Entering Link 1 = C:\G09W\l1.exe PID= 3984. 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\km1710\Desktop\SCAN\KM_EXO.chk ---------------------------------- # opt=(calcfc,ts,noeigen) freq am1 ---------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.48115 1.14166 -0.19581 C 0.41149 0.69737 -1.11598 C 0.41577 -0.70059 -1.11331 C 1.4899 -1.13558 -0.19296 H 0.1249 1.33548 -1.93906 H 0.1293 -1.34386 -1.93234 O 2.03451 0.0058 0.40778 O 1.86675 2.24743 0.07571 O 1.88495 -2.2379 0.07895 C -1.41777 1.36354 0.09247 C -2.33792 0.68828 -0.70336 C -2.32975 -0.71479 -0.69525 C -1.40161 -1.37065 0.10778 H -1.29793 2.43872 -0.01803 H -2.87984 1.21883 -1.48305 H -2.86587 -1.26054 -1.46844 H -1.27031 -2.44569 0.00972 C -1.02732 -0.77266 1.44806 H -1.77295 -1.1343 2.16828 H -0.06986 -1.16903 1.79753 C -1.03674 0.78567 1.43949 H -0.084 1.19781 1.78301 H -1.78636 1.14648 2.15598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4793 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4003 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2021 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.9217 calculate D2E/DX2 analytically ! ! R5 R(1,22) 2.5236 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.398 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0802 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.2914 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.7802 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.6758 calculate D2E/DX2 analytically ! ! R11 R(2,21) 2.9386 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.4799 calculate D2E/DX2 analytically ! ! R13 R(3,6) 1.0801 calculate D2E/DX2 analytically ! ! R14 R(3,12) 2.7772 calculate D2E/DX2 analytically ! ! R15 R(3,13) 2.2897 calculate D2E/DX2 analytically ! ! R16 R(3,17) 2.6738 calculate D2E/DX2 analytically ! ! R17 R(3,18) 2.9408 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.4001 calculate D2E/DX2 analytically ! ! R19 R(4,9) 1.2021 calculate D2E/DX2 analytically ! ! R20 R(4,13) 2.9166 calculate D2E/DX2 analytically ! ! R21 R(4,20) 2.529 calculate D2E/DX2 analytically ! ! R22 R(5,10) 2.551 calculate D2E/DX2 analytically ! ! R23 R(5,11) 2.8304 calculate D2E/DX2 analytically ! ! R24 R(6,12) 2.8237 calculate D2E/DX2 analytically ! ! R25 R(6,13) 2.5508 calculate D2E/DX2 analytically ! ! R26 R(7,20) 2.7821 calculate D2E/DX2 analytically ! ! R27 R(7,22) 2.7929 calculate D2E/DX2 analytically ! ! R28 R(8,22) 2.7968 calculate D2E/DX2 analytically ! ! R29 R(9,20) 2.8138 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.3914 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0875 calculate D2E/DX2 analytically ! ! R32 R(10,21) 1.5145 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.4031 calculate D2E/DX2 analytically ! ! R34 R(11,15) 1.0877 calculate D2E/DX2 analytically ! ! R35 R(12,13) 1.3916 calculate D2E/DX2 analytically ! ! R36 R(12,16) 1.0877 calculate D2E/DX2 analytically ! ! R37 R(13,17) 1.0875 calculate D2E/DX2 analytically ! ! R38 R(13,18) 1.5146 calculate D2E/DX2 analytically ! ! R39 R(18,19) 1.0979 calculate D2E/DX2 analytically ! ! R40 R(18,20) 1.0936 calculate D2E/DX2 analytically ! ! R41 R(18,21) 1.5584 calculate D2E/DX2 analytically ! ! R42 R(21,22) 1.0934 calculate D2E/DX2 analytically ! ! R43 R(21,23) 1.0979 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 108.0747 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 130.4436 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 92.6347 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 121.469 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 114.2792 calculate D2E/DX2 analytically ! ! A6 A(8,1,10) 103.0689 calculate D2E/DX2 analytically ! ! A7 A(10,1,22) 46.0176 calculate D2E/DX2 analytically ! ! A8 A(1,2,3) 107.2739 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 119.2354 calculate D2E/DX2 analytically ! ! A10 A(1,2,11) 128.5904 calculate D2E/DX2 analytically ! ! A11 A(1,2,14) 90.6448 calculate D2E/DX2 analytically ! ! A12 A(1,2,21) 78.8373 calculate D2E/DX2 analytically ! ! A13 A(3,2,5) 126.3712 calculate D2E/DX2 analytically ! ! A14 A(3,2,10) 106.9879 calculate D2E/DX2 analytically ! ! A15 A(3,2,11) 89.9699 calculate D2E/DX2 analytically ! ! A16 A(3,2,14) 130.6885 calculate D2E/DX2 analytically ! ! A17 A(3,2,21) 91.7133 calculate D2E/DX2 analytically ! ! A18 A(5,2,14) 76.0379 calculate D2E/DX2 analytically ! ! A19 A(5,2,21) 120.9391 calculate D2E/DX2 analytically ! ! A20 A(11,2,14) 46.3275 calculate D2E/DX2 analytically ! ! A21 A(11,2,21) 51.9518 calculate D2E/DX2 analytically ! ! A22 A(14,2,21) 46.2736 calculate D2E/DX2 analytically ! ! A23 A(2,3,4) 107.2981 calculate D2E/DX2 analytically ! ! A24 A(2,3,6) 126.3905 calculate D2E/DX2 analytically ! ! A25 A(2,3,12) 90.136 calculate D2E/DX2 analytically ! ! A26 A(2,3,13) 106.9311 calculate D2E/DX2 analytically ! ! A27 A(2,3,17) 130.6566 calculate D2E/DX2 analytically ! ! A28 A(2,3,18) 91.4134 calculate D2E/DX2 analytically ! ! A29 A(4,3,6) 119.2768 calculate D2E/DX2 analytically ! ! A30 A(4,3,12) 128.4939 calculate D2E/DX2 analytically ! ! A31 A(4,3,17) 90.2664 calculate D2E/DX2 analytically ! ! A32 A(4,3,18) 78.8896 calculate D2E/DX2 analytically ! ! A33 A(6,3,17) 76.2638 calculate D2E/DX2 analytically ! ! A34 A(6,3,18) 121.0442 calculate D2E/DX2 analytically ! ! A35 A(12,3,17) 46.374 calculate D2E/DX2 analytically ! ! A36 A(12,3,18) 51.9501 calculate D2E/DX2 analytically ! ! A37 A(17,3,18) 46.2714 calculate D2E/DX2 analytically ! ! A38 A(3,4,7) 108.0327 calculate D2E/DX2 analytically ! ! A39 A(3,4,9) 130.4454 calculate D2E/DX2 analytically ! ! A40 A(3,4,20) 92.6201 calculate D2E/DX2 analytically ! ! A41 A(7,4,9) 121.5108 calculate D2E/DX2 analytically ! ! A42 A(7,4,13) 114.0228 calculate D2E/DX2 analytically ! ! A43 A(9,4,13) 103.2129 calculate D2E/DX2 analytically ! ! A44 A(13,4,20) 46.0795 calculate D2E/DX2 analytically ! ! A45 A(1,7,4) 108.8212 calculate D2E/DX2 analytically ! ! A46 A(1,7,20) 105.0082 calculate D2E/DX2 analytically ! ! A47 A(4,7,22) 105.3168 calculate D2E/DX2 analytically ! ! A48 A(20,7,22) 50.2455 calculate D2E/DX2 analytically ! ! A49 A(1,10,5) 47.2008 calculate D2E/DX2 analytically ! ! A50 A(1,10,11) 124.2549 calculate D2E/DX2 analytically ! ! A51 A(1,10,14) 87.4622 calculate D2E/DX2 analytically ! ! A52 A(1,10,21) 78.9975 calculate D2E/DX2 analytically ! ! A53 A(5,10,14) 82.1439 calculate D2E/DX2 analytically ! ! A54 A(5,10,21) 123.5026 calculate D2E/DX2 analytically ! ! A55 A(11,10,14) 119.6422 calculate D2E/DX2 analytically ! ! A56 A(11,10,21) 119.336 calculate D2E/DX2 analytically ! ! A57 A(14,10,21) 116.0981 calculate D2E/DX2 analytically ! ! A58 A(2,11,12) 89.9064 calculate D2E/DX2 analytically ! ! A59 A(2,11,15) 112.6269 calculate D2E/DX2 analytically ! ! A60 A(5,11,12) 103.068 calculate D2E/DX2 analytically ! ! A61 A(5,11,15) 90.5177 calculate D2E/DX2 analytically ! ! A62 A(10,11,12) 118.5638 calculate D2E/DX2 analytically ! ! A63 A(10,11,15) 120.1827 calculate D2E/DX2 analytically ! ! A64 A(12,11,15) 119.6569 calculate D2E/DX2 analytically ! ! A65 A(3,12,11) 89.9872 calculate D2E/DX2 analytically ! ! A66 A(3,12,16) 112.5089 calculate D2E/DX2 analytically ! ! A67 A(6,12,11) 103.0217 calculate D2E/DX2 analytically ! ! A68 A(6,12,16) 90.3454 calculate D2E/DX2 analytically ! ! A69 A(11,12,13) 118.5884 calculate D2E/DX2 analytically ! ! A70 A(11,12,16) 119.6535 calculate D2E/DX2 analytically ! ! A71 A(13,12,16) 120.164 calculate D2E/DX2 analytically ! ! A72 A(4,13,6) 47.2871 calculate D2E/DX2 analytically ! ! A73 A(4,13,12) 124.3155 calculate D2E/DX2 analytically ! ! A74 A(4,13,17) 87.1727 calculate D2E/DX2 analytically ! ! A75 A(4,13,18) 79.3055 calculate D2E/DX2 analytically ! ! A76 A(6,13,17) 82.2874 calculate D2E/DX2 analytically ! ! A77 A(6,13,18) 123.7304 calculate D2E/DX2 analytically ! ! A78 A(12,13,17) 119.6318 calculate D2E/DX2 analytically ! ! A79 A(12,13,18) 119.3008 calculate D2E/DX2 analytically ! ! A80 A(17,13,18) 116.1206 calculate D2E/DX2 analytically ! ! A81 A(3,18,19) 155.8759 calculate D2E/DX2 analytically ! ! A82 A(3,18,20) 81.8126 calculate D2E/DX2 analytically ! ! A83 A(3,18,21) 88.4915 calculate D2E/DX2 analytically ! ! A84 A(13,18,19) 106.4155 calculate D2E/DX2 analytically ! ! A85 A(13,18,20) 110.8567 calculate D2E/DX2 analytically ! ! A86 A(13,18,21) 112.8576 calculate D2E/DX2 analytically ! ! A87 A(19,18,20) 105.4006 calculate D2E/DX2 analytically ! ! A88 A(19,18,21) 109.2003 calculate D2E/DX2 analytically ! ! A89 A(20,18,21) 111.6844 calculate D2E/DX2 analytically ! ! A90 A(4,20,18) 106.4786 calculate D2E/DX2 analytically ! ! A91 A(7,20,9) 47.9186 calculate D2E/DX2 analytically ! ! A92 A(7,20,18) 110.4595 calculate D2E/DX2 analytically ! ! A93 A(9,20,18) 123.4183 calculate D2E/DX2 analytically ! ! A94 A(2,21,18) 88.3812 calculate D2E/DX2 analytically ! ! A95 A(2,21,22) 81.6693 calculate D2E/DX2 analytically ! ! A96 A(2,21,23) 156.0416 calculate D2E/DX2 analytically ! ! A97 A(10,21,18) 112.828 calculate D2E/DX2 analytically ! ! A98 A(10,21,22) 110.7834 calculate D2E/DX2 analytically ! ! A99 A(10,21,23) 106.4553 calculate D2E/DX2 analytically ! ! A100 A(18,21,22) 111.7101 calculate D2E/DX2 analytically ! ! A101 A(18,21,23) 109.2171 calculate D2E/DX2 analytically ! ! A102 A(22,21,23) 105.428 calculate D2E/DX2 analytically ! ! A103 A(1,22,21) 106.5993 calculate D2E/DX2 analytically ! ! A104 A(7,22,8) 47.9724 calculate D2E/DX2 analytically ! ! A105 A(7,22,21) 110.2047 calculate D2E/DX2 analytically ! ! A106 A(8,22,21) 123.8781 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -4.1991 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -156.5399 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,11) 100.1277 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 129.1375 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,21) 84.1134 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,3) 177.1083 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,5) 24.7676 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,11) -78.5649 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,14) -49.5551 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,21) -94.5792 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,3) -90.5406 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,5) 117.1186 calculate D2E/DX2 analytically ! ! D13 D(22,1,2,11) 13.7862 calculate D2E/DX2 analytically ! ! D14 D(22,1,2,14) 42.7959 calculate D2E/DX2 analytically ! ! D15 D(22,1,2,21) -2.2281 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,4) 7.0009 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,20) -61.1261 calculate D2E/DX2 analytically ! ! D18 D(8,1,7,4) -174.1656 calculate D2E/DX2 analytically ! ! D19 D(8,1,7,20) 117.7073 calculate D2E/DX2 analytically ! ! D20 D(10,1,7,4) 61.2983 calculate D2E/DX2 analytically ! ! D21 D(10,1,7,20) -6.8287 calculate D2E/DX2 analytically ! ! D22 D(7,1,10,5) -124.0759 calculate D2E/DX2 analytically ! ! D23 D(7,1,10,11) -81.0487 calculate D2E/DX2 analytically ! ! D24 D(7,1,10,14) 154.2861 calculate D2E/DX2 analytically ! ! D25 D(7,1,10,21) 37.0792 calculate D2E/DX2 analytically ! ! D26 D(8,1,10,5) 102.0856 calculate D2E/DX2 analytically ! ! D27 D(8,1,10,11) 145.1127 calculate D2E/DX2 analytically ! ! D28 D(8,1,10,14) 20.4475 calculate D2E/DX2 analytically ! ! D29 D(8,1,10,21) -96.7593 calculate D2E/DX2 analytically ! ! D30 D(22,1,10,5) 179.2543 calculate D2E/DX2 analytically ! ! D31 D(22,1,10,11) -137.7185 calculate D2E/DX2 analytically ! ! D32 D(22,1,10,14) 97.6163 calculate D2E/DX2 analytically ! ! D33 D(22,1,10,21) -19.5906 calculate D2E/DX2 analytically ! ! D34 D(2,1,22,21) 6.1405 calculate D2E/DX2 analytically ! ! D35 D(10,1,22,21) 28.4046 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,4) -0.0931 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,6) -150.0673 calculate D2E/DX2 analytically ! ! D38 D(1,2,3,12) 130.6492 calculate D2E/DX2 analytically ! ! D39 D(1,2,3,13) 105.467 calculate D2E/DX2 analytically ! ! D40 D(1,2,3,17) 105.8023 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,18) 78.7086 calculate D2E/DX2 analytically ! ! D42 D(5,2,3,4) 149.7024 calculate D2E/DX2 analytically ! ! D43 D(5,2,3,6) -0.2718 calculate D2E/DX2 analytically ! ! D44 D(5,2,3,12) -79.5553 calculate D2E/DX2 analytically ! ! D45 D(5,2,3,13) -104.7374 calculate D2E/DX2 analytically ! ! D46 D(5,2,3,17) -104.4022 calculate D2E/DX2 analytically ! ! D47 D(5,2,3,18) -131.4959 calculate D2E/DX2 analytically ! ! D48 D(10,2,3,4) -105.8927 calculate D2E/DX2 analytically ! ! D49 D(10,2,3,6) 104.1331 calculate D2E/DX2 analytically ! ! D50 D(10,2,3,12) 24.8496 calculate D2E/DX2 analytically ! ! D51 D(10,2,3,13) -0.3325 calculate D2E/DX2 analytically ! ! D52 D(10,2,3,17) 0.0027 calculate D2E/DX2 analytically ! ! D53 D(10,2,3,18) -27.091 calculate D2E/DX2 analytically ! ! D54 D(11,2,3,4) -130.8649 calculate D2E/DX2 analytically ! ! D55 D(11,2,3,6) 79.1609 calculate D2E/DX2 analytically ! ! D56 D(11,2,3,12) -0.1226 calculate D2E/DX2 analytically ! ! D57 D(11,2,3,13) -25.3047 calculate D2E/DX2 analytically ! ! D58 D(11,2,3,17) -24.9695 calculate D2E/DX2 analytically ! ! D59 D(11,2,3,18) -52.0632 calculate D2E/DX2 analytically ! ! D60 D(14,2,3,4) -106.5268 calculate D2E/DX2 analytically ! ! D61 D(14,2,3,6) 103.499 calculate D2E/DX2 analytically ! ! D62 D(14,2,3,12) 24.2155 calculate D2E/DX2 analytically ! ! D63 D(14,2,3,13) -0.9666 calculate D2E/DX2 analytically ! ! D64 D(14,2,3,17) -0.6314 calculate D2E/DX2 analytically ! ! D65 D(14,2,3,18) -27.7251 calculate D2E/DX2 analytically ! ! D66 D(21,2,3,4) -78.9343 calculate D2E/DX2 analytically ! ! D67 D(21,2,3,6) 131.0915 calculate D2E/DX2 analytically ! ! D68 D(21,2,3,12) 51.808 calculate D2E/DX2 analytically ! ! D69 D(21,2,3,13) 26.6258 calculate D2E/DX2 analytically ! ! D70 D(21,2,3,17) 26.9611 calculate D2E/DX2 analytically ! ! D71 D(21,2,3,18) -0.1326 calculate D2E/DX2 analytically ! ! D72 D(1,2,11,12) -112.0589 calculate D2E/DX2 analytically ! ! D73 D(1,2,11,15) 125.571 calculate D2E/DX2 analytically ! ! D74 D(3,2,11,12) 0.2427 calculate D2E/DX2 analytically ! ! D75 D(3,2,11,15) -122.1274 calculate D2E/DX2 analytically ! ! D76 D(14,2,11,12) -154.16 calculate D2E/DX2 analytically ! ! D77 D(14,2,11,15) 83.4699 calculate D2E/DX2 analytically ! ! D78 D(21,2,11,12) -91.9567 calculate D2E/DX2 analytically ! ! D79 D(21,2,11,15) 145.6732 calculate D2E/DX2 analytically ! ! D80 D(1,2,21,18) -107.0211 calculate D2E/DX2 analytically ! ! D81 D(1,2,21,22) 5.1976 calculate D2E/DX2 analytically ! ! D82 D(1,2,21,23) 114.6226 calculate D2E/DX2 analytically ! ! D83 D(3,2,21,18) 0.2503 calculate D2E/DX2 analytically ! ! D84 D(3,2,21,22) 112.469 calculate D2E/DX2 analytically ! ! D85 D(3,2,21,23) -138.106 calculate D2E/DX2 analytically ! ! D86 D(5,2,21,18) 135.455 calculate D2E/DX2 analytically ! ! D87 D(5,2,21,22) -112.3263 calculate D2E/DX2 analytically ! ! D88 D(5,2,21,23) -2.9012 calculate D2E/DX2 analytically ! ! D89 D(11,2,21,18) 88.8707 calculate D2E/DX2 analytically ! ! D90 D(11,2,21,22) -158.9106 calculate D2E/DX2 analytically ! ! D91 D(11,2,21,23) -49.4856 calculate D2E/DX2 analytically ! ! D92 D(14,2,21,18) 151.1718 calculate D2E/DX2 analytically ! ! D93 D(14,2,21,22) -96.6095 calculate D2E/DX2 analytically ! ! D94 D(14,2,21,23) 12.8155 calculate D2E/DX2 analytically ! ! D95 D(2,3,4,7) 4.3545 calculate D2E/DX2 analytically ! ! D96 D(2,3,4,9) -176.8641 calculate D2E/DX2 analytically ! ! D97 D(2,3,4,20) 89.955 calculate D2E/DX2 analytically ! ! D98 D(6,3,4,7) 156.8514 calculate D2E/DX2 analytically ! ! D99 D(6,3,4,9) -24.3672 calculate D2E/DX2 analytically ! ! D100 D(6,3,4,20) -117.5481 calculate D2E/DX2 analytically ! ! D101 D(12,3,4,7) -100.1729 calculate D2E/DX2 analytically ! ! D102 D(12,3,4,9) 78.6084 calculate D2E/DX2 analytically ! ! D103 D(12,3,4,20) -14.5724 calculate D2E/DX2 analytically ! ! D104 D(17,3,4,7) -128.7902 calculate D2E/DX2 analytically ! ! D105 D(17,3,4,9) 49.9911 calculate D2E/DX2 analytically ! ! D106 D(17,3,4,20) -43.1898 calculate D2E/DX2 analytically ! ! D107 D(18,3,4,7) -83.6495 calculate D2E/DX2 analytically ! ! D108 D(18,3,4,9) 95.1319 calculate D2E/DX2 analytically ! ! D109 D(18,3,4,20) 1.951 calculate D2E/DX2 analytically ! ! D110 D(2,3,12,11) 0.243 calculate D2E/DX2 analytically ! ! D111 D(2,3,12,16) 122.618 calculate D2E/DX2 analytically ! ! D112 D(4,3,12,11) 112.6879 calculate D2E/DX2 analytically ! ! D113 D(4,3,12,16) -124.9371 calculate D2E/DX2 analytically ! ! D114 D(17,3,12,11) 154.1149 calculate D2E/DX2 analytically ! ! D115 D(17,3,12,16) -83.5101 calculate D2E/DX2 analytically ! ! D116 D(18,3,12,11) 91.9315 calculate D2E/DX2 analytically ! ! D117 D(18,3,12,16) -145.6935 calculate D2E/DX2 analytically ! ! D118 D(2,3,18,19) 138.5058 calculate D2E/DX2 analytically ! ! D119 D(2,3,18,20) -111.9113 calculate D2E/DX2 analytically ! ! D120 D(2,3,18,21) 0.2501 calculate D2E/DX2 analytically ! ! D121 D(4,3,18,19) -114.1405 calculate D2E/DX2 analytically ! ! D122 D(4,3,18,20) -4.5575 calculate D2E/DX2 analytically ! ! D123 D(4,3,18,21) 107.6038 calculate D2E/DX2 analytically ! ! D124 D(6,3,18,19) 3.4715 calculate D2E/DX2 analytically ! ! D125 D(6,3,18,20) 113.0544 calculate D2E/DX2 analytically ! ! D126 D(6,3,18,21) -134.7842 calculate D2E/DX2 analytically ! ! D127 D(12,3,18,19) 49.4396 calculate D2E/DX2 analytically ! ! D128 D(12,3,18,20) 159.0226 calculate D2E/DX2 analytically ! ! D129 D(12,3,18,21) -88.8161 calculate D2E/DX2 analytically ! ! D130 D(17,3,18,19) -12.9302 calculate D2E/DX2 analytically ! ! D131 D(17,3,18,20) 96.6527 calculate D2E/DX2 analytically ! ! D132 D(17,3,18,21) -151.1859 calculate D2E/DX2 analytically ! ! D133 D(3,4,7,1) -7.055 calculate D2E/DX2 analytically ! ! D134 D(3,4,7,22) 60.5029 calculate D2E/DX2 analytically ! ! D135 D(9,4,7,1) 174.0328 calculate D2E/DX2 analytically ! ! D136 D(9,4,7,22) -118.4094 calculate D2E/DX2 analytically ! ! D137 D(13,4,7,1) -61.4417 calculate D2E/DX2 analytically ! ! D138 D(13,4,7,22) 6.1162 calculate D2E/DX2 analytically ! ! D139 D(7,4,13,6) 124.2081 calculate D2E/DX2 analytically ! ! D140 D(7,4,13,12) 81.871 calculate D2E/DX2 analytically ! ! D141 D(7,4,13,17) -153.6824 calculate D2E/DX2 analytically ! ! D142 D(7,4,13,18) -36.4296 calculate D2E/DX2 analytically ! ! D143 D(9,4,13,6) -101.9692 calculate D2E/DX2 analytically ! ! D144 D(9,4,13,12) -144.3063 calculate D2E/DX2 analytically ! ! D145 D(9,4,13,17) -19.8597 calculate D2E/DX2 analytically ! ! D146 D(9,4,13,18) 97.3931 calculate D2E/DX2 analytically ! ! D147 D(20,4,13,6) -179.9503 calculate D2E/DX2 analytically ! ! D148 D(20,4,13,12) 137.7126 calculate D2E/DX2 analytically ! ! D149 D(20,4,13,17) -97.8408 calculate D2E/DX2 analytically ! ! D150 D(20,4,13,18) 19.412 calculate D2E/DX2 analytically ! ! D151 D(3,4,20,18) -5.3756 calculate D2E/DX2 analytically ! ! D152 D(13,4,20,18) -28.1439 calculate D2E/DX2 analytically ! ! D153 D(2,5,10,11) -109.403 calculate D2E/DX2 analytically ! ! D154 D(3,6,12,13) -60.2344 calculate D2E/DX2 analytically ! ! D155 D(1,7,20,9) 133.4446 calculate D2E/DX2 analytically ! ! D156 D(1,7,20,18) 16.3713 calculate D2E/DX2 analytically ! ! D157 D(22,7,20,9) 169.6309 calculate D2E/DX2 analytically ! ! D158 D(22,7,20,18) 52.5575 calculate D2E/DX2 analytically ! ! D159 D(4,7,22,8) -133.3923 calculate D2E/DX2 analytically ! ! D160 D(4,7,22,21) -15.4919 calculate D2E/DX2 analytically ! ! D161 D(20,7,22,8) -170.2769 calculate D2E/DX2 analytically ! ! D162 D(20,7,22,21) -52.3766 calculate D2E/DX2 analytically ! ! D163 D(1,10,11,12) 61.1498 calculate D2E/DX2 analytically ! ! D164 D(1,10,11,15) -104.3993 calculate D2E/DX2 analytically ! ! D165 D(14,10,11,12) 170.1692 calculate D2E/DX2 analytically ! ! D166 D(14,10,11,15) 4.6201 calculate D2E/DX2 analytically ! ! D167 D(21,10,11,12) -35.6184 calculate D2E/DX2 analytically ! ! D168 D(21,10,11,15) 158.8325 calculate D2E/DX2 analytically ! ! D169 D(1,10,21,18) -89.5342 calculate D2E/DX2 analytically ! ! D170 D(1,10,21,22) 36.5546 calculate D2E/DX2 analytically ! ! D171 D(1,10,21,23) 150.6838 calculate D2E/DX2 analytically ! ! D172 D(5,10,21,18) -73.0217 calculate D2E/DX2 analytically ! ! D173 D(5,10,21,22) 53.0671 calculate D2E/DX2 analytically ! ! D174 D(5,10,21,23) 167.1963 calculate D2E/DX2 analytically ! ! D175 D(11,10,21,18) 33.73 calculate D2E/DX2 analytically ! ! D176 D(11,10,21,22) 159.8188 calculate D2E/DX2 analytically ! ! D177 D(11,10,21,23) -86.0521 calculate D2E/DX2 analytically ! ! D178 D(14,10,21,18) -171.1697 calculate D2E/DX2 analytically ! ! D179 D(14,10,21,22) -45.0809 calculate D2E/DX2 analytically ! ! D180 D(14,10,21,23) 69.0483 calculate D2E/DX2 analytically ! ! D181 D(2,11,12,3) -0.1222 calculate D2E/DX2 analytically ! ! D182 D(2,11,12,6) -18.2737 calculate D2E/DX2 analytically ! ! D183 D(2,11,12,13) 49.3839 calculate D2E/DX2 analytically ! ! D184 D(2,11,12,16) -116.2512 calculate D2E/DX2 analytically ! ! D185 D(5,11,12,3) 17.884 calculate D2E/DX2 analytically ! ! D186 D(5,11,12,6) -0.2676 calculate D2E/DX2 analytically ! ! D187 D(5,11,12,13) 67.39 calculate D2E/DX2 analytically ! ! D188 D(5,11,12,16) -98.245 calculate D2E/DX2 analytically ! ! D189 D(10,11,12,3) -49.5305 calculate D2E/DX2 analytically ! ! D190 D(10,11,12,6) -67.6821 calculate D2E/DX2 analytically ! ! D191 D(10,11,12,13) -0.0245 calculate D2E/DX2 analytically ! ! D192 D(10,11,12,16) -165.6595 calculate D2E/DX2 analytically ! ! D193 D(15,11,12,3) 116.0963 calculate D2E/DX2 analytically ! ! D194 D(15,11,12,6) 97.9447 calculate D2E/DX2 analytically ! ! D195 D(15,11,12,13) 165.6023 calculate D2E/DX2 analytically ! ! D196 D(15,11,12,16) -0.0327 calculate D2E/DX2 analytically ! ! D197 D(11,12,13,4) -61.5791 calculate D2E/DX2 analytically ! ! D198 D(11,12,13,17) -170.2141 calculate D2E/DX2 analytically ! ! D199 D(11,12,13,18) 35.6247 calculate D2E/DX2 analytically ! ! D200 D(16,12,13,4) 103.9805 calculate D2E/DX2 analytically ! ! D201 D(16,12,13,17) -4.6545 calculate D2E/DX2 analytically ! ! D202 D(16,12,13,18) -158.8157 calculate D2E/DX2 analytically ! ! D203 D(4,13,18,19) -150.4423 calculate D2E/DX2 analytically ! ! D204 D(4,13,18,20) -36.3311 calculate D2E/DX2 analytically ! ! D205 D(4,13,18,21) 89.805 calculate D2E/DX2 analytically ! ! D206 D(6,13,18,19) -167.4747 calculate D2E/DX2 analytically ! ! D207 D(6,13,18,20) -53.3635 calculate D2E/DX2 analytically ! ! D208 D(6,13,18,21) 72.7727 calculate D2E/DX2 analytically ! ! D209 D(12,13,18,19) 86.0603 calculate D2E/DX2 analytically ! ! D210 D(12,13,18,20) -159.8285 calculate D2E/DX2 analytically ! ! D211 D(12,13,18,21) -33.6923 calculate D2E/DX2 analytically ! ! D212 D(17,13,18,19) -68.9829 calculate D2E/DX2 analytically ! ! D213 D(17,13,18,20) 45.1283 calculate D2E/DX2 analytically ! ! D214 D(17,13,18,21) 171.2645 calculate D2E/DX2 analytically ! ! D215 D(3,18,20,4) 2.7271 calculate D2E/DX2 analytically ! ! D216 D(3,18,20,7) 34.2201 calculate D2E/DX2 analytically ! ! D217 D(3,18,20,9) -18.1309 calculate D2E/DX2 analytically ! ! D218 D(13,18,20,4) 44.4374 calculate D2E/DX2 analytically ! ! D219 D(13,18,20,7) 75.9304 calculate D2E/DX2 analytically ! ! D220 D(13,18,20,9) 23.5794 calculate D2E/DX2 analytically ! ! D221 D(19,18,20,4) 159.1855 calculate D2E/DX2 analytically ! ! D222 D(19,18,20,7) -169.3215 calculate D2E/DX2 analytically ! ! D223 D(19,18,20,9) 138.3274 calculate D2E/DX2 analytically ! ! D224 D(21,18,20,4) -82.349 calculate D2E/DX2 analytically ! ! D225 D(21,18,20,7) -50.856 calculate D2E/DX2 analytically ! ! D226 D(21,18,20,9) -103.2071 calculate D2E/DX2 analytically ! ! D227 D(3,18,21,2) -0.119 calculate D2E/DX2 analytically ! ! D228 D(3,18,21,10) 45.0996 calculate D2E/DX2 analytically ! ! D229 D(3,18,21,22) -80.4903 calculate D2E/DX2 analytically ! ! D230 D(3,18,21,23) 163.2769 calculate D2E/DX2 analytically ! ! D231 D(13,18,21,2) -45.2366 calculate D2E/DX2 analytically ! ! D232 D(13,18,21,10) -0.018 calculate D2E/DX2 analytically ! ! D233 D(13,18,21,22) -125.608 calculate D2E/DX2 analytically ! ! D234 D(13,18,21,23) 118.1593 calculate D2E/DX2 analytically ! ! D235 D(19,18,21,2) -163.3715 calculate D2E/DX2 analytically ! ! D236 D(19,18,21,10) -118.153 calculate D2E/DX2 analytically ! ! D237 D(19,18,21,22) 116.2571 calculate D2E/DX2 analytically ! ! D238 D(19,18,21,23) 0.0244 calculate D2E/DX2 analytically ! ! D239 D(20,18,21,2) 80.4546 calculate D2E/DX2 analytically ! ! D240 D(20,18,21,10) 125.6732 calculate D2E/DX2 analytically ! ! D241 D(20,18,21,22) 0.0833 calculate D2E/DX2 analytically ! ! D242 D(20,18,21,23) -116.1495 calculate D2E/DX2 analytically ! ! D243 D(2,21,22,1) -3.1163 calculate D2E/DX2 analytically ! ! D244 D(2,21,22,7) -34.5482 calculate D2E/DX2 analytically ! ! D245 D(2,21,22,8) 17.705 calculate D2E/DX2 analytically ! ! D246 D(10,21,22,1) -44.934 calculate D2E/DX2 analytically ! ! D247 D(10,21,22,7) -76.3659 calculate D2E/DX2 analytically ! ! D248 D(10,21,22,8) -24.1126 calculate D2E/DX2 analytically ! ! D249 D(18,21,22,1) 81.7758 calculate D2E/DX2 analytically ! ! D250 D(18,21,22,7) 50.3439 calculate D2E/DX2 analytically ! ! D251 D(18,21,22,8) 102.5971 calculate D2E/DX2 analytically ! ! D252 D(23,21,22,1) -159.7085 calculate D2E/DX2 analytically ! ! D253 D(23,21,22,7) 168.8596 calculate D2E/DX2 analytically ! ! D254 D(23,21,22,8) -138.8871 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 1.481151 1.141659 -0.195808 2 6 0 0.411486 0.697365 -1.115975 3 6 0 0.415766 -0.700591 -1.113305 4 6 0 1.489904 -1.135579 -0.192956 5 1 0 0.124901 1.335483 -1.939058 6 1 0 0.129295 -1.343861 -1.932337 7 8 0 2.034513 0.005795 0.407783 8 8 0 1.866748 2.247431 0.075708 9 8 0 1.884952 -2.237902 0.078945 10 6 0 -1.417767 1.363540 0.092469 11 6 0 -2.337921 0.688277 -0.703360 12 6 0 -2.329749 -0.714788 -0.695252 13 6 0 -1.401609 -1.370648 0.107781 14 1 0 -1.297933 2.438715 -0.018032 15 1 0 -2.879844 1.218831 -1.483051 16 1 0 -2.865865 -1.260539 -1.468443 17 1 0 -1.270306 -2.445687 0.009723 18 6 0 -1.027316 -0.772655 1.448063 19 1 0 -1.772949 -1.134298 2.168283 20 1 0 -0.069863 -1.169034 1.797532 21 6 0 -1.036741 0.785674 1.439494 22 1 0 -0.084000 1.197807 1.783011 23 1 0 -1.786357 1.146475 2.155982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479286 0.000000 3 C 2.317484 1.397965 0.000000 4 C 2.277257 2.318326 1.479875 0.000000 5 H 2.217183 1.080181 2.216319 3.319375 0.000000 6 H 3.319768 2.216457 1.080127 2.218126 2.679356 7 O 1.400257 2.331164 2.330886 1.400079 3.304898 8 O 1.202139 2.437335 3.494272 3.414520 2.815131 9 O 3.414671 3.494958 2.437887 1.202127 4.465333 10 C 2.921654 2.291352 3.012702 3.844686 2.551022 11 C 3.879236 2.780211 3.111238 4.270738 2.830427 12 C 4.268348 3.112162 2.777197 3.875450 3.431613 13 C 3.835904 3.010244 2.289733 2.916599 3.720609 14 H 3.072013 2.675797 3.740539 4.536321 2.632854 15 H 4.547662 3.352540 3.831702 5.128576 3.041388 16 H 5.127056 3.833882 3.347950 4.540397 3.988169 17 H 4.525683 3.738234 2.673834 3.062062 4.476784 18 C 3.557993 3.287157 2.940797 3.026723 4.152642 19 H 4.621480 4.348919 3.968299 4.027612 5.154794 20 H 3.423208 3.493374 2.988017 2.529038 4.502515 21 C 3.023362 2.938636 3.291739 3.569319 3.614736 22 H 2.523604 2.983298 3.498904 3.438940 3.730468 23 H 4.025860 3.967104 4.353072 4.632404 4.523050 6 7 8 9 10 6 H 0.000000 7 O 3.305690 0.000000 8 O 4.466359 2.272301 0.000000 9 O 2.815474 2.272593 4.485371 0.000000 10 C 3.717965 3.723054 3.401409 4.886565 0.000000 11 C 3.424489 4.562740 4.551610 5.196843 1.391405 12 C 2.823652 4.558806 5.194199 4.547852 2.402429 13 C 2.550778 3.713695 4.875826 3.399183 2.734279 14 H 4.473190 4.147965 3.171842 5.657818 1.087461 15 H 3.977960 5.403482 5.100773 6.090330 2.154269 16 H 3.032016 5.397919 6.089982 5.091160 3.379234 17 H 2.635242 4.134011 5.645425 3.162850 3.812978 18 C 3.618167 3.326103 4.402259 3.535921 2.559964 19 H 4.525211 4.346946 5.390951 4.354712 3.267163 20 H 3.739271 2.782090 4.288050 2.813774 3.337367 21 C 4.154973 3.332453 3.525180 4.419208 1.514459 22 H 4.506593 2.792891 2.796786 4.310999 2.159707 23 H 5.156147 4.353895 4.345667 5.408013 2.107383 