012|0||# opt=( calcfc,ts) freq am1 geom=connectivity||exo opt final||0,1|C,-1.0987498 414,2.0679409066,-0.0016021646|C,-0.1637292509,2.7239409666,0.79818589 37|C,0.2383338511,2.1284735115,2.1032351975|C,0.2372000257,0.606391619 8,2.102391796|C,-0.1656317152,0.0129688582,0.796642469|C,-1.0997306387 ,0.6711946852,-0.002406338|H,-1.7054597467,2.6250898405,-0.7298625008| H,-0.0039457204,3.8097133648,0.6955955063|H,1.2488766839,2.5124496458, 2.4111070864|H,1.2471393991,0.2205656076,2.4099301127|H,-0.0074036167, -1.0729194349,0.6928361099|H,-1.7072256296,0.1157295117,-0.7312972572| H,-0.4914591035,0.2369475126,2.8775136592|H,-0.4896978921,2.4981466655 ,2.8788374774|C,2.630744565,0.2267795065,0.4290031063|O,3.2827816358,1 .3658423019,0.9432576384|C,2.6324210298,2.506424445,0.4302350415|C,1.5 006639817,2.0729498521,-0.4334236527|C,1.4996191142,0.6628565399,-0.43 41877581|H,1.1442466695,2.7155989439,-1.2419324829|H,1.1423460997,0.02 16419391,-1.2434643588|O,3.0935178629,3.5848629218,0.7679731569|O,3.09 02332369,-0.8527067516,0.765583262||Version=EM64W-G09RevC.01|State=1-A |HF=-0.0504198|RMSD=6.095e-009|RMSF=5.149e-006|Dipole=-2.0729262,0.001 8841,-0.7033759|PG=C01 [X(C10H10O3)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 04:39:57 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 2\exo\exo opt final.chk ------------- exo opt final ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0987498414,2.0679409066,-0.0016021646 C,0,-0.1637292509,2.7239409666,0.7981858937 C,0,0.2383338511,2.1284735115,2.1032351975 C,0,0.2372000257,0.6063916198,2.102391796 C,0,-0.1656317152,0.0129688582,0.796642469 C,0,-1.0997306387,0.6711946852,-0.002406338 H,0,-1.7054597467,2.6250898405,-0.7298625008 H,0,-0.0039457204,3.8097133648,0.6955955063 H,0,1.2488766839,2.5124496458,2.4111070864 H,0,1.2471393991,0.2205656076,2.4099301127 H,0,-0.0074036167,-1.0729194349,0.6928361099 H,0,-1.7072256296,0.1157295117,-0.7312972572 H,0,-0.4914591035,0.2369475126,2.8775136592 H,0,-0.4896978921,2.4981466655,2.8788374774 C,0,2.630744565,0.2267795065,0.4290031063 O,0,3.2827816358,1.3658423019,0.9432576384 C,0,2.6324210298,2.506424445,0.4302350415 C,0,1.5006639817,2.0729498521,-0.4334236527 C,0,1.4996191142,0.6628565399,-0.4341877581 H,0,1.1442466695,2.7155989439,-1.2419324829 H,0,1.1423460997,0.0216419391,-1.2434643588 O,0,3.0935178629,3.5848629218,0.7679731569 O,0,3.0902332369,-0.8527067516,0.765583262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3967 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(1,18) 2.635 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(2,18) 2.1705 calculate D2E/DX2 analytically ! ! R8 R(2,20) 2.4234 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5221 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) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.124 calculate D2E/DX2 analytically ! ! R14 R(4,13) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.1023 calculate D2E/DX2 analytically ! ! R17 R(5,19) 2.1703 calculate D2E/DX2 analytically ! ! R18 R(5,21) 2.4234 calculate D2E/DX2 analytically ! ! R19 R(6,12) 1.0995 calculate D2E/DX2 analytically ! ! R20 R(6,19) 2.635 calculate D2E/DX2 analytically ! ! R21 R(8,18) 2.5603 calculate D2E/DX2 analytically ! ! R22 R(9,17) 2.4162 calculate D2E/DX2 analytically ! ! R23 R(10,15) 2.4163 calculate D2E/DX2 analytically ! ! R24 R(11,19) 2.5601 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.4096 calculate D2E/DX2 analytically ! ! R26 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R27 R(15,23) 1.2205 calculate D2E/DX2 analytically ! ! R28 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R30 R(17,22) 1.2205 calculate D2E/DX2 analytically ! ! R31 R(18,19) 1.4101 calculate D2E/DX2 analytically ! ! R32 R(18,20) 1.0926 calculate D2E/DX2 analytically ! ! R33 R(19,21) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1165 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.767 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3955 calculate D2E/DX2 analytically ! ! A4 A(6,1,18) 90.1432 calculate D2E/DX2 analytically ! ! A5 A(7,1,18) 115.7752 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 119.6959 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 120.4809 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 82.9601 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 115.858 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 99.802 calculate D2E/DX2 analytically ! ! A11 A(3,2,20) 126.1868 calculate D2E/DX2 analytically ! ! A12 A(8,2,20) 81.1875 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.5169 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.2451 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 107.3159 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 110.0251 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 109.157 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 106.2858 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.5169 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 110.0253 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.1569 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 110.245 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 107.3157 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 106.2861 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 119.6944 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 115.8582 calculate D2E/DX2 analytically ! ! A27 A(4,5,19) 99.8062 calculate D2E/DX2 analytically ! ! A28 A(4,5,21) 126.1912 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 120.4805 calculate D2E/DX2 analytically ! ! A30 A(6,5,21) 82.9614 calculate D2E/DX2 analytically ! ! A31 A(11,5,21) 81.1857 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 118.116 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 120.396 calculate D2E/DX2 analytically ! ! A34 A(1,6,19) 90.147 calculate D2E/DX2 analytically ! ! A35 A(5,6,12) 120.7672 calculate D2E/DX2 analytically ! ! A36 A(12,6,19) 115.774 calculate D2E/DX2 analytically ! ! A37 A(3,9,17) 106.8218 calculate D2E/DX2 analytically ! ! A38 A(4,10,15) 106.8165 calculate D2E/DX2 analytically ! ! A39 A(10,15,16) 88.1584 calculate D2E/DX2 analytically ! ! A40 A(10,15,19) 92.3524 calculate D2E/DX2 analytically ! ! A41 A(10,15,23) 89.2676 calculate D2E/DX2 analytically ! ! A42 A(16,15,19) 109.0502 calculate D2E/DX2 analytically ! ! A43 A(16,15,23) 116.0997 calculate D2E/DX2 analytically ! ! A44 A(19,15,23) 134.8499 calculate D2E/DX2 analytically ! ! A45 A(15,16,17) 107.9172 calculate D2E/DX2 analytically ! ! A46 A(9,17,16) 88.1567 calculate D2E/DX2 analytically ! ! A47 A(9,17,18) 92.3521 calculate D2E/DX2 analytically ! ! A48 A(9,17,22) 89.2701 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 109.0502 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 116.0992 calculate D2E/DX2 analytically ! ! A51 A(18,17,22) 134.8505 calculate D2E/DX2 analytically ! ! A52 A(1,18,8) 49.4047 calculate D2E/DX2 analytically ! ! A53 A(1,18,17) 130.97 calculate D2E/DX2 analytically ! ! A54 A(1,18,19) 89.8543 calculate D2E/DX2 analytically ! ! A55 A(1,18,20) 78.497 calculate D2E/DX2 analytically ! ! A56 A(2,18,17) 99.5846 calculate D2E/DX2 analytically ! ! A57 A(2,18,19) 107.4379 calculate D2E/DX2 analytically ! ! A58 A(8,18,17) 89.6229 calculate D2E/DX2 analytically ! ! A59 A(8,18,19) 132.7 calculate D2E/DX2 analytically ! ! A60 A(8,18,20) 74.6691 calculate D2E/DX2 analytically ! ! A61 A(17,18,19) 106.9871 calculate D2E/DX2 analytically ! ! A62 A(17,18,20) 120.4122 calculate D2E/DX2 analytically ! ! A63 A(19,18,20) 125.9837 calculate D2E/DX2 analytically ! ! A64 A(5,19,15) 99.5842 calculate D2E/DX2 analytically ! ! A65 A(5,19,18) 107.4397 calculate D2E/DX2 analytically ! ! A66 A(6,19,11) 49.4068 calculate D2E/DX2 analytically ! ! A67 A(6,19,15) 130.9706 calculate D2E/DX2 analytically ! ! A68 A(6,19,18) 89.8555 calculate D2E/DX2 analytically ! ! A69 A(6,19,21) 78.5013 calculate D2E/DX2 analytically ! ! A70 A(11,19,15) 89.622 calculate D2E/DX2 analytically ! ! A71 A(11,19,18) 132.7034 calculate D2E/DX2 analytically ! ! A72 A(11,19,21) 74.6732 calculate D2E/DX2 analytically ! ! A73 A(15,19,18) 106.9866 calculate D2E/DX2 analytically ! ! A74 A(15,19,21) 120.411 calculate D2E/DX2 analytically ! ! A75 A(18,19,21) 125.9816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -34.3591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.9662 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,20) 93.5507 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 155.3318 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.3428 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,20) -76.7584 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0006 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -170.3471 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,19) -49.9745 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 170.3471 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -0.0006 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,19) 120.372 calculate D2E/DX2 analytically ! ! D13 D(18,1,6,5) 49.9759 calculate D2E/DX2 analytically ! ! D14 D(18,1,6,12) -120.3717 calculate D2E/DX2 analytically ! ! D15 D(18,1,6,19) 0.0008 calculate D2E/DX2 analytically ! ! D16 D(6,1,18,8) -153.5474 calculate D2E/DX2 analytically ! ! D17 D(6,1,18,17) -112.6284 calculate D2E/DX2 analytically ! ! D18 