11 12 13 14 15 11 C 0.000000 12 C 1.403112 0.000000 13 C 2.402874 1.391567 0.000000 14 H 2.148321 3.386422 3.812850 0.000000 15 H 1.087698 2.159193 3.379545 2.477265 0.000000 16 H 2.159157 1.087699 2.154217 4.271602 2.479452 17 H 3.386742 2.148353 1.087458 4.884559 4.271730 18 C 2.912152 2.508681 1.514611 3.540560 3.998663 19 H 3.447797 2.947176 2.106994 4.215689 4.482708 20 H 3.853330 3.395202 2.160892 4.221408 4.935597 21 C 2.508860 2.912112 2.560530 2.219267 3.482230 22 H 3.394381 3.852687 3.337581 2.501448 4.299343 23 H 2.947881 3.448059 3.267884 2.575806 3.800462 16 17 18 19 20 16 H 0.000000 17 H 2.476966 0.000000 18 C 3.481997 2.219663 0.000000 19 H 3.799497 2.575223 1.097939 0.000000 20 H 4.300302 2.503431 1.093600 1.743320 0.000000 21 C 3.998597 3.541256 1.558381 2.181611 2.209961 22 H 4.934997 4.222194 2.210148 2.905116 2.366928 23 H 4.482802 4.216203 2.181823 2.280846 2.904552 21 22 23 21 C 0.000000 22 H 1.093423 0.000000 23 H 1.097933 1.743491 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481151 1.141659 -0.195808 2 6 0 0.411486 0.697365 -1.115975 3 6 0 0.415766 -0.700591 -1.113305 4 6 0 1.489904 -1.135579 -0.192956 5 1 0 0.124901 1.335483 -1.939058 6 1 0 0.129295 -1.343861 -1.932337 7 8 0 2.034513 0.005795 0.407783 8 8 0 1.866748 2.247431 0.075708 9 8 0 1.884952 -2.237902 0.078945 10 6 0 -1.417767 1.363540 0.092469 11 6 0 -2.337921 0.688277 -0.703360 12 6 0 -2.329749 -0.714788 -0.695252 13 6 0 -1.401609 -1.370648 0.107781 14 1 0 -1.297933 2.438715 -0.018032 15 1 0 -2.879844 1.218831 -1.483051 16 1 0 -2.865865 -1.260539 -1.468443 17 1 0 -1.270306 -2.445687 0.009723 18 6 0 -1.027316 -0.772655 1.448063 19 1 0 -1.772949 -1.134298 2.168283 20 1 0 -0.069863 -1.169034 1.797532 21 6 0 -1.036741 0.785674 1.439494 22 1 0 -0.084000 1.197807 1.783011 23 1 0 -1.786357 1.146475 2.155982 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1959795 0.8582395 0.6609598 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 467.8968574600 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) = -0.388346656619E-01 A.U. after 16 cycles Convg = 0.7170D-08 -V/T = 0.9992 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=1.31D-02 Max=9.75D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.80D-03 Max=3.64D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.35D-04 Max=7.30D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.21D-04 Max=1.86D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.06D-04 LinEq1: Iter= 5 NonCon= 45 RMS=5.22D-06 Max=6.72D-05 LinEq1: Iter= 6 NonCon= 4 RMS=1.07D-06 Max=1.37D-05 LinEq1: Iter= 7 NonCon= 0 RMS=2.75D-07 Max=4.14D-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 -- -1.56282 -1.46621 -1.44192 -1.39249 -1.24126 Alpha occ. eigenvalues -- -1.18252 -1.17152 -0.97864 -0.89495 -0.86303 Alpha occ. eigenvalues -- -0.84258 -0.81354 -0.68201 -0.66569 -0.65500 Alpha occ. eigenvalues -- -0.65021 -0.63932 -0.59828 -0.58205 -0.56477 Alpha occ. eigenvalues -- -0.56198 -0.55181 -0.54500 -0.52792 -0.51765 Alpha occ. eigenvalues -- -0.47528 -0.47035 -0.46092 -0.45294 -0.44273 Alpha occ. eigenvalues -- -0.43275 -0.42968 -0.37296 -0.33686 Alpha virt. eigenvalues -- -0.04458 -0.01755 0.03893 0.05248 0.06158 Alpha virt. eigenvalues -- 0.06328 0.09527 0.10560 0.11948 0.12264 Alpha virt. eigenvalues -- 0.13311 0.13351 0.14045 0.14145 0.14496 Alpha virt. eigenvalues -- 0.14881 0.15741 0.15754 0.16360 0.16576 Alpha virt. eigenvalues -- 0.16644 0.16769 0.18340 0.18767 0.19679 Alpha virt. eigenvalues -- 0.19886 0.22244 0.22589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.661667 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.202782 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201929 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.661676 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829472 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829544 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.266600 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.250524 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.250405 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.108976 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.141915 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141393 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.109575 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.865566 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.865707 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.865768 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.865425 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139420 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.902758 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.898404 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.139382 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.898414 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.902699 Mulliken atomic charges: 1 1 C 0.338333 2 C -0.202782 3 C -0.201929 4 C 0.338324 5 H 0.170528 6 H 0.170456 7 O -0.266600 8 O -0.250524 9 O -0.250405 10 C -0.108976 11 C -0.141915 12 C -0.141393 13 C -0.109575 14 H 0.134434 15 H 0.134293 16 H 0.134232 17 H 0.134575 18 C -0.139420 19 H 0.097242 20 H 0.101596 21 C -0.139382 22 H 0.101586 23 H 0.097301 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.338333 2 C -0.032254 3 C -0.031473 4 C 0.338324 7 O -0.266600 8 O -0.250524 9 O -0.250405 10 C 0.025458 11 C -0.007622 12 C -0.007161 13 C 0.025000 18 C 0.059418 21 C 0.059506 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.338333 2 C -0.202782 3 C -0.201929 4 C 0.338324 5 H 0.170528 6 H 0.170456 7 O -0.266600 8 O -0.250524 9 O -0.250405 10 C -0.108976 11 C -0.141915 12 C -0.141393 13 C -0.109575 14 H 0.134434 15 H 0.134293 16 H 0.134232 17 H 0.134575 18 C -0.139420 19 H 0.097242 20 H 0.101596 21 C -0.139382 22 H 0.101586 23 H 0.097301 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.338333 2 C -0.032254 3 C -0.031473 4 C 0.338324 5 H 0.000000 6 H 0.000000 7 O -0.266600 8 O -0.250524 9 O -0.250405 10 C 0.025458 11 C -0.007622 12 C -0.007161 13 C 0.025000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.059418 19 H 0.000000 20 H 0.000000 21 C 0.059506 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2256 Y= -0.0164 Z= -1.9431 Tot= 4.6510 N-N= 4.678968574600D+02 E-N=-8.377585936204D+02 KE=-4.717747763918D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.477 -0.124 121.184 13.171 -0.079 50.839 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 -0.027193534 -0.023132093 -0.007638912 2 6 0.000130138 -0.022632663 -0.013320968 3 6 0.000034599 0.022330920 -0.013110261 4 6 -0.027720794 0.023143470 -0.007945358 5 1 -0.010540621 0.006042666 -0.002904819 6 1 -0.010366078 -0.006106281 -0.002909905 7 8 0.026421972 0.000121530 0.015720916 8 8 0.023016142 0.030730854 0.016990154 9 8 0.023187466 -0.030445194 0.017000949 10 6 -0.020082532 -0.019480726 0.015345266 11 6 0.024390466 0.012423588 0.009885946 12 6 0.024502047 -0.012143774 0.010015711 13 6 -0.020395405 0.019602595 0.015157060 14 1 0.005495496 0.007989560 -0.001325056 15 1 -0.006240347 0.004243578 -0.005094360 16 1 -0.006194377 -0.004375361 -0.005057884 17 1 0.005598234 -0.007941660 -0.001202260 18 6 -0.006948735 0.024218138 -0.033606432 19 1 -0.013885641 -0.003492052 0.011331172 20 1 0.018667635 -0.002720158 0.002372186 21 6 -0.006701884 -0.024802931 -0.033484808 22 1 0.018731730 0.002983682 0.002507530 23 1 -0.013905978 0.003442314 0.011274133 ------------------------------------------------------------------- Cartesian Forces: Max 0.033606432 RMS 0.016093551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032467978 RMS 0.004150128 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 --- -0.01316 -0.00012 0.00093 0.00148 0.00210 Eigenvalues --- 0.00216 0.00302 0.00393 0.00452 0.00513 Eigenvalues --- 0.00554 0.00644 0.00663 0.00841 0.00890 Eigenvalues --- 0.00909 0.01055 0.01083 0.01296 0.01337 Eigenvalues --- 0.01376 0.01430 0.01664 0.01774 0.01962 Eigenvalues --- 0.01966 0.02201 0.02657 0.02935 0.02969 Eigenvalues --- 0.03107 0.03501 0.03775 0.04022 0.05128 Eigenvalues --- 0.05280 0.05649 0.06020 0.07287 0.10133 Eigenvalues --- 0.12718 0.13350 0.13604 0.19640 0.22336 Eigenvalues --- 0.23170 0.26246 0.26464 0.26849 0.27183 Eigenvalues --- 0.28488 0.29262 0.30605 0.33523 0.36652 Eigenvalues --- 0.37392 0.37854 0.38882 0.39379 0.43916 Eigenvalues --- 0.60379 0.99862 1.00909 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R17 1 0.31470 0.31403 0.21954 0.21798 0.18086 R4 R11 R20 R25 R22 1 0.18041 0.18037 0.17868 0.15552 0.15332 RFO step: Lambda0=5.292605456D-03 Lambda=-2.11612933D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.01300290 RMS(Int)= 0.00033474 Iteration 2 RMS(Cart)= 0.00016161 RMS(Int)= 0.00020129 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79545 0.01226 0.00000 0.00721 0.00727 2.80271 R2 2.64610 0.00514 0.00000 0.00598 0.00625 2.65235 R3 2.27171 0.03247 0.00000 0.01371 0.01408 2.28580 R4 5.52113 0.00681 0.00000 -0.06766 -0.06764 5.45349 R5 4.76892 -0.00667 0.00000 -0.03062 -0.03045 4.73847 R6 2.64177 -0.00673 0.00000 0.00778 0.00768 2.64945 R7 2.04125 0.00602 0.00000 0.00974 0.00969 2.05094 R8 4.33003 0.00127 0.00000 -0.07904 -0.07918 4.25085 R9 5.25384 -0.00528 0.00000 -0.07807 -0.07816 5.17568 R10 5.05652 0.00213 0.00000 -0.06435 -0.06427 4.99226 R11 5.55322 -0.00331 0.00000 -0.05493 -0.05529 5.49793 R12 2.79656 0.01201 0.00000 0.00766 0.00790 2.80445 R13 2.04115 0.00598 0.00000 0.00989 0.00986 2.05101 R14 5.24814 -0.00525 0.00000 -0.05886 -0.05887 5.18927 R15 4.32697 0.00131 0.00000 -0.07731 -0.07735 4.24962 R16 5.05281 0.00214 0.00000 -0.06330 -0.06317 4.98964 R17 5.55730 -0.00335 0.00000 -0.06989 -0.07033 5.48698 R18 2.64577 0.00525 0.00000 0.00673 0.00729 2.65305 R19 2.27169 0.03235 0.00000 0.01382 0.01414 2.28583 R20 5.51157 0.00673 0.00000 -0.02510 -0.02535 5.48622 R21 4.77919 -0.00669 0.00000 -0.03744 -0.03782 4.74137 R22 4.82073 0.00289 0.00000 -0.03419 -0.03403 4.78671 R23 5.34873 -0.00351 0.00000 -0.06931 -0.06917 5.27956 R24 5.33593 -0.00351 0.00000 -0.03831 -0.03820 5.29773 R25 4.82027 0.00292 0.00000 -0.06366 -0.06356 4.75671 R26 5.25739 -0.00142 0.00000 0.05488 0.05440 5.31179 R27 5.27780 -0.00143 0.00000 -0.07467 -0.07481 5.20299 R28 5.28516 0.00614 0.00000 0.03998 0.03992 5.32508 R29 5.31726 0.00617 0.00000 -0.05591 -0.05537 5.26189 R30 2.62937 -0.01198 0.00000 0.00094 0.00077 2.63014 R31 2.05500 0.00616 0.00000 0.01057 0.01060 2.06561 R32 2.86191 -0.00991 0.00000 -0.01751 -0.01726 2.84465 R33 2.65150 0.00457 0.00000 -0.00306 -0.00302 2.64848 R34 2.05545 0.00883 0.00000 0.00913 0.00913 2.06458 R35 2.62968 -0.01207 0.00000 0.00073 0.00072 2.63040 R36 2.05545 0.00884 0.00000 0.00900 0.00900 2.06445 R37 2.05500 0.00615 0.00000 0.01061 0.01039 2.06539 R38 2.86220 -0.00994 0.00000 -0.01804 -0.01811 2.84409 R39 2.07480 0.01801 0.00000 0.02126 0.02126 2.09606 R40 2.06660 0.01888 0.00000 0.02130 0.02134 2.08794 R41 2.94491 -0.01662 0.00000 -0.03107 -0.03078 2.91413 R42 2.06627 0.01903 0.00000 0.02115 0.02121 2.08748 R43 2.07479 0.01798 0.00000 0.02124 0.02124 2.09603 A1 1.88626 0.00419 0.00000 0.00840 0.00848 1.89474 A2 2.27667 0.00635 0.00000 0.02469 0.02449 2.30116 A3 1.61678 0.00052 0.00000 -0.00570 -0.00592 1.61086 A4 2.12003 -0.01052 0.00000 -0.03283 -0.03279 2.08724 A5 1.99455 0.00254 0.00000 0.00554 0.00542 1.99997 A6 1.79889 0.00536 0.00000 0.02809 0.02809 1.82698 A7 0.80316 0.00087 0.00000 0.00998 0.01007 0.81322 A8 1.87228 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-0.00057 0.00001 0.00000 0.00269 0.00269 0.00212 D197 -1.07476 -0.00141 0.00000 0.01235 0.01243 -1.06233 D198 -2.97080 -0.00001 0.00000 -0.00162 -0.00155 -2.97235 D199 0.62177 -0.00047 0.00000 0.00763 0.00756 0.62933 D200 1.81480 0.00055 0.00000 0.02693 0.02692 1.84173 D201 -0.08124 0.00195 0.00000 0.01296 0.01294 -0.06829 D202 -2.77186 0.00148 0.00000 0.02221 0.02205 -2.74980 D203 -2.62571 0.00123 0.00000 -0.01084 -0.01091 -2.63662 D204 -0.63410 0.00072 0.00000 -0.01094 -0.01082 -0.64491 D205 1.56739 0.00168 0.00000 -0.01506 -0.01518 1.55222 D206 -2.92298 -0.00045 0.00000 0.00151 0.00158 -2.92141 D207 -0.93137 -0.00096 0.00000 0.00141 0.00167 -0.92970 D208 1.27012 0.00000 0.00000 -0.00271 -0.00269 1.26743 D209 1.50204 -0.00112 0.00000 -0.01354 -0.01348 1.48855 D210 -2.78953 -0.00163 0.00000 -0.01364 -0.01339 -2.80292 D211 -0.58804 -0.00067 0.00000 -0.01775 -0.01775 -0.60579 D212 -1.20398 -0.00125 0.00000 -0.00514 -0.00524 -1.20922 D213 0.78764 -0.00176 0.00000 -0.00524 -0.00515 0.78249 D214 2.98913 -0.00080 0.00000 -0.00936 -0.00951 2.97962 D215 0.04760 0.00000 0.00000 0.01629 0.01629 0.06389 D216 0.59725 0.00103 0.00000 0.01204 0.01187 0.60913 D217 -0.31644 -0.00377 0.00000 0.02768 0.02852 -0.28792 D218 0.77558 0.00115 0.00000 0.01466 0.01461 0.79019 D219 1.32524 0.00218 0.00000 0.01041 0.01019 1.33543 D220 0.41154 -0.00262 0.00000 0.02605 0.02684 0.43838 D221 2.77831 0.00056 0.00000 0.01610 0.01610 2.79441 D222 -2.95522 0.00159 0.00000 0.01185 0.01168 -2.94354 D223 2.41427 -0.00321 0.00000 0.02749 0.02833 2.44260 D224 -1.43726 -0.00122 0.00000 0.01557 0.01575 -1.42151 D225 -0.88760 -0.00019 0.00000 0.01132 0.01133 -0.87627 D226 -1.80130 -0.00499 0.00000 0.02696 0.02798 -1.77332 D227 -0.00208 0.00001 0.00000 0.01071 0.01077 0.00869 D228 0.78714 0.00073 0.00000 -0.00017 -0.00013 0.78701 D229 -1.40482 -0.00085 0.00000 0.00096 0.00128 -1.40354 D230 2.84972 0.00064 0.00000 0.00448 0.00459 2.85431 D231 -0.78953 -0.00074 0.00000 0.02180 0.02188 -0.76765 D232 -0.00031 -0.00002 0.00000 0.01092 0.01098 0.01066 D233 -2.19227 -0.00159 0.00000 0.01205 0.01239 -2.17988 D234 2.06227 -0.00011 0.00000 0.01558 0.01570 2.07797 D235 -2.85137 -0.00064 0.00000 0.01608 0.01618 -2.83519 D236 -2.06216 0.00008 0.00000 0.00520 0.00528 -2.05688 D237 2.02907 -0.00149 0.00000 0.00633 0.00669 2.03576 D238 0.00043 0.00000 0.00000 0.00986 0.01000 0.01043 D239 1.40420 0.00082 0.00000 0.01679 0.01663 1.42083 D240 2.19341 0.00154 0.00000 0.00591 0.00573 2.19914 D241 0.00145 -0.00004 0.00000 0.00704 0.00714 0.00859 D242 -2.02719 0.00145 0.00000 0.01056 0.01045 -2.01674 D243 -0.05439 -0.00001 0.00000 0.01937 0.01942 -0.03497 D244 -0.60298 -0.00104 0.00000 0.01187 0.01243 -0.59055 D245 0.30901 0.00374 0.00000 0.02174 0.02145 0.33046 D246 -0.78425 -0.00117 0.00000 0.03190 0.03197 -0.75228 D247 -1.33284 -0.00220 0.00000 0.02440 0.02498 -1.30786 D248 -0.42084 0.00258 0.00000 0.03427 0.03399 -0.38685 D249 1.42726 0.00122 0.00000 0.03223 0.03209 1.45934 D250 0.87867 0.00019 0.00000 0.02473 0.02509 0.90376 D251 1.79066 0.00497 0.00000 0.03460 0.03411 1.82477 D252 -2.78744 -0.00058 0.00000 0.02817 0.02818 -2.75926 D253 2.94716 -0.00160 0.00000 0.02067 0.02119 2.96834 D254 -2.42404 0.00317 0.00000 0.03054 0.03021 -2.39383 Item Value Threshold Converged? Maximum Force 0.032468 0.000450 NO RMS Force 0.004150 0.000300 NO Maximum Displacement 0.101132 0.001800 NO RMS Displacement 0.012985 0.001200 NO Predicted change in Energy=-5.611445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465658 1.155077 -0.211212 2 6 0 0.382180 0.695172 -1.113565 3 6 0 0.393426 -0.706658 -1.092848 4 6 0 1.482477 -1.119070 -0.172904 5 1 0 0.093919 1.320237 -1.952670 6 1 0 0.118585 -1.362426 -1.912853 7 8 0 2.042022 0.032461 0.403223 8 8 0 1.879918 2.260000 0.054579 9 8 0 1.913355 -2.207305 0.132462 10 6 0 -1.397015 1.354230 0.094799 11 6 0 -2.325946 0.694385 -0.704471 12 6 0 -2.325139 -0.707128 -0.705348 13 6 0 -1.397603 -1.366190 0.096418 14 1 0 -1.267741 2.435061 -0.004694 15 1 0 -2.878755 1.239891 -1.472873 16 1 0 -2.875648 -1.252296 -1.475547 17 1 0 -1.266802 -2.446719 -0.003093 18 6 0 -1.036521 -0.776598 1.433246 19 1 0 -1.798995 -1.136356 2.154013 20 1 0 -0.075571 -1.186774 1.792577 21 6 0 -1.028093 0.765469 1.430185 22 1 0 -0.058031 1.161314 1.780229 23 1 0 -1.779184 1.135694 2.157546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483132 0.000000 3 C 2.322288 1.402029 0.000000 4 C 2.274532 2.320985 1.484053 0.000000 5 H 2.222976 1.085309 2.222004 3.323534 0.000000 6 H 3.323855 2.223073 1.085347 2.224151 2.683072 7 O 1.403565 2.344123 2.345719 1.403936 3.317183 8 O 1.209591 2.460989 3.511027 3.409959 2.846401 9 O 3.409422 3.510193 2.462420 1.209612 4.483489 10 C 2.885862 2.249452 2.977153 3.805305 2.533016 11 C 3.851208 2.738851 3.083625 4.251502 2.793822 12 C 4.252307 3.076143 2.746042 3.866669 3.393797 13 C 3.827491 2.980084 2.248804 2.903182 3.693277 14 H 3.025306 2.641788 3.716713 4.497092 2.625178 15 H 4.524700 3.325585 3.826309 5.125911 3.012218 16 H 5.122590 3.812755 3.336319 4.550591 3.957765 17 H 4.525769 3.718033 2.640404 3.057781 4.454478 18 C 3.563217 3.265741 2.903582 3.007051 4.139932 19 H 4.637124 4.334638 3.941251 4.022798 5.146146 20 H 3.445987 3.492410 2.962457 2.509027 4.510068 21 C 3.010776 2.909377 3.248626 3.524818 3.606992 22 H 2.507489 2.963970 3.456545 3.374617 3.739369 23 H 4.017511 3.945342 4.321986 4.599282 4.520670 6 7 8 9 10 6 H 0.000000 7 O 3.318061 0.000000 8 O 4.482751 2.260479 0.000000 9 O 2.849269 2.259738 4.468109 0.000000 10 C 3.702422 3.697184 3.400048 4.862561 0.000000 11 C 3.415611 4.554589 4.551549 5.204992 1.391813 12 C 2.803439 4.565962 5.202292 4.573542 2.398092 13 C 2.517144 3.725771 4.888062 3.416317 2.720420 14 H 4.470334 4.110160 3.153080 5.629365 1.093073 15 H 3.993706 5.402932 5.100853 6.117564 2.160144 16 H 3.028003 5.418842 6.106792 5.141234 3.383240 17 H 2.596570 4.154484 5.662012 3.192036 3.804438 18 C 3.588014 3.345586 4.430267 3.527142 2.542011 19 H 4.501958 4.380047 5.429297 4.360636 3.256527 20 H 3.714669 2.810879 4.327220 2.784474 3.329469 21 C 4.125375 3.319270 3.547174 4.378766 1.505323 22 H 4.476529 2.753302 2.817911 4.236637 2.161196 23 H 5.139094 4.346998 4.367558 5.376938 2.109203 11 12 13 14 15 11 C 0.000000 12 C 1.401514 0.000000 13 C 2.397752 1.391946 0.000000 14 H 2.153936 3.388563 3.804813 0.000000 15 H 1.092527 2.164825 3.383511 2.485830 0.000000 16 H 2.164785 1.092462 2.160709 4.283150 2.492190 17 H 3.388253 2.153931 1.092957 4.881781 4.283660 18 C 2.897627 2.497788 1.505027 3.526456 3.988180 19 H 3.435145 2.938879 2.108942 4.206813 4.468415 20 H 3.852039 3.395622 2.157989 4.215346 4.940618 21 C 2.499247 2.900237 2.541544 2.214463 3.475309 22 H 3.396351 3.848239 3.319330 2.504352 4.306429 23 H 2.947006 3.448220 3.263936 2.573949 3.794714 16 17 18 19 20 16 H 0.000000 17 H 2.486595 0.000000 18 C 3.474154 2.214814 0.000000 19 H 3.787654 2.579416 1.109188 0.000000 20 H 4.304109 2.496182 1.104893 1.761638 0.000000 21 C 3.991004 3.525539 1.542094 2.176042 2.202244 22 H 4.936046 4.202293 2.198487 2.906882 2.348186 23 H 4.483759 4.214805 2.175551 2.272139 2.903336 21 22 23 21 C 0.000000 22 H 1.104646 0.000000 23 H 1.109171 1.762213 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479201 1.131540 -0.202060 2 6 0 0.381889 0.705414 -1.104280 3 6 0 0.372226 -0.696567 -1.110715 4 6 0 1.462137 -1.142920 -0.207789 5 1 0 0.096483 1.350875 -1.928792 6 1 0 0.081137 -1.332126 -1.940961 7 8 0 2.043428 -0.011246 0.385886 8 8 0 1.912094 2.224809 0.081629 9 8 0 1.878992 -2.243170 0.073002 10 6 0 -1.377666 1.367274 0.131010 11 6 0 -2.322651 0.736968 -0.673265 12 6 0 -2.342916 -0.664121 -0.701199 13 6 0 -1.419131 -1.352354 0.080128 14 1 0 -1.232946 2.447792 0.051348 15 1 0 -2.873209 1.305456 -1.426474 16 1 0 -2.907581 -1.185979 -1.477273 17 1 0 -1.305370 -2.432573 -0.041280 18 6 0 -1.038754 -0.794271 1.425105 19 1 0 -1.800872 -1.156576 2.144972 20 1 0 -0.081288 -1.225597 1.768626 21 6 0 -1.007173 0.747269 1.451739 22 1 0 -0.028555 1.121768 1.801456 23 1 0 -1.746887 1.114431 2.192195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2058726 0.8603293 0.6627721 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3847046069 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) = -0.444564727372E-01 A.U. after 15 cycles Convg = 0.3296D-08 -V/T = 0.9991 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 -0.018268891 -0.012115456 -0.002938031 2 6 0.000847341 -0.014030775 -0.008487002 3 6 0.001124507 0.013700704 -0.008475892 4 6 -0.018564978 0.011658344 -0.003579091 5 1 -0.008215086 0.003668987 -0.000903668 6 1 -0.007871967 -0.003704577 -0.000923275 7 8 0.016604208 0.000124239 0.007659960 8 8 0.014311857 0.017043165 0.010347589 9 8 0.014396267 -0.016388494 0.010809343 10 6 -0.013631008 -0.010902648 0.010762161 11 6 0.016783279 0.006903070 0.003814448 12 6 0.016853023 -0.006925945 0.004011236 13 6 -0.014035320 0.011005281 0.010619857 14 1 0.004419107 0.004763706 -0.001075185 15 1 -0.004273875 0.002486197 -0.002624113 16 1 -0.004258448 -0.002506912 -0.002629348 17 1 0.004398871 -0.004792999 -0.001015838 18 6 -0.003483911 0.013543610 -0.020591897 19 1 -0.008532933 -0.001832348 0.006809805 20 1 0.011824713 -0.000986570 0.001135632 21 6 -0.003885885 -0.014149660 -0.020406133 22 1 0.011854062 0.001409039 0.000824121 23 1 -0.008394933 0.002030042 0.006855320 ------------------------------------------------------------------- Cartesian Forces: Max 0.020591897 RMS 0.009835010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018697446 RMS 0.002475799 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 --- -0.01417 0.00016 0.00093 0.00149 0.00210 Eigenvalues --- 0.00216 0.00302 0.00393 0.00452 0.00513 Eigenvalues --- 0.00559 0.00644 0.00663 0.00841 0.00890 Eigenvalues --- 0.00909 0.01054 0.01084 0.01305 0.01337 Eigenvalues --- 0.01384 0.01430 0.01663 0.01776 0.01961 Eigenvalues --- 0.01966 0.02201 0.02656 0.02936 0.02968 Eigenvalues --- 0.03106 0.03501 0.03774 0.04021 0.05127 Eigenvalues --- 0.05278 0.05648 0.06016 0.07287 0.10129 Eigenvalues --- 0.12715 0.13348 0.13620 0.19633 0.22328 Eigenvalues --- 0.23162 0.26239 0.26457 0.26840 0.27176 Eigenvalues --- 0.28482 0.29255 0.30614 0.33517 0.36654 Eigenvalues --- 0.37392 0.37851 0.38881 0.39367 0.43906 Eigenvalues --- 0.60366 0.99836 1.00881 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R4 1 0.31549 0.31359 0.21964 0.21696 0.18402 R17 R11 R20 R25 R22 1 0.18089 0.17853 0.17712 0.15661 0.15250 RFO step: Lambda0=2.444708411D-03 Lambda=-1.05021793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.00860010 RMS(Int)= 0.00014011 Iteration 2 RMS(Cart)= 0.00009471 RMS(Int)= 0.00008507 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80271 0.00727 0.00000 0.00493 0.00487 2.80758 R2 2.65235 0.00323 0.00000 0.00526 0.00542 2.65777 R3 2.28580 0.01868 0.00000 0.01047 0.01053 2.29633 R4 5.45349 0.00399 0.00000 -0.05209 -0.05201 5.40148 R5 4.73847 -0.00440 0.00000 -0.04492 -0.04496 4.69351 R6 2.64945 -0.00377 0.00000 0.00806 0.00800 2.65745 R7 2.05094 0.00371 0.00000 0.00746 0.00734 2.05828 R8 4.25085 0.00082 0.00000 -0.07580 -0.07578 4.17507 R9 5.17568 -0.00351 0.00000 -0.08517 -0.08510 5.09058 R10 4.99226 0.00117 0.00000 -0.06873 -0.06859 4.92366 R11 5.49793 -0.00219 0.00000 -0.06299 -0.06310 5.43482 R12 2.80445 0.00712 0.00000 0.00455 0.00450 2.80896 R13 2.05101 0.00364 0.00000 0.00756 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-0.01544 -2.35733 D160 -0.31345 0.00097 0.00000 -0.01277 -0.01271 -0.32615 D161 -2.95882 -0.00314 0.00000 -0.01146 -0.01147 -2.97029 D162 -0.93037 -0.00025 0.00000 -0.00873 -0.00874 -0.93911 D163 1.08359 0.00106 0.00000 0.00776 0.00772 1.09131 D164 -1.81949 -0.00043 0.00000 -0.01459 -0.01457 -1.83406 D165 2.97159 -0.00015 0.00000 -0.00361 -0.00370 2.96789 D166 0.06851 -0.00163 0.00000 -0.02596 -0.02598 0.04253 D167 -0.62847 0.00066 0.00000 0.00334 0.00328 -0.62519 D168 2.75163 -0.00082 0.00000 -0.01901 -0.01900 2.73263 D169 -1.57692 -0.00101 0.00000 -0.00049 -0.00049 -1.57741 D170 0.61728 -0.00049 0.00000 -0.00725 -0.00730 0.60998 D171 2.61254 -0.00074 0.00000 -0.00345 -0.00345 2.60909 D172 -1.26121 0.00008 0.00000 0.00917 0.00928 -1.25193 D173 0.93299 0.00061 0.00000 0.00241 0.00246 0.93545 D174 2.92826 0.00036 0.00000 0.00621 0.00631 2.93457 D175 0.59014 0.00007 0.00000 -0.00135 -0.00131 0.58882 D176 2.78434 0.00059 0.00000 -0.00811 -0.00813 2.77621 D177 -1.50358 0.00034 0.00000 -0.00431 -0.00428 -1.50786 D178 -2.99347 0.00070 0.00000 0.00679 0.00680 -2.98667 D179 -0.79927 0.00123 0.00000 0.00003 -0.00002 -0.79929 D180 1.19600 0.00097 0.00000 0.00383 0.00383 1.19983 D181 0.00834 -0.00001 0.00000 0.00043 0.00042 0.00877 D182 -0.30893 -0.00051 0.00000 -0.00665 -0.00675 -0.31568 D183 0.86318 0.00151 0.00000 0.00154 0.00142 0.86460 D184 -2.04191 -0.00001 0.00000 -0.02075 -0.02084 -2.06275 D185 0.33470 0.00053 0.00000 0.00807 0.00818 0.34288 D186 0.01742 0.00003 0.00000 0.00100 0.00101 0.01843 D187 1.18954 0.00205 0.00000 0.00919 0.00917 1.19871 D188 -1.71556 0.00053 0.00000 -0.01310 -0.01308 -1.72864 D189 -0.85164 -0.00153 0.00000 -0.00086 -0.00073 -0.85237 D190 -1.16892 -0.00203 0.00000 -0.00794 -0.00790 -1.17682 D191 0.00320 -0.00001 0.00000 0.00026 0.00026 0.00346 D192 -2.90190 -0.00154 0.00000 -0.02204 -0.02199 -2.92389 D193 2.05238 0.00001 0.00000 0.02127 0.02136 2.07374 D194 1.73510 -0.00049 0.00000 0.01420 0.01419 1.74929 D195 2.90722 0.00153 0.00000 0.02239 0.02236 2.92957 D196 0.00212 0.00000 0.00000 0.00010 0.00010 0.00222 D197 -1.06233 -0.00102 0.00000 -0.00648 -0.00643 -1.06876 D198 -2.97235 0.00016 0.00000 0.00361 0.00370 -2.96865 D199 0.62933 -0.00067 0.00000 -0.00343 -0.00338 0.62595 D200 1.84173 0.00045 0.00000 0.01602 0.01600 1.85773 D201 -0.06829 0.00163 0.00000 0.02611 0.02613 -0.04216 D202 -2.74980 0.00080 0.00000 0.01907 0.01906 -2.73075 D203 -2.63662 0.00072 0.00000 0.00181 0.00180 -2.63482 D204 -0.64491 0.00055 0.00000 0.00637 0.00642 -0.63850 D205 1.55222 0.00101 0.00000 -0.00100 -0.00101 1.55121 D206 -2.92141 -0.00030 0.00000 -0.00579 -0.00587 -2.92728 D207 -0.92970 -0.00048 0.00000 -0.00123 -0.00126 -0.93096 D208 1.26743 -0.00002 0.00000 -0.00860 -0.00868 1.25875 D209 1.48855 -0.00035 0.00000 0.00354 0.00352 1.49207 D210 -2.80292 -0.00052 0.00000 0.00810 0.00813 -2.79479 D211 -0.60579 -0.00007 0.00000 0.00074 0.00071 -0.60509 D212 -1.20922 -0.00101 0.00000 -0.00475 -0.00475 -1.21398 D213 0.78249 -0.00118 0.00000 -0.00019 -0.00014 0.78235 D214 2.97962 -0.00072 0.00000 -0.00755 -0.00756 2.97205 D215 0.06389 -0.00006 0.00000 -0.00227 -0.00227 0.06161 D216 0.60913 0.00060 0.00000 -0.00063 -0.00067 0.60845 D217 -0.28792 -0.00201 0.00000 0.00077 0.00090 -0.28702 D218 0.79019 0.00063 0.00000 -0.00896 -0.00898 0.78121 D219 1.33543 0.00128 0.00000 -0.00732 -0.00738 1.32805 D220 0.43838 -0.00132 0.00000 -0.00592 -0.00581 0.43257 D221 2.79441 0.00032 0.00000 -0.00404 -0.00403 2.79038 D222 -2.94354 0.00098 0.00000 -0.00240 -0.00242 -2.94596 D223 2.44260 -0.00163 0.00000 -0.00099 -0.00086 2.44175 D224 -1.42151 -0.00081 0.00000 -0.00751 -0.00748 -1.42899 D225 -0.87627 -0.00016 0.00000 -0.00587 -0.00587 -0.88215 D226 -1.77332 -0.00276 0.00000 -0.00446 -0.00430 -1.77763 D227 0.00869 0.00000 0.00000 0.00057 0.00057 0.00926 D228 0.78701 0.00048 0.00000 -0.00945 -0.00946 0.77754 D229 -1.40354 -0.00043 0.00000 -0.00525 -0.00521 -1.40876 D230 2.85431 0.00043 0.00000 -0.00394 -0.00397 2.85034 D231 -0.76765 -0.00048 0.00000 0.01048 0.01051 -0.75714 D232 0.01066 0.00000 0.00000 0.00047 0.00047 0.01114 D233 -2.17988 -0.00091 0.00000 0.00466 0.00472 -2.17516 D234 2.07797 -0.00005 0.00000 0.00597 0.00597 2.08394 D235 -2.83519 -0.00041 0.00000 0.00497 0.00500 -2.83018 D236 -2.05688 0.00006 0.00000 -0.00504 -0.00503 -2.06191 D237 2.03576 -0.00085 0.00000 -0.00085 -0.00078 2.03498 D238 0.01043 0.00001 0.00000 0.00046 0.00047 0.01089 D239 1.42083 0.00044 0.00000 0.00649 0.00646 1.42729 D240 2.19914 0.00092 0.00000 -0.00352 -0.00357 2.19557 D241 0.00859 0.00001 0.00000 0.00068 0.00068 0.00927 D242 -2.01674 0.00087 0.00000 0.00199 0.00192 -2.01481 D243 -0.03497 0.00008 0.00000 0.00321 0.00321 -0.03176 D244 -0.59055 -0.00055 0.00000 0.00115 0.00119 -0.58936 D245 0.33046 0.00215 0.00000 0.00079 0.00067 0.33113 D246 -0.75228 -0.00065 0.00000 0.01016 0.01019 -0.74209 D247 -1.30786 -0.00128 0.00000 0.00811 0.00817 -1.29969 D248 -0.38685 0.00142 0.00000 0.00774 0.00765 -0.37920 D249 1.45934 0.00080 0.00000 0.00905 0.00903 1.46837 D250 0.90376 0.00017 0.00000 0.00700 0.00701 