D(6,1,18,19) -0.0015 calculate D2E/DX2 analytically ! ! D19 D(6,1,18,20) 126.8768 calculate D2E/DX2 analytically ! ! D20 D(7,1,18,8) 82.1838 calculate D2E/DX2 analytically ! ! D21 D(7,1,18,17) 123.1028 calculate D2E/DX2 analytically ! ! D22 D(7,1,18,19) -124.2703 calculate D2E/DX2 analytically ! ! D23 D(7,1,18,20) 2.608 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,4) 32.8759 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,9) 156.8306 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,14) -87.8242 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -169.408 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -45.4534 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) 69.8919 calculate D2E/DX2 analytically ! ! D30 D(18,2,3,4) -65.9932 calculate D2E/DX2 analytically ! ! D31 D(18,2,3,9) 57.9615 calculate D2E/DX2 analytically ! ! D32 D(18,2,3,14) 173.3067 calculate D2E/DX2 analytically ! ! D33 D(20,2,3,4) -71.151 calculate D2E/DX2 analytically ! ! D34 D(20,2,3,9) 52.8037 calculate D2E/DX2 analytically ! ! D35 D(20,2,3,14) 168.1489 calculate D2E/DX2 analytically ! ! D36 D(3,2,18,17) -49.9235 calculate D2E/DX2 analytically ! ! D37 D(3,2,18,19) 61.3983 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,5) 0.0052 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,10) 124.0795 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,13) -119.6512 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,5) -124.069 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,10) 0.0053 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,13) 116.2746 calculate D2E/DX2 analytically ! ! D44 D(14,3,4,5) 119.662 calculate D2E/DX2 analytically ! ! D45 D(14,3,4,10) -116.2636 calculate D2E/DX2 analytically ! ! D46 D(14,3,4,13) 0.0056 calculate D2E/DX2 analytically ! ! D47 D(2,3,9,17) -42.4382 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,17) 83.5121 calculate D2E/DX2 analytically ! ! D49 D(14,3,9,17) -158.4306 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,6) -32.8837 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) 169.4046 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,19) 65.9894 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,21) 71.1472 calculate D2E/DX2 analytically ! ! D54 D(10,4,5,6) -156.8387 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,11) 45.4497 calculate D2E/DX2 analytically ! ! D56 D(10,4,5,19) -57.9655 calculate D2E/DX2 analytically ! ! D57 D(10,4,5,21) -52.8077 calculate D2E/DX2 analytically ! ! D58 D(13,4,5,6) 87.816 calculate D2E/DX2 analytically ! ! D59 D(13,4,5,11) -69.8957 calculate D2E/DX2 analytically ! ! D60 D(13,4,5,19) -173.3109 calculate D2E/DX2 analytically ! ! D61 D(13,4,5,21) -168.1531 calculate D2E/DX2 analytically ! ! D62 D(3,4,10,15) -83.5127 calculate D2E/DX2 analytically ! ! D63 D(5,4,10,15) 42.4377 calculate D2E/DX2 analytically ! ! D64 D(13,4,10,15) 158.43 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,1) 34.3607 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -155.329 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,1) -168.9691 calculate D2E/DX2 analytically ! ! D68 D(11,5,6,12) 1.3411 calculate D2E/DX2 analytically ! ! D69 D(21,5,6,1) -93.5548 calculate D2E/DX2 analytically ! ! D70 D(21,5,6,12) 76.7555 calculate D2E/DX2 analytically ! ! D71 D(4,5,19,15) 49.9242 calculate D2E/DX2 analytically ! ! D72 D(4,5,19,18) -61.3975 calculate D2E/DX2 analytically ! ! D73 D(1,6,19,11) 153.5458 calculate D2E/DX2 analytically ! ! D74 D(1,6,19,15) 112.6259 calculate D2E/DX2 analytically ! ! D75 D(1,6,19,18) -0.0015 calculate D2E/DX2 analytically ! ! D76 D(1,6,19,21) -126.8767 calculate D2E/DX2 analytically ! ! D77 D(12,6,19,11) -82.183 calculate D2E/DX2 analytically ! ! D78 D(12,6,19,15) -123.1029 calculate D2E/DX2 analytically ! ! D79 D(12,6,19,18) 124.2697 calculate D2E/DX2 analytically ! ! D80 D(12,6,19,21) -2.6055 calculate D2E/DX2 analytically ! ! D81 D(3,9,17,16) -104.985 calculate D2E/DX2 analytically ! ! D82 D(3,9,17,18) 4.012 calculate D2E/DX2 analytically ! ! D83 D(3,9,17,22) 138.8728 calculate D2E/DX2 analytically ! ! D84 D(4,10,15,16) 104.9833 calculate D2E/DX2 analytically ! ! D85 D(4,10,15,19) -4.0137 calculate D2E/DX2 analytically ! ! D86 D(4,10,15,23) -138.874 calculate D2E/DX2 analytically ! ! D87 D(10,15,16,17) -92.7813 calculate D2E/DX2 analytically ! ! D88 D(19,15,16,17) -0.9278 calculate D2E/DX2 analytically ! ! D89 D(23,15,16,17) 178.9374 calculate D2E/DX2 analytically ! ! D90 D(10,15,19,5) -22.244 calculate D2E/DX2 analytically ! ! D91 D(10,15,19,6) -15.7415 calculate D2E/DX2 analytically ! ! D92 D(10,15,19,11) -45.5687 calculate D2E/DX2 analytically ! ! D93 D(10,15,19,18) 89.434 calculate D2E/DX2 analytically ! ! D94 D(10,15,19,21) -117.4871 calculate D2E/DX2 analytically ! ! D95 D(16,15,19,5) -111.1071 calculate D2E/DX2 analytically ! ! D96 D(16,15,19,6) -104.6046 calculate D2E/DX2 analytically ! ! D97 D(16,15,19,11) -134.4318 calculate D2E/DX2 analytically ! ! D98 D(16,15,19,18) 0.5709 calculate D2E/DX2 analytically ! ! D99 D(16,15,19,21) 153.6498 calculate D2E/DX2 analytically ! ! D100 D(23,15,19,5) 69.0636 calculate D2E/DX2 analytically ! ! D101 D(23,15,19,6) 75.5661 calculate D2E/DX2 analytically ! ! D102 D(23,15,19,11) 45.7389 calculate D2E/DX2 analytically ! ! D103 D(23,15,19,18) -179.2584 calculate D2E/DX2 analytically ! ! D104 D(23,15,19,21) -26.1795 calculate D2E/DX2 analytically ! ! D105 D(15,16,17,9) 92.7803 calculate D2E/DX2 analytically ! ! D106 D(15,16,17,18) 0.9277 calculate D2E/DX2 analytically ! ! D107 D(15,16,17,22) -178.9364 calculate D2E/DX2 analytically ! ! D108 D(9,17,18,1) 15.7422 calculate D2E/DX2 analytically ! ! D109 D(9,17,18,2) 22.2446 calculate D2E/DX2 analytically ! ! D110 D(9,17,18,8) 45.5679 calculate D2E/DX2 analytically ! ! D111 D(9,17,18,19) -89.4318 calculate D2E/DX2 analytically ! ! D112 D(9,17,18,20) 117.4818 calculate D2E/DX2 analytically ! ! D113 D(16,17,18,1) 104.6034 calculate D2E/DX2 analytically ! ! D114 D(16,17,18,2) 111.1058 calculate D2E/DX2 analytically ! ! D115 D(16,17,18,8) 134.4291 calculate D2E/DX2 analytically ! ! D116 D(16,17,18,19) -0.5706 calculate D2E/DX2 analytically ! ! D117 D(16,17,18,20) -153.6571 calculate D2E/DX2 analytically ! ! D118 D(22,17,18,1) -75.5688 calculate D2E/DX2 analytically ! ! D119 D(22,17,18,2) -69.0663 calculate D2E/DX2 analytically ! ! D120 D(22,17,18,8) -45.7431 calculate D2E/DX2 analytically ! ! D121 D(22,17,18,19) 179.2573 calculate D2E/DX2 analytically ! ! D122 D(22,17,18,20) 26.1708 calculate D2E/DX2 analytically ! ! D123 D(1,18,19,5) -27.0528 calculate D2E/DX2 analytically ! ! D124 D(1,18,19,6) 0.0008 calculate D2E/DX2 analytically ! ! D125 D(1,18,19,11) -27.4052 calculate D2E/DX2 analytically ! ! D126 D(1,18,19,15) -133.2201 calculate D2E/DX2 analytically ! ! D127 D(1,18,19,21) 75.631 calculate D2E/DX2 analytically ! ! D128 D(2,18,19,5) -0.0001 calculate D2E/DX2 analytically ! ! D129 D(2,18,19,6) 27.0535 calculate D2E/DX2 analytically ! ! D130 D(2,18,19,11) -0.3526 calculate D2E/DX2 analytically ! ! D131 D(2,18,19,15) -106.1674 calculate D2E/DX2 analytically ! ! D132 D(2,18,19,21) 102.6837 calculate D2E/DX2 analytically ! ! D133 D(8,18,19,5) 0.3523 calculate D2E/DX2 analytically ! ! D134 D(8,18,19,6) 27.4059 calculate D2E/DX2 analytically ! ! D135 D(8,18,19,11) -0.0002 calculate D2E/DX2 analytically ! ! D136 D(8,18,19,15) -105.815 calculate D2E/DX2 analytically ! ! D137 D(8,18,19,21) 103.0361 calculate D2E/DX2 analytically ! ! D138 D(17,18,19,5) 106.1671 calculate D2E/DX2 analytically ! ! D139 D(17,18,19,6) 133.2207 calculate D2E/DX2 analytically ! ! D140 D(17,18,19,11) 105.8146 calculate D2E/DX2 analytically ! ! D141 D(17,18,19,15) -0.0002 calculate D2E/DX2 analytically ! ! D142 D(17,18,19,21) -151.1491 calculate D2E/DX2 analytically ! ! D143 D(20,18,19,5) -102.6762 calculate D2E/DX2 analytically ! ! D144 D(20,18,19,6) -75.6227 calculate D2E/DX2 analytically ! ! D145 D(20,18,19,11) -103.0287 calculate D2E/DX2 analytically ! ! D146 D(20,18,19,15) 151.1564 calculate D2E/DX2 analytically ! ! D147 D(20,18,19,21) 0.0076 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 -1.098750 2.067941 -0.001602 2 6 0 -0.163729 2.723941 0.798186 3 6 0 0.238334 2.128474 2.103235 4 6 0 0.237200 0.606392 2.102392 5 6 0 -0.165632 0.012969 0.796642 6 6 0 -1.099731 0.671195 -0.002406 7 1 0 -1.705460 2.625090 -0.729863 8 1 0 -0.003946 3.809713 0.695596 9 1 0 1.248877 2.512450 2.411107 10 1 0 1.247139 0.220566 2.409930 11 1 0 -0.007404 -1.072919 0.692836 12 1 0 -1.707226 0.115730 -0.731297 13 1 0 -0.491459 0.236948 2.877514 14 1 0 -0.489698 2.498147 2.878837 15 6 0 2.630745 0.226780 0.429003 16 8 0 3.282782 1.365842 0.943258 17 6 0 2.632421 2.506424 0.430235 18 6 0 1.500664 2.072950 -0.433424 19 6 0 1.499619 0.662857 -0.434188 20 1 0 1.144247 2.715599 -1.241932 21 1 0 1.142346 0.021642 -1.243464 22 8 0 3.093518 3.584863 0.767973 23 8 0 3.090233 -0.852707 0.765583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394367 0.000000 3 C 2.494353 1.489762 0.000000 4 C 2.889235 2.519070 1.522083 0.000000 5 C 2.393912 2.710973 2.519074 1.489767 0.000000 6 C 1.396747 2.393912 2.889257 2.494345 1.394375 7 H 1.099488 2.172933 3.471513 3.983809 3.394770 8 H 2.172200 1.102251 2.206064 3.506921 3.801529 9 H 3.395601 2.154460 1.124019 2.179874 3.294652 10 H 3.838161 3.294717 2.179877 1.124019 2.154464 11 H 3.396805 3.801537 