0.91077 D251 1.82477 0.00286 0.00000 0.00663 0.00649 1.83126 D252 -2.75926 -0.00031 0.00000 0.00595 0.00595 -2.75331 D253 2.96834 -0.00094 0.00000 0.00389 0.00393 2.97227 D254 -2.39383 0.00176 0.00000 0.00353 0.00341 -2.39042 Item Value Threshold Converged? Maximum Force 0.018697 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.059614 0.001800 NO RMS Displacement 0.008603 0.001200 NO Predicted change in Energy=-3.511719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450075 1.155016 -0.208246 2 6 0 0.354959 0.697209 -1.101813 3 6 0 0.366736 -0.708846 -1.080604 4 6 0 1.467051 -1.118025 -0.168808 5 1 0 0.062373 1.321861 -1.944750 6 1 0 0.089111 -1.364973 -1.904604 7 8 0 2.047991 0.033305 0.393680 8 8 0 1.892801 2.251554 0.071429 9 8 0 1.925987 -2.196653 0.151480 10 6 0 -1.385773 1.349561 0.092135 11 6 0 -2.311060 0.693398 -0.715821 12 6 0 -2.310520 -0.705824 -0.716916 13 6 0 -1.387215 -1.362024 0.093482 14 1 0 -1.247020 2.434023 -0.003759 15 1 0 -2.875627 1.244902 -1.476613 16 1 0 -2.872975 -1.256428 -1.479833 17 1 0 -1.247379 -2.446135 -0.002712 18 6 0 -1.035336 -0.771113 1.423084 19 1 0 -1.804350 -1.132218 2.150106 20 1 0 -0.064489 -1.177833 1.787575 21 6 0 -1.026172 0.758716 1.420087 22 1 0 -0.045712 1.150763 1.774516 23 1 0 -1.782961 1.131234 2.154103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485707 0.000000 3 C 2.325642 1.406264 0.000000 4 C 2.273446 2.324288 1.486436 0.000000 5 H 2.229125 1.089193 2.227814 3.328683 0.000000 6 H 3.328692 2.228843 1.089290 2.229952 2.687267 7 O 1.406433 2.354490 2.356040 1.406927 3.327358 8 O 1.215163 2.481420 3.524206 3.404855 2.877460 9 O 3.404347 3.523252 2.482512 1.215173 4.499687 10 C 2.858341 2.209349 2.946802 3.780962 2.499359 11 C 3.823200 2.693819 3.044658 4.225469 2.745618 12 C 4.226529 3.036680 2.701846 3.839319 3.354058 13 C 3.804831 2.950312 2.209403 2.876658 3.668642 14 H 2.991989 2.605491 3.693430 4.473305 2.592076 15 H 4.508717 3.298049 3.806162 5.113963 2.976057 16 H 5.110847 3.791986 3.309827 4.535831 3.934462 17 H 4.504086 3.695419 2.604878 3.026482 4.436751 18 C 3.542383 3.234810 2.870215 2.986035 4.114342 19 H 4.624343 4.310962 3.915398 4.009941 5.125915 20 H 3.423359 3.469910 2.938087 2.485282 4.493864 21 C 2.990038 2.875985 3.216736 3.501844 3.581088 22 H 2.483696 2.939306 3.432196 3.348486 3.724768 23 H 4.004221 3.919193 4.297723 4.584502 4.499133 6 7 8 9 10 6 H 0.000000 7 O 3.327837 0.000000 8 O 4.498585 2.246900 0.000000 9 O 2.879807 2.246388 4.449051 0.000000 10 C 3.678443 3.689742 3.400452 4.852516 0.000000 11 C 3.378004 4.546212 4.551929 5.201651 1.392658 12 C 2.757409 4.558109 5.199566 4.574350 2.394646 13 C 2.484329 3.719906 4.880260 3.417203 2.711586 14 H 4.453181 4.096157 3.146018 5.615624 1.097499 15 H 3.972944 5.404440 5.113481 6.127845 2.166007 16 H 2.994356 5.421197 6.117596 5.155119 3.387334 17 H 2.563651 4.142972 5.651063 3.186890 3.799403 18 C 3.562380 3.348682 4.420122 3.524000 2.528140 19 H 4.481076 4.391356 5.425840 4.363822 3.251105 20 H 3.700107 2.805775 4.305443 2.770703 3.317835 21 C 4.099693 3.321177 3.545117 4.365641 1.497287 22 H 4.459039 2.745727 2.805367 4.210349 2.160022 23 H 5.119453 4.356688 4.370798 5.370440 2.111194 11 12 13 14 15 11 C 0.000000 12 C 1.399222 0.000000 13 C 2.394414 1.392780 0.000000 14 H 2.160783 3.390909 3.799879 0.000000 15 H 1.096220 2.168367 3.387718 2.497131 0.000000 16 H 2.168244 1.096158 2.166554 4.294409 2.501333 17 H 3.390665 2.160796 1.097317 4.880158 4.295035 18 C 2.889148 2.491979 1.496941 3.514767 3.982365 19 H 3.435573 2.942420 2.111046 4.203311 4.466702 20 H 3.849100 3.397046 2.157192 4.201519 4.942374 21 C 2.493452 2.891576 2.527404 2.209698 3.470984 22 H 3.397464 3.844933 3.307507 2.500432 4.311278 23 H 2.950772 3.449037 3.258697 2.576987 3.793276 16 17 18 19 20 16 H 0.000000 17 H 2.497970 0.000000 18 C 3.469780 2.209877 0.000000 19 H 3.786007 2.582871 1.118186 0.000000 20 H 4.309260 2.492578 1.113920 1.777815 0.000000 21 C 3.985100 3.513455 1.529860 2.171203 2.193196 22 H 4.937487 4.188105 2.190084 2.906179 2.328709 23 H 4.482695 4.211445 2.170774 2.263557 2.901600 21 22 23 21 C 0.000000 22 H 1.113833 0.000000 23 H 1.118158 1.778343 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461841 1.130706 -0.211946 2 6 0 0.344856 0.708175 -1.095767 3 6 0 0.334681 -0.698034 -1.102920 4 6 0 1.443417 -1.142657 -0.218326 5 1 0 0.048200 1.354267 -1.920934 6 1 0 0.032984 -1.332920 -1.935057 7 8 0 2.051843 -0.012132 0.357153 8 8 0 1.926505 2.214341 0.082068 9 8 0 1.890464 -2.234554 0.072457 10 6 0 -1.365163 1.363111 0.140405 11 6 0 -2.314082 0.737916 -0.664691 12 6 0 -2.335754 -0.660836 -0.693813 13 6 0 -1.409590 -1.347595 0.087480 14 1 0 -1.210845 2.447010 0.063902 15 1 0 -2.882437 1.313438 -1.404586 16 1 0 -2.919514 -1.187051 -1.457937 17 1 0 -1.288590 -2.431571 -0.032765 18 6 0 -1.026264 -0.789314 1.422477 19 1 0 -1.788680 -1.153114 2.155083 20 1 0 -0.056048 -1.218365 1.762204 21 6 0 -0.992888 0.739935 1.449960 22 1 0 -0.000559 1.109445 1.795460 23 1 0 -1.731329 1.109186 2.204039 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2147676 0.8651833 0.6663061 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 469.1147849480 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) = -0.479876124730E-01 A.U. after 14 cycles Convg = 0.8103D-08 -V/T = 0.9990 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 -0.009385633 -0.004706574 -0.000208066 2 6 0.000280609 -0.006024162 -0.004035604 3 6 0.000472706 0.005842273 -0.004025440 4 6 -0.009533595 0.004502882 -0.000486986 5 1 -0.005486867 0.001775934 0.000112431 6 1 -0.005178163 -0.001717666 0.000035068 7 8 0.008025102 -0.000099877 0.002084445 8 8 0.006927930 0.008094041 0.005471345 9 8 0.006944384 -0.007737569 0.005655458 10 6 -0.006030671 -0.004356294 0.005715507 11 6 0.008809172 0.002119138 -0.000235136 12 6 0.008896045 -0.002191154 -0.000074204 13 6 -0.006330597 0.004516203 0.005624092 14 1 0.002843648 0.002418065 -0.000774576 15 1 -0.002470399 0.001163146 -0.000935678 16 1 -0.002463011 -0.001190681 -0.000927955 17 1 0.002818379 -0.002486590 -0.000741571 18 6 -0.001709634 0.005366269 -0.009564898 19 1 -0.004242718 -0.000802205 0.003422781 20 1 0.006453902 -0.000037146 0.000080759 21 6 -0.001881300 -0.005789382 -0.009455891 22 1 0.006397056 0.000413530 -0.000180456 23 1 -0.004156346 0.000927821 0.003444573 ------------------------------------------------------------------- Cartesian Forces: Max 0.009564898 RMS 0.004701437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009113218 RMS 0.001193829 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 --- -0.01724 0.00015 0.00093 0.00150 0.00210 Eigenvalues --- 0.00215 0.00302 0.00393 0.00453 0.00512 Eigenvalues --- 0.00604 0.00644 0.00665 0.00841 0.00890 Eigenvalues --- 0.00910 0.01054 0.01084 0.01330 0.01337 Eigenvalues --- 0.01429 0.01468 0.01662 0.01794 0.01961 Eigenvalues --- 0.01968 0.02200 0.02656 0.02938 0.02968 Eigenvalues --- 0.03104 0.03500 0.03773 0.04020 0.05127 Eigenvalues --- 0.05275 0.05645 0.06018 0.07285 0.10136 Eigenvalues --- 0.12713 0.13346 0.13668 0.19624 0.22315 Eigenvalues --- 0.23157 0.26232 0.26456 0.26822 0.27170 Eigenvalues --- 0.28479 0.29249 0.30654 0.33510 0.36669 Eigenvalues --- 0.37391 0.37845 0.38880 0.39344 0.43893 Eigenvalues --- 0.60354 0.99816 1.00821 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R4 1 0.31714 0.31461 0.22160 0.21827 0.18747 R20 R17 R11 R25 R22 1 0.18169 0.17762 0.17626 0.16117 0.15948 RFO step: Lambda0=3.103448492D-04 Lambda=-3.99394982D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.780 Iteration 1 RMS(Cart)= 0.00957868 RMS(Int)= 0.00013347 Iteration 2 RMS(Cart)= 0.00009888 RMS(Int)= 0.00007227 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80758 0.00376 0.00000 0.00384 0.00368 2.81126 R2 2.65777 0.00196 0.00000 0.00430 0.00447 2.66224 R3 2.29633 0.00911 0.00000 0.00727 0.00721 2.30354 R4 5.40148 0.00173 0.00000 -0.03919 -0.03911 5.36237 R5 4.69351 -0.00241 0.00000 -0.05532 -0.05536 4.63814 R6 2.65745 -0.00092 0.00000 0.00442 0.00434 2.66180 R7 2.05828 0.00204 0.00000 0.00491 0.00490 2.06318 R8 4.17507 0.00011 0.00000 -0.04372 -0.04368 4.13139 R9 5.09058 -0.00183 0.00000 -0.07728 -0.07723 5.01335 R10 4.92366 0.00037 0.00000 -0.04854 -0.04847 4.87520 R11 5.43482 -0.00107 0.00000 -0.04044 -0.04045 5.39437 R12 2.80896 0.00368 0.00000 0.00317 0.00300 2.81196 R13 2.05846 0.00195 0.00000 0.00497 0.00494 2.06340 R14 5.10575 -0.00184 0.00000 -0.07738 -0.07733 5.02842 R15 4.17517 0.00013 0.00000 -0.04178 -0.04175 4.13342 R16 4.92251 0.00039 0.00000 -0.04648 -0.04643 4.87608 R17 5.42392 -0.00103 0.00000 -0.03720 -0.03723 5.38669 R18 2.65871 0.00190 0.00000 0.00414 0.00426 2.66296 R19 2.29634 0.00908 0.00000 0.00747 0.00740 2.30374 R20 5.43610 0.00172 0.00000 -0.04259 -0.04250 5.39359 R21 4.69650 -0.00237 0.00000 -0.05285 -0.05284 4.64366 R22 4.72310 0.00037 0.00000 -0.07503 -0.07499 4.64811 R23 5.18847 -0.00191 0.00000 -0.12373 -0.12376 5.06471 R24 5.21075 -0.00187 0.00000 -0.11875 -0.11883 5.09192 R25 4.69470 0.00041 0.00000 -0.06551 -0.06543 4.62927 R26 5.30215 -0.00046 0.00000 -0.01947 -0.01956 5.28259 R27 5.18867 -0.00048 0.00000 -0.00965 -0.00977 5.17890 R28 5.30137 0.00142 0.00000 -0.06680 -0.06671 5.23467 R29 5.23587 0.00135 0.00000 -0.05792 -0.05783 5.17804 R30 2.63174 -0.00203 0.00000 0.00126 0.00116 2.63290 R31 2.07397 0.00199 0.00000 0.00654 0.00650 2.08047 R32 2.82946 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0.00101 0.00000 -0.00561 -0.00579 -0.67145 D143 -1.80788 -0.00130 0.00000 -0.01956 -0.01950 -1.82738 D144 -2.56804 -0.00111 0.00000 -0.00873 -0.00877 -2.57681 D145 -0.38992 -0.00150 0.00000 -0.01577 -0.01577 -0.40569 D146 1.65416 -0.00107 0.00000 -0.01448 -0.01452 1.63964 D147 -3.11151 0.00060 0.00000 -0.00705 -0.00700 -3.11852 D148 2.41152 0.00079 0.00000 0.00377 0.00372 2.41524 D149 -1.69355 0.00040 0.00000 -0.00326 -0.00327 -1.69683 D150 0.35053 0.00083 0.00000 -0.00198 -0.00203 0.34850 D151 -0.11819 0.00026 0.00000 0.01286 0.01278 -0.10541 D152 -0.49046 0.00073 0.00000 0.00766 0.00769 -0.48277 D153 -1.93542 -0.00003 0.00000 -0.00151 -0.00142 -1.93684 D154 -1.04860 0.00003 0.00000 0.00194 0.00182 -1.04677 D155 2.35497 0.00126 0.00000 0.02018 0.02012 2.37510 D156 0.27228 -0.00022 0.00000 0.01704 0.01690 0.28918 D157 3.00910 0.00161 0.00000 0.00986 0.00995 3.01904 D158 0.92640 0.00013 0.00000 0.00671 0.00672 0.93312 D159 -2.35733 -0.00119 0.00000 -0.01922 -0.01926 -2.37659 D160 -0.32615 0.00035 0.00000 -0.00883 -0.00878 -0.33493 D161 -2.97029 -0.00165 0.00000 -0.01500 -0.01508 -2.98538 D162 -0.93911 -0.00011 0.00000 -0.00461 -0.00460 -0.94372 D163 1.09131 0.00061 0.00000 0.01157 0.01148 1.10278 D164 -1.83406 -0.00030 0.00000 -0.01603 -0.01607 -1.85013 D165 2.96789 -0.00016 0.00000 -0.00969 -0.00987 2.95802 D166 0.04253 -0.00106 0.00000 -0.03729 -0.03742 0.00510 D167 -0.62519 0.00053 0.00000 0.01646 0.01644 -0.60875 D168 2.73263 -0.00037 0.00000 -0.01114 -0.01111 2.72152 D169 -1.57741 -0.00049 0.00000 0.00028 0.00029 -1.57712 D170 0.60998 -0.00031 0.00000 -0.00934 -0.00933 0.60064 D171 2.60909 -0.00039 0.00000 -0.00256 -0.00257 2.60653 D172 -1.25193 0.00014 0.00000 0.00802 0.00811 -1.24382 D173 0.93545 0.00032 0.00000 -0.00160 -0.00152 0.93394 D174 2.93457 0.00024 0.00000 0.00518 0.00525 2.93982 D175 0.58882 -0.00018 0.00000 -0.01411 -0.01410 0.57472 D176 2.77621 0.00000 0.00000 -0.02372 -0.02373 2.75248 D177 -1.50786 -0.00008 0.00000 -0.01695 -0.01696 -1.52482 D178 -2.98667 0.00043 0.00000 0.01309 0.01306 -2.97361 D179 -0.79929 0.00061 0.00000 0.00347 0.00344 -0.79585 D180 1.19983 0.00053 0.00000 0.01024 0.01021 1.21004 D181 0.00877 -0.00001 0.00000 -0.00093 -0.00093 0.00784 D182 -0.31568 -0.00031 0.00000 -0.00815 -0.00820 -0.32388 D183 0.86460 0.00076 0.00000 0.01103 0.01093 0.87553 D184 -2.06275 -0.00018 0.00000 -0.01680 -0.01683 -2.07958 D185 0.34288 0.00032 0.00000 0.00558 0.00559 0.34847 D186 0.01843 0.00002 0.00000 -0.00164 -0.00167 0.01676 D187 1.19871 0.00109 0.00000 0.01754 0.01745 1.21617 D188 -1.72864 0.00015 0.00000 -0.01029 -0.01031 -1.73895 D189 -0.85237 -0.00076 0.00000 -0.01204 -0.01194 -0.86432 D190 -1.17682 -0.00107 0.00000 -0.01926 -0.01921 -1.19603 D191 0.00346 0.00000 0.00000 -0.00008 -0.00008 0.00338 D192 -2.92389 -0.00094 0.00000 -0.02791 -0.02784 -2.95173 D193 2.07374 0.00017 0.00000 0.01559 0.01561 2.08935 D194 1.74929 -0.00014 0.00000 0.00837 0.00835 1.75764 D195 2.92957 0.00093 0.00000 0.02754 0.02748 2.95705 D196 0.00222 0.00000 0.00000 -0.00029 -0.00028 0.00194 D197 -1.06876 -0.00060 0.00000 -0.01403 -0.01394 -1.08270 D198 -2.96865 0.00016 0.00000 0.00963 0.00981 -2.95884 D199 0.62595 -0.00054 0.00000 -0.01658 -0.01656 0.60939 D200 1.85773 0.00030 0.00000 0.01382 0.01386 1.87159 D201 -0.04216 0.00106 0.00000 0.03748 0.03761 -0.00455 D202 -2.73075 0.00036 0.00000 0.01128 0.01124 -2.71950 D203 -2.63482 0.00038 0.00000 0.00367 0.00368 -2.63115 D204 -0.63850 0.00035 0.00000 0.01215 0.01215 -0.62634 D205 1.55121 0.00049 0.00000 0.00137 0.00137 1.55258 D206 -2.92728 -0.00021 0.00000 -0.00691 -0.00700 -2.93428 D207 -0.93096 -0.00025 0.00000 0.00158 0.00148 -0.92948 D208 1.25875 -0.00011 0.00000 -0.00921 -0.00930 1.24945 D209 1.49207 0.00007 0.00000 0.01722 0.01723 1.50930 D210 -2.79479 0.00004 0.00000 0.02570 0.02570 -2.76909 D211 -0.60509 0.00018 0.00000 0.01492 0.01492 -0.59016 D212 -1.21398 -0.00056 0.00000 -0.00998 -0.00994 -1.22392 D213 0.78235 -0.00059 0.00000 -0.00149 -0.00147 0.78088 D214 2.97205 -0.00045 0.00000 -0.01227 -0.01225 2.95981 D215 0.06161 -0.00004 0.00000 -0.00617 -0.00619 0.05542 D216 0.60845 0.00035 0.00000 -0.00260 -0.00264 0.60581 D217 -0.28702 -0.00099 0.00000 -0.01119 -0.01124 -0.29827 D218 0.78121 0.00022 0.00000 -0.01197 -0.01200 0.76921 D219 1.32805 0.00062 0.00000 -0.00839 -0.00845 1.31960 D220 0.43257 -0.00073 0.00000 -0.01699 -0.01705 0.41552 D221 2.79038 0.00016 0.00000 -0.00413 -0.00413 2.78625 D222 -2.94596 0.00055 0.00000 -0.00055 -0.00059 -2.94655 D223 2.44175 -0.00079 0.00000 -0.00915 -0.00919 2.43256 D224 -1.42899 -0.00042 0.00000 -0.00827 -0.00830 -1.43729 D225 -0.88215 -0.00003 0.00000 -0.00470 -0.00475 -0.88690 D226 -1.77763 -0.00137 0.00000 -0.01329 -0.01335 -1.79098 D227 0.00926 0.00000 0.00000 -0.00064 -0.00064 0.00863 D228 0.77754 0.00013 0.00000 -0.00616 -0.00615 0.77139 D229 -1.40876 -0.00020 0.00000 0.00166 0.00167 -1.40708 D230 2.85034 0.00020 0.00000 0.00061 0.00062 2.85096 D231 -0.75714 -0.00013 0.00000 0.00503 0.00502 -0.75212 D232 0.01114 0.00000 0.00000 -0.00049 -0.00050 0.01064 D233 -2.17516 -0.00034 0.00000 0.00734 0.00733 -2.16783 D234 2.08394 0.00007 0.00000 0.00628 0.00627 2.09021 D235 -2.83018 -0.00019 0.00000 -0.00144 -0.00146 -2.83164 D236 -2.06191 -0.00006 0.00000 -0.00697 -0.00697 -2.06888 D237 2.03498 -0.00040 0.00000 0.00086 0.00085 2.03583 D238 0.01089 0.00000 0.00000 -0.00020 -0.00020 0.01069 D239 1.42729 0.00021 0.00000 -0.00179 -0.00182 1.42548 D240 2.19557 0.00034 0.00000 -0.00731 -0.00733 2.18824 D241 0.00927 0.00001 0.00000 0.00052 0.00049 0.00977 D242 -2.01481 0.00041 0.00000 -0.00054 -0.00056 -2.01538 D243 -0.03176 0.00005 0.00000 0.00265 0.00265 -0.02911 D244 -0.58936 -0.00035 0.00000 -0.00063 -0.00062 -0.58998 D245 0.33113 0.00106 0.00000 0.00658 0.00658 0.33771 D246 -0.74209 -0.00024 0.00000 0.00738 0.00739 -0.73469 D247 -1.29969 -0.00065 0.00000 0.00410 0.00413 -1.29556 D248 -0.37920 0.00076 0.00000 0.01131 0.01132 -0.36788 D249 1.46837 0.00041 0.00000 0.00394 0.00395 1.47232 D250 0.91077 0.00001 0.00000 0.00065 0.00069 0.91145 D251 1.83126 0.00142 0.00000 0.00787 0.00788 1.83914 D252 -2.75331 -0.00014 0.00000 0.00093 0.00093 -2.75238 D253 2.97227 -0.00055 0.00000 -0.00235 -0.00234 2.96993 D254 -2.39042 0.00086 0.00000 0.00486 0.00486 -2.38557 Item Value Threshold Converged? Maximum Force 0.009113 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.080310 0.001800 NO RMS Displacement 0.009573 0.001200 NO Predicted change in Energy=-1.987355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435317 1.154946 -0.203216 2 6 0 0.336189 0.698734 -1.095913 3 6 0 0.348137 -0.709645 -1.076606 4 6 0 1.451422 -1.120629 -0.166621 5 1 0 0.019875 1.327644 -1.930429 6 1 0 0.048601 -1.367156 -1.895269 7 8 0 2.053685 0.030777 0.378661 8 8 0 1.889559 2.244747 0.099948 9 8 0 1.920168 -2.193251 0.173878 10 6 0 -1.380278 1.349032 0.091726 11 6 0 -2.291708 0.692058 -0.732221 12 6 0 -2.290440 -0.705874 -0.732484 13 6 0 -1.380571 -1.361425 0.094324 14 1 0 -1.228026 2.435226 -0.003474 15 1 0 -2.864957 1.246134 -1.488278 16 1 0 -2.861245 -1.260536 -1.489898 17 1 0 -1.226621 -2.447354 -0.000267 18 6 0 -1.031630 -0.767282 1.417056 19 1 0 -1.801083 -1.128206 2.153571 20 1 0 -0.048787 -1.166246 1.779070 21 6 0 -1.023598 0.756468 1.413322 22 1 0 -0.032213 1.144440 1.764096 23 1 0 -1.781300 1.128868 2.156222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487656 0.000000 3 C 2.328405 1.408562 0.000000 4 C 2.275926 2.327534 1.488026 0.000000 5 H 2.239769 1.091786 2.233229 3.339818 0.000000 6 H 3.338716 2.233737 1.091903 2.239845 2.695182 7 O 1.408799 2.360154 2.361127 1.409180 3.339182 8 O 1.218980 2.496637 3.533934 3.404230 2.908475 9 O 3.404071 3.533403 2.497214 1.219089 4.520610 10 C 2.837646 2.186237 2.930967 3.766231 2.459674 11 C 3.792733 2.652953 3.008680 4.197233 2.680128 12 C 4.198099 3.000697 2.660924 3.807066 3.302699 13 C 3.788123 2.933971 2.187310 2.854166 3.645814 14 H 2.961825 2.579844 3.677786 4.455353 2.548950 15 H 4.489104 3.271228 3.783982 5.097007 2.919657 16 H 5.094168 3.770616 3.282442 4.513285 3.897896 17 H 4.483711 3.679767 2.580310 2.993290 4.419263 18 C 3.522224 3.214832 2.850514 2.966216 4.086567 19 H 4.608851 4.297067 3.902356 3.995265 5.101582 20 H 3.394105 3.448461 2.919061 2.457320 4.470412 21 C 2.969552 2.854578 3.198575 3.485031 3.549049 22 H 2.454398 2.917880 3.413486 3.325565 3.699431 23 H 3.989267 3.904505 4.285535 4.572344 4.470398 6 7 8 9 10 6 H 0.000000 7 O 3.338463 0.000000 8 O 4.518391 2.237472 0.000000 9 O 2.909736 2.237423 4.438719 0.000000 10 C 3.656162 3.689476 3.390311 4.842258 0.000000 11 C 3.327175 4.533629 4.537217 5.185164 1.393272 12 C 2.694527 4.544086 5.183773 4.556643 2.393816 13 C 2.449703 3.716610 4.868086 3.404870 2.710458 14 H 4.434724 4.086200 3.125110 5.600480 1.100937 15 H 3.934940 5.399592 5.111273 6.122871 2.170546 16 H 2.939881 5.414383 6.114308 5.147817 3.391849 17 H 2.526668 4.128575 5.633510 3.161831 3.800608 18 C 3.535286 3.351765 4.397776 3.505993 2.521277 19 H 4.457750 4.399180 5.405092 4.347553 3.250383 20 H 3.681116 2.795425 4.267495 2.740102 3.308568 21 C 4.075067 3.326683 3.525111 4.347737 1.491633 22 H 4.439099 2.740556 2.770067 4.181000 2.157767 23 H 5.098358 4.367223 4.353005 5.354159 2.114577 11 12 13 14 15 11 C 0.000000 12 C 1.397933 0.000000 13 C 2.393771 1.393276 0.000000 14 H 2.168208 3.395098 3.800973 0.000000 15 H 1.098744 2.170630 3.392255 2.509607 0.000000 16 H 2.170500 1.098701 2.170791 4.305289 2.506673 17 H 3.395008 2.168088 1.100859 4.882582 4.305831 18 C 2.887363 2.491766 1.491438 3.508922 3.981947 19 H 3.447009 2.957558 2.114644 4.204674 4.475755 20 H 3.845851 3.397772 2.156412 4.187920 4.942262 21 C 2.493112 2.889259 2.520448 2.206203 3.471263 22 H 3.397288 3.841375 3.299328 2.494073 4.314246 23 H 2.965539 3.459787 3.257847 2.583984 3.804004 16 17 18 19 20 16 H 0.000000 17 H 2.509888 0.000000 18 C 3.470040 2.206688 0.000000 19 H 3.796883 2.590208 1.124624 0.000000 20 H 4.313347 2.488889 1.120806 1.792273 0.000000 21 C 3.984211 3.507696 1.523775 2.168974 2.186517 22 H 4.937186 4.176191 2.184937 2.906116 2.310794 23 H 4.491071 4.212776 2.168814 2.257162 2.900240 21 22 23 21 C 0.000000 22 H 1.120896 0.000000 23 H 1.124586 1.792571 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444838 1.132392 -0.222982 2 6 0 0.316069 0.709233 -1.094726 3 6 0 0.307265 -0.699284 -1.101821 4 6 0 1.427556 -1.143460 -0.228965 5 1 0 -0.012352 1.358357 -1.908836 6 1 0 -0.023382 -1.336758 -1.924348 7 8 0 2.061123 -0.011483 0.321496 8 8 0 1.923215 2.209521 0.088244 9 8 0 1.888775 -2.229055 0.079154 10 6 0 -1.358869 1.361949 0.149532 11 6 0 -2.301263 0.734045 -0.662156 12 6 0 -2.321094 -0.663503 -0.688337 13 6 0 -1.399989 -1.347779 0.101948 14 1 0 -1.192777 2.447410 0.070484 15 1 0 -2.885588 1.310624 -1.392469 16 1 0 -2.919741 -1.195354 -1.440600 17 1 0 -1.264957 -2.433858 -0.016754 18 6 0 -1.007783 -0.783906 1.425809 19 1 0 -1.763147 -1.147419 2.175518 20 1 0 -0.021975 -1.203948 1.754371 21 6 0 -0.976862 0.739362 1.450080 22 1 0 0.029065 1.106120 1.781754 23 1 0 -1.709249 1.108672 2.219440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2181218 0.8722805 0.6709248 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 469.8117127597 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) = -0.499723274236E-01 A.U. after 14 cycles Convg = 0.7605D-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 -0.002810743 -0.000935262 0.000683882 2 6 0.000953867 -0.002204350 -0.001395368 3 6 0.000855082 0.002147243 -0.001485329 4 6 -0.002747012 0.000726676 0.000619397 5 1 -0.002382147 0.000352015 0.000502880 6 1 -0.002283854 -0.000286299 0.000471493 7 8 0.002021593 -0.000194666 -0.000636173 8 8 0.001665145 0.002317066 0.001911789 9 8 0.001592428 -0.001980098 0.001883568 10 6 -0.002399072 -0.000739252 0.001681784 11 6 0.003167166 0.000952834 -0.000571918 12 6 0.003196775 -0.001034335 -0.000518825 13 6 -0.002468251 0.000820844 0.001709186 14 1 0.001105296 0.000592571 -0.000442425 15 1 -0.000783338 0.000271809 -0.000091066 16 1 -0.000783216 -0.000288266 -0.000088579 17 1 0.001100954 -0.000582158 -0.000393203 18 6 -0.000624311 0.001122731 -0.002312445 19 1 -0.001053283 -0.000216174 0.000843972 20 1 0.002221420 0.000369447 -0.000451205 21 6 -0.000641879 -0.001276032 -0.002212290 22 1 0.002121942 -0.000176995 -0.000572859 23 1 -0.001024562 0.000240651 0.000863733 ------------------------------------------------------------------- Cartesian Forces: Max 0.003196775 RMS 0.001450508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002617582 RMS 0.000335880 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01657 0.00018 0.00093 0.00149 0.00210 Eigenvalues --- 0.00214 0.00290 0.00393 0.00455 0.00513 Eigenvalues --- 0.00636 0.00644 0.00663 0.00841 0.00890 Eigenvalues --- 0.00911 0.01054 0.01085 0.01324 0.01336 Eigenvalues --- 0.01428 0.01440 0.01661 0.01790 0.01961 Eigenvalues --- 0.01969 0.02199 0.02654 0.02934 0.02967 Eigenvalues --- 0.03104 0.03497 0.03771 0.04017 0.05124 Eigenvalues --- 0.05273 0.05642 0.06002 0.07283 0.10138 Eigenvalues --- 0.12708 0.13343 0.13659 0.19616 0.22308 Eigenvalues --- 0.23151 0.26220 0.26452 0.26814 0.27163 Eigenvalues --- 0.28475 0.29244 0.30636 0.33497 0.36661 Eigenvalues --- 0.37391 0.37844 0.38877 0.39333 0.43879 Eigenvalues --- 0.60349 0.99816 1.00813 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R4 1 0.31418 0.31197 0.21808 0.21502 0.18409 R20 R17 R11 R25 R22 1 0.17692 0.17606 0.17378 0.15185 0.14744 RFO step: Lambda0=7.285391232D-05 Lambda=-8.75356772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00902278 RMS(Int)= 0.00013348 Iteration 2 RMS(Cart)= 0.00010876 RMS(Int)= 0.00007218 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81126 0.00101 0.00000 0.00071 0.00054 2.81181 R2 2.66224 0.00047 0.00000 0.00158 0.00175 2.66399 R3 2.30354 0.00262 0.00000 0.00256 0.00243 2.30597 R4 5.36237 0.00046 0.00000 -0.03203 -0.03200 5.33038 R5 4.63814 -0.00083 0.00000 -0.06760 -0.06758 4.57056 R6 2.66180 -0.00034 0.00000 0.00240 0.00229 2.66409 R7 2.06318 0.00056 0.00000 0.00159 0.00164 2.06482 R8 4.13139 0.00014 0.00000 -0.03188 -0.03183 4.09956 R9 5.01335 -0.00058 0.00000 -0.04056 -0.04052 4.97284 R10 4.87520 0.00009 0.00000 -0.04046 -0.04040 4.83479 R11 5.39437 -0.00025 0.00000 -0.03427 -0.03424 5.36013 R12 2.81196 0.00101 0.00000 0.00011 -0.00005 2.81191 R13 2.06340 0.00050 0.00000 0.00127 0.00129 2.06469 R14 5.02842 -0.00058 0.00000 -0.04469 -0.04465 4.98377 R15 4.13342 0.00014 0.00000 -0.03151 -0.03149 4.10193 R16 4.87608 0.00009 0.00000 -0.03922 -0.03918 4.83690 R17 5.38669 -0.00024 0.00000 -0.03023 -0.03023 5.35646 R18 2.66296 0.00039 0.00000 0.00118 0.00122 2.66418 R19 2.30374 0.00240 0.00000 0.00257 0.00240 2.30614 R20 5.39359 0.00047 0.00000 -0.04107 -0.04103 5.35257 R21 4.64366 -0.00081 0.00000 -0.06311 -0.06306 4.58060 R22 4.64811 -0.00002 0.00000 -0.06173 -0.06171 4.58640 R23 5.06471 -0.00084 0.00000 -0.07815 -0.07816 4.98655 R24 5.09192 -0.00084 0.00000 -0.08246 -0.08254 5.00938 R25 4.62927 0.00000 0.00000 -0.05287 -0.05280 4.57647 R26 5.28259 -0.00024 0.00000 -0.03182 -0.03186 5.25073 R27 5.17890 -0.00019 0.00000 -0.00934 -0.00947 5.16943 R28 5.23467 0.00020 0.00000 -0.11082 -0.11079 5.12388 R29 5.17804 0.00013 0.00000 -0.09239 -0.09228 5.08576 R30 2.63290 -0.00059 0.00000 0.00211 0.00207 2.63497 R31 2.08047 0.00050 0.00000 0.00229 0.00224 2.08271 R32 2.81878 -0.00059 0.00000 -0.00330 -0.00335 2.81543 R33 2.64171 0.00058 0.00000 -0.00200 -0.00194 2.63977 R34 2.07632 0.00061 0.00000 0.00152 0.00152 2.07784 R35 2.63291 -0.00063 0.00000 0.00195 0.00189 2.63480 R36 2.07624 0.00061 0.00000 0.00155 0.00155 2.07779 R37 2.08032 0.00050 0.00000 0.00250 0.00247 2.08280 R38 2.81841 -0.00059 0.00000 -0.00322 -0.00328 2.81513 R39 2.12523 0.00134 0.00000 0.00374 0.00374 2.12897 R40 2.11802 0.00145 0.00000 0.00582 0.00587 2.12388 R41 2.87952 -0.00094 0.00000 -0.00252 -0.00255 2.87696 R42 2.11819 0.00146 0.00000 0.00599 0.00595 2.12414 R43 2.12516 0.00134 0.00000 0.00372 0.00372 2.12888 A1 1.90439 0.00020 0.00000 -0.00076 -0.00082 1.90357 A2 2.34441 0.00055 0.00000 0.00866 0.00859 2.35300 A3 1.60871 0.00011 0.00000 0.00475 0.00477 1.61349 A4 2.03433 -0.00075 0.00000 -0.00783 -0.00772 2.02661 A5 2.03440 0.00025 0.00000 0.01890 0.01881 2.05321 A6 1.85745 0.00038 0.00000 -0.01042 -0.01021 1.84724 A7 0.82808 0.00012 0.00000 0.00665 0.00667 0.83475 A8 1.86725 -0.00002 0.00000 0.00038 0.00028 1.86754 A9 2.08987 0.00008 0.00000 0.01164 0.01160 2.10146 A10 2.27886 -0.00020 0.00000 0.00290 0.00296 2.28181 A11 1.55825 -0.00022 0.00000 -0.00394 -0.00389 1.55435 A12 1.38805 -0.00003 0.00000 -0.00558 -0.00559 1.38246 A13 2.20049 0.00016 0.00000 -0.00110 -0.00118 2.19930 A14 1.87195 -0.00002 0.00000 0.00253 0.00254 1.87449 A15 1.57480 0.00009 0.00000 -0.00212 -0.00211 1.57269 A16 2.30818 0.00009 0.00000 0.00740 0.00742 2.31560 A17 1.58301 -0.00005 0.00000 0.00182 0.00181 1.58482 A18 1.32871 -0.00023 0.00000 -0.01764 -0.01754 1.31117 A19 2.12026 -0.00030 0.00000 -0.01466 -0.01465 2.10561 A20 0.85403 0.00004 0.00000 0.00933 0.00937 0.86340 A21 0.93688 -0.00014 0.00000 0.00770 0.00775 0.94462 A22 0.83029 0.00001 0.00000 0.00612 0.00613 0.83642 A23 1.86589 -0.00002 0.00000 0.00111 0.00102 1.86691 A24 2.20122 0.00014 0.00000 -0.00189 -0.00200 2.19923 A25 1.56274 0.00009 0.00000 0.00124 0.00125 1.56399 A26 1.87400 -0.00003 0.00000 0.00203 0.00202 1.87602 A27 2.31028 0.00008 0.00000 0.00682 0.00682 2.31710 A28 1.59890 -0.00006 0.00000 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2.01009 0.00009 0.00000 0.01098 0.01098 2.02106 A67 1.81964 0.00005 0.00000 0.00256 0.00256 1.82220 A68 1.60040 -0.00007 0.00000 0.00507 0.00507 1.60547 A69 2.06121 -0.00010 0.00000 0.00020 0.00015 2.06136 A70 2.09959 0.00003 0.00000 0.00151 0.00148 2.10107 A71 2.10695 0.00012 0.00000 0.00115 0.00110 2.10805 A72 0.85935 0.00026 0.00000 0.01150 0.01157 0.87092 A73 2.15798 0.00003 0.00000 -0.00284 -0.00286 2.15512 A74 1.50736 -0.00027 0.00000 -0.01155 -0.01150 1.49586 A75 1.38506 -0.00006 0.00000 -0.00178 -0.00181 1.38325 A76 1.41650 -0.00020 0.00000 -0.00487 -0.00475 1.41176 A77 2.19536 0.00014 0.00000 0.00670 0.00669 2.20205 A78 2.09956 0.00005 0.00000 0.00378 0.00366 2.10322 A79 2.08478 0.00003 0.00000 0.00287 0.00291 2.08770 A80 2.02245 0.00006 0.00000 0.00012 0.00005 2.02250 A81 2.71547 0.00007 0.00000 0.00132 0.00135 2.71682 A82 1.43568 -0.00003 0.00000 -0.00687 -0.00689 1.42879 A83 1.54588 0.00006 0.00000 0.00092 0.00091 1.54679 A84 1.86805 -0.00003 0.00000 0.00393 0.00397 1.87202 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0.00886 1.86291 A104 0.83614 0.00033 0.00000 0.00909 0.00902 0.84517 A105 1.95447 0.00012 0.00000 0.00836 0.00834 1.96281 A106 2.16891 0.00045 0.00000 0.01703 0.01710 2.18601 D1 -0.04093 0.00025 0.00000 0.02349 0.02344 -0.01749 D2 -2.69540 -0.00016 0.00000 0.00493 0.00476 -2.69064 D3 1.80019 0.00025 0.00000 0.02244 0.02234 1.82253 D4 2.30420 0.00025 0.00000 0.02997 0.02994 2.33415 D5 1.48639 0.00020 0.00000 0.02359 0.02356 1.50995 D6 3.08855 0.00010 0.00000 0.03012 0.03019 3.11874 D7 0.43408 -0.00032 0.00000 0.01156 0.01150 0.44558 D8 -1.35352 0.00009 0.00000 0.02908 0.02908 -1.32444 D9 -0.84950 0.00010 0.00000 0.03661 0.03669 -0.81281 D10 -1.66731 0.00004 0.00000 0.03023 0.03030 -1.63701 D11 -1.54854 0.00007 0.00000 0.00050 0.00047 -1.54807 D12 2.08017 -0.00034 0.00000 -0.01806 -0.01822 2.06196 D13 0.29257 0.00007 0.00000 -0.00055 -0.00064 0.29194 D14 0.79659 0.00008 0.00000 0.00698 0.00697 0.80356 D15 -0.02122 0.00002 0.00000 0.00060 0.00058 -0.02064 D16 0.06178 -0.00042 0.00000 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0.00039 0.00041 1.54974 D90 -2.79940 0.00005 0.00000 -0.00567 -0.00564 -2.80505 D91 -0.86295 0.00010 0.00000 -0.00933 -0.00934 -0.87230 D92 2.67262 0.00029 0.00000 0.00612 0.00615 2.67877 D93 -1.67611 0.00020 0.00000 0.00006 0.00010 -1.67602 D94 0.26034 0.00024 0.00000 -0.00360 -0.00361 0.25673 D95 0.03354 -0.00025 0.00000 -0.02220 -0.02216 0.01139 D96 -3.09536 -0.00009 0.00000 -0.02906 -0.02910 -3.12446 D97 1.58499 -0.00009 0.00000 -0.01021 -0.01022 1.57477 D98 2.68612 0.00014 0.00000 -0.00478 -0.00462 2.68150 D99 -0.44278 0.00031 0.00000 -0.01164 -0.01157 -0.45435 D100 -2.04562 0.00031 0.00000 0.00721 0.00732 -2.03830 D101 -1.79345 -0.00026 0.00000 -0.02518 -0.02509 -1.81854 D102 1.36083 -0.00010 0.00000 -0.03203 -0.03204 1.32879 D103 -0.24200 -0.00009 0.00000 -0.01319 -0.01315 -0.25516 D104 -2.32372 -0.00024 0.00000 -0.02522 -0.02519 -2.34891 D105 0.83056 -0.00008 0.00000 -0.03208 -0.03214 0.79842 D106 -0.77228 -0.00007 0.00000 -0.01323 -0.01325 -0.78553 D107 -1.51096 -0.00018 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0.02266 0.02253 2.00035 D126 -2.36752 0.00004 0.00000 0.01479 0.01471 -2.35282 D127 0.83796 -0.00011 0.00000 0.00813 0.00816 0.84612 D128 2.78777 -0.00004 0.00000 0.00840 0.00834 2.79612 D129 -1.55757 -0.00016 0.00000 0.00052 0.00052 -1.55705 D130 -0.28333 -0.00024 0.00000 0.00189 0.00192 -0.28141 D131 1.66648 -0.00017 0.00000 0.00216 0.00210 1.66858 D132 -2.67886 -0.00029 0.00000 -0.00571 -0.00572 -2.68458 D133 -0.05907 0.00042 0.00000 0.03677 0.03674 -0.02232 D134 1.08283 0.00003 0.00000 0.00943 0.00936 1.09220 D135 3.07238 0.00030 0.00000 0.04237 0.04235 3.11473 D136 -2.06890 -0.00009 0.00000 0.01503 0.01497 -2.05393 D137 -0.98273 0.00036 0.00000 0.03485 0.03500 -0.94772 D138 0.15917 -0.00003 0.00000 0.00751 0.00763 0.16680 D139 2.14472 0.00009 0.00000 -0.01571 -0.01579 2.12893 D140 1.39529 0.00020 0.00000 -0.00632 -0.00644 1.38885 D141 -2.71677 0.00007 0.00000 -0.01144 -0.01159 -2.72837 D142 -0.67145 0.00021 0.00000 -0.00821 -0.00837 -0.67981 D143 -1.82738 -0.00041 0.00000 -0.02262 -0.02265 -1.85003 D144 -2.57681 -0.00030 0.00000 -0.01323 -0.01330 -2.59011 D145 -0.40569 -0.00043 0.00000 -0.01836 -0.01845 -0.42414 D146 1.63964 -0.00029 0.00000 -0.01512 -0.01523 1.62441 D147 -3.11852 0.00009 0.00000 -0.01195 -0.01189 -3.13041 D148 2.41524 0.00020 0.00000 -0.00256 -0.00255 2.41269 D149 -1.69683 0.00007 0.00000 -0.00768 -0.00770 -1.70452 D150 0.34850 0.00021 0.00000 -0.00445 -0.00447 0.34403 D151 -0.10541 0.00012 0.00000 0.01543 0.01537 -0.09004 D152 -0.48277 0.00019 0.00000 0.00742 0.00745 -0.47532 D153 -1.93684 0.00000 0.00000 -0.00128 -0.00128 -1.93812 D154 -1.04677 -0.00002 0.00000 0.00488 0.00483 -1.04194 D155 2.37510 0.00048 0.00000 0.02057 0.02047 2.39557 D156 0.28918 0.00003 0.00000 0.01829 0.01808 0.30725 D157 3.01904 0.00049 0.00000 0.00505 0.00516 3.02421 D158 0.93312 0.00004 0.00000 0.00276 0.00277 0.93589 D159 -2.37659 -0.00047 0.00000 -0.01947 -0.01958 -2.39617 D160 -0.33493 0.00004 0.00000 -0.00334 -0.00332 -0.33825 D161 -2.98538 -0.00053 0.00000 -0.01564 -0.01574 -3.00112 D162 -0.94372 -0.00002 0.00000 0.00049 0.00052 -0.94320 D163 1.10278 0.00017 0.00000 -0.00055 -0.00057 1.10222 D164 -1.85013 -0.00014 0.00000 -0.01785 -0.01785 -1.86798 D165 2.95802 -0.00014 0.00000 -0.01055 -0.01060 2.94742 D166 0.00510 -0.00046 0.00000 -0.02786 -0.02788 -0.02278 D167 -0.60875 0.00024 0.00000 0.00760 0.00762 -0.60113 D168 2.72152 -0.00008 0.00000 -0.00970 -0.00967 2.71185 D169 -1.57712 -0.00013 0.00000 0.00035 0.00041 -1.57671 D170 0.60064 -0.00011 0.00000 -0.01094 -0.01087 0.58977 D171 2.60653 -0.00011 0.00000 -0.00477 -0.00473 2.60180 D172 -1.24382 0.00008 0.00000 0.00367 0.00373 -1.24009 D173 0.93394 0.00010 0.00000 -0.00763 -0.00755 0.92639 D174 2.93982 0.00010 0.00000 -0.00145 -0.00140 2.93842 D175 0.57472 -0.00014 0.00000 -0.00602 -0.00602 0.56870 D176 2.75248 -0.00012 0.00000 -0.01731 -0.01730 2.73518 D177 -1.52482 -0.00012 0.00000 -0.01114 -0.01115 -1.53597 D178 -2.97361 0.00022 0.00000 0.01220 0.01222 -2.96139 D179 -0.79585 0.00024 0.00000 0.00091 0.00094 -0.79491 D180 1.21004 0.00024 0.00000 0.00708 0.00709 1.21712 D181 0.00784 0.00000 0.00000 -0.00207 -0.00206 0.00577 D182 -0.32388 -0.00010 0.00000 -0.00769 -0.00769 -0.33157 D183 0.87553 0.00026 0.00000 0.00119 0.00116 0.87669 D184 -2.07958 -0.00007 0.00000 -0.01605 -0.01605 -2.09563 D185 0.34847 0.00010 0.00000 0.00125 0.00122 0.34969 D186 0.01676 0.00000 0.00000 -0.00437 -0.00441 0.01235 D187 1.21617 0.00036 0.00000 0.00450 0.00444 1.22061 D188 -1.73895 0.00004 0.00000 -0.01273 -0.01277 -1.75172 D189 -0.86432 -0.00026 0.00000 -0.00361 -0.00359 -0.86790 D190 -1.19603 -0.00036 0.00000 -0.00923 -0.00921 -1.20524 D191 0.00338 0.00000 0.00000 -0.00036 -0.00036 0.00302 D192 -2.95173 -0.00032 0.00000 -0.01759 -0.01758 -2.96931 D193 2.08935 0.00006 0.00000 0.01361 0.01362 2.10297 D194 1.75764 -0.00003 0.00000 0.00799 0.00799 1.76563 D195 2.95705 0.00032 0.00000 0.01686 0.01684 2.97389 D196 0.00194 0.00000 0.00000 -0.00037 -0.00037 0.00157 D197 -1.08270 -0.00019 0.00000 -0.00559 -0.00556 -1.08826 D198 -2.95884 0.00014 0.00000 0.01022 0.01028 -2.94856 D199 0.60939 -0.00024 0.00000 -0.00775 -0.00775 0.60164 D200 1.87159 0.00013 0.00000 0.01176 0.01177 1.88336 D201 -0.00455 0.00045 0.00000 0.02757 0.02760 0.02306 D202 -2.71950 0.00008 0.00000 0.00960 0.00957 -2.70993 D203 -2.63115 0.00011 0.00000 0.00812 0.00809 -2.62305 D204 -0.62634 0.00013 0.00000 0.01608 0.01602 -0.61033 D205 1.55258 0.00013 0.00000 0.00411 0.00408 1.55666 D206 -2.93428 -0.00010 0.00000 -0.00345 -0.00354 -2.93782 D207 -0.92948 -0.00008 0.00000 0.00451 0.00438 -0.92509 D208 1.24945 -0.00008 0.00000 -0.00746 -0.00755 1.24190 D209 1.50930 0.00011 0.00000 0.01199 0.01200 1.52130 D210 -2.76909 0.00013 0.00000 0.01995 0.01992 -2.74916 D211 -0.59016 0.00013 0.00000 0.00797 0.00798 -0.58218 D212 -1.22392 -0.00024 0.00000 -0.00605 -0.00604 -1.22996 D213 0.78088 -0.00022 0.00000 0.00191 0.00188 0.78276 D214 2.95981 -0.00023 0.00000 -0.01006 -0.01006 2.94975 D215 0.05542 -0.00004 0.00000 -0.00774 -0.00776 0.04766 D216 0.60581 0.00006 0.00000 -0.00240 -0.00240 0.60341 D217 -0.29827 -0.00033 0.00000 -0.02111 -0.02132 -0.31959 D218 0.76921 0.00005 0.00000 -0.01381 -0.01383 0.75538 D219 1.31960 0.00015 0.00000 -0.00847 -0.00847 1.31113 D220 0.41552 -0.00024 0.00000 -0.02719 -0.02739 0.38813 D221 2.78625 0.00004 0.00000 -0.00717 -0.00719 2.77906 D222 -2.94655 0.00014 0.00000 -0.00183 -0.00183 -2.94837 D223 2.43256 -0.00026 0.00000 -0.02054 -0.02075 2.41182 D224 -1.43729 -0.00011 0.00000 -0.00742 -0.00748 -1.44477 D225 -0.88690 -0.00001 0.00000 -0.00208 -0.00211 -0.88901 D226 -1.79098 -0.00041 0.00000 -0.02079 -0.02103 -1.81201 D227 0.00863 0.00000 0.00000 -0.00204 -0.00204 0.00659 D228 0.77139 0.00005 0.00000 -0.00405 -0.00406 0.76733 D229 -1.40708 0.00000 0.00000 0.00607 0.00605 -1.40103 D230 2.85096 0.00008 0.00000 0.00301 0.00303 2.85399 D231 -0.75212 -0.00005 0.00000 0.00063 0.00062 -0.75150 D232 0.01064 0.00000 0.00000 -0.00139 -0.00140 0.00924 D233 -2.16783 -0.00005 0.00000 0.00874 0.00871 -2.15912 D234 2.09021 0.00002 0.00000 0.00568 0.00569 2.09590 D235 -2.83164 -0.00007 0.00000 -0.00545 -0.00548 -2.83712 D236 -2.06888 -0.00002 0.00000 -0.00746 -0.00751 -2.07638 D237 2.03583 -0.00007 0.00000 0.00266 0.00261 2.03844 D238 0.01069 0.00000 0.00000 -0.00040 -0.00041 0.01027 D239 1.42548 0.00000 0.00000 -0.00836 -0.00838 1.41709 D240 2.18824 0.00006 0.00000 -0.01038 -0.01041 2.17783 D241 0.00977 0.00000 0.00000 -0.00025 -0.00029 0.00947 D242 -2.01538 0.00008 0.00000 -0.00331 -0.00332 -2.01870 D243 -0.02911 0.00003 0.00000 0.00083 0.00080 -0.02831 D244 -0.58998 -0.00008 0.00000 -0.00349 -0.00348 -0.59346 D245 0.33771 0.00038 0.00000 0.01199 0.01212 0.34982 D246 -0.73469 -0.00007 0.00000 0.00524 0.00520 -0.72949 D247 -1.29556 -0.00018 0.00000 0.00093 0.00092 -1.29464 D248 -0.36788 0.00028 0.00000 0.01640 0.01651 -0.35136 D249 1.47232 0.00010 0.00000 -0.00135 -0.00134 1.47098 D250 0.91145 -0.00002 0.00000 -0.00567 -0.00562 0.90583 D251 1.83914 0.00044 0.00000 0.00981 0.00998 1.84911 D252 -2.75238 -0.00004 0.00000 -0.00052 -0.00056 -2.75295 D253 2.96993 -0.00016 0.00000 -0.00484 -0.00484 2.96509 D254 -2.38557 0.00030 0.00000 0.01064 0.01075 -2.37481 Item Value Threshold Converged? Maximum Force 0.002618 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.076976 0.001800 NO RMS Displacement 0.009015 0.001200 NO Predicted change in Energy=-4.519489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424006 1.153762 -0.193007 2 6 0 0.326982 0.700438 -1.090229 3 6 0 0.337518 -0.709209 -1.074510 4 6 0 1.438029 -1.125064 -0.163424 5 1 0 -0.007093 1.331188 -1.917542 6 1 0 0.018942 -1.363044 -1.889835 7 8 0 2.059489 0.025316 0.363848 8 8 0 1.868823 2.239967 0.140682 9 8 0 1.895106 -2.196565 0.200220 10 6 0 -1.375982 1.349638 0.086510 11 6 0 -2.281557 0.689797 -0.743434 12 6 0 -2.278741 -0.707105 -0.742058 13 6 0 -1.372979 -1.361336 0.091957 14 1 0 -1.214123 2.435286 -0.012718 15 1 0 -2.863192 1.243950 -1.494178 16 1 0 -2.856925 -1.265113 -1.492573 17 1 0 -1.207324 -2.446746 -0.004060 18 6 0 -1.023411 -0.764403 1.411311 19 1 0 -1.787581 -1.127258 2.155359 20 1 0 -0.030212 -1.153769 1.765040 21 6 0 -1.018295 0.758004 1.406249 22 1 0 -0.018827 1.142297 1.748101 23 1 0 -1.772157 1.131439 2.155489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487943 0.000000 3 C 2.329843 1.409774 0.000000 4 C 2.279062 2.329346 1.487997 0.000000 5 H 2.248009 1.092656 2.234430 3.346413 0.000000 6 H 3.344809 2.234327 1.092587 2.247429 2.694500 7 O 1.409723 2.360448 2.360844 1.409824 3.343771 8 O 1.220266 2.502512 3.538252 3.406097 2.929373 9 O 3.406062 3.537923 2.502647 1.220357 4.533025 10 C 2.820715 2.169392 2.919401 3.755699 2.427019 11 C 3.774842 2.631511 2.987705 4.179168 2.638768 12 C 4.180266 2.981977 2.637298 3.784691 3.270594 13 C 3.772274 2.922044 2.170648 2.832456 3.626763 14 H 2.938458 2.558463 3.663720 4.442152 2.510838 15 H 4.481211 3.261256 3.772996 5.087596 2.888624 16 H 5.085883 3.763314 3.269293 4.498097 3.878520 17 H 4.463548 3.665873 2.559577 2.961441 4.401676 18 C 3.499006 3.197971 2.834515 2.944240 4.062716 19 H 4.586085 4.283188 3.888813 3.972571 5.079628 20 H 3.357589 3.423191 2.897568 2.423949 4.442629 21 C 2.946028 2.836457 3.185139 3.470353 3.521173 22 H 2.418636 2.893258 3.394435 3.304131 3.670525 23 H 3.966282 3.889323 4.274530 4.557900 4.443526 6 7 8 9 10 6 H 0.000000 7 O 3.342225 0.000000 8 O 4.530646 2.234018 0.000000 9 O 2.929689 2.233954 4.437009 0.000000 10 C 3.634611 3.692318 3.365172 4.825817 0.000000 11 C 3.289481 4.529050 4.517780 5.163921 1.394368 12 C 2.650847 4.536487 5.163986 4.530715 2.394095 13 C 2.421764 3.711949 4.845723 3.374864 2.710981 14 H 4.412633 4.082438 3.092933 5.582714 1.102124 15 H 3.906361 5.400938 5.104585 6.111426 2.172910 16 H 2.904826 5.411343 6.106210 5.129810 3.394645 17 H 2.496855 4.113213 5.607933 3.119198 3.801208 18 C 3.513180 3.350389 4.359559 3.469232 2.519638 19 H 4.436521 4.397487 5.363434 4.304437 3.253393 20 H 3.661191 2.778567 4.214537 2.691270 3.300850 21 C 4.054488 3.331095 3.483293 4.321099 1.489860 22 H 4.417323 2.735545 2.711438 4.148142 2.155399 23 H 5.078890 4.372071 4.306392 5.324238 2.117838 11 12 13 14 15 11 C 0.000000 12 C 1.396906 0.000000 13 C 2.393855 1.394276 0.000000 14 H 2.172578 3.397053 3.801385 0.000000 15 H 1.099546 2.171148 3.394713 2.516632 0.000000 16 H 2.171159 1.099519 2.173037 4.310653 2.509071 17 H 3.396845 2.172309 1.102169 4.882045 4.310868 18 C 2.888002 2.493218 1.489705 3.507455 3.982480 19 H 3.456690 2.968635 2.117621 4.209648 4.483156 20 H 3.841840 3.397195 2.155299 4.176529 4.939366 21 C 2.494318 2.889722 2.518882 2.205696 3.471638 22 H 3.395946 3.837759 3.293132 2.490188 4.314293 23 H 2.976288 3.468811 3.260588 2.590857 3.810916 16 17 18 19 20 16 H 0.000000 17 H 2.516567 0.000000 18 C 3.470594 2.206213 0.000000 19 H 3.803934 2.596313 1.126601 0.000000 20 H 4.314481 2.487388 1.123910 1.800389 0.000000 21 C 3.984562 3.506441 1.522424 2.169604 2.181723 22 H 4.934814 4.166993 2.181312 2.906068 2.296157 23 H 4.497615 4.217357 2.169940 2.258750 2.899828 21 22 23 21 C 0.000000 22 H 1.124047 0.000000 23 H 1.126553 1.800069 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431480 1.134864 -0.234811 2 6 0 0.296439 0.708843 -1.097459 3 6 0 0.289344 -0.700903 -1.102941 4 6 0 1.417155 -1.144148 -0.239394 5 1 0 -0.059662 1.356193 -1.902460 6 1 0 -0.067418 -1.338265 -1.915491 7 8 0 2.072388 -0.009696 0.281461 8 8 0 1.902256 2.210283 0.098198 9 8 0 1.873422 -2.226627 0.091255 10 6 0 -1.353572 1.361055 0.150878 11 6 0 -2.297500 0.725166 -0.654669 12 6 0 -2.312674 -0.671523 -0.674010 13 6 0 -1.385376 -1.349518 0.116209 14 1 0 -1.181466 2.446004 0.061764 15 1 0 -2.899148 1.297828 -1.375141 16 1 0 -2.925225 -1.210855 -1.410790 17 1 0 -1.237394 -2.435306 -0.001871 18 6 0 -0.979844 -0.777103 1.430403 19 1 0 -1.720757 -1.141769 2.196756 20 1 0 0.020581 -1.184054 1.741393 21 6 0 -0.955261 0.745025 1.447620 22 1 0 0.060982 1.111689 1.757925 23 1 0 -1.676174 1.116302 2.229642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198658 0.8811069 0.6757223 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 470.5759971165 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) = -0.504069955356E-01 A.U. after 14 cycles Convg = 0.7958D-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 0.000011450 -0.000320531 0.000054170 2 6 -0.000011078 0.000342101 0.000016143 3 6 -0.000162175 -0.000294553 -0.000115470 4 6 0.000090852 0.000124686 0.000082191 5 1 -0.000006846 -0.000052109 0.000034249 6 1 -0.000091231 0.000020565 -0.000019179 7 8 -0.000070382 -0.000052253 -0.000365562 8 8 0.000138045 0.000532624 0.000310325 9 8 0.000106653 -0.000363695 0.000258957 10 6 0.000049043 -0.000094906 0.000095220 11 6 -0.000053689 -0.000171911 -0.000211965 12 6 -0.000049252 0.000194048 -0.000178793 13 6 0.000149372 -0.000017791 0.000133338 14 1 -0.000047191 0.000105295 -0.000044878 15 1 -0.000017464 -0.000006987 0.000046458 16 1 -0.000016927 0.000010369 0.000051065 17 1 -0.000019307 -0.000028257 0.000002511 18 6 -0.000227464 0.000176377 0.000197172 19 1 0.000166846 -0.000020745 -0.000095040 20 1 0.000077685 0.000182648 -0.000185735 21 6 -0.000164153 -0.000073216 0.000223564 22 1 0.000022047 -0.000150523 -0.000180500 23 1 0.000125168 -0.000041236 -0.000108240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532624 RMS 0.000160463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000452936 RMS 0.000044315 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01663 0.00017 0.00093 0.00154 0.00209 Eigenvalues --- 0.00211 0.00289 0.00393 0.00453 0.00513 Eigenvalues --- 0.00636 0.00644 0.00693 0.00840 0.00890 Eigenvalues --- 0.00914 0.01054 0.01084 0.01322 0.01336 Eigenvalues --- 0.01429 0.01449 0.01660 0.01793 0.01961 Eigenvalues --- 0.01969 0.02198 0.02652 0.02932 0.02967 Eigenvalues --- 0.03104 0.03495 0.03770 0.04014 0.05122 Eigenvalues --- 0.05272 0.05640 0.05996 0.07280 0.10129 Eigenvalues --- 0.12702 0.13339 0.13650 0.19611 0.22304 Eigenvalues --- 0.23141 0.26202 0.26447 0.26810 0.27154 Eigenvalues --- 0.28468 0.29231 0.30631 0.33486 0.36661 Eigenvalues --- 0.37391 0.37847 0.38875 0.39323 0.43865 Eigenvalues --- 0.60344 0.99819 1.00829 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R4 1 0.31379 0.31185 0.21718 0.21443 0.18339 R20 R17 R11 R25 R22 1 0.17662 0.17606 0.17395 0.15188 0.14737 RFO step: Lambda0=1.544168806D-07 Lambda=-3.20268231D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00940550 RMS(Int)= 0.00016881 Iteration 2 RMS(Cart)= 0.00008506 RMS(Int)= 0.00009706 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81181 0.00009 0.00000 0.00048 0.00055 2.81236 R2 2.66399 0.00004 0.00000 0.00081 0.00116 2.66515 R3 2.30597 0.00045 0.00000 0.00037 0.00059 2.30656 R4 5.33038 0.00003 0.00000 0.02432 0.02416 5.35454 R5 4.57056 -0.00007 0.00000 -0.01045 -0.01048 4.56008 R6 2.66409 0.00018 0.00000 0.00072 0.00067 2.66475 R7 2.06482 -0.00003 0.00000 0.00006 0.00012 2.06494 R8 4.09956 -0.00003 0.00000 -0.00137 -0.00140 4.09816 R9 4.97284 0.00002 0.00000 0.00925 0.00920 4.98204 R10 4.83479 0.00002 0.00000 0.00045 0.00049 4.83528 R11 5.36013 -0.00001 0.00000 -0.01366 -0.01384 5.34629 R12 2.81191 0.00013 0.00000 -0.00047 -0.00033 2.81158 R13 2.06469 0.00003 0.00000 -0.00035 -0.00030 2.06439 R14 4.98377 0.00001 0.00000 -0.00958 -0.00964 4.97413 R15 4.10193 -0.00004 0.00000 -0.00422 -0.00429 4.09764 R16 4.83690 -0.00001 0.00000 -0.00159 -0.00161 4.83529 R17 5.35646 -0.00001 0.00000 -0.00225 -0.00241 5.35405 R18 2.66418 0.00002 0.00000 -0.00141 -0.00126 2.66293 R19 2.30614 0.00032 0.00000 -0.00050 -0.00032 2.30582 R20 5.35257 0.00003 0.00000 -0.01446 -0.01454 5.33802 R21 4.58060 -0.00007 0.00000 -0.00882 -0.00884 4.57176 R22 4.58640 -0.00002 0.00000 -0.01692 -0.01690 4.56950 R23 4.98655 0.00000 0.00000 0.01259 0.01267 4.99921 R24 5.00938 0.00000 0.00000 -0.02141 -0.02134 4.98804 R25 4.57647 -0.00001 0.00000 0.00622 0.00625 4.58272 R26 5.25073 -0.00005 0.00000 -0.05375 -0.05383 5.19690 R27 5.16943 -0.00001 0.00000 0.06523 0.06487 5.23430 R28 5.12388 0.00011 0.00000 -0.05193 -0.05185 5.07202 R29 5.08576 0.00007 0.00000 0.02638 0.02650 5.11227 R30 2.63497 0.00010 0.00000 0.00038 0.00044 2.63541 R31 2.08271 0.00008 0.00000 -0.00015 -0.00014 2.08257 R32 2.81543 0.00000 0.00000 -0.00082 -0.00073 2.81470 R33 2.63977 -0.00009 0.00000 -0.00043 -0.00038 2.63939 R34 2.07784 -0.00003 0.00000 -0.00021 -0.00021 2.07763 R35 2.63480 0.00014 0.00000 0.00004 0.00012 2.63492 R36 2.07779 -0.00003 0.00000 -0.00009 -0.00009 2.07770 R37 2.08280 0.00003 0.00000 0.00031 0.00037 2.08317 R38 2.81513 0.00000 0.00000 -0.00014 -0.00005 2.81509 R39 2.12897 -0.00017 0.00000 -0.00087 -0.00087 2.12810 R40 2.12388 0.00000 0.00000 0.00031 0.00043 2.12431 R41 2.87696 -0.00015 0.00000 -0.00174 -0.00163 2.87533 R42 2.12414 -0.00001 0.00000 -0.00044 -0.00049 2.12365 R43 2.12888 -0.00017 0.00000 -0.00085 -0.00085 2.12803 A1 1.90357 -0.00001 0.00000 0.00026 0.00023 1.90380 A2 2.35300 -0.00001 0.00000 0.00084 0.00065 2.35365 A3 1.61349 -0.00001 0.00000 -0.00402 -0.00418 1.60930 A4 2.02661 0.00001 0.00000 -0.00109 -0.00087 2.02574 A5 2.05321 -0.00001 0.00000 0.01214 0.01198 2.06518 A6 1.84724 -0.00001 0.00000 -0.00256 -0.00265 1.84458 A7 0.83475 -0.00001 0.00000 -0.00342 -0.00343 0.83131 A8 1.86754 -0.00002 0.00000 -0.00125 -0.00121 1.86632 A9 2.10146 0.00002 0.00000 -0.00002 -0.00004 2.10143 A10 2.28181 0.00002 0.00000 0.00872 0.00858 2.29039 A11 1.55435 0.00001 0.00000 0.01755 0.01750 1.57186 A12 1.38246 -0.00001 0.00000 0.00247 0.00245 1.38491 A13 2.19930 0.00001 0.00000 -0.00035 -0.00032 2.19898 A14 1.87449 -0.00003 0.00000 0.00167 0.00158 1.87607 A15 1.57269 -0.00003 0.00000 -0.00720 -0.00721 1.56548 A16 2.31560 -0.00001 0.00000 0.00180 0.00159 2.31719 A17 1.58482 -0.00003 0.00000 0.00964 0.00963 1.59445 A18 1.31117 0.00000 0.00000 -0.01412 -0.01408 1.29709 A19 2.10561 0.00001 0.00000 -0.00819 -0.00822 2.09739 A20 0.86340 0.00003 0.00000 -0.00106 -0.00104 0.86236 A21 0.94462 0.00002 0.00000 0.00065 0.00070 0.94533 A22 0.83642 0.00002 0.00000 0.00144 0.00147 0.83789 A23 1.86691 -0.00002 0.00000 0.00103 0.00107 1.86798 A24 2.19923 0.00001 0.00000 -0.00188 -0.00187 2.19735 A25 1.56399 -0.00002 0.00000 0.00705 0.00702 1.57101 A26 1.87602 -0.00002 0.00000 -0.00132 -0.00141 1.87461 A27 2.31710 -0.00001 0.00000 -0.00115 -0.00134 2.31576 A28 1.59646 -0.00003 0.00000 -0.00991 -0.00996 1.58650 A29 2.10055 0.00002 0.00000 0.00084 0.00084 2.10138 A30 2.28727 0.00002 0.00000 -0.00134 -0.00149 2.28579 A31 1.57140 0.00000 0.00000 -0.01185 -0.01187 1.55952 A32 1.38237 -0.00001 0.00000 0.00266 0.00264 1.38502 A33 1.29726 0.00000 0.00000 0.01202 0.01208 1.30934 A34 2.09761 0.00001 0.00000 0.00767 0.00764 2.10526 A35 0.86201 0.00003 0.00000 0.00097 0.00101 0.86301 A36 0.94366 0.00002 0.00000 0.00150 0.00157 0.94522 A37 0.83690 0.00001 0.00000 0.00028 0.00032 0.83722 A38 1.90389 -0.00002 0.00000 -0.00018 -0.00017 1.90372 A39 2.35300 0.00001 0.00000 0.00047 0.00040 2.35340 A40 1.61326 -0.00002 0.00000 -0.00242 -0.00261 1.61066 A41 2.02628 0.00001 0.00000 -0.00029 -0.00022 2.02606 A42 2.06214 -0.00002 0.00000 -0.00198 -0.00205 2.06009 A43 1.84585 0.00001 0.00000 -0.00083 -0.00089 1.84496 A44 0.83138 -0.00001 0.00000 0.00243 0.00245 0.83383 A45 1.88254 0.00006 0.00000 0.00038 0.00027 1.88282 A46 1.77200 -0.00002 0.00000 -0.01670 -0.01704 1.75497 A47 1.75944 -0.00001 0.00000 0.00373 0.00349 1.76293 A48 0.85886 -0.00002 0.00000 -0.00252 -0.00273 0.85613 A49 0.87339 0.00002 0.00000 -0.00194 -0.00194 0.87146 A50 2.15656 0.00001 0.00000 -0.00076 -0.00085 2.15571 A51 1.48439 0.00001 0.00000 0.01058 0.01055 1.49494 A52 1.39173 -0.00001 0.00000 -0.00979 -0.00980 1.38193 A53 1.42054 0.00000 0.00000 -0.00654 -0.00650 1.41404 A54 2.20559 0.00000 0.00000 -0.00528 -0.00547 2.20012 A55 2.10358 -0.00002 0.00000 -0.00054 -0.00054 2.10304 A56 2.08892 0.00001 0.00000 -0.00009 -0.00006 2.08886 A57 2.02157 0.00001 0.00000 0.00053 0.00053 2.02210 A58 1.57297 0.00003 0.00000 0.00023 0.00016 1.57313 A59 2.01788 0.00000 0.00000 0.00555 0.00558 2.02346 A60 1.81498 0.00003 0.00000 0.00610 0.00598 1.82096 A61 1.60045 0.00001 0.00000 0.00669 0.00676 1.60721 A62 2.06159 -0.00001 0.00000 -0.00031 -0.00032 2.06126 A63 2.10767 0.00001 0.00000 0.00058 0.00058 2.10824 A64 2.10101 0.00001 0.00000 0.00017 0.00018 2.10120 A65 1.57347 0.00003 0.00000 0.00012 0.00007 1.57354 A66 2.02106 0.00000 0.00000 -0.00045 -0.00043 2.02063 A67 1.82220 0.00004 0.00000 -0.00593 -0.00606 1.81614 A68 1.60547 0.00000 0.00000 -0.00215 -0.00206 1.60341 A69 2.06136 -0.00001 0.00000 0.00015 0.00014 2.06150 A70 2.10107 0.00001 0.00000 0.00058 0.00059 2.10166 A71 2.10805 0.00001 0.00000 -0.00048 -0.00049 2.10756 A72 0.87092 0.00003 0.00000 0.00154 0.00158 0.87250 A73 2.15512 0.00001 0.00000 0.00134 0.00125 2.15637 A74 1.49586 0.00001 0.00000 -0.00860 -0.00859 1.48727 A75 1.38325 -0.00001 0.00000 0.00660 0.00657 1.38982 A76 1.41176 0.00000 0.00000 0.00867 0.00871 1.42046 A77 2.20205 0.00002 0.00000 0.00184 0.00166 2.20371 A78 2.10322 -0.00002 0.00000 -0.00074 -0.00074 2.10247 A79 2.08770 0.00000 0.00000 0.00151 0.00154 2.08923 A80 2.02250 0.00002 0.00000 -0.00037 -0.00037 2.02213 A81 2.71682 -0.00001 0.00000 -0.00184 -0.00186 2.71496 A82 1.42879 -0.00001 0.00000 -0.00560 -0.00572 1.42307 A83 1.54679 0.00003 0.00000 0.00536 0.00530 1.55209 A84 1.87202 0.00000 0.00000 0.00072 0.00075 1.87277 A85 1.92547 -0.00003 0.00000 0.00040 0.00027 1.92575 A86 1.98073 0.00003 0.00000 0.00061 0.00056 1.98129 A87 1.85456 0.00001 0.00000 0.00052 0.00059 1.85515 A88 1.90345 -0.00002 0.00000 0.00105 0.00109 1.90454 A89 1.92252 0.00001 0.00000 -0.00316 -0.00313 1.91939 A90 1.85540 0.00004 0.00000 0.00774 0.00764 1.86304 A91 0.84086 0.00006 0.00000 0.00249 0.00244 0.84330 A92 1.93787 0.00002 0.00000 0.02253 0.02265 1.96052 A93 2.19374 0.00009 0.00000 -0.00502 -0.00526 2.18849 A94 1.55502 0.00003 0.00000 -0.00481 -0.00490 1.55012 A95 1.42316 -0.00001 0.00000 -0.00263 -0.00273 1.42043 A96 2.71278 0.00000 0.00000 0.00469 0.00473 2.71752 A97 1.98149 0.00002 0.00000 0.00002 0.00000 1.98148 A98 1.92528 -0.00002 0.00000 -0.00229 -0.00235 1.92293 A99 1.87218 0.00001 0.00000 0.00079 0.00078 1.87296 A100 1.92182 0.00001 0.00000 -0.00042 -0.00046 1.92135 A101 1.90395 -0.00003 0.00000 0.00160 0.00166 1.90560 A102 1.85398 0.00001 0.00000 0.00042 0.00051 1.85449 A103 1.86291 0.00004 0.00000 0.00290 0.00284 1.86574 A104 0.84517 0.00008 0.00000 -0.00148 -0.00157 0.84360 A105 1.96281 0.00001 0.00000 -0.01228 -0.01215 1.95065 A106 2.18601 0.00010 0.00000 0.01593 0.01590 2.20191 D1 -0.01749 0.00003 0.00000 0.00934 0.00935 -0.00814 D2 -2.69064 0.00001 0.00000 0.01250 0.01241 -2.67823 D3 1.82253 -0.00002 0.00000 0.00265 0.00254 1.82507 D4 2.33415 0.00001 0.00000 0.01821 0.01813 2.35228 D5 1.50995 0.00000 0.00000 0.02064 0.02060 1.53055 D6 3.11874 0.00006 0.00000 0.01080 0.01094 3.12968 D7 0.44558 0.00004 0.00000 0.01396 0.01400 0.45959 D8 -1.32444 0.00001 0.00000 0.00412 0.00414 -1.32030 D9 -0.81281 0.00004 0.00000 0.01967 0.01972 -0.79309 D10 -1.63701 0.00003 0.00000 0.02210 0.02220 -1.61482 D11 -1.54807 0.00002 0.00000 -0.02250 -0.02243 -1.57050 D12 2.06196 0.00000 0.00000 -0.01934 -0.01936 2.04260 D13 0.29194 -0.00003 0.00000 -0.02918 -0.02923 0.26271 D14 0.80356 0.00000 0.00000 -0.01362 -0.01364 0.78992 D15 -0.02064 -0.00001 0.00000 -0.01119 -0.01117 -0.03181 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0.00000 -0.02790 -0.02789 0.45531 D71 0.00712 0.00000 0.00000 -0.01099 -0.01100 -0.00388 D72 -1.97956 0.00005 0.00000 0.02307 0.02312 -1.95643 D73 2.13616 0.00002 0.00000 0.02092 0.02097 2.15713 D74 -0.01080 0.00000 0.00000 0.01781 0.01777 0.00697 D75 -2.17826 -0.00002 0.00000 0.01566 0.01562 -2.16265 D76 -2.67936 0.00002 0.00000 -0.00126 -0.00129 -2.68065 D77 1.43636 -0.00001 0.00000 -0.00341 -0.00344 1.43292 D78 -1.59753 0.00002 0.00000 0.00071 0.00069 -1.59684 D79 2.51819 -0.00001 0.00000 -0.00144 -0.00146 2.51673 D80 -1.88353 0.00002 0.00000 0.02372 0.02365 -1.85988 D81 0.04487 0.00002 0.00000 0.02428 0.02420 0.06907 D82 1.97762 0.00001 0.00000 0.02247 0.02240 2.00002 D83 -0.01325 0.00001 0.00000 0.02046 0.02047 0.00722 D84 1.91515 0.00001 0.00000 0.02102 0.02103 1.93617 D85 -2.43529 0.00000 0.00000 0.01921 0.01922 -2.41607 D86 2.32144 0.00000 0.00000 0.02324 0.02321 2.34464 D87 -2.03335 0.00000 0.00000 0.02380 0.02376 -2.00959 D88 -0.10060 -0.00001 0.00000 0.02198 0.02195 -0.07865 D89 1.54974 -0.00001 0.00000 0.00461 0.00463 1.55437 D90 -2.80505 0.00000 0.00000 0.00517 0.00518 -2.79986 D91 -0.87230 -0.00001 0.00000 0.00336 0.00338 -0.86892 D92 2.67877 0.00001 0.00000 0.00217 0.00216 2.68093 D93 -1.67602 0.00001 0.00000 0.00273 0.00272 -1.67330 D94 0.25673 0.00000 0.00000 0.00092 0.00091 0.25764 D95 0.01139 -0.00002 0.00000 -0.00071 -0.00073 0.01066 D96 -3.12446 -0.00005 0.00000 -0.00124 -0.00136 -3.12582 D97 1.57477 -0.00003 0.00000 -0.02227 -0.02234 1.55243 D98 2.68150 0.00001 0.00000 -0.00128 -0.00121 2.68029 D99 -0.45435 -0.00003 0.00000 -0.00181 -0.00184 -0.45619 D100 -2.03830 0.00000 0.00000 -0.02284 -0.02283 -2.06113 D101 -1.81854 0.00002 0.00000 -0.01110 -0.01103 -1.82958 D102 1.32879 -0.00001 0.00000 -0.01163 -0.01167 1.31713 D103 -0.25516 0.00002 0.00000 -0.03266 -0.03265 -0.28781 D104 -2.34891 0.00000 0.00000 0.00537 0.00548 -2.34343 D105 0.79842 -0.00003 0.00000 0.00484 0.00485 0.80327 D106 -0.78553 0.00000 0.00000 -0.01619 -0.01613 -0.80166 D107 -1.52854 0.00001 0.00000 0.00922 0.00927 -1.51927 D108 1.61879 -0.00002 0.00000 0.00869 0.00864 1.62743 D109 0.03484 0.00001 0.00000 -0.01234 -0.01235 0.02250 D110 -0.01077 0.00000 0.00000 0.01773 0.01776 0.00698 D111 2.15810 0.00003 0.00000 0.01833 0.01834 2.17644 D112 1.95093 -0.00004 0.00000 0.02530 0.02530 1.97622 D113 -2.16339 -0.00001 0.00000 0.02589 0.02588 -2.13751 D114 2.68022 -0.00003 0.00000 -0.00054 -0.00050 2.67972 D115 -1.43410 0.00000 0.00000 0.00006 0.00008 -1.43402 D116 1.59666 -0.00002 0.00000 0.00032 0.00034 1.59700 D117 -2.51766 0.00001 0.00000 