3.506926 2.206074 1.102255 12 H 2.171135 3.394771 3.983832 3.471503 2.172941 13 H 3.465638 3.258243 2.170248 1.126165 2.118102 14 H 2.975391 2.118100 1.126165 2.170250 3.258322 15 C 4.181438 3.765793 3.484698 2.945062 2.828532 16 O 4.536906 3.707279 3.346015 3.346031 3.707198 17 C 3.781585 2.828632 2.945069 3.484726 3.765724 18 C 2.635042 2.170451 2.833937 3.190219 2.921151 19 C 2.985450 2.921223 3.190202 2.833924 2.170336 20 H 2.643655 2.423418 3.515045 4.056599 3.629846 21 H 3.279035 3.629957 4.056646 3.515107 2.423410 22 O 4.524202 3.369237 3.472185 4.337109 4.835422 23 O 5.163946 4.835467 4.337059 3.472150 3.369127 6 7 8 9 10 6 C 0.000000 7 H 2.171130 0.000000 8 H 3.396800 2.516031 0.000000 9 H 3.838128 4.313523 2.489064 0.000000 10 H 3.395620 4.935370 4.169669 2.291885 0.000000 11 H 2.172205 4.310770 4.882635 4.169600 2.489055 12 H 1.099488 2.509361 4.310766 4.935333 4.313534 13 H 2.975316 4.493349 4.214628 2.902450 1.800452 14 H 3.465755 3.810106 2.592819 1.800449 2.902388 15 C 3.781543 5.088962 4.455343 3.326046 2.416293 16 O 4.536874 5.409953 4.103221 2.757909 2.758011 17 C 4.181412 4.491895 2.952864 2.416213 3.326161 18 C 2.985422 3.266797 2.560250 2.889275 3.402979 19 C 2.634981 3.769657 3.666037 3.402877 2.889355 20 H 3.278940 2.896763 2.503886 3.660180 4.424012 21 H 2.643682 3.892522 4.407201 4.423953 3.660306 22 O 5.163940 5.118092 3.106457 2.693076 4.174162 23 O 4.524144 6.109836 5.596160 4.174041 2.693100 11 12 13 14 15 11 H 0.000000 12 H 2.516036 0.000000 13 H 2.592851 3.810026 0.000000 14 H 4.214703 4.493480 2.261200 0.000000 15 C 2.952736 4.491839 3.967803 4.571428 0.000000 16 O 4.103119 5.409907 4.388695 4.388643 1.409636 17 C 4.455259 5.088921 4.571469 3.967789 2.279646 18 C 3.665955 3.769615 4.278056 3.887596 2.330066 19 C 2.560121 3.266722 3.887564 4.278061 1.488189 20 H 4.407096 3.892424 5.078295 4.438221 3.346031 21 H 2.503847 2.896761 4.438258 5.078387 2.248235 22 O 5.596097 6.109815 5.339547 4.298388 3.406726 23 O 3.106306 5.118020 4.298385 5.339473 1.220535 16 17 18 19 20 16 O 0.000000 17 C 1.409641 0.000000 18 C 2.360338 1.488180 0.000000 19 C 2.360342 2.330066 1.410094 0.000000 20 H 3.342190 2.248235 1.092574 2.234389 0.000000 21 H 3.342169 3.346003 2.234373 1.092579 2.693958 22 O 2.233965 1.220535 2.503282 3.538902 2.931723 23 O 2.233966 3.406731 3.538900 2.503285 4.533187 21 22 23 21 H 0.000000 22 O 4.533155 0.000000 23 O 2.931727 4.437572 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 2.306560 -0.698361 -0.663516 2 6 0 1.370630 -1.355488 0.134280 3 6 0 0.965851 -0.761032 1.438951 4 6 0 0.965863 0.761051 1.438941 5 6 0 1.370534 1.355486 0.134221 6 6 0 2.306511 0.698386 -0.663556 7 1 0 2.914951 -1.254663 -1.391021 8 1 0 1.211827 -2.441321 0.030818 9 1 0 -0.044944 -1.145921 1.744849 10 1 0 -0.044896 1.145964 1.744927 11 1 0 1.211686 2.441314 0.030732 12 1 0 2.914867 1.254698 -1.391082 13 1 0 1.692895 1.130608 2.215535 14 1 0 1.692801 -1.130593 2.215620 15 6 0 -1.425038 1.139815 -0.238415 16 8 0 -2.077130 -0.000009 0.274078 17 6 0 -1.425034 -1.139831 -0.238432 18 6 0 -0.292092 -0.705049 -1.099877 19 6 0 -0.292086 0.705045 -1.099869 20 1 0 0.066210 -1.346992 -1.908113 21 1 0 0.066125 1.346966 -1.908170 22 8 0 -1.885924 -2.218793 0.097912 23 8 0 -1.885910 2.218778 0.097952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200601 0.8808914 0.6754409 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 470.5624112605 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\ecm10\Desktop\3rd year BEARPARK complabs\Diels Alder\diels alder 2\exo\exo opt final.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) = -0.504198466379E-01 A.U. after 2 cycles Convg = 0.8802D-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=1.50D-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= 8 RMS=4.76D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 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 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 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 0.13248 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 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148977 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080719 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151513 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080733 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148961 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 O 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 C 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 0.859924 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861888 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859924 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 O 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 C 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 0.897096 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897094 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677297 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.264542 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677292 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205208 19 C 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 O 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 C 4.205160 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829371 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829377 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263258 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263257 Mulliken atomic charges: 1 1 C -0.148977 2 C -0.080719 3 C -0.151513 4 C -0.151512 5 C -0.080733 6 C -0.148961 7 H 0.140076 8 H 0.138112 9 H 0.107496 10 H 0.107496 11 H 0.138112 12 H 0.140076 13 H 0.102904 14 H 0.102906 15 C 0.322703 16 O -0.264542 17 C 0.322708 18 C -0.205208 19 C -0.205160 20 H 0.170629 21 H 0.170623 22 O -0.263258 23 O -0.263257 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008902 2 C 0.057393 3 C 0.058888 4 C 0.058888 5 C 0.057379 6 C -0.008885 15 C 0.322703 16 O -0.264542 17 C 0.322708 18 C -0.034580 19 C -0.034537 22 O -0.263258 23 O -0.263257 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157139 2 C -0.119371 3 C -0.063196 4 C -0.063173 5 C -0.119494 6 C -0.157063 7 H 0.140649 8 H 0.098359 9 H 0.057115 10 H 0.057114 11 H 0.098372 12 H 0.140651 13 H 0.058145 14 H 0.058151 15 C 1.154967 16 O -0.819591 17 C 1.155033 18 C -0.136167 19 C -0.135991 20 H 0.094471 21 H 0.094455 22 O -0.718165 23 O -0.718150 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016490 2 C -0.021012 3 C 0.052070 4 C 0.052086 5 C -0.021123 6 C -0.016412 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 1.154967 16 O -0.819591 17 C 1.155033 18 C -0.041696 19 C -0.041536 20 H 0.000000 21 H 0.000000 22 O -0.718165 23 O -0.718150 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= 0.0001 Z= -1.7786 Tot= 5.5639 N-N= 4.705624112605D+02 E-N=-8.432761624136D+02 KE=-4.715053660059D+01 Exact polarizability: 112.803 0.001 122.738 -7.071 -0.001 70.266 Approx polarizability: 87.607 0.002 117.867 -8.109 -0.001 51.677 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 --- -812.1394 -1.8755 -1.6994 -0.0047 0.1309 0.8180 Low frequencies --- 1.8101 60.8389 123.8588 ****** 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 -- -812.1394 60.8389 123.8588 Red. masses -- 7.0438 4.4892 7.1649 Frc consts -- 2.7373 0.0098 0.0648 IR Inten -- 96.8669 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 4 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 5 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 6 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 7 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 8 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 9 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 10 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 11 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 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 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 18 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 19 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 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 -- 139.2092 167.5102 218.9296 Red. masses -- 8.3667 14.3978 4.4324 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1499 0.3661 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 5 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 6 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 7 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 8 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 9 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 10 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 11 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 12 1 0.05 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 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 17 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 18 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 19 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 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 -- 234.7686 257.8353 359.4520 Red. masses -- 3.8325 1.9112 3.0033 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3490 0.1318 2.8123 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 4 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 5 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 