0.00091 0.00092 -2.51673 D118 2.38991 0.00002 0.00000 0.03716 0.03711 2.42701 D119 -1.94329 0.00000 0.00000 0.02414 0.02407 -1.91922 D120 -0.01327 0.00001 0.00000 0.02051 0.02047 0.00721 D121 -2.02589 0.00000 0.00000 0.04003 0.04001 -1.98588 D122 -0.07590 -0.00001 0.00000 0.02700 0.02697 -0.04892 D123 1.85412 -0.00001 0.00000 0.02338 0.02338 1.87750 D124 0.05035 0.00002 0.00000 0.04329 0.04332 0.09367 D125 2.00035 0.00000 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-0.02316 -0.02327 -3.02438 D162 -0.94320 0.00002 0.00000 0.00778 0.00765 -0.93555 D163 1.10222 0.00003 0.00000 -0.01254 -0.01253 1.08969 D164 -1.86798 0.00000 0.00000 -0.01547 -0.01542 -1.88340 D165 2.94742 0.00003 0.00000 0.00164 0.00157 2.94899 D166 -0.02278 0.00000 0.00000 -0.00129 -0.00132 -0.02410 D167 -0.60113 0.00004 0.00000 0.00146 0.00148 -0.59965 D168 2.71185 0.00001 0.00000 -0.00147 -0.00141 2.71044 D169 -1.57671 -0.00003 0.00000 0.01300 0.01305 -1.56366 D170 0.58977 -0.00001 0.00000 0.01069 0.01061 0.60038 D171 2.60180 -0.00001 0.00000 0.01044 0.01043 2.61223 D172 -1.24009 -0.00002 0.00000 -0.00557 -0.00551 -1.24560 D173 0.92639 0.00000 0.00000 -0.00788 -0.00794 0.91845 D174 2.93842 0.00000 0.00000 -0.00813 -0.00813 2.93030 D175 0.56870 -0.00002 0.00000 0.00661 0.00659 0.57529 D176 2.73518 -0.00001 0.00000 0.00429 0.00415 2.73934 D177 -1.53597 0.00000 0.00000 0.00404 0.00397 -1.53200 D178 -2.96139 -0.00003 0.00000 0.00620 0.00627 -2.95512 D179 -0.79491 -0.00001 0.00000 0.00388 0.00383 -0.79107 D180 1.21712 -0.00001 0.00000 0.00363 0.00365 1.22078 D181 0.00577 0.00000 0.00000 -0.00951 -0.00951 -0.00374 D182 -0.33157 0.00000 0.00000 -0.01550 -0.01545 -0.34701 D183 0.87669 0.00000 0.00000 -0.00768 -0.00771 0.86898 D184 -2.09563 -0.00002 0.00000 -0.00925 -0.00924 -2.10487 D185 0.34969 -0.00001 0.00000 -0.01469 -0.01473 0.33495 D186 0.01235 -0.00001 0.00000 -0.02068 -0.02067 -0.00832 D187 1.22061 0.00000 0.00000 -0.01286 -0.01294 1.20767 D188 -1.75172 -0.00003 0.00000 -0.01443 -0.01446 -1.76618 D189 -0.86790 -0.00001 0.00000 -0.00555 -0.00551 -0.87341 D190 -1.20524 -0.00001 0.00000 -0.01153 -0.01145 -1.21669 D191 0.00302 0.00000 0.00000 -0.00371 -0.00371 -0.00070 D192 -2.96931 -0.00003 0.00000 -0.00528 -0.00524 -2.97455 D193 2.10297 0.00002 0.00000 -0.00258 -0.00259 2.10038 D194 1.76563 0.00002 0.00000 -0.00857 -0.00853 1.75711 D195 2.97389 0.00003 0.00000 -0.00075 -0.00079 2.97310 D196 0.00157 0.00000 0.00000 -0.00232 -0.00232 -0.00075 D197 -1.08826 -0.00003 0.00000 -0.01287 -0.01285 -1.10111 D198 -2.94856 -0.00003 0.00000 -0.00087 -0.00080 -2.94936 D199 0.60164 -0.00003 0.00000 -0.00189 -0.00191 0.59973 D200 1.88336 0.00000 0.00000 -0.01119 -0.01121 1.87214 D201 0.02306 0.00000 0.00000 0.00082 0.00084 0.02389 D202 -2.70993 -0.00001 0.00000 -0.00020 -0.00027 -2.71020 D203 -2.62305 0.00002 0.00000 0.01714 0.01715 -2.60591 D204 -0.61033 0.00002 0.00000 0.01837 0.01841 -0.59192 D205 1.55666 0.00003 0.00000 0.01496 0.01491 1.57157 D206 -2.93782 -0.00001 0.00000 -0.00182 -0.00180 -2.93961 D207 -0.92509 -0.00001 0.00000 -0.00060 -0.00054 -0.92563 D208 1.24190 0.00000 0.00000 -0.00401 -0.00403 1.23787 D209 1.52130 0.00001 0.00000 0.01173 0.01182 1.53311 D210 -2.74916 0.00001 0.00000 0.01296 0.01308 -2.73609 D211 -0.58218 0.00002 0.00000 0.00955 0.00958 -0.57259 D212 -1.22996 0.00002 0.00000 0.01087 0.01087 -1.21910 D213 0.78276 0.00002 0.00000 0.01209 0.01213 0.79489 D214 2.94975 0.00003 0.00000 0.00868 0.00863 2.95838 D215 0.04766 0.00001 0.00000 -0.01672 -0.01679 0.03087 D216 0.60341 0.00003 0.00000 -0.01031 -0.01050 0.59291 D217 -0.31959 -0.00005 0.00000 -0.02743 -0.02716 -0.34675 D218 0.75538 0.00001 0.00000 -0.02215 -0.02223 0.73315 D219 1.31113 0.00003 0.00000 -0.01573 -0.01595 1.29518 D220 0.38813 -0.00005 0.00000 -0.03286 -0.03261 0.35552 D221 2.77906 0.00000 0.00000 -0.02081 -0.02088 2.75818 D222 -2.94837 0.00002 0.00000 -0.01440 -0.01460 -2.96297 D223 2.41182 -0.00006 0.00000 -0.03152 -0.03126 2.38056 D224 -1.44477 -0.00002 0.00000 -0.02093 -0.02089 -1.46566 D225 -0.88901 0.00000 0.00000 -0.01451 -0.01461 -0.90362 D226 -1.81201 -0.00008 0.00000 -0.03163 -0.03127 -1.84328 D227 0.00659 0.00000 0.00000 -0.01017 -0.01018 -0.00359 D228 0.76733 0.00000 0.00000 -0.00893 -0.00893 0.75840 D229 -1.40103 0.00000 0.00000 -0.00560 -0.00548 -1.40650 D230 2.85399 0.00000 0.00000 -0.00680 -0.00679 2.84720 D231 -0.75150 0.00000 0.00000 -0.01240 -0.01241 -0.76391 D232 0.00924 0.00000 0.00000 -0.01115 -0.01116 -0.00192 D233 -2.15912 0.00001 0.00000 -0.00783 -0.00770 -2.16682 D234 2.09590 0.00001 0.00000 -0.00902 -0.00902 2.08688 D235 -2.83712 0.00000 0.00000 -0.01443 -0.01448 -2.85161 D236 -2.07638 0.00000 0.00000 -0.01318 -0.01323 -2.08962 D237 2.03844 0.00000 0.00000 -0.00985 -0.00978 2.02867 D238 0.01027 0.00000 0.00000 -0.01105 -0.01109 -0.00081 D239 1.41709 -0.00001 0.00000 -0.01388 -0.01406 1.40303 D240 2.17783 0.00000 0.00000 -0.01263 -0.01281 2.16502 D241 0.00947 0.00000 0.00000 -0.00931 -0.00935 0.00012 D242 -2.01870 0.00000 0.00000 -0.01050 -0.01066 -2.02936 D243 -0.02831 -0.00002 0.00000 -0.01542 -0.01543 -0.04374 D244 -0.59346 -0.00004 0.00000 -0.01043 -0.01014 -0.60360 D245 0.34982 0.00007 0.00000 -0.01930 -0.01965 0.33017 D246 -0.72949 -0.00001 0.00000 -0.01960 -0.01963 -0.74912 D247 -1.29464 -0.00003 0.00000 -0.01461 -0.01435 -1.30899 D248 -0.35136 0.00008 0.00000 -0.02348 -0.02385 -0.37522 D249 1.47098 0.00001 0.00000 -0.02153 -0.02166 1.44932 D250 0.90583 -0.00001 0.00000 -0.01654 -0.01638 0.88945 D251 1.84911 0.00010 0.00000 -0.02542 -0.02589 1.82322 D252 -2.75295 -0.00001 0.00000 -0.01961 -0.01965 -2.77260 D253 2.96509 -0.00003 0.00000 -0.01462 -0.01437 2.95072 D254 -2.37481 0.00007 0.00000 -0.02349 -0.02387 -2.39869 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000044 0.000300 YES Maximum Displacement 0.071236 0.001800 NO RMS Displacement 0.009404 0.001200 NO Predicted change in Energy=-1.723539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429250 1.140889 -0.176043 2 6 0 0.330001 0.704332 -1.079324 3 6 0 0.333688 -0.705790 -1.078948 4 6 0 1.435686 -1.138348 -0.177779 5 1 0 0.002075 1.345423 -1.901214 6 1 0 0.007485 -1.347421 -1.900714 7 8 0 2.066234 0.001924 0.358802 8 8 0 1.874732 2.220583 0.178378 9 8 0 1.887727 -2.216206 0.172560 10 6 0 -1.384791 1.351954 0.079606 11 6 0 -2.285539 0.683567 -0.749139 12 6 0 -2.276534 -0.713077 -0.739625 13 6 0 -1.367019 -1.358617 0.097178 14 1 0 -1.228728 2.437897 -0.024733 15 1 0 -2.869710 1.230873 -1.502771 16 1 0 -2.853952 -1.278537 -1.485062 17 1 0 -1.197842 -2.444190 0.007085 18 6 0 -1.015366 -0.753136 1.412048 19 1 0 -1.768479 -1.122960 2.163208 20 1 0 -0.013806 -1.127399 1.759159 21 6 0 -1.026810 0.768350 1.402403 22 1 0 -0.032020 1.163950 1.744158 23 1 0 -1.785785 1.137409 2.147963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488236 0.000000 3 C 2.329317 1.410127 0.000000 4 C 2.279247 2.330407 1.487821 0.000000 5 H 2.248305 1.092719 2.234628 3.345832 0.000000 6 H 3.344786 2.233470 1.092428 2.247660 2.692850 7 O 1.410336 2.361374 2.360021 1.409159 3.342665 8 O 1.220577 2.503403 3.538269 3.406174 2.932141 9 O 3.406143 3.538823 2.502532 1.220187 4.532265 10 C 2.833502 2.168651 2.920570 3.771332 2.418076 11 C 3.786454 2.636381 2.983192 4.182504 2.645470 12 C 4.181823 2.986380 2.632195 3.778505 3.283104 13 C 3.760492 2.918869 2.168377 2.824761 3.630403 14 H 2.961414 2.558720 3.665417 4.462293 2.495908 15 H 4.499929 3.270275 3.767233 5.089720 2.901556 16 H 5.090478 3.772790 3.264048 4.486606 3.900672 17 H 4.448364 3.664394 2.558727 2.945313 4.409374 18 C 3.476422 3.184519 2.833240 2.946794 4.051770 19 H 4.563176 4.272778 3.886478 3.968265 5.074180 20 H 3.312483 3.395648 2.890217 2.419271 4.417400 21 C 2.943214 2.829135 3.190791 3.492329 3.507920 22 H 2.413093 2.883464 3.405818 3.338949 3.650046 23 H 3.967047 3.883232 4.278142 4.578867 4.431201 6 7 8 9 10 6 H 0.000000 7 O 3.341346 0.000000 8 O 4.532095 2.234205 0.000000 9 O 2.930625 2.233082 4.436811 0.000000 10 C 3.625841 3.716194 3.374724 4.842497 0.000000 11 C 3.272460 4.542036 4.531066 5.164722 1.394599 12 C 2.639557 4.536232 5.165472 4.520237 2.393887 13 C 2.425069 3.702262 4.829722 3.366676 2.710686 14 H 4.401836 4.115560 3.117683 5.604631 1.102051 15 H 3.883839 5.416577 5.129866 6.109197 2.173376 16 H 2.892288 5.408109 6.113209 5.109838 3.395011 17 H 2.509066 4.094065 5.588395 3.098401 3.801437 18 C 3.517640 3.343008 4.326386 3.479203 2.518587 19 H 4.440709 4.384776 5.328397 4.304149 3.257885 20 H 3.666542 2.750079 4.156251 2.705295 3.293582 21 C 4.056703 3.353123 3.467876 4.349093 1.489475 22 H 4.426470 2.769871 2.683998 4.192947 2.153153 23 H 5.077596 4.396415 4.295569 5.351975 2.117764 11 12 13 14 15 11 C 0.000000 12 C 1.396705 0.000000 13 C 2.393835 1.394338 0.000000 14 H 2.172392 3.396705 3.800988 0.000000 15 H 1.099437 2.170988 3.394610 2.516809 0.000000 16 H 2.171296 1.099469 2.172755 4.311125 2.509521 17 H 3.396737 2.172074 1.102364 4.882289 4.310556 18 C 2.889322 2.494362 1.489681 3.506074 3.983849 19 H 3.465928 2.975326 2.117825 4.214039 4.493623 20 H 3.838218 3.396398 2.155650 4.167690 4.935364 21 C 2.494137 2.888723 2.518599 2.205646 3.471346 22 H 3.394944 3.838001 3.295164 2.486770 4.312715 23 H 2.974714 3.464577 3.257488 2.592718 3.809395 16 17 18 19 20 16 H 0.000000 17 H 2.515542 0.000000 18 C 3.471266 2.206101 0.000000 19 H 3.809505 2.592324 1.126140 0.000000 20 H 4.314422 2.491113 1.124136 1.800598 0.000000 21 C 3.983170 3.506648 1.521560 2.169320 2.178833 22 H 4.935271 4.170760 2.180020 2.901870 2.291470 23 H 4.491842 4.213892 2.170087 2.260487 2.901798 21 22 23 21 C 0.000000 22 H 1.123790 0.000000 23 H 1.126102 1.799848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421206 1.142172 -0.239761 2 6 0 0.288648 0.702768 -1.099461 3 6 0 0.293391 -0.707347 -1.095935 4 6 0 1.429260 -1.137059 -0.236423 5 1 0 -0.070844 1.341704 -1.909746 6 1 0 -0.063424 -1.351127 -1.903170 7 8 0 2.078958 0.004888 0.273069 8 8 0 1.879074 2.222989 0.094901 9 8 0 1.895126 -2.213792 0.098943 10 6 0 -1.381201 1.352005 0.122482 11 6 0 -2.312389 0.681077 -0.669762 12 6 0 -2.301993 -0.715534 -0.657340 13 6 0 -1.360762 -1.358505 0.145688 14 1 0 -1.230033 2.437801 0.009736 15 1 0 -2.925268 1.226222 -1.401853 16 1 0 -2.906987 -1.283127 -1.378902 17 1 0 -1.194338 -2.444177 0.051745 18 6 0 -0.959693 -0.749693 1.444780 19 1 0 -1.683350 -1.118235 2.224965 20 1 0 0.054648 -1.122483 1.754331 21 6 0 -0.972624 0.771758 1.432029 22 1 0 0.034177 1.168812 1.734690 23 1 0 -1.702901 1.142081 2.205116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208850 0.8805654 0.6751610 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 470.5737312433 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) = -0.504146137855E-01 A.U. after 15 cycles Convg = 0.2350D-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 0.000378562 0.000044993 0.000169300 2 6 -0.000134233 0.000497166 0.000134614 3 6 -0.000472200 -0.000389400 -0.000000416 4 6 0.000013251 0.000340435 -0.000235635 5 1 0.000186979 -0.000076788 -0.000061539 6 1 -0.000038765 -0.000150671 -0.000099473 7 8 -0.000342829 0.000773437 -0.000145586 8 8 -0.000060879 -0.000134847 -0.000034806 9 8 0.000219731 -0.000868858 0.000299474 10 6 0.000288527 -0.000144961 -0.000256972 11 6 -0.000125818 -0.000317230 -0.000059356 12 6 -0.000378524 0.000484760 -0.000179633 13 6 0.000637346 -0.000280475 -0.000051126 14 1 -0.000054496 0.000142272 -0.000013723 15 1 0.000003341 0.000040658 0.000009042 16 1 -0.000011710 0.000015201 -0.000029104 17 1 -0.000010477 0.000032364 0.000031711 18 6 -0.000006152 -0.000163748 0.000242199 19 1 -0.000003064 -0.000084454 0.000045715 20 1 -0.000067670 -0.000108860 -0.000163396 21 6 -0.000119514 0.000404309 0.000165480 22 1 0.000170894 -0.000033129 0.000159329 23 1 -0.000072298 -0.000022173 0.000073901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868858 RMS 0.000251427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000711932 RMS 0.000065138 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01678 0.00029 0.00096 0.00154 0.00209 Eigenvalues --- 0.00214 0.00287 0.00393 0.00452 0.00514 Eigenvalues --- 0.00636 0.00644 0.00692 0.00840 0.00890 Eigenvalues --- 0.00914 0.01054 0.01085 0.01323 0.01336 Eigenvalues --- 0.01429 0.01456 0.01661 0.01795 0.01961 Eigenvalues --- 0.01969 0.02198 0.02652 0.02933 0.02968 Eigenvalues --- 0.03105 0.03495 0.03770 0.04014 0.05122 Eigenvalues --- 0.05272 0.05640 0.05995 0.07280 0.10126 Eigenvalues --- 0.12702 0.13339 0.13649 0.19612 0.22304 Eigenvalues --- 0.23141 0.26202 0.26448 0.26810 0.27155 Eigenvalues --- 0.28469 0.29230 0.30635 0.33486 0.36662 Eigenvalues --- 0.37391 0.37847 0.38876 0.39326 0.43865 Eigenvalues --- 0.60349 0.99833 1.00834 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R4 1 0.31377 0.31284 0.21745 0.21559 0.18105 R20 R17 R11 R25 R22 1 0.17989 0.17612 0.17605 0.15266 0.15101 RFO step: Lambda0=3.854765623D-06 Lambda=-1.42991085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00346392 RMS(Int)= 0.00002447 Iteration 2 RMS(Cart)= 0.00001179 RMS(Int)= 0.00001469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81236 0.00012 0.00000 -0.00023 -0.00021 2.81215 R2 2.66515 -0.00015 0.00000 -0.00147 -0.00142 2.66373 R3 2.30656 -0.00012 0.00000 -0.00014 -0.00012 2.30644 R4 5.35454 0.00002 0.00000 -0.01052 -0.01055 5.34399 R5 4.56008 0.00004 0.00000 0.00647 0.00646 4.56655 R6 2.66475 0.00030 0.00000 -0.00017 -0.00017 2.66458 R7 2.06494 -0.00006 0.00000 -0.00030 -0.00029 2.06465 R8 4.09816 -0.00007 0.00000 0.00478 0.00478 4.10293 R9 4.98204 0.00001 0.00000 -0.00163 -0.00164 4.98039 R10 4.83528 0.00000 0.00000 0.00373 0.00374 4.83902 R11 5.34629 0.00009 0.00000 0.01144 0.01142 5.35771 R12 2.81158 0.00005 0.00000 0.00046 0.00049 2.81206 R13 2.06439 0.00015 0.00000 0.00026 0.00027 2.06465 R14 4.97413 0.00003 0.00000 0.00531 0.00530 4.97942 R15 4.09764 -0.00010 0.00000 0.00478 0.00476 4.10240 R16 4.83529 -0.00005 0.00000 0.00375 0.00374 4.83903 R17 5.35405 0.00002 0.00000 0.00265 0.00263 5.35668 R18 2.66293 0.00033 0.00000 0.00081 0.00083 2.66376 R19 2.30582 0.00071 0.00000 0.00037 0.00041 2.30622 R20 5.33802 -0.00009 0.00000 0.00476 0.00474 5.34276 R21 4.57176 -0.00003 0.00000 -0.00735 -0.00735 4.56441 R22 4.56950 -0.00002 0.00000 0.01307 0.01307 4.58257 R23 4.99921 0.00004 0.00000 -0.00015 -0.00014 4.99908 R24 4.98804 0.00004 0.00000 0.00743 0.00745 4.99549 R25 4.58272 -0.00002 0.00000 -0.00198 -0.00198 4.58074 R26 5.19690 0.00011 0.00000 0.01003 0.01002 5.20692 R27 5.23430 -0.00010 0.00000 -0.02200 -0.02204 5.21226 R28 5.07202 -0.00003 0.00000 0.01312 0.01314 5.08516 R29 5.11227 0.00018 0.00000 -0.02569 -0.02568 5.08658 R30 2.63541 0.00015 0.00000 -0.00042 -0.00041 2.63500 R31 2.08257 0.00011 0.00000 0.00042 0.00041 2.08299 R32 2.81470 0.00013 0.00000 0.00063 0.00064 2.81534 R33 2.63939 -0.00009 0.00000 0.00021 0.00021 2.63960 R34 2.07763 0.00001 0.00000 0.00008 0.00008 2.07772 R35 2.63492 0.00037 0.00000 0.00005 0.00006 2.63498 R36 2.07770 0.00002 0.00000 0.00003 0.00003 2.07772 R37 2.08317 -0.00003 0.00000 -0.00023 -0.00022 2.08295 R38 2.81509 0.00007 0.00000 0.00012 0.00014 2.81523 R39 2.12810 0.00006 0.00000 0.00007 0.00007 2.12817 R40 2.12431 0.00004 0.00000 -0.00017 -0.00016 2.12415 R41 2.87533 0.00030 0.00000 0.00099 0.00100 2.87633 R42 2.12365 0.00007 0.00000 0.00036 0.00036 2.12401 R43 2.12803 0.00009 0.00000 0.00011 0.00011 2.12813 A1 1.90380 -0.00001 0.00000 -0.00062 -0.00062 1.90318 A2 2.35365 -0.00002 0.00000 0.00007 0.00006 2.35370 A3 1.60930 0.00002 0.00000 0.00400 0.00397 1.61327 A4 2.02574 0.00003 0.00000 0.00056 0.00057 2.02631 A5 2.06518 -0.00003 0.00000 -0.00428 -0.00430 2.06088 A6 1.84458 0.00001 0.00000 -0.00191 -0.00193 1.84265 A7 0.83131 0.00003 0.00000 0.00164 0.00163 0.83294 A8 1.86632 0.00001 0.00000 0.00099 0.00099 1.86731 A9 2.10143 0.00001 0.00000 0.00032 0.00032 2.10175 A10 2.29039 0.00003 0.00000 -0.00587 -0.00589 2.28450 A11 1.57186 0.00000 0.00000 -0.00826 -0.00827 1.56359 A12 1.38491 -0.00002 0.00000 -0.00285 -0.00286 1.38205 A13 2.19898 -0.00003 0.00000 -0.00012 -0.00012 2.19886 A14 1.87607 -0.00003 0.00000 -0.00132 -0.00133 1.87473 A15 1.56548 -0.00005 0.00000 0.00227 0.00227 1.56775 A16 2.31719 0.00000 0.00000 -0.00157 -0.00160 2.31558 A17 1.59445 -0.00002 0.00000 -0.00395 -0.00395 1.59050 A18 1.29709 0.00002 0.00000 0.00677 0.00677 1.30386 A19 2.09739 0.00005 0.00000 0.00401 0.00401 2.10140 A20 0.86236 0.00005 0.00000 -0.00023 -0.00023 0.86213 A21 0.94533 0.00005 0.00000 -0.00108 -0.00108 0.94425 A22 0.83789 0.00003 0.00000 -0.00129 -0.00128 0.83661 A23 1.86798 -0.00002 0.00000 -0.00067 -0.00066 1.86732 A24 2.19735 0.00001 0.00000 0.00147 0.00147 2.19883 A25 1.57101 -0.00003 0.00000 -0.00217 -0.00218 1.56883 A26 1.87461 0.00003 0.00000 0.00086 0.00085 1.87545 A27 2.31576 0.00003 0.00000 0.00053 0.00051 2.31627 A28 1.58650 0.00001 0.00000 0.00413 0.00413 1.59062 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0.00572 0.03659 D216 0.59291 0.00009 0.00000 0.00557 0.00554 0.59844 D217 -0.34675 -0.00010 0.00000 0.00659 0.00664 -0.34011 D218 0.73315 0.00001 0.00000 0.00694 0.00694 0.74009 D219 1.29518 0.00008 0.00000 0.00680 0.00676 1.30194 D220 0.35552 -0.00012 0.00000 0.00782 0.00786 0.36339 D221 2.75818 0.00000 0.00000 0.00629 0.00629 2.76447 D222 -2.96297 0.00007 0.00000 0.00614 0.00611 -2.95687 D223 2.38056 -0.00012 0.00000 0.00716 0.00721 2.38777 D224 -1.46566 0.00001 0.00000 0.00719 0.00720 -1.45845 D225 -0.90362 0.00008 0.00000 0.00704 0.00702 -0.89660 D226 -1.84328 -0.00011 0.00000 0.00806 0.00812 -1.83515 D227 -0.00359 -0.00001 0.00000 0.00311 0.00311 -0.00048 D228 0.75840 -0.00005 0.00000 0.00152 0.00152 0.75991 D229 -1.40650 -0.00002 0.00000 0.00062 0.00064 -1.40586 D230 2.84720 -0.00001 0.00000 0.00084 0.00084 2.84804 D231 -0.76391 0.00003 0.00000 0.00250 0.00250 -0.76142 D232 -0.00192 -0.00001 0.00000 0.00090 0.00090 -0.00102 D233 -2.16682 0.00001 0.00000 0.00001 0.00003 -2.16679 D234 2.08688 0.00002 0.00000 0.00022 0.00022 2.08710 D235 -2.85161 0.00001 0.00000 0.00168 0.00168 -2.84993 D236 -2.08962 -0.00003 0.00000 0.00008 0.00008 -2.08954 D237 2.02867 -0.00001 0.00000 -0.00081 -0.00079 2.02788 D238 -0.00081 0.00000 0.00000 -0.00060 -0.00060 -0.00141 D239 1.40303 0.00000 0.00000 0.00147 0.00145 1.40449 D240 2.16502 -0.00004 0.00000 -0.00013 -0.00014 2.16488 D241 0.00012 -0.00001 0.00000 -0.00102 -0.00102 -0.00089 D242 -2.02936 0.00000 0.00000 -0.00080 -0.00082 -2.03018 D243 -0.04374 -0.00001 0.00000 0.00617 0.00616 -0.03758 D244 -0.60360 0.00002 0.00000 0.00484 0.00489 -0.59872 D245 0.33017 -0.00003 0.00000 0.00829 0.00825 0.33842 D246 -0.74912 0.00003 0.00000 0.00787 0.00786 -0.74127 D247 -1.30899 0.00006 0.00000 0.00654 0.00658 -1.30241 D248 -0.37522 0.00001 0.00000 0.00999 0.00994 -0.36527 D249 1.44932 -0.00001 0.00000 0.00781 0.00779 1.45711 D250 0.88945 0.00001 0.00000 0.00649 0.00651 0.89597 D251 1.82322 -0.00004 0.00000 0.00994 0.00988 1.83310 D252 -2.77260 -0.00001 0.00000 0.00694 0.00693 -2.76567 D253 2.95072 0.00001 0.00000 0.00562 0.00565 2.95638 D254 -2.39869 -0.00004 0.00000 0.00907 0.00902 -2.38967 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.026056 0.001800 NO RMS Displacement 0.003465 0.001200 NO Predicted change in Energy=-5.303279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426668 1.145830 -0.182307 2 6 0 0.330200 0.702695 -1.085581 3 6 0 0.335532 -0.707316 -1.079076 4 6 0 1.435818 -1.133797 -0.172507 5 1 0 0.001134 1.339627 -1.910039 6 1 0 0.010401 -1.354274 -1.897270 7 8 0 2.062865 0.010873 0.359959 8 8 0 1.868978 2.228053 0.168139 9 8 0 1.887251 -2.209349 0.186348 10 6 0 -1.381333 1.351413 0.082254 11 6 0 -2.283459 0.686342 -0.747292 12 6 0 -2.277588 -0.710446 -0.740251 13 6 0 -1.369646 -1.359555 0.095551 14 1 0 -1.223289 2.437447 -0.020464 15 1 0 -2.866112 1.236427 -1.500139 16 1 0 -2.855785 -1.272961 -1.487333 17 1 0 -1.202356 -2.445143 0.003549 18 6 0 -1.016903 -0.757142 1.411622 19 1 0 -1.770607 -1.126707 2.162371 20 1 0 -0.016647 -1.135873 1.757365 21 6 0 -1.024216 0.764911 1.404382 22 1 0 -0.027892 1.156091 1.747379 23 1 0 -1.782519 1.134326 2.150537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488125 0.000000 3 C 2.330005 1.410036 0.000000 4 C 2.279666 2.329978 1.488080 0.000000 5 H 2.248280 1.092565 2.234345 3.345917 0.000000 6 H 3.346256 2.234329 1.092568 2.248384 2.693947 7 O 1.409584 2.360156 2.360147 1.409601 3.342038 8 O 1.220515 2.503272 3.538840 3.406714 2.932058 9 O 3.406651 3.538673 2.503044 1.220402 4.532936 10 C 2.827919 2.171179 2.921417 3.765304 2.424992 11 C 3.780923 2.635511 2.985210 4.180467 2.645398 12 C 4.180739 2.986098 2.634997 3.780337 3.280821 13 C 3.764775 2.921887 2.170897 2.827269 3.631393 14 H 2.952412 2.560697 3.666076 4.455081 2.504978 15 H 4.491419 3.266976 3.769078 5.087943 2.898235 16 H 5.088521 3.770294 3.266670 4.490657 3.894392 17 H 4.454368 3.666581 2.560707 2.951371 4.408480 18 C 3.483238 3.190898 2.834631 2.944006 4.057866 19 H 4.569957 4.278936 3.888276 3.966468 5.080000 20 H 3.324403 3.403377 2.890170 2.415381 4.424734 21 C 2.944404 2.835177 3.191227 3.484744 3.516679 22 H 2.416513 2.891274 3.404880 3.327461 3.662136 23 H 3.967514 3.888746 4.278806 4.571499 4.439802 6 7 8 9 10 6 H 0.000000 7 O 3.342352 0.000000 8 O 4.533573 2.233893 0.000000 9 O 2.931754 2.233912 4.437477 0.000000 10 C 3.629900 3.706301 3.367550 4.834615 0.000000 11 C 3.278468 4.535724 4.523010 5.162512 1.394380 12 C 2.643501 4.535449 5.162748 4.522298 2.393961 13 C 2.424023 3.705417 4.833723 3.367161 2.711025 14 H 4.406987 4.102656 3.105081 5.595618 1.102270 15 H 3.891499 5.408952 5.117377 6.108360 2.172960 16 H 2.896495 5.408682 6.109098 5.116094 3.394842 17 H 2.504773 4.101306 5.594546 3.103979 3.801587 18 C 3.515776 3.343772 4.334276 3.470491 2.519133 19 H 4.438970 4.386147 5.336475 4.296127 3.258758 20 H 3.661254 2.755383 4.170998 2.691704 3.294686 21 C 4.057373 3.345065 3.469820 4.336643 1.489812 22 H 4.425705 2.758210 2.690951 4.175018 2.154668 23 H 5.078624 4.388085 4.296460 5.339045 2.117988 11 12 13 14 15 11 C 0.000000 12 C 1.396818 0.000000 13 C 2.393978 1.394370 0.000000 14 H 2.172236 3.396892 3.801592 0.000000 15 H 1.099480 2.171199 3.394813 2.516099 0.000000 16 H 2.171195 1.099484 2.172931 4.310902 2.509442 17 H 3.396873 2.172219 1.102249 4.882694 4.310814 18 C 2.889415 2.494407 1.489755 3.506973 3.983998 19 H 3.466454 2.975822 2.118191 4.215153 4.494275 20 H 3.838256 3.395722 2.154591 4.169565 4.935442 21 C 2.494307 2.889130 2.519070 2.206171 3.471476 22 H 3.395825 3.838412 3.295044 2.489199 4.313736 23 H 2.974734 3.464814 3.257740 2.593088 3.809466 16 17 18 19 20 16 H 0.000000 17 H 2.516062 0.000000 18 C 3.471526 2.205994 0.000000 19 H 3.810425 2.592623 1.126177 0.000000 20 H 4.313648 2.489169 1.124050 1.800137 0.000000 21 C 3.983664 3.506924 1.522088 2.170223 2.180086 22 H 4.935650 4.170036 2.179756 2.901800 2.292014 23 H 4.492330 4.214112 2.170210 2.261095 2.902876 21 22 23 21 C 0.000000 22 H 1.123980 0.000000 23 H 1.126160 1.800479 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424401 1.139959 -0.238968 2 6 0 0.292486 0.704805 -1.101480 3 6 0 0.292380 -0.705230 -1.100785 4 6 0 1.424730 -1.139708 -0.238581 5 1 0 -0.065229 1.346403 -1.910238 6 1 0 -0.066341 -1.347543 -1.908534 7 8 0 2.076247 0.000317 0.274103 8 8 0 1.884120 2.219004 0.098634 9 8 0 1.885188 -2.218472 0.098502 10 6 0 -1.370608 1.355331 0.133409 11 6 0 -2.306404 0.697189 -0.663729 12 6 0 -2.305900 -0.699629 -0.662467 13 6 0 -1.369349 -1.355693 0.135480 14 1 0 -1.212222 2.441159 0.029049 15 1 0 -2.915138 1.252628 -1.391594 16 1 0 -2.914446 -1.256812 -1.389161 17 1 0 -1.210069 -2.441533 0.032846 18 6 0 -0.964218 -0.760084 1.439508 19 1 0 -1.690210 -1.129818 2.217009 20 1 0 0.046968 -1.144113 1.745307 21 6 0 -0.965667 0.762003 1.438600 22 1 0 0.044588 1.147900 1.744864 23 1 0 -1.693450 1.131273 2.214621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198384 0.8813434 0.6757813 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 470.5890519195 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) = -0.504194883870E-01 A.U. after 14 cycles Convg = 0.2814D-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 -0.000043532 -0.000011865 0.000023495 2 6 0.000009444 -0.000109184 -0.000036311 3 6 0.000035622 0.000114071 -0.000105381 4 6 -0.000089866 0.000186687 -0.000070761 5 1 -0.000060394 0.000008519 0.000048043 6 1 -0.000000254 -0.000005406 0.000014923 7 8 0.000111119 -0.000003387 0.000063616 8 8 0.000046256 0.000054906 -0.000018836 9 8 0.000135091 -0.000260818 0.000085893 10 6 -0.000176483 -0.000010815 -0.000023559 11 6 0.000099405 0.000109090 0.000087079 12 6 0.000079640 -0.000093955 0.000071526 13 6 -0.000203099 0.000014545 0.000003132 14 1 0.000014502 -0.000026809 0.000001571 15 1 0.000006641 -0.000003895 -0.000007314 16 1 0.000011565 0.000004160 -0.000012110 17 1 0.000013220 0.000004082 -0.000012077 18 6 0.000005697 -0.000008150 0.000004544 19 1 -0.000025831 0.000001106 -0.000021372 20 1 0.000001279 0.000028171 -0.000024745 21 6 0.000014779 -0.000022863 -0.000068953 22 1 0.000013621 0.000022966 -0.000008407 23 1 0.000001579 0.000008844 0.000006003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260818 RMS 0.000070685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000235374 RMS 0.000017500 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01692 0.00013 0.00094 0.00180 0.00209 Eigenvalues --- 0.00217 0.00293 0.00394 0.00457 0.00524 Eigenvalues --- 0.00636 0.00645 0.00691 0.00841 0.00893 Eigenvalues --- 0.00914 0.01054 0.01089 0.01322 0.01337 Eigenvalues --- 0.01428 0.01451 0.01660 0.01794 0.01962 Eigenvalues --- 0.01970 0.02198 0.02652 0.02934 0.02968 Eigenvalues --- 0.03106 0.03495 0.03770 0.04014 0.05122 Eigenvalues --- 0.05273 0.05640 0.05996 0.07280 0.10128 Eigenvalues --- 0.12702 0.13340 0.13650 0.19613 0.22305 Eigenvalues --- 0.23141 0.26204 0.26449 0.26811 0.27156 Eigenvalues --- 0.28470 0.29232 0.30638 0.33486 0.36662 Eigenvalues --- 0.37391 0.37848 0.38876 0.39328 0.43867 Eigenvalues --- 0.60350 0.99832 1.00837 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R20 1 0.31277 0.31239 0.21588 0.21434 0.18011 R11 R4 R17 R22 R25 1 0.17721 0.17431 0.17429 0.15178 0.14853 RFO step: Lambda0=3.915050526D-07 Lambda=-2.63092507D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00312624 RMS(Int)= 0.00001628 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81215 0.00003 0.00000 0.00017 0.00019 2.81234 R2 2.66373 0.00003 0.00000 0.00020 0.00021 2.66394 R3 2.30644 0.00005 0.00000 -0.00015 -0.00012 2.30632 R4 5.34399 0.00004 0.00000 0.00131 0.00130 5.34529 R5 4.56655 -0.00002 0.00000 -0.00131 -0.00131 4.56524 R6 2.66458 -0.00004 0.00000 0.00018 0.00019 2.66477 R7 2.06465 -0.00001 0.00000 0.00008 0.00008 2.06473 R8 4.10293 0.00002 0.00000 -0.00418 -0.00419 4.09875 R9 4.98039 -0.00002 0.00000 -0.00292 -0.00292 4.97747 R10 4.83902 0.00000 0.00000 -0.00258 -0.00259 4.83643 R11 5.35771 -0.00002 0.00000 -0.00661 -0.00662 5.35109 R12 2.81206 0.00004 0.00000 0.00042 0.00043 2.81249 R13 2.06465 -0.00001 0.00000 0.00011 0.00011 2.06476 R14 4.97942 -0.00002 0.00000 0.00386 0.00386 4.98328 R15 4.10240 0.00003 0.00000 -0.00190 -0.00190 4.10050 R16 4.83903 0.00001 0.00000 -0.00200 -0.00199 4.83704 R17 5.35668 0.00000 0.00000 -0.00621 -0.00623 5.35045 R18 2.66376 0.00002 0.00000 0.00036 0.00038 2.66414 R19 2.30622 0.00024 0.00000 0.00027 0.00028 2.30651 R20 5.34276 0.00004 0.00000 0.01310 0.01307 5.35584 R21 4.56441 -0.00002 0.00000 0.00468 0.00468 4.56909 R22 4.58257 -0.00001 0.00000 -0.00737 -0.00737 4.57520 R23 4.99908 -0.00002 0.00000 -0.01274 -0.01273 4.98635 R24 4.99549 -0.00001 0.00000 0.00413 0.00413 4.99963 R25 4.58074 0.00001 0.00000 -0.00703 -0.00702 4.57372 R26 5.20692 0.00001 0.00000 0.02772 0.02769 5.23461 R27 5.21226 0.00001 0.00000 -0.01149 -0.01150 5.20077 R28 5.08516 0.00001 0.00000 0.01816 0.01815 5.10331 R29 5.08658 0.00007 0.00000 -0.00064 -0.00063 5.08596 R30 2.63500 -0.00009 0.00000 0.00008 0.00009 2.63508 R31 2.08299 -0.00002 0.00000 0.00000 0.00001 2.08300 R32 2.81534 -0.00002 0.00000 -0.00026 -0.00024 2.81509 R33 2.63960 0.00004 0.00000 -0.00025 -0.00025 2.63935 R34 2.07772 0.00000 0.00000 0.00004 0.00004 2.07776 R35 2.63498 -0.00008 0.00000 0.00008 0.00008 2.63506 R36 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R37 2.08295 0.00000 0.00000 -0.00001 -0.00002 2.08293 R38 2.81523 -0.00002 0.00000 -0.00015 -0.00015 2.81508 R39 2.12817 0.00000 0.00000 0.00005 0.00005 2.12822 R40 2.12415 0.00004 0.00000 -0.00005 -0.00005 2.12409 R41 2.87633 0.00000 0.00000 -0.00004 -0.00003 2.87630 R42 2.12401 0.00002 0.00000 0.00025 0.00025 2.12427 R43 2.12813 0.00001 0.00000 0.00008 0.00008 2.12822 A1 1.90318 0.00001 0.00000 0.00043 0.00044 1.90361 A2 2.35370 0.00000 0.00000 -0.00046 -0.00047 2.35323 A3 1.61327 0.00000 0.00000 -0.00449 -0.00450 1.60877 A4 2.02631 -0.00001 0.00000 0.00003 0.00003 2.02633 A5 2.06088 0.00001 0.00000 0.00002 0.00001 2.06089 A6 1.84265 0.00001 0.00000 0.00254 0.00253 1.84519 A7 0.83294 0.00000 0.00000 -0.00023 -0.00023 0.83271 A8 1.86731 0.00001 0.00000 0.00003 0.00004 1.86735 A9 2.10175 0.00000 0.00000 -0.00011 -0.00011 2.10164 A10 2.28450 -0.00002 0.00000 0.00333 0.00332 2.28782 A11 1.56359 0.00000 0.00000 -0.00071 -0.00071 1.56288 A12 1.38205 0.00000 0.00000 0.00403 0.00402 1.38607 A13 2.19886 0.00000 0.00000 -0.00033 -0.00033 2.19853 A14 1.87473 0.00000 0.00000 0.00090 0.00089 1.87563 A15 1.56775 0.00001 0.00000 0.00292 0.00292 1.57067 A16 2.31558 0.00000 0.00000 0.00108 0.00106 2.31665 A17 1.59050 0.00001 0.00000 -0.00186 -0.00187 1.58862 A18 1.30386 -0.00001 0.00000 0.00033 0.00034 1.30420 A19 2.10140 -0.00001 0.00000 -0.00058 -0.00058 2.10082 A20 0.86213 -0.00002 0.00000 0.00057 0.00057 0.86270 A21 0.94425 -0.00002 0.00000 0.00109 0.00109 0.94534 A22 0.83661 -0.00001 0.00000 0.00074 0.00074 0.83735 A23 1.86732 0.00000 0.00000 -0.00037 -0.00038 1.86695 A24 2.19883 0.00000 0.00000 -0.00010 -0.00010 2.19872 A25 1.56883 0.00000 0.00000 -0.00301 -0.00301 1.56582 A26 1.87545 0.00000 0.00000 -0.00050 -0.00050 1.87495 A27 2.31627 -0.00001 0.00000 -0.00026 -0.00028 2.31599 A28 1.59062 0.00000 0.00000 0.00187 0.00187 1.59250 A29 2.10198 0.00000 0.00000 -0.00086 -0.00086 2.10112 A30 2.28443 -0.00002 0.00000 0.00572 0.00571 2.29014 A31 1.56279 0.00000 0.00000 0.00770 0.00770 1.57049 A32 1.38212 0.00000 0.00000 0.00393 0.00393 1.38605 A33 1.30366 0.00000 0.00000 -0.00452 -0.00451 1.29915 A34 2.10090 -0.00001 0.00000 -0.00251 -0.00251 2.09838 A35 0.86222 -0.00002 0.00000 -0.00019 -0.00019 0.86202 A36 0.94449 -0.00002 0.00000 0.00024 0.00024 0.94473 A37 0.83665 0.00000 0.00000 0.00084 0.00084 0.83749 A38 1.90319 0.00001 0.00000 0.00055 0.00055 1.90375 A39 2.35354 0.00001 0.00000 -0.00011 -0.00012 2.35342 A40 1.61319 0.00000 0.00000 -0.00461 -0.00462 1.60856 A41 2.02645 -0.00002 0.00000 -0.00044 -0.00044 2.02601 A42 2.06058 0.00001 0.00000 0.00361 0.00360 2.06418 A43 1.84294 0.00001 0.00000 0.00177 0.00175 1.84470 A44 0.83318 0.00000 0.00000 -0.00213 -0.00213 0.83105 A45 1.88363 -0.00003 0.00000 -0.00064 -0.00065 1.88297 A46 1.76152 -0.00001 0.00000 -0.00028 -0.00030 1.76122 A47 1.76194 -0.00002 0.00000 -0.00567 -0.00569 1.75625 A48 0.85743 0.00000 0.00000 -0.00139 -0.00141 0.85602 A49 0.87201 0.00000 0.00000 0.00030 0.00031 0.87232 A50 2.15566 0.00001 0.00000 0.00060 0.00059 2.15625 A51 1.49125 -0.00001 0.00000 -0.00256 -0.00255 1.48870 A52 1.38614 -0.00001 0.00000 0.00150 0.00149 1.38763 A53 1.41668 0.00000 0.00000 0.00251 0.00251 1.41919 A54 2.20251 -0.00001 0.00000 0.00000 -0.00001 2.20250 A55 2.10280 0.00001 0.00000 0.00013 0.00013 2.10293 A56 2.08895 0.00000 0.00000 0.00042 0.00042 2.08937 A57 2.02217 -0.00001 0.00000 -0.00039 -0.00039 2.02178 A58 1.57348 -0.00001 0.00000 -0.00038 -0.00038 1.57310 A59 2.02033 0.00000 0.00000 0.00091 0.00091 2.02124 A60 1.81887 -0.00001 0.00000 -0.00171 -0.00172 1.81715 A61 1.60394 0.00000 0.00000 0.00012 0.00013 1.60408 A62 2.06149 0.00000 0.00000 0.00010 0.00010 2.06159 A63 2.10782 0.00000 0.00000 -0.00010 -0.00010 2.10772 A64 2.10132 0.00000 0.00000 -0.00003 -0.00004 2.10128 A65 1.57313 -0.00001 0.00000 0.00047 0.00046 1.57359 A66 2.02056 0.00000 0.00000 0.00171 0.00171 2.02227 A67 1.81829 -0.00001 0.00000 0.00212 0.00210 1.82039 A68 1.60396 0.00000 0.00000 0.00210 0.00211 1.60607 A69 2.06153 0.00000 0.00000 -0.00005 -0.00005 2.06148 A70 2.10130 0.00000 0.00000 -0.00005 -0.00005 2.10126 A71 2.10778 0.00000 0.00000 0.00014 0.00014 2.10793 A72 0.87232 0.00000 0.00000 -0.00137 -0.00137 0.87095 A73 2.15571 0.00001 0.00000 -0.00001 -0.00001 2.15569 A74 1.49084 -0.00001 0.00000 0.00257 0.00257 1.49341 A75 1.38627 -0.00001 0.00000 -0.00229 -0.00229 1.38397 A76 1.41731 0.00000 0.00000 -0.00234 -0.00234 1.41498 A77 2.20258 -0.00001 0.00000 -0.00177 -0.00179 2.20078 A78 2.10282 0.00001 0.00000 0.00003 0.00003 2.10285 A79 2.08917 0.00000 0.00000 -0.00040 -0.00039 2.08877 A80 2.02201 0.00000 0.00000 0.00023 0.00023 2.02224 A81 2.71609 0.00000 0.00000 0.00152 0.00153 2.71762 A82 1.42187 0.00000 0.00000 -0.00041 -0.00042 1.42145 A83 1.55133 0.00000 0.00000 -0.00187 -0.00188 1.54945 A84 1.87313 -0.00001 0.00000 -0.00002 -0.00002 1.87311 A85 1.92430 0.00001 0.00000 -0.00060 -0.00062 1.92368 A86 1.98125 0.00000 0.00000 -0.00007 -0.00007 1.98117 A87 1.85452 0.00000 0.00000 0.00070 0.00070 1.85523 A88 1.90510 0.00000 0.00000 0.00007 0.00008 1.90517 A89 1.92055 0.00000 0.00000 -0.00002 -0.00001 1.92054 A90 1.86405 0.00000 0.00000 0.00053 0.00052 1.86457 A91 0.84485 0.00003 0.00000 -0.00252 -0.00252 0.84233 A92 1.95559 0.00001 0.00000 -0.00410 -0.00409 1.95150 A93 2.19478 0.00003 0.00000 0.00380 0.00378 2.19855 A94 1.55073 0.00000 0.00000 0.00187 0.00186 1.55259 A95 1.42243 0.00000 0.00000 -0.00269 -0.00270 1.41974 A96 2.71592 0.00000 0.00000 0.00024 0.00023 2.71615 A97 1.98126 0.00000 0.00000 0.00013 0.00012 1.98138 A98 1.92441 0.00001 0.00000 -0.00042 -0.00043 1.92398 A99 1.87281 -0.00001 0.00000 0.00051 0.00051 1.87333 A100 1.92017 0.00000 0.00000 0.00007 0.00007 1.92024 A101 1.90509 0.00000 0.00000 0.00006 0.00006 1.90515 A102 1.85513 0.00000 0.00000 -0.00036 -0.00035 1.85478 A103 1.86335 0.00000 0.00000 0.00365 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-2.94891 0.00000 0.00000 -0.00042 -0.00042 -2.94933 D199 0.59976 -0.00001 0.00000 -0.00012 -0.00012 0.59964 D200 1.87679 0.00000 0.00000 0.00363 0.00362 1.88041 D201 0.02362 0.00001 0.00000 -0.00012 -0.00011 0.02350 D202 -2.71090 -0.00001 0.00000 0.00019 0.00019 -2.71071 D203 -2.60833 0.00000 0.00000 -0.00471 -0.00471 -2.61304 D204 -0.59564 0.00000 0.00000 -0.00421 -0.00420 -0.59984 D205 1.56823 0.00001 0.00000 -0.00474 -0.00475 1.56348 D206 -2.93467 0.00000 0.00000 0.00105 0.00105 -2.93362 D207 -0.92197 0.00000 0.00000 0.00155 0.00156 -0.92042 D208 1.24189 0.00001 0.00000 0.00101 0.00101 1.24290 D209 1.53345 0.00000 0.00000 -0.00337 -0.00336 1.53009 D210 -2.73704 0.00000 0.00000 -0.00286 -0.00285 -2.73989 D211 -0.57317 0.00000 0.00000 -0.00340 -0.00340 -0.57657 D212 -1.21927 -0.00001 0.00000 -0.00304 -0.00304 -1.22230 D213 0.79342 -0.00001 0.00000 -0.00253 -0.00253 0.79090 D214 2.95729 -0.00001 0.00000 -0.00307 -0.00308 2.95422 D215 0.03659 0.00000 0.00000 0.00509 0.00509 0.04168 D216 0.59844 0.00001 0.00000 0.00243 0.00241 0.60085 D217 -0.34011 -0.00004 0.00000 0.00808 0.00810 -0.33200 D218 0.74009 0.00001 0.00000 0.00673 0.00673 0.74682 D219 1.30194 0.00001 0.00000 0.00407 0.00405 1.30599 D220 0.36339 -0.00003 0.00000 0.00971 0.00974 0.37313 D221 2.76447 0.00000 0.00000 0.00679 0.00679 2.77125 D222 -2.95687 0.00001 0.00000 0.00413 0.00411 -2.95276 D223 2.38777 -0.00004 0.00000 0.00977 0.00980 2.39757 D224 -1.45845 0.00001 0.00000 0.00726 0.00727 -1.45118 D225 -0.89660 0.00001 0.00000 0.00460 0.00459 -0.89201 D226 -1.83515 -0.00003 0.00000 0.01024 0.01028 -1.82487 D227 -0.00048 0.00000 0.00000 0.00340 0.00341 0.00292 D228 0.75991 0.00001 0.00000 0.00517 0.00518 0.76509 D229 -1.40586 0.00000 0.00000 0.00558 0.00560 -1.40026 D230 2.84804 0.00000 0.00000 0.00594 0.00595 2.85398 D231 -0.76142 -0.00001 0.00000 0.00313 0.00313 -0.75828 D232 -0.00102 0.00000 0.00000 0.00490 0.00490 0.00388 D233 -2.16679 -0.00001 0.00000 0.00531 0.00532 -2.16147 D234 2.08710 -0.00001 0.00000 0.00567 0.00567 2.09277 D235 -2.84993 0.00000 0.00000 0.00315 0.00314 -2.84679 D236 -2.08954 0.00001 0.00000 0.00492 0.00492 -2.08462 D237 2.02788 0.00000 0.00000 0.00533 0.00534 2.03321 D238 -0.00141 0.00000 0.00000 0.00569 0.00568 0.00427 D239 1.40449 0.00000 0.00000 0.00227 0.00226 1.40674 D240 2.16488 0.00001 0.00000 0.00404 0.00403 2.16891 D241 -0.00089 0.00000 0.00000 0.00445 0.00445 0.00356 D242 -2.03018 0.00000 0.00000 0.00481 0.00480 -2.02538 D243 -0.03758 0.00000 0.00000 0.00441 0.00442 -0.03316 D244 -0.59872 0.00000 0.00000 0.00260 0.00261 -0.59610 D245 0.33842 0.00001 0.00000 0.00671 0.00668 0.34510 D246 -0.74127 -0.00001 0.00000 0.00549 0.00550 -0.73577 D247 -1.30241 -0.00001 0.00000 0.00368 0.00370 -1.29871 D248 -0.36527 0.00000 0.00000 0.00779 0.00777 -0.35751 D249 1.45711 0.00000 0.00000 0.00540 0.00540 1.46250 D250 0.89597 -0.00001 0.00000 0.00359 0.00359 0.89956 D251 1.83310 0.00001 0.00000 0.00770 0.00766 1.84076 D252 -2.76567 0.00000 0.00000 0.00530 0.00530 -2.76036 D253 2.95638 -0.00001 0.00000 0.00349 0.00350 2.95988 D254 -2.38967 0.00001 0.00000 0.00760 0.00757 -2.38210 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.023649 0.001800 NO RMS Displacement 0.003126 0.001200 NO Predicted change in Energy=-1.133322D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427926 1.149306 -0.186510 2 6 0 0.328309 0.701411 -1.083753 3 6 0 0.336676 -0.708662 -1.073603 4 6 0 1.439864 -1.129961 -0.167765 5 1 0 -0.005213 1.335224 -1.908882 6 1 0 0.013779 -1.358371 -1.890578 7 8 0 2.067510 0.017462 0.358561 8 8 0 1.871635 2.233543 0.155624 9 8 0 1.893991 -2.203602 0.193912 10 6 0 -1.380546 1.350677 0.083581 11 6 0 -2.283949 0.687993 -0.746563 12 6 0 -2.279464 -0.708678 -0.742272 13 6 0 -1.372876 -1.360290 0.093123 14 1 0 -1.221331 2.436723 -0.017232 15 1 0 -2.866452 1.240111 -1.498068 16 1 0 -2.857791 -1.269103 -1.490825 17 1 0 -1.206802 -2.445911 -0.000540 18 6 0 -1.021026 -0.760273 1.410436 19 1 0 -1.777973 -1.127548 2.159086 20 1 0 -0.022792 -1.143062 1.757460 21 6 0 -1.022477 0.761786 1.404243 22 1 0 -0.023565 1.149000 1.744645 23 1 0 -1.776934 1.133695 2.153118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488225 0.000000 3 C 2.330194 1.410134 0.000000 4 C 2.279376 2.329917 1.488307 0.000000 5 H 2.248337 1.092609 2.234289 3.346173 0.000000 6 H 3.345460 2.234412 1.092626 2.248104 2.693724 7 O 1.409695 2.360694 2.360961 1.409801 3.342750 8 O 1.220452 2.503066 3.538879 3.406489 2.931164 9 O 3.406454 3.538769 2.503332 1.220552 4.533432 10 C 2.828607 2.168963 2.920411 3.764499 2.421092 11 C 3.782128 2.633964 2.987520 4.184107 2.638661 12 C 4.183983 2.984198 2.637037 3.786942 3.272725 13 C 3.771043 2.920561 2.169894 2.834188 3.625510 14 H 2.950366 2.559328 3.665617 4.452623 2.504113 15 H 4.491115 3.266244 3.773316 5.092278 2.892145 16 H 5.090905 3.768271 3.269983 4.498853 3.885163 17 H 4.461162 3.665454 2.559654 2.960495 4.402564 18 C 3.492005 3.190329 2.831337 2.946755 4.054733 19 H 4.578611 4.277560 3.885548 3.970984 5.075065 20 H 3.337448 3.405561 2.886666 2.417856 4.425413 21 C 2.947056 2.831676 3.185786 3.480379 3.512898 22 H 2.415821 2.885132 3.394584 3.315509 3.658316 23 H 3.968027 3.885389 4.274735 4.567103 4.436153 6 7 8 9 10 6 H 0.000000 7 O 3.342058 0.000000 8 O 4.532154 2.233957 0.000000 9 O 2.931673 2.233908 4.437366 0.000000 10 C 3.630480 3.707043 3.370657 4.834011 0.000000 11 C 3.282672 4.539395 4.524549 5.167301 1.394426 12 C 2.645689 4.542608 5.166672 4.530889 2.393957 13 C 2.420307 3.715497 4.842148 3.375464 2.710994 14 H 4.408816 4.100063 3.104449 5.593070 1.102275 15 H 3.898962 5.411646 5.115767 6.114227 2.172960 16 H 2.900635 5.416093 6.111202 5.127480 3.394739 17 H 2.498961 4.113184 5.603432 3.116319 3.801492 18 C 3.510732 3.354157 4.347985 3.472816 2.519109 19 H 4.434347 4.397804 5.350741 4.301525 3.256880 20 H 3.654570 2.770036 4.190011 2.691372 3.296074 21 C 4.052744 3.345965 3.478649 4.331768 1.489682 22 H 4.416237 2.752126 2.700556 4.161939 2.154346 23 H 5.076271 4.387044 4.302523 5.334017 2.118298 11 12 13 14 15 11 C 0.000000 12 C 1.396685 0.000000 13 C 2.393865 1.394411 0.000000 14 H 2.172357 3.396892 3.801638 0.000000 15 H 1.099501 2.171074 3.394810 2.516184 0.000000 16 H 2.171047 1.099486 2.173057 4.310757 2.509239 17 H 3.396786 2.172268 1.102237 4.882684 4.310891 18 C 2.888788 2.494089 1.489676 3.507013 3.983281 19 H 3.463380 2.974025 2.118130 4.213103 4.490587 20 H 3.838715 3.395574 2.154051 4.171437 4.936029 21 C 2.494539 2.889604 2.518933 2.205798 3.471664 22 H 3.395288 3.837291 3.293129 2.489394 4.313409 23 H 2.977224 3.468452 3.259878 2.591716 3.811762 16 17 18 19 20 16 H 0.000000 17 H 2.516265 0.000000 18 C 3.471301 2.206070 0.000000 19 H 3.808923 2.593897 1.126204 0.000000 20 H 4.313289 2.487943 1.124022 1.800612 0.000000 21 C 3.984257 3.506667 1.522073 2.170288 2.180041 22 H 4.934402 4.167626 2.179896 2.903856 2.292098 23 H 4.496666 4.216263 2.170274 2.261252 2.901239 21 22 23 21 C 0.000000 22 H 1.124114 0.000000 23 H 1.126205 1.800385 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428852 1.138078 -0.236825 2 6 0 0.292672 0.706558 -1.095719 3 6 0 0.290583 -0.703571 -1.098495 4 6 0 1.423977 -1.141292 -0.238915 5 1 0 -0.066944 1.350384 -1.901919 6 1 0 -0.067970 -1.343332 -1.908421 7 8 0 2.079881 -0.003408 0.273481 8 8 0 1.893504 2.215827 0.097925 9 8 0 1.883197 -2.221527 0.095683 10 6 0 -1.365763 1.357557 0.141290 11 6 0 -2.304987 0.709206 -0.659911 12 6 0 -2.311074 -0.687441 -0.668275 13 6 0 -1.378568 -1.353365 0.126307 14 1 0 -1.202135 2.443289 0.044227 15 1 0 -2.911241 1.272490 -1.383838 16 1 0 -2.921592 -1.236680 -1.399352 17 1 0 -1.224502 -2.439266 0.016720 18 6 0 -0.972539 -0.768120 1.434650 19 1 0 -1.703424 -1.136717 2.208135 20 1 0 0.035137 -1.161409 1.740162 21 6 0 -0.962527 0.753902 1.442119 22 1 0 0.051491 1.130617 1.747869 23 1 0 -1.685237 1.124417 2.222340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207578 0.8797646 0.6746051 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 470.4997357087 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) = -0.504171937638E-01 A.U. after 14 cycles Convg = 0.2467D-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 0.000029292 -0.000105532 -0.000032780 2 6 -0.000065669 0.000198393 -0.000001407 3 6 -0.000148071 -0.000162987 0.000052193 4 6 0.000068235 -0.000060347 0.000066470 5 1 0.000142869 0.000001725 -0.000080160 6 1 0.000061992 0.000013966 -0.000033969 7 8 -0.000301963 -0.000049391 -0.000196312 8 8 0.000019456 0.000155561 0.000099240 9 8 -0.000041435 0.000033424 -0.000007876 10 6 0.000218176 0.000019796 0.000029867 11 6 -0.000107228 -0.000142553 -0.000086067 12 6 -0.000057450 0.000121161 -0.000071554 13 6 0.000251799 -0.000010220 0.000004095 14 1 -0.000032261 0.000006413 -0.000014241 15 1 -0.000000933 0.000004291 0.000005659 16 1 -0.000004546 -0.000008261 0.000013726 17 1 -0.000028271 -0.000005217 0.000010488 18 6 0.000003445 -0.000020864 0.000086356 19 1 0.000024926 0.000010168 -0.000007041 20 1 -0.000002090 0.000030222 0.000027557 21 6 0.000005672 0.000008457 0.000175008 22 1 -0.000040345 -0.000018534 -0.000012740 23 1 0.000004400 -0.000019670 -0.000026510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301963 RMS 0.000088776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125319 RMS 0.000019083 Search for a saddle point. Step number 8 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01685 -0.00005 0.00101 0.00191 0.00209 Eigenvalues --- 0.00248 0.00295 0.00394 0.00463 0.00528 Eigenvalues --- 0.00636 0.00645 0.00698 0.00842 0.00893 Eigenvalues --- 0.00914 0.01054 0.01092 0.01319 0.01337 Eigenvalues --- 0.01429 0.01443 0.01660 0.01792 0.01962 Eigenvalues --- 0.01970 0.02198 0.02652 0.02935 0.02967 Eigenvalues --- 0.03106 0.03495 0.03769 0.04014 0.05122 Eigenvalues --- 0.05272 0.05639 0.05993 0.07280 0.10128 Eigenvalues --- 0.12701 0.13339 0.13649 0.19612 0.22305 Eigenvalues --- 0.23140 0.26202 0.26447 0.26811 0.27154 Eigenvalues --- 0.28469 0.29229 0.30640 0.33486 0.36663 Eigenvalues --- 0.37391 0.37848 0.38876 0.39328 0.43864 Eigenvalues --- 0.60347 0.99833 1.00842 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R11 1 0.31319 0.31161 0.21589 0.21358 0.17641 R4 R17 R20 R22 R25 1 0.17629 0.17474 0.17413 0.14975 0.14909 RFO step: Lambda0=6.774077477D-07 Lambda=-4.84468012D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.010 Iteration 1 RMS(Cart)= 0.02067152 RMS(Int)= 0.00075633 Iteration 2 RMS(Cart)= 0.00040927 RMS(Int)= 0.00040057 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00040057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81234 -0.00004 0.00000 0.00144 0.00179 2.81413 R2 2.66394 -0.00003 0.00000 0.00109 0.00202 2.66595 R3 2.30632 0.00013 0.00000 -0.00012 0.00057 2.30689 R4 5.34529 -0.00007 0.00000 0.05822 0.05755 5.40284 R5 4.56524 0.00002 0.00000 0.02868 0.02877 4.59401 R6 2.66477 0.00009 0.00000 0.00027 0.00020 2.66497 R7 2.06473 0.00000 0.00000 0.00029 0.00053 2.06526 R8 4.09875 -0.00002 0.00000 -0.00759 -0.00759 4.09116 R9 4.97747 0.00001 0.00000 0.02016 0.01992 4.99739 R10 4.83643 -0.00001 0.00000 -0.00647 -0.00627 4.83015 R11 5.35109 0.00004 0.00000 -0.02733 -0.02809 5.32300 R12 2.81249 -0.00004 0.00000 0.00018 0.00076 2.81325 R13 2.06476 0.00000 0.00000 0.00019 0.00040 2.06517 R14 4.98328 0.00000 0.00000 -0.00702 -0.00720 4.97608 R15 4.10050 -0.00003 0.00000 -0.00762 -0.00792 4.09258 R16 4.83704 -0.00001 0.00000 -0.00627 -0.00637 4.83068 R17 5.35045 0.00002 0.00000 -0.01440 -0.01503 5.33542 R18 2.66414 -0.00005 0.00000 0.00015 0.00076 2.66490 R19 2.30651 -0.00004 0.00000 -0.00095 0.00015 2.30666 R20 5.35584 -0.00007 0.00000 -0.00379 -0.00407 5.35177 R21 4.56909 0.00002 0.00000 -0.01462 -0.01464 4.55444 R22 4.57520 0.00002 0.00000 -0.05102 -0.05093 4.52427 R23 4.98635 0.00004 0.00000 0.01596 0.01624 5.00259 R24 4.99963 0.00001 0.00000 -0.04537 -0.04504 4.95459 R25 4.57372 0.00000 0.00000 -0.00402 -0.00386 4.56986 R26 5.23461 -0.00004 0.00000 -0.12191 -0.12256 5.11205 R27 5.20077 -0.00003 0.00000 0.17649 0.17513 5.37589 R28 5.10331 0.00004 0.00000 -0.03886 -0.03820 5.06511 R29 5.08596 -0.00001 0.00000 0.09909 0.09911 5.18507 R30 2.63508 0.00009 0.00000 -0.00009 0.00011 2.63519 R31 2.08300 0.00001 0.00000 -0.00020 -0.00030 2.08269 R32 2.81509 0.00004 0.00000 -0.00106 -0.00097 2.81412 R33 2.63935 -0.00005 0.00000 -0.00068 -0.00042 2.63893 R34 2.07776 0.00000 0.00000 -0.00006 -0.00006 2.07769 R35 2.63506 0.00009 0.00000 0.00020 0.00061 2.63566 R36 2.07773 0.00000 0.00000 0.00014 0.00014 2.07787 R37 2.08293 0.00000 0.00000 0.00013 0.00049 2.08342 R38 2.81508 0.00003 0.00000 -0.00031 0.00008 2.81516 R39 2.12822 -0.00002 0.00000 -0.00006 -0.00006 2.12815 R40 2.12409 -0.00004 0.00000 0.00078 0.00107 2.12516 R41 2.87630 0.00001 0.00000 0.00110 0.00162 2.87792 R42 2.12427 -0.00004 0.00000 -0.00051 -0.00038 2.12389 R43 2.12822 -0.00003 0.00000 0.00017 0.00017 2.12839 A1 1.90361 -0.00003 0.00000 0.00240 0.00251 1.90612 A2 2.35323 -0.00001 0.00000 -0.00079 -0.00141 2.35183 A3 1.60877 0.00001 0.00000 -0.01445 -0.01522 1.59355 A4 2.02633 0.00004 0.00000 -0.00162 -0.00113 2.02521 A5 2.06089 -0.00003 0.00000 0.02323 0.02271 2.08361 A6 1.84519 -0.00001 0.00000 0.00246 0.00197 1.84716 A7 0.83271 0.00000 0.00000 -0.00958 -0.00959 0.82313 A8 1.86735 -0.00001 0.00000 -0.00212 -0.00220 1.86514 A9 2.10164 0.00000 0.00000 -0.00222 -0.00210 2.09954 A10 2.28782 0.00001 0.00000 0.02341 0.02288 2.31070 A11 1.56288 0.00000 0.00000 0.03901 0.03880 1.60168 A12 1.38607 -0.00001 0.00000 0.01259 0.01255 1.39862 A13 2.19853 0.00000 0.00000 -0.00013 -0.00003 2.19850 A14 1.87563 -0.00001 0.00000 0.00715 0.00676 1.88238 A15 1.57067 -0.00002 0.00000 -0.01154 -0.01156 1.55911 A16 2.31665 -0.00001 0.00000 0.00809 0.00715 2.32380 A17 1.58862 -0.00002 0.00000 0.02286 0.02278 1.61140 A18 1.30420 0.00002 0.00000 -0.03483 -0.03467 1.26954 A19 2.10082 0.00003 0.00000 -0.02337 -0.02351 2.07731 A20 0.86270 0.00002 0.00000 -0.00135 -0.00132 0.86138 A21 0.94534 0.00002 0.00000 0.00019 0.00036 0.94570 A22 0.83735 0.00001 0.00000 0.00352 0.00356 0.84091 A23 1.86695 0.00000 0.00000 0.00081 0.00109 1.86803 A24 2.19872 0.00000 0.00000 -0.00014 -0.00017 2.19855 A25 1.56582 -0.00001 0.00000 0.01143 0.01117 1.57699 A26 1.87495 0.00000 0.00000 -0.00573 -0.00616 1.86879 A27 2.31599 0.00000 0.00000 -0.00522 -0.00600 2.30999 A28 1.59250 0.00000 0.00000 -0.02241 -0.02271 1.56978 A29 2.10112 0.00000 0.00000 0.00088 0.00083 2.10195 A30 2.29014 0.00001 0.00000 0.00662 0.00605 2.29618 A31 1.57049 0.00000 0.00000 -0.01467 -0.01475 1.55573 A32 1.38605 -0.00001 0.00000 0.01451 0.01442 1.40047 A33 1.29915 0.00001 0.00000 0.01546 0.01576 1.31490 A34 2.09838 0.00002 0.00000 0.00715 0.00709 2.10547 A35 0.86202 0.00002 0.00000 0.00149 0.00168 0.86370 A36 0.94473 0.00002 0.00000 0.00302 0.00330 0.94803 A37 0.83749 0.00001 0.00000 0.00140 0.00162 0.83911 A38 1.90375 -0.00003 0.00000 0.00133 0.00119 1.90494 A39 2.35342 -0.00001 0.00000 -0.00150 -0.00185 2.35157 A40 1.60856 0.00001 0.00000 -0.01603 -0.01674 1.59183 A41 2.02601 0.00004 0.00000 0.00016 0.00063 2.02664 A42 2.06418 -0.00003 0.00000 -0.01230 -0.01266 2.05152 A43 1.84470 -0.00001 0.00000 0.01190 0.01171 1.85641 A44 0.83105 0.00000 0.00000 0.00101 0.00105 0.83210 A45 1.88297 0.00007 0.00000 -0.00243 -0.00269 1.88029 A46 1.76122 0.00004 0.00000 -0.03245 -0.03381 1.72742 A47 1.75625 0.00004 0.00000 0.01522 0.01400 1.77025 A48 0.85602 0.00001 0.00000 -0.00358 -0.00470 0.85133 A49 0.87232 0.00000 0.00000 -0.00462 -0.00465 0.86766 A50 2.15625 -0.00001 0.00000 -0.00018 -0.00054 2.15571 A51 1.48870 0.00001 0.00000 0.01825 0.01810 1.50680 A52 1.38763 0.00001 0.00000 -0.01505 -0.01508 1.37255 A53 1.41919 0.00000 0.00000 -0.01543 -0.01530 1.40389 A54 2.20250 0.00001 0.00000 -0.00694 -0.00771 2.19479 A55 2.10293 -0.00001 0.00000 0.00060 0.00068 2.10361 A56 2.08937 0.00000 0.00000 -0.00319 -0.00303 2.08634 A57 2.02178 0.00001 0.00000 0.00121 0.00110 2.02288 A58 1.57310 0.00001 0.00000 0.00143 0.00110 1.57420 A59 2.02124 0.00000 0.00000 0.00978 0.00987 2.03111 A60 1.81715 0.00001 0.00000 0.01434 0.01381 1.83096 A61 1.60408 0.00000 0.00000 0.01181 0.01210 1.61618 A62 2.06159 0.00000 0.00000 0.00000 -0.00012 2.06147 A63 2.10772 0.00000 0.00000 0.00087 0.00082 2.10855 A64 2.10128 0.00000 0.00000 -0.00055 -0.00042 2.10086 A65 1.57359 0.00001 0.00000 -0.00115 -0.00130 1.57229 A66 2.02227 0.00000 0.00000 -0.00012 -0.00006 2.02221 A67 1.82039 0.00001 0.00000 -0.01243 -0.01286 1.80754 A68 1.60607 0.00000 0.00000 -0.00311 -0.00278 1.60328 A69 2.06148 0.00000 0.00000 0.00044 0.00034 2.06182 A70 2.10126 0.00000 0.00000 -0.00031 -0.00029 2.10097 A71 2.10793 0.00000 0.00000 -0.00053 -0.00050 2.10743 A72 0.87095 0.00000 0.00000 0.00104 0.00121 0.87216 A73 2.15569 -0.00001 0.00000 0.00404 0.00368 2.15937 A74 1.49341 0.00001 0.00000 -0.01888 -0.01880 1.47461 A75 1.38397 0.00001 0.00000 0.01109 0.01089 1.39486 A76 1.41498 0.00001 0.00000 0.01476 0.01492 1.42990 A77 2.20078 0.00001 0.00000 0.00037 -0.00029 2.20049 A78 2.10285 -0.00001 0.00000 0.00069 0.00071 2.10356 A79 2.08877 0.00000 0.00000 0.00276 0.00289 2.09166 A80 2.02224 0.00001 0.00000 -0.00200 -0.00201 2.02023 A81 2.71762 0.00000 0.00000 -0.00220 -0.00256 2.71505 A82 1.42145 0.00000 0.00000 -0.01800 -0.01843 1.40302 A83 1.54945 0.00001 0.00000 0.01639 0.01610 1.56555 A84 1.87311 0.00001 0.00000 0.00193 0.00220 1.87532 A85 1.92368 -0.00001 0.00000 -0.00102 -0.00142 1.92226 A86 1.98117 0.00000 0.00000 0.00128 0.00087 1.98204 A87 1.85523 0.00000 0.00000 -0.00175 -0.00159 1.85364 A88 1.90517 -0.00001 0.00000 0.00016 0.00034 1.90551 A89 1.92054 0.00001 0.00000 -0.00072 -0.00049 1.92004 A90 1.86457 0.00000 0.00000 0.02352 0.02318 1.88775 A91 0.84233 0.00000 0.00000 0.00326 0.00274 0.84507 A92 1.95150 -0.00002 0.00000 0.05200 0.05283 2.00433 A93 2.19855 -0.00001 0.00000 -0.00565 -0.00642 2.19213 A94 1.55259 0.00001 0.00000 -0.01656 -0.01695 1.53564 A95 1.41974 0.00000 0.00000 0.00811 0.00760 1.42733 A96 2.71615 -0.00001 0.00000 0.00968 0.00968 2.72583 A97 1.98138 0.00000 0.00000 -0.00128 -0.00146 1.97992 A98 1.92398 -0.00002 0.00000 -0.00133 -0.00195 1.92202 A99 1.87333 0.00001 0.00000 -0.00048 -0.00031 1.87302 A100 1.92024 0.00001 0.00000 0.00204 0.00228 1.92252 A101 1.90515 -0.00001 0.00000 -0.00144 -0.00111 1.90404 A102 1.85478 0.00000 0.00000 0.00268 0.00277 1.85755 A103 1.86699 0.00000 0.00000 -0.00972 -0.01021 1.85678 A104 0.84405 0.00003 0.00000 -0.01315 -0.01342 0.83063 A105 1.96172 -0.00003 0.00000 -0.04141 -0.04071 1.92101 A106 2.19417 0.00002 0.00000 0.01595 0.01481 2.20897 D1 -0.01158 0.00000 0.00000 0.00903 0.00914 -0.00245 D2 -2.68303 0.00001 0.00000 0.01740 0.01714 -2.66589 D3 1.82867 -0.00002 0.00000 0.00339 0.00292 1.83159 D4 2.34471 -0.00001 0.00000 0.03374 0.03362 2.37833 D5 1.52107 -0.00002 0.00000 0.03772 0.03761 1.55869 D6 3.12567 0.00002 0.00000 0.00390 0.00448 3.13015 D7 0.45423 0.00003 0.00000 0.01226 0.01248 0.46671 D8 -1.31726 0.00000 0.00000 -0.00174 -0.00174 -1.31900 D9 -0.80122 0.00001 0.00000 0.02861 0.02896 -0.77226 D10 -1.62485 0.00000 0.00000 0.03259 0.03296 -1.59190 D11 -1.55676 0.00001 0.00000 -0.05460 -0.05417 -1.61093 D12 2.05498 0.00002 0.00000 -0.04624 -0.04616 2.00881 D13 0.28349 -0.00001 0.00000 -0.06024 -0.06039 0.22310 D14 0.79952 0.00000 0.00000 -0.02989 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0.00000 -0.03123 -0.03084 0.86872 D251 1.84076 0.00002 0.00000 -0.07205 -0.07383 1.76694 D252 -2.76036 0.00000 0.00000 -0.04992 -0.04968 -2.81005 D253 2.95988 0.00000 0.00000 -0.03034 -0.02938 2.93050 D254 -2.38210 0.00002 0.00000 -0.07116 -0.07237 -2.45447 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.146377 0.001800 NO RMS Displacement 0.020666 0.001200 NO Predicted change in Energy=-1.184990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443201 1.120182 -0.151424 2 6 0 0.334725 0.705648 -1.055344 3 6 0 0.330455 -0.704414 -1.077484 4 6 0 1.444263 -1.157634 -0.199834 5 1 0 0.011337 1.361303 -1.867714 6 1 0 -0.014774 -1.332352 -1.902596 7 8 0 2.083113 -0.030076 0.356185 8 8 0 1.896287 2.192114 0.217239 9 8 0 1.901084 -2.244474 0.116452 10 6 0 -1.397570 1.357047 0.067970 11 6 0 -2.292849 0.678016 -0.757847 12 6 0 -2.280312 -0.718196 -0.734572 13 6 0 -1.364611 -1.353773 0.103766 14 1 0 -1.244837 2.442671 -0.044943 15 1 0 -2.876225 1.216073 -1.518765 16 1 0 -2.858139 -1.291832 -1.473553 17 1 0 -1.190831 -2.439449 0.022485 18 6 0 -1.003561 -0.736576 1.410661 19 1 0 -1.732140 -1.121155 2.178471 20 1 0 0.012793 -1.089592 1.737918 21 6 0 -1.047323 0.785671 1.397811 22 1 0 -0.066349 1.204248 1.752303 23 1 0 -1.827242 1.138021 2.130013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489171 0.000000 3 C 2.329150 1.410241 0.000000 4 C 2.278331 2.331264 1.488707 0.000000 5 H 2.248116 1.092890 2.234610 3.343672 0.000000 6 H 3.347718 2.234598 1.092840 2.249159 2.694007 7 O 1.410762 2.364438 2.362615 1.410203 3.342741 8 O 1.220753 2.503503 3.538080 3.405743 2.930923 9 O 3.406218 3.539746 2.502828 1.220632 4.528762 10 C 2.859060 2.164948 2.923654 3.804123 2.394141 11 C 3.810687 2.644506 2.982449 4.200833 2.647255 12 C 4.193357 2.994769 2.633226 3.788339 3.295448 13 C 3.750918 2.910754 2.165703 2.832034 3.626514 14 H 2.997643 2.556008 3.667673 4.496382 2.463701 15 H 4.531695 3.284127 3.763747 5.103007 2.912193 16 H 5.105622 3.789354 3.266353 4.488991 3.927898 17 H 4.431630 3.657959 2.556284 2.938740 4.411776 18 C 3.445912 3.154711 2.823385 2.960207 4.022295 19 H 4.531534 4.250494 3.876753 3.968274 5.057067 20 H 3.240183 3.335991 2.859329 2.410108 4.359756 21 C 2.952073 2.816811 3.200891 3.540749 3.480770 22 H 2.431046 2.879642 3.436296 3.416324 3.624254 23 H 3.987615 3.873957 4.282319 4.626117 4.405910 6 7 8 9 10 6 H 0.000000 7 O 3.346512 0.000000 8 O 4.535164 2.234354 0.000000 9 O 2.928999 2.234762 4.437735 0.000000 10 C 3.609449 3.757970 3.401340 4.884099 0.000000 11 C 3.246792 4.570723 4.559841 5.185983 1.394482 12 C 2.621856 4.550026 5.178786 4.531869 2.393728 13 C 