6 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 7 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 8 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 9 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 10 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 11 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 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 0.41 0.20 -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 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 17 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 18 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 19 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 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 -- 390.6280 446.6012 500.8114 Red. masses -- 11.0307 7.0446 2.1241 Frc consts -- 0.9917 0.8278 0.3139 IR Inten -- 19.5807 0.0297 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 -0.02 0.13 2 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 3 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 4 6 -0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 5 6 0.04 0.01 0.05 0.10 0.01 0.05 0.08 0.03 0.07 6 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 7 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 8 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 9 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 10 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 11 1 0.12 0.03 0.10 0.02 -0.01 0.05 0.10 0.03 0.08 12 1 -0.15 0.00 -0.13 -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 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 17 6 0.13 -0.01 -0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 18 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 19 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 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 -- 554.9174 581.9260 601.5157 Red. masses -- 6.2302 5.5740 5.5637 Frc consts -- 1.1303 1.1121 1.1861 IR Inten -- 17.4621 0.4705 1.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 2 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 3 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 4 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 5 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 6 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 7 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 8 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 9 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 10 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 11 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 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 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 17 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 18 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 19 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 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 -- 674.2421 698.0992 734.5555 Red. masses -- 6.7835 12.1763 6.0664 Frc consts -- 1.8169 3.4962 1.9286 IR Inten -- 9.2668 0.8764 4.8188 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 -0.02 3 6 -0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 4 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 5 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 0.02 6 6 0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 7 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 -0.03 0.00 -0.03 8 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 0.12 -0.04 0.10 9 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 10 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 11 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 -0.12 -0.04 -0.10 12 1 -0.07 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 -0.05 0.09 0.06 0.30 16 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 0.03 0.00 17 6 0.27 0.03 0.33 -0.05 0.39 -0.05 -0.09 0.06 -0.30 18 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 0.23 -0.20 0.07 19 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 -0.23 -0.20 -0.07 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 0.37 -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 -- 771.5497 802.3522 819.7815 Red. masses -- 5.8270 1.1455 1.2140 Frc consts -- 2.0437 0.4345 0.4807 IR Inten -- 7.5769 72.0934 0.3815 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 3 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 4 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 5 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 6 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 7 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 8 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 9 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 10 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 11 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 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 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 17 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 18 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 19 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 20 1 0.24 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 -- 877.5914 891.9623 971.0940 Red. masses -- 1.5091 1.1531 1.4854 Frc consts -- 0.6848 0.5405 0.8253 IR Inten -- 1.2853 13.6341 1.0220 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 2 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 3 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 4 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 5 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 6 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 7 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 8 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 9 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 10 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 11 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 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 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 18 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 19 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 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 -- 976.7743 984.8590 996.8643 Red. masses -- 1.3221 1.4600 2.0538 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0543 2.7296 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 2 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 4 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 5 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 6 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 7 1 0.20 0.00 0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 8 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 9 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 10 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 11 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 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 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 18 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 19 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 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 -- 1059.1455 1063.8617 1068.9924 Red. masses -- 1.6383 2.0732 2.1181 Frc consts -- 1.0828 1.3825 1.4261 IR Inten -- 0.0559 1.9142 19.0434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 3 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 4 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 5 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 6 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 7 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 8 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 9 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 10 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 11 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 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 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 17 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 18 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 19 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 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 -- 1095.9803 1099.5968 1101.8411 Red. masses -- 1.1723 5.1610 1.6995 Frc consts -- 0.8296 3.6767 1.2156 IR Inten -- 3.2226 2.8523 9.3868 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 2 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.06 0.08 0.08 3 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.10 4 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 -0.01 0.10 5 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.06 0.08 -0.08 6 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 -0.01 7 1 -0.01 0.00 -0.01 -0.01 0.03 -0.02 -0.15 -0.36 0.20 8 1 0.13 -0.01 -0.04 0.15 0.00 -0.09 -0.15 0.11 0.02 9 1 -0.02 0.03 0.03 -0.01 0.00 0.01 0.07 -0.26 -0.12 10 1 -0.02 -0.03 0.03 -0.01 0.00 0.01 -0.07 -0.26 0.12 11 1 0.13 0.01 -0.04 0.15 0.00 -0.09 0.15 0.11 -0.02 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 8 -0.02 0.00 0.01 0.23 0.00 -0.17 0.00 0.03 0.00 17 6 0.03 0.00 0.00 0.01 0.07 -0.04 0.00 -0.01 0.00 18 6 -0.05 0.03 0.03 -0.23 0.01 0.20 0.04 -0.02 0.01 19 6 -0.05 -0.03 0.03 -0.23 -0.01 0.20 -0.04 -0.02 -0.01 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 0.07 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 -- 1160.6180 1167.5002 1182.3653 Red. masses -- 1.1602 1.1565 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3485 3.2326 0.