2.418266 3.701715 4.818677 3.385007 2.711256 14 H 4.383461 4.165409 3.161990 5.647317 1.102115 15 H 3.850934 5.446408 5.171386 6.121437 2.173481 16 H 2.875839 5.418113 6.131984 5.107431 3.395013 17 H 2.512909 4.078620 5.569524 3.099481 3.802392 18 C 3.508607 3.337458 4.290758 3.519332 2.518198 19 H 4.432726 4.366617 5.290526 4.325978 3.272252 20 H 3.648704 2.705178 4.077942 2.743819 3.280837 21 C 4.055227 3.398538 3.469391 4.417777 1.489168 22 H 4.449189 2.844800 2.680343 4.294238 2.152319 23 H 5.064555 4.449921 4.316768 5.421818 2.117690 11 12 13 14 15 11 C 0.000000 12 C 1.396461 0.000000 13 C 2.394195 1.394732 0.000000 14 H 2.172687 3.396892 3.801242 0.000000 15 H 1.099467 2.170591 3.394361 2.517562 0.000000 16 H 2.170735 1.099562 2.173108 4.311634 2.508378 17 H 3.397344 2.173204 1.102496 4.882884 4.310318 18 C 2.892363 2.496489 1.489719 3.504941 3.987637 19 H 3.489036 2.991436 2.119808 4.228698 4.521185 20 H 3.830048 3.392562 2.153482 4.151760 4.926307 21 C 2.491944 2.885989 2.520405 2.205946 3.469372 22 H 3.396333 3.844732 3.308569 2.480447 4.312242 23 H 2.961103 3.443350 3.244802 2.602256 3.797373 16 17 18 19 20 16 H 0.000000 17 H 2.516956 0.000000 18 C 3.473681 2.204967 0.000000 19 H 3.825478 2.584413 1.126170 0.000000 20 H 4.312389 2.492696 1.124586 1.799966 0.000000 21 C 3.979925 3.509061 1.522930 2.171265 2.180855 22 H 4.942738 4.187273 2.182174 2.892055 2.295250 23 H 4.466836 4.200593 2.170261 2.261696 2.915772 21 22 23 21 C 0.000000 22 H 1.123914 0.000000 23 H 1.126297 1.802164 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405900 1.155960 -0.242599 2 6 0 0.275221 0.690052 -1.092379 3 6 0 0.304359 -0.719783 -1.075148 4 6 0 1.460454 -1.121669 -0.227693 5 1 0 -0.093729 1.314458 -1.909937 6 1 0 -0.055730 -1.378969 -1.868942 7 8 0 2.091827 0.035898 0.272388 8 8 0 1.846129 2.248253 0.078853 9 8 0 1.954872 -2.188093 0.101294 10 6 0 -1.429756 1.333001 0.076667 11 6 0 -2.338145 0.609966 -0.695752 12 6 0 -2.290878 -0.784336 -0.634171 13 6 0 -1.329722 -1.374181 0.186523 14 1 0 -1.307684 2.418194 -0.072029 15 1 0 -2.962078 1.112294 -1.448882 16 1 0 -2.881480 -1.392188 -1.334701 17 1 0 -1.132762 -2.457414 0.128975 18 6 0 -0.935794 -0.711546 1.461278 19 1 0 -1.626007 -1.090762 2.266301 20 1 0 0.100208 -1.031341 1.759815 21 6 0 -1.016929 0.808280 1.407780 22 1 0 -0.033994 1.259512 1.713408 23 1 0 -1.777630 1.163279 2.158683 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239834 0.8741805 0.6703715 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 470.1706942623 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) = -0.503033555810E-01 A.U. after 15 cycles Convg = 0.6374D-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 0.000466637 0.000428126 0.000320778 2 6 -0.000098288 0.000840663 -0.000178236 3 6 -0.000568930 -0.000744508 0.000467269 4 6 0.000180832 -0.000150656 0.000210246 5 1 0.000719041 -0.000110875 -0.000467982 6 1 0.000628893 0.000071884 -0.000188650 7 8 -0.001849297 0.000286009 -0.001396324 8 8 -0.000325930 -0.000533357 -0.000017015 9 8 -0.000308264 0.000354326 0.000146545 10 6 0.001172321 -0.000108981 0.000438463 11 6 -0.000410274 -0.000757098 -0.000438563 12 6 -0.000090479 0.000605647 -0.000379880 13 6 0.001132936 -0.000091532 0.000177591 14 1 -0.000177446 0.000085161 0.000024349 15 1 -0.000055904 0.000056408 0.000073582 16 1 -0.000022660 -0.000040466 0.000070944 17 1 -0.000242654 0.000050683 -0.000053414 18 6 0.000124223 0.000308775 0.000580242 19 1 -0.000049568 0.000153257 -0.000130828 20 1 -0.000276791 0.000159463 0.000010607 21 6 -0.000133154 -0.000639485 0.000511571 22 1 -0.000015133 -0.000262576 0.000146960 23 1 0.000199889 0.000039133 0.000071748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849297 RMS 0.000475686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000550277 RMS 0.000111405 Search for a saddle point. Step number 9 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 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01684 0.00024 0.00100 0.00194 0.00209 Eigenvalues --- 0.00265 0.00296 0.00394 0.00475 0.00531 Eigenvalues --- 0.00636 0.00645 0.00701 0.00843 0.00893 Eigenvalues --- 0.00914 0.01054 0.01096 0.01319 0.01337 Eigenvalues --- 0.01428 0.01443 0.01660 0.01791 0.01961 Eigenvalues --- 0.01969 0.02197 0.02652 0.02937 0.02965 Eigenvalues --- 0.03102 0.03494 0.03768 0.04014 0.05122 Eigenvalues --- 0.05266 0.05637 0.05986 0.07278 0.10124 Eigenvalues --- 0.12696 0.13336 0.13642 0.19609 0.22300 Eigenvalues --- 0.23127 0.26189 0.26431 0.26803 0.27142 Eigenvalues --- 0.28456 0.29214 0.30635 0.33481 0.36662 Eigenvalues --- 0.37390 0.37846 0.38875 0.39321 0.43847 Eigenvalues --- 0.60328 0.99790 1.00822 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R11 1 0.31315 0.31204 0.21560 0.21419 0.17839 R17 R4 R20 R22 R25 1 0.17494 0.17445 0.17321 0.15197 0.14972 RFO step: Lambda0=1.234680870D-05 Lambda=-2.11616177D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01071253 RMS(Int)= 0.00019227 Iteration 2 RMS(Cart)= 0.00010248 RMS(Int)= 0.00010369 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81413 -0.00036 0.00000 -0.00194 -0.00176 2.81236 R2 2.66595 -0.00055 0.00000 -0.00261 -0.00236 2.66360 R3 2.30689 -0.00053 0.00000 -0.00045 -0.00033 2.30655 R4 5.40284 -0.00040 0.00000 -0.04619 -0.04649 5.35635 R5 4.59401 0.00018 0.00000 -0.01074 -0.01064 4.58337 R6 2.66497 0.00023 0.00000 -0.00025 -0.00017 2.66480 R7 2.06526 -0.00004 0.00000 -0.00069 -0.00060 2.06466 R8 4.09116 -0.00009 0.00000 0.01209 0.01220 4.10336 R9 4.99739 0.00005 0.00000 -0.01365 -0.01372 4.98367 R10 4.83015 -0.00001 0.00000 0.00952 0.00962 4.83977 R11 5.32300 0.00024 0.00000 0.03582 0.03564 5.35864 R12 2.81325 -0.00049 0.00000 -0.00189 -0.00160 2.81165 R13 2.06517 -0.00011 0.00000 -0.00070 -0.00065 2.06452 R14 4.97608 -0.00005 0.00000 -0.00622 -0.00625 4.96983 R15 4.09258 -0.00010 0.00000 0.00891 0.00885 4.10144 R16 4.83068 -0.00005 0.00000 0.00859 0.00852 4.83920 R17 5.33542 0.00015 0.00000 0.02493 0.02484 5.36026 R18 2.66490 -0.00039 0.00000 -0.00134 -0.00133 2.66357 R19 2.30666 -0.00035 0.00000 -0.00070 -0.00038 2.30628 R20 5.35177 -0.00044 0.00000 -0.02452 -0.02459 5.32718 R21 4.55444 0.00014 0.00000 -0.00023 -0.00018 4.55426 R22 4.52427 0.00019 0.00000 0.05214 0.05211 4.57638 R23 5.00259 0.00021 0.00000 0.00936 0.00941 5.01200 R24 4.95459 0.00005 0.00000 0.02709 0.02718 4.98177 R25 4.56986 0.00005 0.00000 0.02270 0.02273 4.59259 R26 5.11205 -0.00015 0.00000 0.03082 0.03083 5.14287 R27 5.37589 -0.00036 0.00000 -0.09553 -0.09592 5.27997 R28 5.06511 -0.00007 0.00000 -0.00028 -0.00010 5.06501 R29 5.18507 -0.00010 0.00000 -0.07151 -0.07167 5.11340 R30 2.63519 0.00042 0.00000 -0.00018 -0.00017 2.63502 R31 2.08269 0.00009 0.00000 0.00043 0.00030 2.08300 R32 2.81412 0.00014 0.00000 0.00128 0.00119 2.81531 R33 2.63893 -0.00038 0.00000 0.00050 0.00053 2.63946 R34 2.07769 0.00001 0.00000 -0.00002 -0.00002 2.07767 R35 2.63566 0.00028 0.00000 -0.00083 -0.00071 2.63495 R36 2.07787 -0.00001 0.00000 -0.00010 -0.00010 2.07777 R37 2.08342 -0.00005 0.00000 -0.00064 -0.00051 2.08290 R38 2.81516 0.00012 0.00000 0.00019 0.00030 2.81546 R39 2.12815 -0.00011 0.00000 -0.00012 -0.00012 2.12803 R40 2.12516 -0.00040 0.00000 -0.00105 -0.00101 2.12415 R41 2.87792 -0.00048 0.00000 -0.00224 -0.00217 2.87575 R42 2.12389 -0.00025 0.00000 0.00006 0.00001 2.12390 R43 2.12839 -0.00008 0.00000 -0.00017 -0.00017 2.12822 A1 1.90612 -0.00020 0.00000 -0.00320 -0.00304 1.90308 A2 2.35183 -0.00001 0.00000 0.00227 0.00213 2.35396 A3 1.59355 0.00005 0.00000 0.02016 0.02002 1.61356 A4 2.02521 0.00020 0.00000 0.00096 0.00094 2.02615 A5 2.08361 -0.00019 0.00000 -0.01594 -0.01610 2.06751 A6 1.84716 -0.00003 0.00000 -0.00562 -0.00579 1.84137 A7 0.82313 -0.00001 0.00000 0.00735 0.00731 0.83044 A8 1.86514 0.00000 0.00000 0.00189 0.00172 1.86686 A9 2.09954 -0.00002 0.00000 0.00113 0.00128 2.10082 A10 2.31070 0.00005 0.00000 -0.02270 -0.02280 2.28790 A11 1.60168 -0.00002 0.00000 -0.02717 -0.02726 1.57442 A12 1.39862 -0.00002 0.00000 -0.01674 -0.01673 1.38189 A13 2.19850 0.00000 0.00000 0.00001 0.00003 2.19853 A14 1.88238 -0.00008 0.00000 -0.00551 -0.00561 1.87678 A15 1.55911 -0.00010 0.00000 0.00341 0.00343 1.56254 A16 2.32380 -0.00006 0.00000 -0.00600 -0.00624 2.31756 A17 1.61140 -0.00010 0.00000 -0.01209 -0.01206 1.59934 A18 1.26954 0.00011 0.00000 0.02556 0.02557 1.29511 A19 2.07731 0.00015 0.00000 0.01899 0.01893 2.09624 A20 0.86138 0.00007 0.00000 0.00032 0.00029 0.86167 A21 0.94570 0.00007 0.00000 -0.00219 -0.00221 0.94349 A22 0.84091 0.00004 0.00000 -0.00420 -0.00424 0.83667 A23 1.86803 -0.00004 0.00000 -0.00028 -0.00017 1.86786 A24 2.19855 0.00002 0.00000 0.00021 0.00011 2.19867 A25 1.57699 -0.00002 0.00000 -0.00297 -0.00308 1.57390 A26 1.86879 -0.00001 0.00000 0.00446 0.00436 1.87315 A27 2.30999 -0.00002 0.00000 0.00387 0.00373 2.31372 A28 1.56978 -0.00004 0.00000 0.01183 0.01172 1.58151 A29 2.10195 -0.00002 0.00000 0.00015 0.00017 2.10212 A30 2.29618 0.00006 0.00000 -0.01548 -0.01561 2.28057 A31 1.55573 0.00002 0.00000 -0.00462 -0.00462 1.55111 A32 1.40047 -0.00002 0.00000 -0.01847 -0.01848 1.38199 A33 1.31490 0.00006 0.00000 0.00042 0.00051 1.31542 A34 2.10547 0.00010 0.00000 0.00315 0.00314 2.10862 A35 0.86370 0.00003 0.00000 -0.00073 -0.00068 0.86302 A36 0.94803 0.00006 0.00000 -0.00271 -0.00266 0.94538 A37 0.83911 0.00002 0.00000 -0.00299 -0.00293 0.83618 A38 1.90494 -0.00016 0.00000 -0.00218 -0.00219 1.90275 A39 2.35157 -0.00003 0.00000 0.00210 0.00212 2.35369 A40 1.59183 0.00004 0.00000 0.02149 0.02141 1.61324 A41 2.02664 0.00019 0.00000 0.00011 0.00009 2.02674 A42 2.05152 -0.00013 0.00000 0.00192 0.00188 2.05340 A43 1.85641 -0.00006 0.00000 -0.01205 -0.01207 1.84434 A44 0.83210 -0.00003 0.00000 0.00365 0.00368 0.83578 A45 1.88029 0.00040 0.00000 0.00387 0.00378 1.88407 A46 1.72742 0.00019 0.00000 0.02438 0.02415 1.75156 A47 1.77025 0.00016 0.00000 0.00124 0.00106 1.77131 A48 0.85133 -0.00007 0.00000 0.00515 0.00494 0.85627 A49 0.86766 -0.00004 0.00000 0.00303 0.00294 0.87060 A50 2.15571 -0.00008 0.00000 -0.00202 -0.00213 2.15357 A51 1.50680 0.00006 0.00000 -0.00761 -0.00768 1.49912 A52 1.37255 0.00012 0.00000 0.00968 0.00973 1.38228 A53 1.40389 0.00001 0.00000 0.00696 0.00698 1.41087 A54 2.19479 0.00008 0.00000 0.00747 0.00729 2.20208 A55 2.10361 -0.00009 0.00000 -0.00112 -0.00108 2.10253 A56 2.08634 -0.00001 0.00000 0.00130 0.00134 2.08768 A57 2.02288 0.00007 0.00000 0.00015 0.00009 2.02297 A58 1.57420 0.00007 0.00000 -0.00032 -0.00040 1.57379 A59 2.03111 -0.00001 0.00000 -0.00931 -0.00931 2.02181 A60 1.83096 0.00005 0.00000 -0.00687 -0.00698 1.82398 A61 1.61618 0.00000 0.00000 -0.00983 -0.00977 1.60641 A62 2.06147 -0.00004 0.00000 -0.00023 -0.00026 2.06121 A63 2.10855 0.00002 0.00000 -0.00044 -0.00044 2.10811 A64 2.10086 0.00004 0.00000 0.00061 0.00064 2.10150 A65 1.57229 0.00006 0.00000 0.00050 0.00052 1.57281 A66 2.02221 -0.00001 0.00000 -0.00452 -0.00453 2.01767 A67 1.80754 0.00005 0.00000 0.00546 0.00540 1.81294 A68 1.60328 0.00001 0.00000 -0.00347 -0.00339 1.59989 A69 2.06182 -0.00001 0.00000 -0.00007 -0.00009 2.06173 A70 2.10097 0.00002 0.00000 0.00055 0.00052 2.10149 A71 2.10743 -0.00001 0.00000 -0.00017 -0.00013 2.10730 A72 0.87216 -0.00007 0.00000 0.00131 0.00134 0.87350 A73 2.15937 -0.00011 0.00000 -0.00380 -0.00390 2.15547 A74 1.47461 0.00010 0.00000 0.00905 0.00912 1.48373 A75 1.39486 0.00010 0.00000 -0.00249 -0.00254 1.39232 A76 1.42990 0.00002 0.00000 -0.00591 -0.00587 1.42403 A77 2.20049 0.00004 0.00000 0.00417 0.00405 2.20454 A78 2.10356 -0.00009 0.00000 -0.00123 -0.00122 2.10234 A79 2.09166 0.00000 0.00000 -0.00105 -0.00103 2.09063 A80 2.02023 0.00007 0.00000 0.00140 0.00140 2.02163 A81 2.71505 -0.00003 0.00000 -0.00230 -0.00247 2.71259 A82 1.40302 -0.00005 0.00000 0.01304 0.01297 1.41599 A83 1.56555 0.00007 0.00000 -0.00676 -0.00679 1.55876 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0.86872 0.00012 0.00000 0.01630 0.01643 0.88515 D251 1.76694 -0.00007 0.00000 0.03664 0.03626 1.80320 D252 -2.81005 0.00001 0.00000 0.02510 0.02510 -2.78494 D253 2.93050 0.00008 0.00000 0.01519 0.01545 2.94595 D254 -2.45447 -0.00010 0.00000 0.03553 0.03528 -2.41919 Item Value Threshold Converged? Maximum Force 0.000550 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.079275 0.001800 NO RMS Displacement 0.010727 0.001200 NO Predicted change in Energy=-1.121068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428853 1.134122 -0.169396 2 6 0 0.332532 0.704591 -1.079579 3 6 0 0.331975 -0.705546 -1.086166 4 6 0 1.432375 -1.145705 -0.186661 5 1 0 0.011117 1.350237 -1.900277 6 1 0 0.001169 -1.343335 -1.909173 7 8 0 2.062247 -0.008890 0.358872 8 8 0 1.873400 2.210851 0.195074 9 8 0 1.881863 -2.226603 0.158403 10 6 0 -1.386252 1.353962 0.077618 11 6 0 -2.284105 0.682312 -0.751280 12 6 0 -2.274588 -0.714318 -0.736563 13 6 0 -1.363936 -1.356708 0.101459 14 1 0 -1.231399 2.439991 -0.029951 15 1 0 -2.866700 1.226891 -1.508131 16 1 0 -2.851808 -1.282627 -1.480045 17 1 0 -1.194345 -2.442335 0.014549 18 6 0 -1.008106 -0.747072 1.413504 19 1 0 -1.749619 -1.125675 2.171750 20 1 0 0.000186 -1.111375 1.751330 21 6 0 -1.034004 0.774461 1.404113 22 1 0 -0.046055 1.179018 1.755510 23 1 0 -1.804304 1.135225 2.142236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488237 0.000000 3 C 2.329804 1.410153 0.000000 4 C 2.279895 2.330355 1.487861 0.000000 5 H 2.247805 1.092571 2.234272 3.344575 0.000000 6 H 3.347073 2.234284 1.092495 2.248211 2.693605 7 O 1.409515 2.360109 2.359514 1.409501 3.340376 8 O 1.220576 2.503565 3.538777 3.406860 2.932448 9 O 3.406926 3.539057 2.502942 1.220430 4.531185 10 C 2.834460 2.171406 2.923743 3.776617 2.421718 11 C 3.785337 2.637246 2.980297 4.180032 2.652237 12 C 4.177785 2.987982 2.629918 3.772276 3.292578 13 C 3.751968 2.919213 2.170386 2.819023 3.636656 14 H 2.966763 2.561096 3.667988 4.469616 2.495903 15 H 4.500288 3.269791 3.760836 5.085031 2.907030 16 H 5.087488 3.774842 3.259545 4.477255 3.912149 17 H 4.439150 3.664917 2.560793 2.936221 4.416255 18 C 3.461681 3.181211 2.836529 2.945401 4.051996 19 H 4.548663 4.272748 3.888902 3.960757 5.080525 20 H 3.282154 3.379680 2.885510 2.410011 4.403850 21 C 2.944647 2.835671 3.202781 3.507224 3.513230 22 H 2.425414 2.899335 3.430687 3.370775 3.660241 23 H 3.974538 3.889937 4.286573 4.593746 4.436654 6 7 8 9 10 6 H 0.000000 7 O 3.342576 0.000000 8 O 4.534902 2.233773 0.000000 9 O 2.931219 2.234049 4.437613 0.000000 10 C 3.625973 3.718685 3.372445 4.848458 0.000000 11 C 3.265951 4.538830 4.529555 5.161841 1.394391 12 C 2.636237 4.528327 5.160462 4.512655 2.393703 13 C 2.430294 3.690746 4.818359 3.360829 2.710866 14 H 4.400483 4.122658 3.121366 5.612930 1.102275 15 H 3.871894 5.413628 5.132020 6.103507 2.173124 16 H 2.885709 5.399256 6.110484 5.097376 3.394962 17 H 2.517491 4.079903 5.576360 3.087117 3.801668 18 C 3.523400 3.329299 4.305457 3.480835 2.518319 19 H 4.445961 4.366241 5.307158 4.295727 3.265888 20 H 3.667845 2.721490 4.119229 2.705893 3.286550 21 C 4.066264 3.360496 3.460923 4.365828 1.489795 22 H 4.449089 2.794040 2.680289 4.226804 2.154543 23 H 5.081034 4.409037 4.298130 5.368921 2.117844 11 12 13 14 15 11 C 0.000000 12 C 1.396740 0.000000 13 C 2.394050 1.394357 0.000000 14 H 2.172082 3.396647 3.801284 0.000000 15 H 1.099457 2.171222 3.394711 2.516115 0.000000 16 H 2.171260 1.099511 2.172649 4.311193 2.509720 17 H 3.396689 2.171897 1.102226 4.882670 4.310284 18 C 2.890952 2.495564 1.489877 3.505823 3.985831 19 H 3.478304 2.983805 2.118546 4.222560 4.508210 20 H 3.833844 3.394387 2.154784 4.159564 4.930579 21 C 2.493384 2.887560 2.519453 2.206693 3.470537 22 H 3.396996 3.842071 3.301909 2.486557 4.313894 23 H 2.967790 3.453905 3.250912 2.597890 3.802928 16 17 18 19 20 16 H 0.000000 17 H 2.515138 0.000000 18 C 3.472561 2.205829 0.000000 19 H 3.817730 2.587556 1.126108 0.000000 20 H 4.313350 2.492944 1.124054 1.799660 0.000000 21 C 3.981757 3.507759 1.521782 2.170688 2.178643 22 H 4.939713 4.178961 2.179985 2.896031 2.290864 23 H 4.479307 4.206904 2.169798 2.261754 2.907956 21 22 23 21 C 0.000000 22 H 1.123917 0.000000 23 H 1.126206 1.800810 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412291 1.147614 -0.242183 2 6 0 0.286449 0.698463 -1.105661 3 6 0 0.298519 -0.711612 -1.097039 4 6 0 1.435976 -1.132147 -0.235022 5 1 0 -0.071516 1.332130 -1.920545 6 1 0 -0.057199 -1.361359 -1.900058 7 8 0 2.075533 0.016103 0.274077 8 8 0 1.860395 2.232158 0.093634 9 8 0 1.907986 -2.205187 0.104448 10 6 0 -1.393409 1.345633 0.108528 11 6 0 -2.315661 0.657019 -0.678611 12 6 0 -2.292846 -0.739225 -0.649227 13 6 0 -1.345463 -1.364307 0.160693 14 1 0 -1.252638 2.431710 -0.016496 15 1 0 -2.931284 1.188062 -1.418752 16 1 0 -2.892433 -1.320765 -1.364231 17 1 0 -1.169359 -2.449313 0.079137 18 6 0 -0.946073 -0.737062 1.451733 19 1 0 -1.655027 -1.113673 2.241459 20 1 0 0.077507 -1.088788 1.755164 21 6 0 -0.986196 0.783989 1.426945 22 1 0 0.010546 1.201020 1.736426 23 1 0 -1.731425 1.146197 2.189689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195267 0.8816206 0.6760475 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 470.6032672651 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) = -0.504042385941E-01 A.U. after 15 cycles Convg = 0.2519D-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 -0.000054115 0.000066084 -0.000051370 2 6 -0.000023766 0.000010937 -0.000076333 3 6 0.000063213 0.000122513 0.000060549 4 6 -0.000045551 0.000194119 -0.000035443 5 1 -0.000129203 0.000013333 0.000033317 6 1 -0.000073953 -0.000037895 0.000038238 7 8 0.000292820 0.000001984 0.000254771 8 8 -0.000008694 -0.000054545 -0.000052379 9 8 0.000102207 -0.000190997 0.000078413 10 6 -0.000092322 0.000033748 -0.000037859 11 6 -0.000014753 0.000092402 0.000103011 12 6 -0.000093630 -0.000058449 0.000036595 13 6 -0.000117050 -0.000005382 -0.000084693 14 1 0.000040288 -0.000064105 0.000043047 15 1 0.000014242 -0.000008654 -0.000012469 16 1 0.000007740 0.000020409 -0.000023641 17 1 0.000054508 -0.000050142 -0.000009647 18 6 0.000099700 -0.000213561 -0.000005441 19 1 -0.000095810 0.000075545 -0.000041956 20 1 0.000021764 -0.000134700 0.000000271 21 6 -0.000047817 0.000146385 -0.000176754 22 1 0.000064328 -0.000027328 -0.000050623 23 1 0.000035854 0.000068301 0.000010397 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292820 RMS 0.000089672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199472 RMS 0.000023306 Search for a saddle point. Step number 10 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01690 0.00008 0.00102 0.00194 0.00209 Eigenvalues --- 0.00277 0.00299 0.00394 0.00498 0.00544 Eigenvalues --- 0.00636 0.00645 0.00710 0.00843 0.00894 Eigenvalues --- 0.00915 0.01054 0.01106 0.01319 0.01337 Eigenvalues --- 0.01429 0.01444 0.01660 0.01793 0.01962 Eigenvalues --- 0.01970 0.02198 0.02652 0.02943 0.02967 Eigenvalues --- 0.03104 0.03495 0.03770 0.04014 0.05123 Eigenvalues --- 0.05272 0.05640 0.05995 0.07280 0.10139 Eigenvalues --- 0.12701 0.13339 0.13657 0.19627 0.22309 Eigenvalues --- 0.23139 0.26205 0.26447 0.26810 0.27154 Eigenvalues --- 0.28471 0.29231 0.30652 0.33486 0.36663 Eigenvalues --- 0.37391 0.37848 0.38875 0.39328 0.43870 Eigenvalues --- 0.60358 0.99840 1.00863 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R11 1 0.31332 0.31199 0.21573 0.21394 0.17832 R17 R4 R20 R22 R25 1 0.17523 0.17260 0.17250 0.15304 0.14981 RFO step: Lambda0=6.513829026D-08 Lambda=-7.20660724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01943607 RMS(Int)= 0.00069411 Iteration 2 RMS(Cart)= 0.00038058 RMS(Int)= 0.00035375 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00035375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81236 0.00006 0.00000 -0.00020 0.00017 2.81254 R2 2.66360 0.00012 0.00000 0.00067 0.00110 2.66469 R3 2.30655 -0.00005 0.00000 -0.00067 -0.00001 2.30654 R4 5.35635 0.00005 0.00000 -0.02075 -0.02103 5.33532 R5 4.58337 -0.00004 0.00000 -0.04234 -0.04234 4.54103 R6 2.66480 0.00001 0.00000 -0.00018 -0.00029 2.66451 R7 2.06466 0.00002 0.00000 0.00008 0.00029 2.06495 R8 4.10336 0.00000 0.00000 -0.00492 -0.00510 4.09827 R9 4.98367 0.00001 0.00000 -0.00358 -0.00371 4.97996 R10 4.83977 -0.00002 0.00000 -0.00649 -0.00645 4.83332 R11 5.35864 -0.00005 0.00000 -0.01212 -0.01276 5.34588 R12 2.81165 0.00011 0.00000 0.00155 0.00181 2.81346 R13 2.06452 0.00003 0.00000 0.00037 0.00054 2.06506 R14 4.96983 0.00003 0.00000 0.02641 0.02622 4.99604 R15 4.10144 0.00000 0.00000 -0.00079 -0.00090 4.10054 R16 4.83920 0.00001 0.00000 -0.00437 -0.00434 4.83485 R17 5.36026 -0.00004 0.00000 -0.01636 -0.01706 5.34321 R18 2.66357 0.00006 0.00000 0.00023 0.00099 2.66456 R19 2.30628 0.00020 0.00000 0.00027 0.00108 2.30736 R20 5.32718 0.00007 0.00000 0.04227 0.04178 5.36896 R21 4.55426 -0.00004 0.00000 0.01885 0.01885 4.57312 R22 4.57638 -0.00002 0.00000 0.00366 0.00379 4.58017 R23 5.01200 -0.00001 0.00000 -0.03170 -0.03144 4.98056 R24 4.98177 0.00001 0.00000 0.03222 0.03247 5.01424 R25 4.59259 -0.00003 0.00000 -0.03373 -0.03362 4.55897 R26 5.14287 0.00005 0.00000 0.14844 0.14744 5.29032 R27 5.27997 0.00003 0.00000 -0.14965 -0.15046 5.12951 R28 5.06501 -0.00003 0.00000 0.04936 0.04968 5.11469 R29 5.11340 0.00003 0.00000 -0.05980 -0.05932 5.05408 R30 2.63502 -0.00003 0.00000 -0.00016 0.00014 2.63516 R31 2.08300 -0.00004 0.00000 -0.00046 -0.00030 2.08270 R32 2.81531 -0.00004 0.00000 -0.00064 -0.00032 2.81498 R33 2.63946 0.00007 0.00000 0.00002 0.00026 2.63972 R34 2.07767 0.00000 0.00000 0.00013 0.00013 2.07780 R35 2.63495 0.00001 0.00000 0.00014 0.00036 2.63531 R36 2.07777 0.00000 0.00000 -0.00009 -0.00009 2.07768 R37 2.08290 0.00003 0.00000 0.00023 0.00031 2.08322 R38 2.81546 -0.00002 0.00000 -0.00052 -0.00036 2.81510 R39 2.12803 0.00001 0.00000 0.00021 0.00021 2.12824 R40 2.12415 0.00008 0.00000 -0.00016 0.00010 2.12425 R41 2.87575 0.00015 0.00000 0.00201 0.00255 2.87830 R42 2.12390 0.00003 0.00000 0.00028 0.00056 2.12446 R43 2.12822 0.00000 0.00000 -0.00017 -0.00017 2.12805 A1 1.90308 0.00004 0.00000 0.00101 0.00097 1.90405 A2 2.35396 0.00000 0.00000 -0.00089 -0.00121 2.35275 A3 1.61356 -0.00001 0.00000 -0.00487 -0.00554 1.60802 A4 2.02615 -0.00004 0.00000 -0.00013 0.00023 2.02638 A5 2.06751 0.00003 0.00000 -0.01311 -0.01341 2.05410 A6 1.84137 0.00001 0.00000 0.00568 0.00547 1.84684 A7 0.83044 0.00000 0.00000 0.00464 0.00468 0.83512 A8 1.86686 -0.00001 0.00000 0.00045 0.00058 1.86744 A9 2.10082 0.00001 0.00000 0.00182 0.00183 2.10265 A10 2.28790 0.00000 0.00000 -0.00322 -0.00368 2.28422 A11 1.57442 0.00000 0.00000 -0.02085 -0.02092 1.55350 A12 1.38189 0.00001 0.00000 0.00408 0.00397 1.38587 A13 2.19853 0.00000 0.00000 0.00090 0.00090 2.19943 A14 1.87678 0.00001 0.00000 -0.00366 -0.00398 1.87279 A15 1.56254 0.00001 0.00000 0.01237 0.01219 1.57473 A16 2.31756 0.00000 0.00000 -0.00293 -0.00362 2.31394 A17 1.59934 0.00001 0.00000 -0.01938 -0.01958 1.57976 A18 1.29511 -0.00001 0.00000 0.01641 0.01664 1.31175 A19 2.09624 -0.00002 0.00000 0.00936 0.00932 2.10556 A20 0.86167 -0.00001 0.00000 0.00114 0.00125 0.86291 A21 0.94349 -0.00001 0.00000 0.00227 0.00252 0.94601 A22 0.83667 -0.00001 0.00000 0.00097 0.00111 0.83778 A23 1.86786 0.00001 0.00000 -0.00118 -0.00114 1.86672 A24 2.19867 -0.00001 0.00000 0.00035 0.00044 2.19911 A25 1.57390 0.00000 0.00000 -0.01205 -0.01210 1.56180 A26 1.87315 0.00001 0.00000 0.00509 0.00467 1.87782 A27 2.31372 0.00002 0.00000 0.00630 0.00548 2.31920 A28 1.58151 0.00002 0.00000 0.02037 0.02019 1.60169 A29 2.10212 0.00001 0.00000 -0.00097 -0.00093 2.10119 A30 2.28057 0.00000 0.00000 0.01250 0.01198 2.29256 A31 1.55111 -0.00001 0.00000 0.02971 0.02957 1.58068 A32 1.38199 0.00000 0.00000 0.00341 0.00334 1.38533 A33 1.31542 -0.00002 0.00000 -0.02894 -0.02877 1.28664 A34 2.10862 -0.00002 0.00000 -0.01850 -0.01858 2.09004 A35 0.86302 0.00001 0.00000 -0.00177 -0.00170 0.86132 A36 0.94538 0.00000 0.00000 -0.00159 -0.00141 0.94397 A37 0.83618 0.00000 0.00000 0.00226 0.00237 0.83854 A38 1.90275 0.00002 0.00000 0.00143 0.00141 1.90417 A39 2.35369 0.00001 0.00000 -0.00017 -0.00070 2.35299 A40 1.61324 0.00000 0.00000 -0.00368 -0.00445 1.60879 A41 2.02674 -0.00003 0.00000 -0.00127 -0.00071 2.02602 A42 2.05340 0.00003 0.00000 0.01842 0.01798 2.07138 A43 1.84434 0.00001 0.00000 -0.00149 -0.00186 1.84248 A44 0.83578 0.00001 0.00000 -0.00657 -0.00659 0.82919 A45 1.88407 -0.00006 0.00000 -0.00166 -0.00185 1.88222 A46 1.75156 -0.00001 0.00000 0.02057 0.01931 1.77088 A47 1.77131 -0.00003 0.00000 -0.02313 -0.02428 1.74703 A48 0.85627 0.00002 0.00000 0.00310 0.00205 0.85832 A49 0.87060 0.00001 0.00000 0.00290 0.00304 0.87364 A50 2.15357 0.00002 0.00000 0.00700 0.00673 2.16031 A51 1.49912 -0.00001 0.00000 -0.01859 -0.01854 1.48058 A52 1.38228 -0.00002 0.00000 0.00694 0.00673 1.38901 A53 1.41087 0.00000 0.00000 0.01224 0.01243 1.42330 A54 2.20208 0.00000 0.00000 -0.00066 -0.00126 2.20082 A55 2.10253 0.00002 0.00000 0.00130 0.00131 2.10384 A56 2.08768 0.00000 0.00000 0.00252 0.00270 2.09038 A57 2.02297 -0.00001 0.00000 -0.00212 -0.00219 2.02078 A58 1.57379 -0.00001 0.00000 -0.00082 -0.00100 1.57279 A59 2.02181 0.00000 0.00000 -0.00122 -0.00113 2.02067 A60 1.82398 -0.00001 0.00000 -0.01144 -0.01184 1.81213 A61 1.60641 0.00000 0.00000 -0.00353 -0.00326 1.60315 A62 2.06121 0.00001 0.00000 0.00072 0.00066 2.06187 A63 2.10811 0.00000 0.00000 -0.00052 -0.00054 2.10757 A64 2.10150 -0.00001 0.00000 -0.00080 -0.00075 2.10075 A65 1.57281 -0.00001 0.00000 0.00111 0.00085 1.57366 A66 2.01767 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-2.14402 D234 2.06907 -0.00001 0.00000 0.04120 0.04143 2.11050 D235 -2.86408 0.00001 0.00000 0.03149 0.03116 -2.83292 D236 -2.10837 0.00002 0.00000 0.04417 0.04382 -2.06455 D237 2.00907 0.00000 0.00000 0.04418 0.04440 2.05347 D238 -0.02111 0.00000 0.00000 0.04604 0.04592 0.02481 D239 1.39140 0.00001 0.00000 0.02776 0.02703 1.41843 D240 2.14711 0.00002 0.00000 0.04044 0.03969 2.18680 D241 -0.01864 0.00001 0.00000 0.04045 0.04027 0.02163 D242 -2.04882 0.00001 0.00000 0.04230 0.04179 -2.00703 D243 -0.05180 0.00001 0.00000 0.03095 0.03137 -0.02043 D244 -0.60409 -0.00002 0.00000 0.01044 0.01090 -0.59319 D245 0.31395 0.00001 0.00000 0.05457 0.05369 0.36764 D246 -0.76056 0.00000 0.00000 0.04135 0.04183 -0.71873 D247 -1.31285 -0.00002 0.00000 0.02085 0.02137 -1.29148 D248 -0.39480 0.00000 0.00000 0.06497 0.06415 -0.33065 D249 1.43744 0.00001 0.00000 0.04259 0.04247 1.47991 D250 0.88515 -0.00002 0.00000 0.02209 0.02201 0.90716 D251 1.80320 0.00001 0.00000 0.06621 0.06479 1.86799 D252 -2.78494 0.00001 0.00000 0.04154 0.04185 -2.74310 D253 2.94595 -0.00001 0.00000 0.02104 0.02138 2.96733 D254 -2.41919 0.00001 0.00000 0.06516 0.06417 -2.35502 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.121181 0.001800 NO RMS Displacement 0.019430 0.001200 NO Predicted change in Energy=-5.171968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426088 1.160382 -0.197126 2 6 0 0.326783 0.700399 -1.088793 3 6 0 0.340321 -0.709353 -1.066199 4 6 0 1.442490 -1.118376 -0.152687 5 1 0 -0.013594 1.326535 -1.917134 6 1 0 0.022246 -1.367848 -1.878222 7 8 0 2.067561 0.035987 0.361995 8 8 0 1.867510 2.249575 0.132415 9 8 0 1.897211 -2.187624 0.222529 10 6 0 -1.376650 1.348028 0.086873 11 6 0 -2.285567 0.691246 -0.742007 12 6 0 -2.283907 -0.705627 -0.745192 13 6 0 -1.377954 -1.363297 0.086363 14 1 0 -1.213736 2.433737 -0.009861 15 1 0 -2.869051 1.248065 -1.489304 16 1 0 -2.863528 -1.260375 -1.496932 17 1 0 -1.212409 -2.448668 -0.012773 18 6 0 -1.028108 -0.770212 1.407355 19 1 0 -1.796922 -1.127587 2.148686 20 1 0 -0.037702 -1.167071 1.761210 21 6 0 -1.011876 0.752828 1.402797 22 1 0 -0.004961 1.128223 1.733035 23 1 0 -1.753749 1.132501 2.160169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488329 0.000000 3 C 2.330254 1.409998 0.000000 4 C 2.279250 2.330030 1.488819 0.000000 5 H 2.249160 1.092727 2.234768 3.348290 0.000000 6 H 3.344967 2.234634 1.092781 2.248733 2.694902 7 O 1.410095 2.361469 2.361912 1.410023 3.345318 8 O 1.220571 2.503025 3.538960 3.406614 2.931076 9 O 3.406935 3.539278 2.503999 1.221004 4.536370 10 C 2.823332 2.168709 2.917255 3.753410 2.423722 11 C 3.780657 2.635283 