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 2 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 4 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 5 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 6 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 7 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 8 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 9 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 10 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 11 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 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 -0.01 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 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 17 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 19 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 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 -- 1198.6971 1203.1016 1208.2547 Red. masses -- 1.4807 1.5015 2.0213 Frc consts -- 1.2535 1.2805 1.7386 IR Inten -- 92.5239 0.8591 162.1985 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 0.01 0.01 2 6 -0.01 -0.01 0.02 0.03 0.09 0.02 -0.02 -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 0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 5 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 0.02 -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 0.11 0.27 -0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 8 1 -0.31 -0.01 0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 9 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 10 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 11 1 0.31 -0.01 -0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 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 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 17 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 18 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 0.02 19 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 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 -- 1242.7574 1304.0024 1335.8935 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2002 0.0537 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 2 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 3 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 4 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 5 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 6 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 7 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 8 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 9 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 10 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 11 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 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 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 18 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 19 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 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 -- 1391.5310 1401.5381 1409.4173 Red. masses -- 8.1488 1.1166 3.5018 Frc consts -- 9.2967 1.2923 4.0985 IR Inten -- 220.3900 5.3846 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 4 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 5 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 6 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 7 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 8 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 9 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 10 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 11 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 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 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.11 0.02 0.09 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 -- 1415.1946 1442.3926 1470.7829 Red. masses -- 1.1212 2.2877 6.0540 Frc consts -- 1.3230 2.8042 7.7159 IR Inten -- 3.2348 2.8753 95.6679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 2 6 0.00 0.01 0.00 -0.02 0.08 0.08 0.02 0.06 -0.18 3 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 4 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 5 6 0.00 -0.01 0.00 0.02 0.07 -0.08 0.02 -0.06 -0.18 6 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 7 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 8 1 0.00 0.01 -0.01 0.05 0.07 -0.02 0.13 0.01 0.11 9 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 10 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 11 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 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 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 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 -- 1544.1580 1665.7432 1691.7822 Red. masses -- 4.5787 9.5869 8.3911 Frc consts -- 6.4324 15.6727 14.1500 IR Inten -- 1.9042 14.3315 17.1314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 3 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 4 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 5 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 6 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 7 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 8 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 9 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 10 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 11 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 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 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 19 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 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 -- 2098.6479 2176.0245 2980.7349 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1407 35.9077 5.6899 IR Inten -- 632.3600 202.3459 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 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 0.00 0.06 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 10 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 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 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 18 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 19 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 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 0.14 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 -- 3003.4099 3071.9388 3073.1763 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.1015 11.7129 4.7077 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 4 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.38 0.16 -0.14 0.50 0.18 -0.14 0.49 0.18 -0.13 10 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.18 0.13 11 1 0.00 0.01 0.00 0.00 0.01 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 0.31 0.14 0.31 14 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -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 8 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 6 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 -- 3165.1804 3166.3485 3186.6558 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3683 6.3680 6.4458 IR Inten -- 57.7040 4.6757 32.5171 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 2 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 7 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 8 1 0.10 0.68 0.07 0.10 0.68 0.07 0.02 0.11 0.01 9 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.69 -0.07 0.10 -0.67 0.07 -0.02 0.11 -0.01 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 8 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 6 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 -- 3196.8561 3224.5186 3230.6150 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6848 IR Inten -- 59.2488 46.3313 82.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 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 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 8 1 0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 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 8 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 0.02 -0.04 -0.04 -0.02 0.04 0.04 19 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 20 1 0.01 -0.02 -0.02 -0.24 0.41 0.52 0.23 -0.42 -0.52 21 1 0.01 0.02 -0.02 0.24 0.42 -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 8 and mass 15.99491 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 6 and mass 12.00000 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 -- 1479.223182048.766992671.94535 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 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 0.88089 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.0 (Joules/Mol) 116.27820 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.53 178.21 200.29 241.01 314.99 (Kelvin) 337.78 370.97 517.17 562.03 642.56 720.56 798.40 837.26 865.45 970.08 1004.41 1056.86 1110.09 1154.40 1179.48 1262.66 1283.33 1397.19 1405.36 1416.99 1434.26 1523.87 1530.66 1538.04 1576.87 1582.07 1585.30 1669.87 1679.77 1701.16 1724.66 1730.99 1738.41 1788.05 1876.17 1922.05 2002.10 2016.50 2027.83 2036.15 2075.28 2116.13 2221.70 2396.63 2434.09 3019.48 3130.81 4288.61 4321.23 4419.83 4421.61 4553.98 4555.66 4584.88 4599.56 4639.36 4648.13 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 98.306 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 26.396 Vibration 1 0.597 1.973 4.430 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 0.165029D-68 -68.782440 -158.377420 Total V=0 0.281818D+17 16.449969 37.877453 Vib (Bot) 0.173469D-82 -82.760779 -190.563735 Vib (Bot) 1 0.339392D+01 0.530702 1.221986 Vib (Bot) 2 0.164843D+01 0.217069 0.499821 Vib (Bot) 3 0.146096D+01 0.164638 0.379093 Vib (Bot) 4 0.120404D+01 0.080640 0.185681 Vib (Bot) 5 0.903909D+00 -0.043875 -0.101027 Vib (Bot) 6 0.837182D+00 -0.077180 -0.177714 Vib (Bot) 7 0.754116D+00 -0.122562 -0.282209 Vib (Bot) 8 0.510103D+00 -0.292342 -0.673143 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385040D+00 -0.414494 -0.954407 Vib (Bot) 11 0.327937D+00 -0.484209 -1.114933 Vib (Bot) 12 0.281467D+00 -0.550573 -1.267740 Vib (Bot) 13 0.261353D+00 -0.582773 -1.341883 Vib (Bot) 14 0.247852D+00 -0.605807 -1.394923 Vib (V=0) 0.296231D+03 2.471630 5.691138 Vib (V=0) 1 0.393055D+01 0.594454 1.368780 Vib (V=0) 2 0.222259D+01 0.346859 0.798672 Vib (V=0) 3 0.204415D+01 0.310513 0.714983 Vib (V=0) 4 0.180373D+01 0.256171 0.589856 Vib (V=0) 5 0.153298D+01 0.185537 0.427215 Vib (V=0) 6 0.147513D+01 0.168829 0.388744 Vib (V=0) 7 0.140482D+01 0.147619 0.339906 Vib (V=0) 8 0.121429D+01 0.084321 0.194157 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123169 Vib (V=0) 11 0.109795D+01 0.040582 0.093444 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106419D+01 0.027017 0.062210 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101865D+07 6.008023 13.833985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006420 0.000016716 -0.000003025 2 6 -0.000007256 0.000008754 0.000006133 3 6 0.000004810 -0.000001514 -0.000003572 4 6 0.000005214 0.000000037 -0.000005165 5 6 -0.000010951 -0.000010842 0.000005754 6 6 -0.000006908 -0.000017362 0.000001052 7 1 -0.000000441 -0.000000772 -0.000000609 8 1 0.000002191 -0.000001356 0.000001520 9 1 -0.000000535 0.000000191 0.000001773 10 1 -0.000000309 0.000000524 0.000000974 11 1 0.000001349 0.000002926 0.000003092 12 1 0.000000012 0.000001062 -0.000000939 13 1 -0.000000270 -0.000000287 -0.000001102 14 1 -0.000000469 -0.000000159 -0.000001000 15 6 0.000008830 0.000003053 -0.000001810 16 8 -0.000000009 0.000000172 -0.000000072 17 6 0.000010603 -0.000003168 -0.000003528 18 6 -0.000003640 0.000011728 0.000004395 19 6 0.000001949 -0.000009499 -0.000001418 20 1 0.000004563 -0.000000816 -0.000004846 21 1 0.000002767 0.000000330 -0.000002060 22 8 -0.000002822 -0.000001860 0.000002600 23 8 -0.000002258 0.000002139 0.000001853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017362 RMS 0.000005148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017607 RMS 0.000001737 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 0.30718 0.31582 Eigenvalues --- 0.33569 0.33976 0.34314 0.35926 0.36234 Eigenvalues --- 0.36590 0.36952 0.43369 0.45275 0.52355 Eigenvalues --- 0.64311 1.17145 1.17929 Eigenvectors required to have negative eigenvalues: R17 R7 R24 R21 R18 1 -0.36933 -0.36927 -0.21942 -0.21940 -0.18051 R8 R20 R4 D142 D146 1 -0.18047 -0.13795 -0.13794 0.12565 -0.12564 Angle between quadratic step and forces= 70.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004383 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 0.00000 0.00000 0.00002 0.00002 2.63499 R2 2.63947 0.00002 0.00000 0.00003 0.00003 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.97951 0.00001 0.00000 0.00008 0.00008 4.97959 R5 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10156 0.00000 0.00000 -0.00010 -0.00010 4.10145 R8 4.57960 0.00000 0.00000 0.00009 0.00009 4.57969 R9 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R10 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R11 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.81525 0.00000 0.00000 -0.00001 -0.00001 2.81524 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R16 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R17 4.10134 0.00000 0.00000 0.00011 0.00011 4.10145 R18 4.57958 0.00000 0.00000 0.00011 0.00011 4.57969 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 4.97939 0.00001 0.00000 0.00019 0.00019 4.97959 R21 4.83817 0.00000 0.00000 -0.00012 -0.00012 4.83805 R22 4.56598 0.00000 0.00000 0.00005 0.00005 4.56603 R23 4.56613 0.00000 0.00000 -0.00010 -0.00010 4.56603 R24 4.83793 0.00000 0.00000 0.00012 0.00012 4.83805 R25 2.66383 0.00000 0.00000 0.00000 0.00000 2.66382 R26 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R27 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R28 2.66384 0.00000 0.00000 -0.00001 -0.00001 2.66382 R29 2.81225 0.00000 0.00000 0.00002 0.00002 2.81227 R30 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R31 2.66469 0.00001 0.00000 0.00003 0.00003 2.66472 R32 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R33 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A3 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A4 1.57330 0.00000 0.00000 0.00003 0.00003 1.57333 A5 2.02066 0.00000 0.00000 0.00004 0.00004 2.02070 A6 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A7 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A8 1.44793 0.00000 0.00000 0.00007 0.00007 1.44800 A9 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A10 1.74187 0.00000 0.00000 -0.00004 -0.00004 1.74184 A11 2.20237 0.00000 0.00000 -0.00005 -0.00005 2.20233 A12 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A13 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A14 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A15 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A16 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A17 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A18 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A19 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A20 1.92030 0.00000 0.00000 0.00000 0.00000 1.92031 A21 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A22 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A23 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A24 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A25 2.08906 0.00000 0.00000 0.00001 0.00001 2.08907 A26 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A27 1.74195 0.00000 0.00000 -0.00011 -0.00011 1.74184 A28 2.20245 0.00000 0.00000 -0.00012 -0.00012 2.20233 A29 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A30 1.44795 0.00000 0.00000 0.00005 0.00005 1.44800 A31 1.41696 0.00000 0.00000 0.00003 0.00003 1.41699 A32 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A33 2.10131 0.00000 0.00000 -0.00002 -0.00002 2.10129 A34 1.57336 0.00000 0.00000 -0.00003 -0.00003 1.57333 A35 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A36 2.02064 0.00000 0.00000 0.00006 0.00006 2.02070 A37 1.86439 0.00000 0.00000 -0.00001 -0.00001 1.86438 A38 1.86430 0.00000 0.00000 0.00008 0.00008 1.86438 A39 1.53865 0.00000 0.00000 0.00007 0.00007 1.53872 A40 1.61185 0.00000 0.00000 -0.00008 -0.00008 1.61178 A41 1.55801 0.00000 0.00000 -0.00002 -0.00002 1.55799 A42 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A43 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A44 2.35358 0.00000 0.00000 0.00000 0.00000 2.35357 A45 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A46 1.53862 0.00000 0.00000 0.00010 0.00010 1.53872 A47 1.61185 0.00000 0.00000 -0.00007 -0.00007 1.61178 A48 1.55806 0.00000 0.00000 -0.00007 -0.00007 1.55799 A49 1.90328 0.00000 0.00000 0.00001 0.00001 1.90330 A50 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A51 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A52 0.86228 0.00000 0.00000 0.00001 0.00001 0.86229 A53 2.28586 0.00000 0.00000 0.00007 0.00007 2.28593 A54 1.56825 0.00000 0.00000 0.00001 0.00001 1.56826 A55 1.37003 0.00000 0.00000 0.00009 0.00009 1.37012 A56 1.73808 0.00000 0.00000 0.00008 0.00008 1.73816 A57 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A58 1.56421 0.00000 0.00000 0.00005 0.00005 1.56427 A59 2.31605 0.00000 0.00000 0.00003 0.00003 2.31608 A60 1.30322 0.00000 0.00000 0.00009 0.00009 1.30332 A61 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86726 A62 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A63 2.19883 0.00000 0.00000 -0.00005 -0.00005 2.19878 A64 1.73807 0.00000 0.00000 0.00009 0.00009 1.73816 A65 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87516 A66 0.86231 0.00000 0.00000 -0.00002 -0.00002 0.86229 A67 2.28587 0.00000 0.00000 0.00006 0.00006 2.28593 A68 1.56827 0.00000 0.00000 -0.00001 -0.00001 1.56826 A69 1.37011 0.00000 0.00000 0.00002 0.00002 1.37012 A70 1.56420 0.00000 0.00000 0.00007 0.00007 1.56427 A71 2.31611 0.00000 0.00000 -0.00003 -0.00003 2.31608 A72 1.30329 0.00000 0.00000 0.00002 0.00002 1.30331 A73 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A74 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A75 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 D1 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D2 2.94902 0.00000 0.00000 0.00003 0.00003 2.94904 D3 1.63277 0.00000 0.00000 -0.00001 -0.00001 1.63276 D4 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D5 -0.02344 0.00000 0.00000 0.00002 0.00002 -0.02342 D6 -1.33969 0.00000 0.00000 -0.00002 -0.00002 -1.33971 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.97312 0.00000 0.00000 0.00000 0.00000 -2.97312 D9 -0.87222 0.00000 0.00000 0.00004 0.00004 -0.87218 D10 2.97312 0.00000 0.00000 0.00000 0.00000 2.97312 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D12 2.10089 0.00000 0.00000 0.00005 0.00005 2.10094 D13 0.87224 0.00000 0.00000 -0.00006 -0.00006 0.87218 D14 -2.10088 0.00000 0.00000 -0.00006 -0.00006 -2.10094 D15 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D16 -2.67991 0.00000 0.00000 0.00000 0.00000 -2.67990 D17 -1.96574 0.00000 0.00000 0.00001 0.00001 -1.96572 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D19 2.21442 0.00000 0.00000 -0.00004 -0.00004 2.21438 D20 1.43438 0.00000 0.00000 -0.00002 -0.00002 1.43436 D21 2.14855 0.00000 0.00000 -0.00001 -0.00001 2.14854 D22 -2.16893 0.00000 0.00000 0.00001 0.00001 -2.16892 D23 0.04552 0.00000 0.00000 -0.00006 -0.00006 0.04546 D24 0.57379 0.00000 0.00000 0.00006 0.00006 0.57385 D25 2.73721 0.00000 0.00000 0.00009 0.00009 2.73730 D26 -1.53282 0.00000 0.00000 0.00008 0.00008 -1.53274 D27 -2.95673 0.00000 0.00000 0.00004 0.00004 -2.95669 D28 -0.79331 0.00000 0.00000 0.00007 0.00007 -0.79324 D29 1.21984 0.00000 0.00000 0.00006 0.00006 1.21990 D30 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D31 1.01162 0.00000 0.00000 0.00003 0.00003 1.01165 D32 3.02477 0.00000 0.00000 0.00002 0.00002 3.02479 D33 -1.24182 0.00000 0.00000 0.00000 0.00000 -1.24182 D34 0.92160 0.00000 0.00000 0.00003 0.00003 0.92163 D35 2.93475 0.00000 0.00000 0.00002 0.00002 2.93477 D36 -0.87133 0.00000 0.00000 -0.00001 -0.00001 -0.87134 D37 1.07160 0.00000 0.00000 0.00001 0.00001 1.07162 D38 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D39 2.16560 0.00000 0.00000 -0.00006 -0.00006 2.16554 D40 -2.08831 0.00000 0.00000 -0.00007 -0.00007 -2.08838 D41 -2.16541 0.00000 0.00000 -0.00013 -0.00013 -2.16554 D42 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D43 2.02937 0.00000 0.00000 -0.00011 -0.00011 2.02927 D44 2.08850 0.00000 0.00000 -0.00012 -0.00012 2.08838 D45 -2.02918 0.00000 0.00000 -0.00008 -0.00008 -2.02927 D46 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D47 -0.74069 0.00000 0.00000 -0.00004 -0.00004 -0.74073 D48 1.45756 0.00000 0.00000 -0.00001 -0.00001 1.45755 D49 -2.76514 0.00000 0.00000 -0.00003 -0.00003 -2.76516 D50 -0.57393 0.00000 0.00000 0.00008 0.00008 -0.57385 D51 2.95667 0.00000 0.00000 0.00002 0.00002 2.95669 D52 1.15173 0.00000 0.00000 0.00007 0.00007 1.15180 D53 1.24175 0.00000 0.00000 0.00007 0.00007 1.24182 D54 -2.73735 0.00000 0.00000 0.00005 0.00005 -2.73730 D55 0.79325 0.00000 0.00000 -0.00001 -0.00001 0.79324 D56 -1.01169 0.00000 0.00000 0.00004 0.00004 -1.01165 D57 -0.92167 0.00000 0.00000 0.00004 0.00004 -0.92163 D58 1.53268 0.00000 0.00000 0.00007 0.00007 1.53274 D59 -1.21991 0.00000 0.00000 0.00000 0.00000 -1.21990 D60 -3.02485 0.00000 0.00000 0.00005 0.00005 -3.02479 D61 -2.93483 0.00000 0.00000 0.00005 0.00005 -2.93477 D62 -1.45757 0.00000 0.00000 0.00002 0.00002 -1.45755 D63 0.74068 0.00000 0.00000 0.00005 0.00005 0.74073 D64 2.76512 0.00000 0.00000 0.00004 0.00004 2.76516 D65 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D66 -2.71100 0.00000 0.00000 -0.00004 -0.00004 -2.71104 D67 -2.94907 0.00000 0.00000 0.00002 0.00002 -2.94904 D68 0.02341 0.00000 0.00000 0.00001 0.00001 0.02342 D69 -1.63284 0.00000 0.00000 0.00008 0.00008 -1.63276 D70 1.33964 0.00000 0.00000 0.00007 0.00007 1.33971 D71 0.87134 0.00000 0.00000 -0.00001 -0.00001 0.87134 D72 -1.07159 0.00000 0.00000 -0.00003 -0.00003 -1.07162 D73 2.67988 0.00000 0.00000 0.00003 0.00003 2.67990 D74 1.96569 0.00000 0.00000 0.00003 0.00003 1.96572 D75 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D76 -2.21442 0.00000 0.00000 0.00004 0.00004 -2.21438 D77 -1.43436 0.00000 0.00000 0.00000 0.00000 -1.43436 D78 -2.14855 0.00000 0.00000 0.00001 0.00001 -2.14854 D79 2.16891 0.00000 0.00000 0.00001 0.00001 2.16892 D80 -0.04547 0.00000 0.00000 0.00002 0.00002 -0.04546 D81 -1.83233 0.00000 0.00000 0.00002 0.00002 -1.83231 D82 0.07002 0.00000 0.00000 0.00004 0.00004 0.07006 D83 2.42379 0.00000 0.00000 0.00002 0.00002 2.42381 D84 1.83230 0.00000 0.00000 0.00001 0.00001 1.83231 D85 -0.07005 0.00000 0.00000 -0.00001 -0.00001 -0.07006 D86 -2.42381 0.00000 0.00000 0.00000 0.00000 -2.42381 D87 -1.61934 0.00000 0.00000 0.00012 0.00012 -1.61922 D88 -0.01619 0.00000 0.00000 0.00006 0.00006 -0.01613 D89 3.12305 0.00000 0.00000 0.00011 0.00011 3.12316 D90 -0.38823 0.00000 0.00000 -0.00001 -0.00001 -0.38824 D91 -0.27474 0.00000 0.00000 0.00000 0.00000 -0.27475 D92 -0.79532 0.00000 0.00000 0.00001 0.00001 -0.79531 D93 1.56092 0.00000 0.00000 0.00001 0.00001 1.56092 D94 -2.05054 0.00000 0.00000 -0.00006 -0.00006 -2.05060 D95 -1.93918 0.00000 0.00000 -0.00006 -0.00006 -1.93924 D96 -1.82569 0.00000 0.00000 -0.00005 -0.00005 -1.82575 D97 -2.34628 0.00000 0.00000 -0.00004 -0.00004 -2.34632 D98 0.00996 0.00000 0.00000 -0.00004 -0.00004 0.00992 D99 2.68170 0.00000 0.00000 -0.00011 -0.00011 2.68159 D100 1.20539 0.00000 0.00000 -0.00012 -0.00012 1.20527 D101 1.31888 0.00000 0.00000 -0.00011 -0.00011 1.31877 D102 0.79829 0.00000 0.00000 -0.00010 -0.00010 0.79820 D103 -3.12865 0.00000 0.00000 -0.00010 -0.00010 -3.12875 D104 -0.45692 0.00000 0.00000 -0.00017 -0.00017 -0.45709 D105 1.61932 0.00000 0.00000 -0.00010 -0.00010 1.61922 D106 0.01619 0.00000 0.00000 -0.00006 -0.00006 0.01613 D107 -3.12303 0.00000 0.00000 -0.00013 -0.00013 -3.12316 D108 0.27475 0.00000 0.00000 -0.00001 -0.00001 0.27475 D109 0.38824 0.00000 0.00000 0.00000 0.00000 0.38824 D110 0.79531 0.00000 0.00000 0.00000 0.00000 0.79531 D111 -1.56088 0.00000 0.00000 -0.00005 -0.00005 -1.56092 D112 2.05044 0.00000 0.00000 0.00016 0.00016 2.05060 D113 1.82567 0.00000 0.00000 0.00007 0.00007 1.82575 D114 1.93916 0.00000 0.00000 0.00008 0.00008 1.93924 D115 2.34623 0.00000 0.00000 0.00009 0.00009 2.34632 D116 -0.00996 0.00000 0.00000 0.00003 0.00003 -0.00992 D117 -2.68182 0.00000 0.00000 0.00024 0.00024 -2.68159 D118 -1.31892 0.00000 0.00000 0.00016 0.00016 -1.31877 D119 -1.20543 0.00000 0.00000 0.00016 0.00016 -1.20527 D120 -0.79837 0.00000 0.00000 0.00017 0.00017 -0.79820 D121 3.12863 0.00000 0.00000 0.00012 0.00012 3.12875 D122 0.45677 0.00000 0.00000 0.00032 0.00032 0.45709 D123 -0.47216 0.00000 0.00000 0.00002 0.00002 -0.47214 D124 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D125 -0.47831 0.00000 0.00000 0.00001 0.00001 -0.47830 D126 -2.32513 0.00000 0.00000 -0.00007 -0.00007 -2.32520 D127 1.32001 0.00000 0.00000 0.00000 0.00000 1.32001 D128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D129 0.47217 0.00000 0.00000 -0.00003 -0.00003 0.47214 D130 -0.00615 0.00000 0.00000 0.00000 0.00000 -0.00616 D131 -1.85297 0.00000 0.00000 -0.00009 -0.00009 -1.85306 D132 1.79217 0.00000 0.00000 -0.00001 -0.00001 1.79216 D133 0.00615 0.00000 0.00000 0.00001 0.00001 0.00616 D134 0.47832 0.00000 0.00000 -0.00002 -0.00002 0.47830 D135 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D136 -1.84682 0.00000 0.00000 -0.00008 -0.00008 -1.84690 D137 1.79832 0.00000 0.00000 0.00000 0.00000 1.79831 D138 1.85297 0.00000 0.00000 0.00009 0.00009 1.85306 D139 2.32514 0.00000 0.00000 0.00006 0.00006 2.32520 D140 1.84681 0.00000 0.00000 0.00009 0.00009 1.84690 D141 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D142 -2.63805 0.00000 0.00000 0.00008 0.00008 -2.63797 D143 -1.79204 0.00000 0.00000 -0.00012 -0.00012 -1.79216 D144 -1.31986 0.00000 0.00000 -0.00015 -0.00015 -1.32001 D145 -1.79819 0.00000 0.00000 -0.00012 -0.00012 -1.79831 D146 2.63818 0.00000 0.00000 -0.00021 -0.00021 2.63797 D147 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000248 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.747481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3967 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,18) 2.635 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1023 -DE/DX = 0.0 ! ! R7 R(2,18) 2.1705 -DE/DX = 0.0 ! ! R8 R(2,20) 2.4234 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5221 -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) 1.4898 -DE/DX = 0.0 ! ! R13 R(4,10) 1.124 -DE/DX = 0.0 ! ! R14 R(4,13) 1.1262 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1023 -DE/DX = 0.0 ! ! R17 R(5,19) 2.1703 -DE/DX = 0.0 ! ! R18 R(5,21) 2.4234 -DE/DX = 0.0 ! ! R19 R(6,12) 1.0995 -DE/DX = 0.0 ! ! R20 R(6,19) 2.635 -DE/DX = 0.0 ! ! R21 R(8,18) 2.5603 -DE/DX = 0.0 ! ! R22 R(9,17) 2.4162 -DE/DX = 0.0 ! ! R23 R(10,15) 2.4163 -DE/DX = 0.0 ! ! R24 R(11,19) 2.5601 -DE/DX = 0.0 ! ! R25 R(15,16) 1.4096 -DE/DX = 0.0 ! ! R26 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R27 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R28 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R29 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R30 R(17,22) 1.2205 -DE/DX = 0.0 ! ! R31 R(18,19) 1.4101 -DE/DX = 0.0 ! ! R32 R(18,20) 1.0926 -DE/DX = 0.0 ! ! R33 R(19,21) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1165 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.767 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3955 -DE/DX = 0.0 ! ! A4 A(6,1,18) 90.1432 -DE/DX = 0.0 ! ! A5 A(7,1,18) 115.7752 -DE/DX = 0.0 ! ! A6 A(1,2,3) 119.6959 -DE/DX = 0.0 ! ! A7 A(1,2,8) 120.4809 -DE/DX = 0.0 ! ! A8 A(1,2,20) 82.9601 -DE/DX = 0.0 ! ! A9 A(3,2,8) 115.858 -DE/DX = 0.0 ! ! A10 A(3,2,18) 99.802 -DE/DX = 0.0 ! ! A11 A(3,2,20) 126.1868 -DE/DX = 0.0 ! ! A12 A(8,2,20) 81.1875 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5169 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.2451 -DE/DX = 0.0 ! ! A15 A(2,3,14) 107.3159 -DE/DX = 0.0 ! ! A16 A(4,3,9) 110.0251 -DE/DX = 0.0 ! ! A17 A(4,3,14) 109.157 -DE/DX = 0.0 ! ! A18 A(9,3,14) 106.2858 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5169 -DE/DX = 0.0 ! ! A20 A(3,4,10) 110.0253 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.1569 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.245 -DE/DX = 0.0 ! ! A23 A(5,4,13) 107.3157 -DE/DX = 0.0 ! ! A24 A(10,4,13) 106.2861 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.6944 -DE/DX = 0.0 ! ! A26 A(4,5,11) 115.8582 -DE/DX = 0.0 ! ! A27 A(4,5,19) 99.8062 -DE/DX = 0.0 ! ! A28 A(4,5,21) 126.1912 -DE/DX = 0.0 ! ! A29 A(6,5,11) 120.4805 -DE/DX = 0.0 ! ! A30 A(6,5,21) 82.9614 -DE/DX = 0.0 ! ! A31 A(11,5,21) 81.1857 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.116 -DE/DX = 0.0 ! ! A33 A(1,6,12) 120.396 -DE/DX = 0.0 ! ! A34 A(1,6,19) 90.147 -DE/DX = 0.0 ! ! A35 A(5,6,12) 120.7672 -DE/DX = 0.0 ! ! A36 A(12,6,19) 115.774 -DE/DX = 0.0 ! ! A37 A(3,9,17) 106.8218 -DE/DX = 0.0 ! ! A38 A(4,10,15) 106.8165 -DE/DX = 0.0 ! ! A39 A(10,15,16) 88.1584 -DE/DX = 0.0 ! ! A40 A(10,15,19) 92.3524 -DE/DX = 0.0 ! ! A41 A(10,15,23) 89.2676 -DE/DX = 0.0 ! ! A42 A(16,15,19) 109.0502 -DE/DX = 0.0 ! ! A43 A(16,15,23) 116.0997 -DE/DX = 0.0 ! ! A44 A(19,15,23) 134.8499 -DE/DX = 0.0 ! ! A45 A(15,16,17) 107.9172 -DE/DX = 0.0 ! ! A46 A(9,17,16) 88.1567 -DE/DX = 0.0 ! ! A47 A(9,17,18) 92.3521 -DE/DX = 0.0 ! ! A48 A(9,17,22) 89.2701 -DE/DX = 0.0 ! ! A49 A(16,17,18) 109.0502 -DE/DX = 0.0 ! ! A50 A(16,17,22) 116.0992 -DE/DX = 0.0 ! ! A51 A(18,17,22) 134.8505 -DE/DX = 0.0 ! ! A52 A(1,18,8) 49.4047 -DE/DX = 0.0 ! ! A53 A(1,18,17) 130.97 -DE/DX = 0.0 ! ! A54 A(1,18,19) 89.8543 -DE/DX = 0.0 ! ! A55 A(1,18,20) 78.497 -DE/DX = 0.0 ! ! A56 A(2,18,17) 99.5846 -DE/DX = 0.0 ! ! A57 A(2,18,19) 107.4379 -DE/DX = 0.0 ! ! A58 A(8,18,17) 89.6229 -DE/DX = 0.0 ! ! A59 A(8,18,19) 132.7 -DE/DX = 0.0 ! ! A60 A(8,18,20) 74.6691 -DE/DX = 0.0 ! ! A61 A(17,18,19) 106.9871 -DE/DX = 0.0 ! ! A62 A(17,18,20) 120.4122 -DE/DX = 0.0 ! ! A63 A(19,18,20) 125.9837 -DE/DX = 0.0 ! ! A64 A(5,19,15) 99.5842 -DE/DX = 0.0 ! ! A65 A(5,19,18) 107.4397 -DE/DX = 0.0 ! ! A66 A(6,19,11) 49.4068 -DE/DX = 0.0 ! ! A67 A(6,19,15) 130.9706 -DE/DX = 0.0 ! ! A68 A(6,19,18) 89.8555 -DE/DX = 0.0 ! ! A69 A(6,19,21) 78.5013 -DE/DX = 0.0 ! ! A70 A(11,19,15) 89.622 -DE/DX = 0.0 ! ! A71 A(11,19,18) 132.7034 -DE/DX = 0.0 ! ! A72 A(11,19,21) 74.6732 -DE/DX = 0.0 ! ! A73 A(15,19,18) 106.9866 -DE/DX = 0.0 ! ! A74 A(15,19,21) 120.411 -DE/DX = 0.0 ! ! A75 A(18,19,21) 125.9816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.3591 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 168.9662 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) 93.5507 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 155.3318 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.3428 -DE/DX = 0.0 ! ! D6 D(7,1,2,20) -76.7584 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0006 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -170.3471 -DE/DX = 0.0 ! ! D9 D(2,1,6,19) -49.9745 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 170.3471 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -0.0006 -DE/DX = 0.0 ! ! D12 D(7,1,6,19) 120.372 -DE/DX = 0.0 ! ! D13 D(18,1,6,5) 49.9759 -DE/DX = 0.0 ! ! D14 D(18,1,6,12) -120.3717 -DE/DX = 0.0 ! ! D15 D(18,1,6,19) 0.0008 -DE/DX = 0.0 ! ! D16 D(6,1,18,8) -153.5474 -DE/DX = 0.0 ! ! D17 D(6,1,18,17) -112.6284 -DE/DX = 0.0 ! ! D18 D(6,1,18,19) -0.0015 -DE/DX = 0.0 ! ! D19 D(6,1,18,20) 126.8768 -DE/DX = 0.0 ! ! D20 D(7,1,18,8) 82.1838 -DE/DX = 0.0 ! ! D21 D(7,1,18,17) 123.1028 -DE/DX = 0.0 ! ! D22 D(7,1,18,19) -124.2703 -DE/DX = 0.0 ! ! D23 D(7,1,18,20) 2.608 -DE/DX = 0.0 ! ! D24 D(1,2,3,4) 32.8759 -DE/DX = 0.0 ! ! D25 D(1,2,3,9) 156.8306 -DE/DX = 0.0 ! ! D26 D(1,2,3,14) -87.8242 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -169.408 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) -45.4534 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) 69.8919 -DE/DX = 0.0 ! ! D30 D(18,2,3,4) -65.9932 -DE/DX = 0.0 ! ! D31 D(18,2,3,9) 57.9615 -DE/DX = 0.0 ! ! D32 D(18,2,3,14) 173.3067 -DE/DX = 0.0 ! ! D33 D(20,2,3,4) -71.151 -DE/DX = 0.0 ! ! D34 D(20,2,3,9) 52.8037 -DE/DX = 0.0 ! ! D35 D(20,2,3,14) 168.1489 -DE/DX = 0.0 ! ! D36 D(3,2,18,17) -49.9235 -DE/DX = 0.0 ! ! D37 D(3,2,18,19) 61.3983 -DE/DX = 0.0 ! ! D38 D(2,3,4,5) 0.0052 -DE/DX = 0.0 ! ! D39 D(2,3,4,10) 124.0795 -DE/DX = 0.0 ! ! D40 D(2,3,4,13) -119.6512 -DE/DX = 0.0 ! ! D41 D(9,3,4,5) -124.069 -DE/DX = 0.0 ! ! D42 D(9,3,4,10) 0.0053 -DE/DX = 0.0 ! ! D43 D(9,3,4,13) 116.2746 -DE/DX = 0.0 ! ! D44 D(14,3,4,5) 119.662 -DE/DX = 0.0 ! ! D45 D(14,3,4,10) -116.2636 -DE/DX = 0.0 ! ! D46 D(14,3,4,13) 0.0056 -DE/DX = 0.0 ! ! D47 D(2,3,9,17) -42.4382 -DE/DX = 0.0 ! ! D48 D(4,3,9,17) 83.5121 -DE/DX = 0.0 ! ! D49 D(14,3,9,17) -158.4306 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) -32.8837 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) 169.4046 -DE/DX = 0.0 ! ! D52 D(3,4,5,19) 65.9894 -DE/DX = 0.0 ! ! D53 D(3,4,5,21) 71.1472 -DE/DX = 0.0 ! ! D54 D(10,4,5,6) -156.8387 -DE/DX = 0.0 ! ! D55 D(10,4,5,11) 45.4497 -DE/DX = 0.0 ! ! D56 D(10,4,5,19) -57.9655 -DE/DX = 0.0 ! ! D57 D(10,4,5,21) -52.8077 -DE/DX = 0.0 ! ! D58 D(13,4,5,6) 87.816 -DE/DX = 0.0 ! ! D59 D(13,4,5,11) -69.8957 -DE/DX = 0.0 ! ! D60 D(13,4,5,19) -173.3109 -DE/DX = 0.0 ! ! D61 D(13,4,5,21) -168.1531 -DE/DX = 0.0 ! ! D62 D(3,4,10,15) -83.5127 -DE/DX = 0.0 ! ! D63 D(5,4,10,15) 42.4377 -DE/DX = 0.0 ! ! D64 D(13,4,10,15) 158.43 -DE/DX = 0.0 ! ! D65 D(4,5,6,1) 34.3607 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -155.329 -DE/DX = 0.0 ! ! D67 D(11,5,6,1) -168.9691 -DE/DX = 0.0 ! ! D68 D(11,5,6,12) 1.3411 -DE/DX = 0.0 ! ! D69 D(21,5,6,1) -93.5548 -DE/DX = 0.0 ! ! D70 D(21,5,6,12) 76.7555 -DE/DX = 0.0 ! ! D71 D(4,5,19,15) 49.9242 -DE/DX = 0.0 ! ! D72 D(4,5,19,18) -61.3975 -DE/DX = 0.0 ! ! D73 D(1,6,19,11) 153.5458 -DE/DX = 0.0 ! ! D74 D(1,6,19,15) 112.6259 -DE/DX = 0.0 ! ! D75 D(1,6,19,18) -0.0015 -DE/DX = 0.0 ! ! D76 D(1,6,19,21) -126.8767 -DE/DX = 0.0 ! ! D77 D(12,6,19,11) -82.183 -DE/DX = 0.0 ! ! D78 D(12,6,19,15) -123.1029 -DE/DX = 0.0 ! ! D79 D(12,6,19,18) 124.2697 -DE/DX = 0.0 ! ! D80 D(12,6,19,21) -2.6055 -DE/DX = 0.0 ! ! D81 D(3,9,17,16) -104.985 -DE/DX = 0.0 ! ! D82 D(3,9,17,18) 4.012 -DE/DX = 0.0 ! ! D83 D(3,9,17,22) 138.8728 -DE/DX = 0.0 ! ! D84 D(4,10,15,16) 104.9833 -DE/DX = 0.0 ! ! D85 D(4,10,15,19) -4.0137 -DE/DX = 0.0 ! ! D86 D(4,10,15,23) -138.874 -DE/DX = 0.0 ! ! D87 D(10,15,16,17) -92.7813 -DE/DX = 0.0 ! ! D88 D(19,15,16,17) -0.9278 -DE/DX = 0.0 ! ! D89 D(23,15,16,17) 178.9374 -DE/DX = 0.0 ! ! D90 D(10,15,19,5) -22.244 -DE/DX = 0.0 ! ! D91 D(10,15,19,6) -15.7415 -DE/DX = 0.0 ! ! D92 D(10,15,19,11) -45.5687 -DE/DX = 0.0 ! ! D93 D(10,15,19,18) 89.434 -DE/DX = 0.0 ! ! D94 D(10,15,19,21) -117.4871 -DE/DX = 0.0 ! ! D95 D(16,15,19,5) -111.1071 -DE/DX = 0.0 ! ! D96 D(16,15,19,6) -104.6046 -DE/DX = 0.0 ! ! D97 D(16,15,19,11) -134.4318 -DE/DX = 0.0 ! ! D98 D(16,15,19,18) 0.5709 -DE/DX = 0.0 ! ! D99 D(16,15,19,21) 153.6498 -DE/DX = 0.0 ! ! D100 D(23,15,19,5) 69.0636 -DE/DX = 0.0 ! ! D101 D(23,15,19,6) 75.5661 -DE/DX = 0.0 ! ! D102 D(23,15,19,11) 45.7389 -DE/DX = 0.0 ! ! D103 D(23,15,19,18) -179.2584 -DE/DX = 0.0 ! ! D104 D(23,15,19,21) -26.1795 -DE/DX = 0.0 ! ! D105 D(15,16,17,9) 92.7803 -DE/DX = 0.0 ! ! D106 D(15,16,17,18) 0.9277 -DE/DX = 0.0 ! ! D107 D(15,16,17,22) -178.9364 -DE/DX = 0.0 ! ! D108 D(9,17,18,1) 15.7422 -DE/DX = 0.0 ! ! D109 D(9,17,18,2) 22.2446 -DE/DX = 0.0 ! ! D110 D(9,17,18,8) 45.5679 -DE/DX = 0.0 ! ! D111 D(9,17,18,19) -89.4318 -DE/DX = 0.0 ! ! D112 D(9,17,18,20) 117.4818 -DE/DX = 0.0 ! ! D113 D(16,17,18,1) 104.6034 -DE/DX = 0.0 ! ! D114 D(16,17,18,2) 111.1058 -DE/DX = 0.0 ! ! D115 D(16,17,18,8) 134.4291 -DE/DX = 0.0 ! ! D116 D(16,17,18,19) -0.5706 -DE/DX = 0.0 ! ! D117 D(16,17,18,20) -153.6571 -DE/DX = 0.0 ! ! D118 D(22,17,18,1) -75.5688 -DE/DX = 0.0 ! ! D119 D(22,17,18,2) -69.0663 -DE/DX = 0.0 ! ! D120 D(22,17,18,8) -45.7431 -DE/DX = 0.0 ! ! D121 D(22,17,18,19) 179.2573 -DE/DX = 0.0 ! ! D122 D(22,17,18,20) 26.1708 -DE/DX = 0.0 ! ! D123 D(1,18,19,5) -27.0528 -DE/DX = 0.0 ! ! D124 D(1,18,19,6) 0.0008 -DE/DX = 0.0 ! ! D125 D(1,18,19,11) -27.4052 -DE/DX = 0.0 ! ! D126 D(1,18,19,15) -133.2201 -DE/DX = 0.0 ! ! D127 D(1,18,19,21) 75.631 -DE/DX = 0.0 ! ! D128 D(2,18,19,5) -0.0001 -DE/DX = 0.0 ! ! D129 D(2,18,19,6) 27.0535 -DE/DX = 0.0 ! ! D130 D(2,18,19,11) -0.3526 -DE/DX = 0.0 ! ! D131 D(2,18,19,15) -106.1674 -DE/DX = 0.0 ! ! D132 D(2,18,19,21) 102.6837 -DE/DX = 0.0 ! ! D133 D(8,18,19,5) 0.3523 -DE/DX = 0.0 ! ! D134 D(8,18,19,6) 27.4059 -DE/DX = 0.0 ! ! D135 D(8,18,19,11) -0.0002 -DE/DX = 0.0 ! ! D136 D(8,18,19,15) -105.815 -DE/DX = 0.0 ! ! D137 D(8,18,19,21) 103.0361 -DE/DX = 0.0 ! ! D138 D(17,18,19,5) 106.1671 -DE/DX = 0.0 ! ! D139 D(17,18,19,6) 133.2207 -DE/DX = 0.0 ! ! D140 D(17,18,19,11) 105.8146 -DE/DX = 0.0 ! ! D141 D(17,18,19,15) -0.0002 -DE/DX = 0.0 ! ! D142 D(17,18,19,21) -151.1491 -DE/DX = 0.0 ! ! D143 D(20,18,19,5) -102.6762 -DE/DX = 0.0 ! ! D144 D(20,18,19,6) -75.6227 -DE/DX = 0.0 ! ! D145 D(20,18,19,11) -103.0287 -DE/DX = 0.0 ! ! D146 D(20,18,19,15) 151.1564 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 04:40:06 2012.