2.993671 4.185743 2.635598 12 C 4.188846 2.985076 2.643792 3.795717 3.264575 13 C 3.783116 2.923348 2.169911 2.841133 3.620867 14 H 2.936864 2.557685 3.661961 4.437730 2.510762 15 H 4.486160 3.267064 3.782932 5.096663 2.888396 16 H 5.094149 3.766868 3.279299 4.513197 3.871795 17 H 4.474471 3.666546 2.558495 2.972835 4.394987 18 C 3.510645 3.198310 2.827503 2.942585 4.059288 19 H 4.596241 4.281697 3.883067 3.973688 5.072856 20 H 3.375618 3.426779 2.889057 2.419989 4.443970 21 C 2.944405 2.828918 3.172121 3.456132 3.513922 22 H 2.403010 2.873291 3.366247 3.270821 3.655563 23 H 3.958407 3.882149 4.264623 4.542213 4.437363 6 7 8 9 10 6 H 0.000000 7 O 3.342550 0.000000 8 O 4.531381 2.234435 0.000000 9 O 2.932692 2.234483 4.438214 0.000000 10 C 3.632422 3.695907 3.367407 4.820519 0.000000 11 C 3.294975 4.538492 4.521178 5.168545 1.394466 12 C 2.653421 4.550948 5.170849 4.540325 2.394357 13 C 2.412505 3.729013 4.856748 3.380054 2.711325 14 H 4.412536 4.080979 3.090021 5.575749 1.102118 15 H 3.918400 5.409860 5.105684 6.119770 2.172922 16 H 2.912838 5.426951 6.112056 5.145967 3.394555 17 H 2.484441 4.131848 5.619651 3.129417 3.801553 18 C 3.500776 3.365397 4.373693 3.459821 2.520336 19 H 4.425278 4.413660 5.375745 4.298881 3.249057 20 H 3.645460 2.799515 4.237485 2.674502 3.304831 21 C 4.041258 3.328673 3.484966 4.301404 1.489624 22 H 4.390022 2.714420 2.706578 4.110320 2.153995 23 H 5.070948 4.363277 4.298041 5.301622 2.118304 11 12 13 14 15 11 C 0.000000 12 C 1.396878 0.000000 13 C 2.393973 1.394549 0.000000 14 H 2.172817 3.397291 3.801801 0.000000 15 H 1.099524 2.170946 3.394894 2.516871 0.000000 16 H 2.170893 1.099462 2.173556 4.310413 2.508457 17 H 3.397428 2.173187 1.102390 4.882407 4.311663 18 C 2.887356 2.492923 1.489685 3.508312 3.981601 19 H 3.450078 2.964749 2.117609 4.205052 4.475282 20 H 3.843480 3.397120 2.154041 4.181575 4.941180 21 C 2.495249 2.891195 2.518927 2.204951 3.472550 22 H 3.393811 3.833825 3.286991 2.490621 4.312870 23 H 2.983314 3.478635 3.266634 2.587250 3.817841 16 17 18 19 20 16 H 0.000000 17 H 2.518127 0.000000 18 C 3.470433 2.206342 0.000000 19 H 3.800764 2.599772 1.126216 0.000000 20 H 4.313871 2.483837 1.124106 1.801819 0.000000 21 C 3.986229 3.506227 1.523133 2.169933 2.182541 22 H 4.930466 4.159318 2.181044 2.910768 2.295700 23 H 4.509085 4.223683 2.171083 2.260529 2.896897 21 22 23 21 C 0.000000 22 H 1.124214 0.000000 23 H 1.126117 1.800201 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440961 1.130324 -0.234447 2 6 0 0.298230 0.713312 -1.091997 3 6 0 0.283663 -0.696573 -1.102314 4 6 0 1.412251 -1.148729 -0.242996 5 1 0 -0.061504 1.365499 -1.891556 6 1 0 -0.079556 -1.329232 -1.915937 7 8 0 2.080669 -0.019405 0.272765 8 8 0 1.917293 2.202511 0.102179 9 8 0 1.859295 -2.235305 0.089199 10 6 0 -1.343996 1.366164 0.165054 11 6 0 -2.298104 0.747218 -0.641865 12 6 0 -2.325286 -0.648949 -0.677166 13 6 0 -1.401054 -1.343836 0.102382 14 1 0 -1.162727 2.450457 0.086854 15 1 0 -2.898945 1.332969 -1.352385 16 1 0 -2.945291 -1.174207 -1.417784 17 1 0 -1.261881 -2.429588 -0.028141 18 6 0 -0.987430 -0.789263 1.421672 19 1 0 -1.733691 -1.148975 2.184604 20 1 0 0.007753 -1.213779 1.726648 21 6 0 -0.940086 0.732843 1.451421 22 1 0 0.086538 1.080452 1.749869 23 1 0 -1.643650 1.108920 2.246218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2214386 0.8796156 0.6741617 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 470.4944749997 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) = -0.503888310335E-01 A.U. after 15 cycles Convg = 0.5819D-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 0.000182694 0.000019975 0.000146644 2 6 0.000042412 -0.000002362 0.000143215 3 6 -0.000083265 -0.000284988 -0.000096655 4 6 0.000308873 -0.000656475 0.000213001 5 1 0.000263725 -0.000085071 -0.000006420 6 1 0.000237738 0.000098129 -0.000064954 7 8 -0.000739465 -0.000072015 -0.000679874 8 8 -0.000048509 -0.000145749 -0.000000755 9 8 -0.000370103 0.000940156 -0.000332177 10 6 0.000130771 -0.000169818 0.000045756 11 6 0.000213609 -0.000217578 -0.000185816 12 6 0.000334328 0.000163489 -0.000039110 13 6 0.000161940 0.000086222 0.000192628 14 1 -0.000128575 0.000149542 -0.000079630 15 1 -0.000034783 0.000028628 0.000047432 16 1 -0.000020884 -0.000046435 0.000064321 17 1 -0.000155711 0.000135153 0.000006332 18 6 -0.000156412 0.000664212 0.000018098 19 1 0.000154633 -0.000091224 0.000071114 20 1 -0.000158365 0.000278385 0.000051877 21 6 0.000038947 -0.000588689 0.000352006 22 1 -0.000154878 -0.000103150 0.000129040 23 1 -0.000018721 -0.000100340 0.000003927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940156 RMS 0.000260723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000892289 RMS 0.000078809 Search for a saddle point. Step number 11 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 4 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01698 0.00030 0.00100 0.00200 0.00210 Eigenvalues --- 0.00263 0.00301 0.00394 0.00507 0.00545 Eigenvalues --- 0.00636 0.00645 0.00712 0.00843 0.00894 Eigenvalues --- 0.00916 0.01054 0.01110 0.01319 0.01337 Eigenvalues --- 0.01429 0.01444 0.01660 0.01793 0.01962 Eigenvalues --- 0.01970 0.02198 0.02652 0.02946 0.02966 Eigenvalues --- 0.03104 0.03495 0.03769 0.04014 0.05123 Eigenvalues --- 0.05270 0.05638 0.05992 0.07280 0.10138 Eigenvalues --- 0.12699 0.13339 0.13656 0.19624 0.22310 Eigenvalues --- 0.23134 0.26197 0.26441 0.26807 0.27148 Eigenvalues --- 0.28465 0.29224 0.30648 0.33486 0.36664 Eigenvalues --- 0.37390 0.37847 0.38876 0.39331 0.43862 Eigenvalues --- 0.60350 0.99826 1.00854 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R11 1 -0.31385 -0.31196 -0.21645 -0.21369 -0.17783 R17 R20 R4 R22 R25 1 -0.17618 -0.17340 -0.17267 -0.15442 -0.15106 RFO step: Lambda0=1.721313900D-07 Lambda=-5.87140544D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00903813 RMS(Int)= 0.00015158 Iteration 2 RMS(Cart)= 0.00008241 RMS(Int)= 0.00007691 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81254 -0.00021 0.00000 -0.00044 -0.00036 2.81217 R2 2.66469 -0.00036 0.00000 -0.00098 -0.00090 2.66379 R3 2.30654 -0.00015 0.00000 -0.00034 -0.00021 2.30634 R4 5.33532 -0.00012 0.00000 0.00789 0.00783 5.34316 R5 4.54103 0.00012 0.00000 0.02371 0.02372 4.56475 R6 2.66451 -0.00012 0.00000 0.00030 0.00028 2.66479 R7 2.06495 -0.00011 0.00000 -0.00040 -0.00035 2.06461 R8 4.09827 0.00000 0.00000 0.00287 0.00284 4.10110 R9 4.97996 -0.00007 0.00000 -0.00276 -0.00279 4.97718 R10 4.83332 0.00006 0.00000 0.00523 0.00524 4.83857 R11 5.34588 0.00012 0.00000 0.00990 0.00977 5.35565 R12 2.81346 -0.00030 0.00000 -0.00118 -0.00113 2.81233 R13 2.06506 -0.00011 0.00000 -0.00044 -0.00041 2.06465 R14 4.99604 -0.00010 0.00000 -0.01601 -0.01606 4.97998 R15 4.10054 0.00001 0.00000 0.00127 0.00124 4.10178 R16 4.83485 -0.00003 0.00000 0.00389 0.00389 4.83875 R17 5.34321 0.00008 0.00000 0.01268 0.01253 5.35573 R18 2.66456 -0.00028 0.00000 -0.00104 -0.00086 2.66370 R19 2.30736 -0.00089 0.00000 -0.00117 -0.00098 2.30638 R20 5.36896 -0.00015 0.00000 -0.02003 -0.02014 5.34882 R21 4.57312 0.00014 0.00000 -0.00245 -0.00244 4.57068 R22 4.58017 0.00003 0.00000 0.00042 0.00045 4.58062 R23 4.98056 -0.00001 0.00000 0.01095 0.01101 4.99157 R24 5.01424 -0.00002 0.00000 -0.01637 -0.01631 4.99793 R25 4.55897 0.00007 0.00000 0.01957 0.01959 4.57856 R26 5.29032 -0.00012 0.00000 -0.06399 -0.06419 5.22612 R27 5.12951 -0.00010 0.00000 0.07190 0.07174 5.20125 R28 5.11469 0.00005 0.00000 -0.01986 -0.01980 5.09489 R29 5.05408 -0.00013 0.00000 0.03293 0.03303 5.08711 R30 2.63516 -0.00006 0.00000 -0.00031 -0.00023 2.63492 R31 2.08270 0.00010 0.00000 0.00022 0.00025 2.08295 R32 2.81498 0.00008 0.00000 0.00018 0.00026 2.81524 R33 2.63972 -0.00025 0.00000 -0.00036 -0.00030 2.63941 R34 2.07780 0.00000 0.00000 -0.00006 -0.00006 2.07774 R35 2.63531 -0.00013 0.00000 -0.00042 -0.00037 2.63495 R36 2.07768 -0.00001 0.00000 0.00004 0.00004 2.07772 R37 2.08322 -0.00008 0.00000 -0.00027 -0.00025 2.08297 R38 2.81510 0.00001 0.00000 0.00011 0.00013 2.81523 R39 2.12824 -0.00003 0.00000 -0.00009 -0.00009 2.12815 R40 2.12425 -0.00026 0.00000 -0.00030 -0.00025 2.12400 R41 2.87830 -0.00060 0.00000 -0.00239 -0.00228 2.87602 R42 2.12446 -0.00011 0.00000 -0.00047 -0.00041 2.12405 R43 2.12805 -0.00002 0.00000 0.00006 0.00006 2.12812 A1 1.90405 -0.00008 0.00000 -0.00075 -0.00076 1.90329 A2 2.35275 0.00000 0.00000 0.00087 0.00081 2.35356 A3 1.60802 0.00001 0.00000 0.00348 0.00335 1.61137 A4 2.02638 0.00007 0.00000 -0.00012 -0.00005 2.02633 A5 2.05410 -0.00006 0.00000 0.00614 0.00608 2.06018 A6 1.84684 -0.00001 0.00000 -0.00294 -0.00298 1.84386 A7 0.83512 -0.00001 0.00000 -0.00208 -0.00206 0.83306 A8 1.86744 0.00000 0.00000 -0.00017 -0.00014 1.86730 A9 2.10265 -0.00003 0.00000 -0.00097 -0.00097 2.10169 A10 2.28422 0.00000 0.00000 0.00156 0.00146 2.28568 A11 1.55350 0.00001 0.00000 0.00891 0.00889 1.56238 A12 1.38587 0.00001 0.00000 -0.00212 -0.00215 1.38372 A13 2.19943 0.00001 0.00000 -0.00069 -0.00069 2.19874 A14 1.87279 -0.00003 0.00000 0.00225 0.00219 1.87498 A15 1.57473 -0.00002 0.00000 -0.00529 -0.00533 1.56940 A16 2.31394 -0.00001 0.00000 0.00200 0.00186 2.31580 A17 1.57976 -0.00004 0.00000 0.00932 0.00928 1.58903 A18 1.31175 0.00001 0.00000 -0.00674 -0.00669 1.30506 A19 2.10556 0.00004 0.00000 -0.00374 -0.00374 2.10182 A20 0.86291 0.00000 0.00000 -0.00050 -0.00048 0.86244 A21 0.94601 0.00000 0.00000 -0.00121 -0.00115 0.94486 A22 0.83778 0.00003 0.00000 -0.00103 -0.00100 0.83678 A23 1.86672 -0.00002 0.00000 0.00044 0.00045 1.86717 A24 2.19911 0.00002 0.00000 -0.00041 -0.00039 2.19872 A25 1.56180 -0.00001 0.00000 0.00529 0.00529 1.56709 A26 1.87782 -0.00004 0.00000 -0.00240 -0.00250 1.87532 A27 2.31920 -0.00006 0.00000 -0.00284 -0.00303 2.31617 A28 1.60169 -0.00005 0.00000 -0.00966 -0.00969 1.59200 A29 2.10119 -0.00002 0.00000 0.00018 0.00018 2.10137 A30 2.29256 0.00000 0.00000 -0.00543 -0.00554 2.28702 A31 1.58068 0.00004 0.00000 -0.01399 -0.01402 1.56666 A32 1.38533 0.00003 0.00000 -0.00156 -0.00157 1.38376 A33 1.28664 0.00005 0.00000 0.01498 0.01501 1.30165 A34 2.09004 0.00005 0.00000 0.00983 0.00981 2.09985 A35 0.86132 -0.00004 0.00000 0.00082 0.00084 0.86216 A36 0.94397 -0.00002 0.00000 0.00045 0.00048 0.94445 A37 0.83854 -0.00001 0.00000 -0.00173 -0.00171 0.83684 A38 1.90417 -0.00004 0.00000 -0.00082 -0.00083 1.90334 A39 2.35299 -0.00001 0.00000 0.00078 0.00066 2.35365 A40 1.60879 -0.00002 0.00000 0.00277 0.00260 1.61139 A41 2.02602 0.00005 0.00000 0.00004 0.00017 2.02619 A42 2.07138 -0.00006 0.00000 -0.00872 -0.00883 2.06256 A43 1.84248 0.00000 0.00000 0.00107 0.00099 1.84347 A44 0.82919 -0.00005 0.00000 0.00289 0.00287 0.83206 A45 1.88222 0.00014 0.00000 0.00135 0.00131 1.88353 A46 1.77088 0.00000 0.00000 -0.00847 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-0.00001 0.00000 -0.01783 -0.01784 0.00331 D233 -2.14402 0.00004 0.00000 -0.01810 -0.01800 -2.16203 D234 2.11050 0.00002 0.00000 -0.01833 -0.01829 2.09221 D235 -2.83292 -0.00001 0.00000 -0.01338 -0.01346 -2.84638 D236 -2.06455 -0.00003 0.00000 -0.02034 -0.02042 -2.08497 D237 2.05347 0.00002 0.00000 -0.02061 -0.02059 2.03288 D238 0.02481 0.00000 0.00000 -0.02083 -0.02088 0.00393 D239 1.41843 -0.00003 0.00000 -0.01087 -0.01103 1.40740 D240 2.18680 -0.00005 0.00000 -0.01782 -0.01800 2.16880 D241 0.02163 0.00000 0.00000 -0.01810 -0.01816 0.00347 D242 -2.00703 -0.00002 0.00000 -0.01832 -0.01845 -2.02548 D243 -0.02043 -0.00001 0.00000 -0.01387 -0.01377 -0.03420 D244 -0.59319 0.00006 0.00000 -0.00381 -0.00374 -0.59693 D245 0.36764 -0.00005 0.00000 -0.02370 -0.02386 0.34379 D246 -0.71873 0.00001 0.00000 -0.01790 -0.01779 -0.73652 D247 -1.29148 0.00008 0.00000 -0.00785 -0.00776 -1.29925 D248 -0.33065 -0.00003 0.00000 -0.02773 -0.02788 -0.35853 D249 1.47991 0.00000 0.00000 -0.01822 -0.01824 1.46167 D250 0.90716 0.00007 0.00000 -0.00816 -0.00821 0.89894 D251 1.86799 -0.00004 0.00000 -0.02805 -0.02833 1.83966 D252 -2.74310 -0.00002 0.00000 -0.01803 -0.01796 -2.76106 D253 2.96733 0.00005 0.00000 -0.00797 -0.00793 2.95940 D254 -2.35502 -0.00006 0.00000 -0.02786 -0.02805 -2.38307 Item Value Threshold Converged? Maximum Force 0.000892 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.058690 0.001800 NO RMS Displacement 0.009043 0.001200 NO Predicted change in Energy=-3.204703D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426739 1.148345 -0.185533 2 6 0 0.328818 0.702165 -1.085561 3 6 0 0.336093 -0.707934 -1.076638 4 6 0 1.437647 -1.131161 -0.169857 5 1 0 -0.002678 1.337106 -1.910554 6 1 0 0.012948 -1.356641 -1.894229 7 8 0 2.064612 0.015278 0.358796 8 8 0 1.869520 2.231774 0.160379 9 8 0 1.890448 -2.205404 0.191472 10 6 0 -1.380612 1.350777 0.083611 11 6 0 -2.283057 0.687167 -0.746694 12 6 0 -2.277812 -0.709530 -0.741590 13 6 0 -1.371147 -1.360169 0.094383 14 1 0 -1.222385 2.436900 -0.017659 15 1 0 -2.865453 1.238582 -1.498784 16 1 0 -2.855614 -1.270767 -1.489934 17 1 0 -1.204709 -2.445814 0.001387 18 6 0 -1.019869 -0.759276 1.411540 19 1 0 -1.776651 -1.126866 2.160151 20 1 0 -0.021329 -1.140514 1.759236 21 6 0 -1.022756 0.762630 1.404750 22 1 0 -0.024357 1.150445 1.745593 23 1 0 -1.777900 1.134377 2.152933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488139 0.000000 3 C 2.330097 1.410146 0.000000 4 C 2.279586 2.330043 1.488218 0.000000 5 H 2.248235 1.092544 2.234361 3.346177 0.000000 6 H 3.345655 2.234368 1.092565 2.248125 2.693842 7 O 1.409617 2.360289 2.360357 1.409568 3.342285 8 O 1.220462 2.503164 3.538854 3.406596 2.931606 9 O 3.406581 3.538850 2.503305 1.220486 4.533411 10 C 2.827478 2.170210 2.920881 3.763886 2.423959 11 C 3.780234 2.633808 2.985819 4.181231 2.641423 12 C 4.181458 2.984245 2.635291 3.782761 3.275886 13 C 3.768178 2.921536 2.170569 2.830475 3.628742 14 H 2.950662 2.560459 3.666098 4.453088 2.506049 15 H 4.489507 3.265251 3.770547 5.089046 2.893914 16 H 5.088429 3.767836 3.267199 4.493794 3.888080 17 H 4.458412 3.666461 2.560554 2.956295 4.405778 18 C 3.489349 3.192222 2.834131 2.945929 4.057807 19 H 4.576081 4.279369 3.887929 3.969970 5.078264 20 H 3.334353 3.407483 2.890858 2.418698 4.427901 21 C 2.945810 2.834088 3.188466 3.481294 3.515937 22 H 2.415560 2.888100 3.398306 3.318453 3.660972 23 H 3.967156 3.887533 4.277056 4.568124 4.438968 6 7 8 9 10 6 H 0.000000 7 O 3.341798 0.000000 8 O 4.532659 2.233894 0.000000 9 O 2.931817 2.233777 4.437336 0.000000 10 C 3.630974 3.705247 3.368294 4.833000 0.000000 11 C 3.281101 4.536052 4.522442 5.163842 1.394342 12 C 2.644788 4.537934 5.163833 4.525774 2.393907 13 C 2.422872 3.710284 4.838216 3.370734 2.710984 14 H 4.408913 4.100039 3.103812 5.593250 1.102250 15 H 3.895735 5.408569 5.114608 6.110368 2.172858 16 H 2.898185 5.411132 6.108864 5.121111 3.394726 17 H 2.502468 4.107697 5.599642 3.110294 3.801553 18 C 3.514493 3.349959 4.342851 3.471282 2.519098 19 H 4.437730 4.393708 5.345475 4.299599 3.256927 20 H 3.660013 2.765545 4.183776 2.691982 3.295740 21 C 4.055521 3.344308 3.474493 4.332208 1.489760 22 H 4.419862 2.752381 2.696099 4.164552 2.154470 23 H 5.078565 4.385910 4.298631 5.334627 2.118198 11 12 13 14 15 11 C 0.000000 12 C 1.396717 0.000000 13 C 2.393862 1.394354 0.000000 14 H 2.172115 3.396767 3.801634 0.000000 15 H 1.099492 2.171130 3.394796 2.515824 0.000000 16 H 2.171113 1.099482 2.172947 4.310664 2.509384 17 H 3.396768 2.172152 1.102259 4.882783 4.310842 18 C 2.888912 2.494166 1.489755 3.507017 3.983415 19 H 3.463655 2.974127 2.118079 4.213133 4.490950 20 H 3.838687 3.395820 2.154528 4.171065 4.935973 21 C 2.494546 2.889498 2.518872 2.205964 3.471681 22 H 3.395267 3.837140 3.292950 2.489838 4.313417 23 H 2.977082 3.468165 3.259729 2.591647 3.811648 16 17 18 19 20 16 H 0.000000 17 H 2.516002 0.000000 18 C 3.471330 2.206152 0.000000 19 H 3.808935 2.593646 1.126170 0.000000 20 H 4.313612 2.488821 1.123974 1.800575 0.000000 21 C 3.984127 3.506658 1.521924 2.170065 2.179559 22 H 4.934260 4.167561 2.179374 2.903194 2.291002 23 H 4.496295 4.216096 2.170299 2.261254 2.900977 21 22 23 21 C 0.000000 22 H 1.123999 0.000000 23 H 1.126151 1.800304 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427159 1.138543 -0.237716 2 6 0 0.293063 0.706187 -1.098791 3 6 0 0.291205 -0.703957 -1.100359 4 6 0 1.423352 -1.141040 -0.238967 5 1 0 -0.065084 1.349408 -1.906040 6 1 0 -0.066933 -1.344431 -1.909821 7 8 0 2.077515 -0.002650 0.273887 8 8 0 1.889950 2.216479 0.099041 9 8 0 1.882255 -2.220850 0.097194 10 6 0 -1.366603 1.357009 0.138849 11 6 0 -2.304194 0.705455 -0.661520 12 6 0 -2.308134 -0.691246 -0.666731 13 6 0 -1.374933 -1.353946 0.129628 14 1 0 -1.205027 2.442820 0.039535 15 1 0 -2.910863 1.266222 -1.387038 16 1 0 -2.917540 -1.243134 -1.396735 17 1 0 -1.219417 -2.439913 0.022548 18 6 0 -0.970139 -0.765206 1.436876 19 1 0 -1.700559 -1.133515 2.210887 20 1 0 0.038238 -1.155453 1.743796 21 6 0 -0.963065 0.756696 1.441219 22 1 0 0.050074 1.135516 1.746864 23 1 0 -1.686903 1.127680 2.220093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200811 0.8807602 0.6753974 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 470.5557055510 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) = -0.504192116386E-01 A.U. after 14 cycles Convg = 0.8574D-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 -0.000047321 -0.000093979 -0.000014694 2 6 0.000026974 -0.000040848 0.000013329 3 6 -0.000010403 0.000007869 -0.000002482 4 6 -0.000074720 0.000043099 -0.000032153 5 1 0.000009816 0.000015926 -0.000020701 6 1 -0.000017407 -0.000008715 -0.000005360 7 8 0.000025274 0.000036622 0.000031267 8 8 0.000056100 0.000145791 0.000045505 9 8 0.000034009 -0.000117270 0.000022119 10 6 0.000005566 0.000028923 0.000010912 11 6 -0.000070261 0.000020245 -0.000012896 12 6 -0.000044022 -0.000035940 0.000001427 13 6 0.000024252 -0.000035049 0.000009516 14 1 0.000020207 0.000006546 -0.000008120 15 1 0.000001185 -0.000003163 -0.000007787 16 1 0.000001937 -0.000000365 -0.000005041 17 1 0.000015022 0.000015916 0.000004624 18 6 -0.000011266 -0.000064882 -0.000025116 19 1 0.000008596 -0.000024730 0.000001142 20 1 0.000023782 -0.000036699 -0.000014048 21 6 0.000022490 0.000096721 0.000012123 22 1 0.000020985 0.000056094 0.000004713 23 1 -0.000020796 -0.000012109 -0.000008279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145791 RMS 0.000038695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000134660 RMS 0.000012901 Search for a saddle point. Step number 12 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 4 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01719 0.00028 0.00102 0.00199 0.00210 Eigenvalues --- 0.00264 0.00302 0.00394 0.00520 0.00567 Eigenvalues --- 0.00640 0.00645 0.00708 0.00844 0.00894 Eigenvalues --- 0.00917 0.01054 0.01121 0.01323 0.01337 Eigenvalues --- 0.01430 0.01451 0.01660 0.01793 0.01962 Eigenvalues --- 0.01971 0.02198 0.02652 0.02948 0.02967 Eigenvalues --- 0.03106 0.03496 0.03770 0.04014 0.05123 Eigenvalues --- 0.05272 0.05640 0.05997 0.07280 0.10141 Eigenvalues --- 0.12701 0.13340 0.13657 0.19636 0.22315 Eigenvalues --- 0.23141 0.26205 0.26450 0.26812 0.27155 Eigenvalues --- 0.28472 0.29231 0.30657 0.33487 0.36666 Eigenvalues --- 0.37391 0.37848 0.38876 0.39336 0.43871 Eigenvalues --- 0.60368 0.99864 1.00879 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R11 1 0.31408 0.31191 0.21642 0.21369 0.17992 R17 R4 R20 R22 R25 1 0.17760 0.16990 0.16928 0.15775 0.15284 RFO step: Lambda0=7.720689019D-11 Lambda=-1.71844394D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00199558 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81217 0.00002 0.00000 0.00009 0.00009 2.81227 R2 2.66379 0.00002 0.00000 -0.00001 0.00000 2.66379 R3 2.30634 0.00013 0.00000 0.00013 0.00014 2.30648 R4 5.34316 0.00000 0.00000 0.00262 0.00262 5.34578 R5 4.56475 -0.00001 0.00000 0.00054 0.00054 4.56529 R6 2.66479 0.00003 0.00000 -0.00010 -0.00010 2.66469 R7 2.06461 0.00002 0.00000 0.00009 0.00009 2.06470 R8 4.10110 0.00000 0.00000 0.00055 0.00055 4.10165 R9 4.97718 0.00002 0.00000 0.00386 0.00385 4.98103 R10 4.83857 0.00000 0.00000 -0.00107 -0.00107 4.83749 R11 5.35565 0.00000 0.00000 -0.00079 -0.00080 5.35485 R12 2.81233 0.00000 0.00000 -0.00013 -0.00012 2.81220 R13 2.06465 0.00001 0.00000 0.00002 0.00003 2.06468 R14 4.97998 0.00001 0.00000 0.00000 -0.00001 4.97997 R15 4.10178 0.00000 0.00000 -0.00054 -0.00054 4.10124 R16 4.83875 0.00000 0.00000 -0.00142 -0.00142 4.83733 R17 5.35573 -0.00001 0.00000 -0.00099 -0.00099 5.35474 R18 2.66370 0.00006 0.00000 0.00013 0.00014 2.66384 R19 2.30638 0.00010 0.00000 0.00007 0.00008 2.30646 R20 5.34882 -0.00001 0.00000 -0.00497 -0.00498 5.34385 R21 4.57068 -0.00002 0.00000 -0.00664 -0.00664 4.56404 R22 4.58062 0.00001 0.00000 -0.00068 -0.00068 4.57994 R23 4.99157 0.00001 0.00000 0.00695 0.00695 4.99852 R24 4.99793 0.00000 0.00000 -0.00179 -0.00179 4.99614 R25 4.57856 0.00000 0.00000 0.00120 0.00120 4.57976 R26 5.22612 0.00001 0.00000 -0.01803 -0.01805 5.20808 R27 5.20125 0.00000 0.00000 0.01201 0.01200 5.21325 R28 5.09489 0.00002 0.00000 -0.00835 -0.00835 5.08654 R29 5.08711 0.00001 0.00000 0.00071 0.00072 5.08783 R30 2.63492 0.00004 0.00000 0.00009 0.00010 2.63502 R31 2.08295 0.00000 0.00000 -0.00003 -0.00003 2.08292 R32 2.81524 0.00000 0.00000 -0.00001 -0.00001 2.81523 R33 2.63941 0.00004 0.00000 0.00011 0.00011 2.63952 R34 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R35 2.63495 0.00003 0.00000 0.00006 0.00006 2.63501 R36 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R37 2.08297 -0.00001 0.00000 -0.00006 -0.00006 2.08291 R38 2.81523 0.00000 0.00000 -0.00001 0.00000 2.81523 R39 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R40 2.12400 0.00002 0.00000 0.00009 0.00009 2.12409 R41 2.87602 0.00011 0.00000 0.00049 0.00050 2.87652 R42 2.12405 0.00003 0.00000 0.00003 0.00003 2.12408 R43 2.12812 0.00000 0.00000 0.00003 0.00003 2.12815 A1 1.90329 -0.00001 0.00000 -0.00001 -0.00001 1.90328 A2 2.35356 0.00000 0.00000 0.00007 0.00007 2.35363 A3 1.61137 0.00001 0.00000 0.00073 0.00072 1.61209 A4 2.02633 0.00000 0.00000 -0.00006 -0.00006 2.02627 A5 2.06018 0.00000 0.00000 0.00116 0.00115 2.06133 A6 1.84386 0.00000 0.00000 -0.00023 -0.00023 1.84362 A7 0.83306 0.00001 0.00000 -0.00036 -0.00036 0.83270 A8 1.86730 0.00001 0.00000 -0.00005 -0.00005 1.86726 A9 2.10169 0.00000 0.00000 -0.00014 -0.00014 2.10154 A10 2.28568 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-0.00002 0.00000 -0.00543 -0.00543 -0.34006 D218 0.74405 0.00001 0.00000 -0.00383 -0.00383 0.74022 D219 1.30359 0.00002 0.00000 -0.00152 -0.00153 1.30207 D220 0.36976 -0.00001 0.00000 -0.00626 -0.00625 0.36351 D221 2.76868 0.00000 0.00000 -0.00412 -0.00412 2.76455 D222 -2.95497 0.00001 0.00000 -0.00182 -0.00182 -2.95679 D223 2.39438 -0.00002 0.00000 -0.00655 -0.00654 2.38784 D224 -1.45407 0.00000 0.00000 -0.00413 -0.00413 -1.45819 D225 -0.89453 0.00001 0.00000 -0.00182 -0.00182 -0.89635 D226 -1.82836 -0.00001 0.00000 -0.00656 -0.00654 -1.83491 D227 0.00187 0.00000 0.00000 -0.00232 -0.00232 -0.00045 D228 0.76328 0.00000 0.00000 -0.00277 -0.00277 0.76050 D229 -1.40206 0.00000 0.00000 -0.00315 -0.00314 -1.40520 D230 2.85218 0.00000 0.00000 -0.00355 -0.00354 2.84863 D231 -0.75810 0.00000 0.00000 -0.00345 -0.00345 -0.76155 D232 0.00331 0.00000 0.00000 -0.00391 -0.00391 -0.00060 D233 -2.16203 0.00000 0.00000 -0.00429 -0.00428 -2.16630 D234 2.09221 0.00000 0.00000 -0.00468 -0.00468 2.08753 D235 -2.84638 0.00000 0.00000 -0.00338 -0.00338 -2.84976 D236 -2.08497 0.00000 0.00000 -0.00384 -0.00384 -2.08881 D237 2.03288 0.00000 0.00000 -0.00422 -0.00421 2.02867 D238 0.00393 0.00000 0.00000 -0.00461 -0.00461 -0.00068 D239 1.40740 0.00000 0.00000 -0.00325 -0.00325 1.40415 D240 2.16880 0.00000 0.00000 -0.00370 -0.00371 2.16510 D241 0.00347 0.00000 0.00000 -0.00408 -0.00408 -0.00061 D242 -2.02548 0.00000 0.00000 -0.00448 -0.00448 -2.02996 D243 -0.03420 0.00000 0.00000 -0.00373 -0.00373 -0.03793 D244 -0.59693 0.00000 0.00000 -0.00224 -0.00223 -0.59916 D245 0.34379 0.00002 0.00000 -0.00583 -0.00584 0.33794 D246 -0.73652 -0.00001 0.00000 -0.00537 -0.00536 -0.74188 D247 -1.29925 -0.00001 0.00000 -0.00388 -0.00387 -1.30311 D248 -0.35853 0.00002 0.00000 -0.00747 -0.00748 -0.36601 D249 1.46167 -0.00001 0.00000 -0.00516 -0.00516 1.45651 D250 0.89894 -0.00001 0.00000 -0.00367 -0.00367 0.89528 D251 1.83966 0.00001 0.00000 -0.00726 -0.00728 1.83238 D252 -2.76106 0.00000 0.00000 -0.00520 -0.00519 -2.76625 D253 2.95940 -0.00001 0.00000 -0.00371 -0.00370 2.95570 D254 -2.38307 0.00002 0.00000 -0.00730 -0.00731 -2.39038 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.013469 0.001800 NO RMS Displacement 0.001996 0.001200 NO Predicted change in Energy=-8.588410D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427211 1.145787 -0.181878 2 6 0 0.329934 0.702772 -1.084333 3 6 0 0.335478 -0.707296 -1.078179 4 6 0 1.436339 -1.133818 -0.172207 5 1 0 0.000601 1.339822 -1.908629 6 1 0 0.010737 -1.354079 -1.896679 7 8 0 2.063817 0.010808 0.359950 8 8 0 1.870436 2.228000 0.167506 9 8 0 1.888252 -2.209455 0.186212 10 6 0 -1.381804 1.351357 0.082015 11 6 0 -2.284209 0.686196 -0.747176 12 6 0 -2.278059 -0.710550 -0.740311 13 6 0 -1.369764 -1.359580 0.095195 14 1 0 -1.223596 2.437315 -0.020874 15 1 0 -2.867155 1.236189 -1.499872 16 1 0 -2.856179 -1.273032 -1.487483 17 1 0 -1.202037 -2.445060 0.002941 18 6 0 -1.017078 -0.757179 1.411284 19 1 0 -1.771104 -1.126613 2.161761 20 1 0 -0.016818 -1.135928 1.756900 21 6 0 -1.024278 0.764975 1.404020 22 1 0 -0.027897 1.156518 1.746558 23 1 0 -1.782331 1.134321 2.150476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488188 0.000000 3 C 2.330054 1.410093 0.000000 4 C 2.279644 2.330058 1.488153 0.000000 5 H 2.248229 1.092592 2.234387 3.345953 0.000000 6 H 3.346083 2.234375 1.092579 2.248258 2.693947 7 O 1.409617 2.360321 2.360305 1.409641 3.342093 8 O 1.220534 2.503311 3.538897 3.406709 2.931805 9 O 3.406714 3.538885 2.503252 1.220527 4.533096 10 C 2.828863 2.170501 2.921158 3.765986 2.423601 11 C 3.782252 2.635848 2.985657 4.181570 2.645101 12 C 4.181729 2.986211 2.635288 3.781356 3.280440 13 C 3.765196 2.921225 2.170284 2.827842 3.630425 14 H 2.953091 2.559890 3.665677 4.455463 2.503351 15 H 4.492979 3.267811 3.769857 5.089174 2.898595 16 H 5.089471 3.770630 3.267149 4.491664 3.894299 17 H 4.454356 3.665781 2.559804 2.951451 4.407468 18 C 3.483389 3.189671 2.833606 2.944241 4.056465 19 H 4.570084 4.277632 3.887251 3.966755 5.078417 20 H 3.324200 3.402008 2.888859 2.415185 4.423318 21 C 2.944468 2.833666 3.190271 3.484902 3.514893 22 H 2.415848 2.889268 3.403671 3.327353 3.659891 23 H 3.967514 3.887401 4.277953 4.571558 4.438177 6 7 8 9 10 6 H 0.000000 7 O 3.342219 0.000000 8 O 4.533281 2.233914 0.000000 9 O 2.931752 2.233960 4.437531 0.000000 10 C 3.629571 3.707644 3.369402 4.835650 0.000000 11 C 3.278851 4.537313 4.524918 5.163860 1.394394 12 C 2.643843 4.536829 5.164225 4.523640 2.393941 13 C 2.423505 3.706418 4.834755 3.368270 2.710996 14 H 4.406460 4.103663 3.106820 5.596334 1.102234 15 H 3.892199 5.410636 5.119434 6.109767 2.172993 16 H 2.897105 5.409955 6.110409 5.117399 3.394779 17 H 2.503921 4.101774 5.595057 3.104672 3.801494 18 C 3.515013 3.344701 4.335437 3.471434 2.519108 19 H 4.438202 4.387125 5.337724 4.297235 3.258410 20 H 3.660190 2.755996 4.171800 2.692362 3.294695 21 C 4.056632 3.345920 3.471135 4.337410 1.489754 22 H 4.424677 2.758731 2.691681 4.175653 2.154467 23 H 5.078060 4.388749 4.297791 5.339696 2.118032 11 12 13 14 15 11 C 0.000000 12 C 1.396776 0.000000 13 C 2.393951 1.394386 0.000000 14 H 2.172287 3.396841 3.801480 0.000000 15 H 1.099486 2.171119 3.394766 2.516232 0.000000 16 H 2.171124 1.099488 2.172967 4.310794 2.509276 17 H 3.396843 2.172274 1.102229 4.882481 4.310761 18 C 2.889274 2.494316 1.489754 3.506924 3.983859 19 H 3.465757 2.975254 2.118028 4.214883 4.493519 20 H 3.838177 3.395618 2.154471 4.169516 4.935375 21 C 2.494250 2.889169 2.519150 2.206076 3.471431 22 H 3.395712 3.838449 3.295202 2.488765 4.313588 23 H 2.974742 3.464960 3.257903 2.593210 3.809496 16 17 18 19 20 16 H 0.000000 17 H 2.516187 0.000000 18 C 3.471490 2.206033 0.000000 19 H 3.809961 2.592806 1.126167 0.000000 20 H 4.313558 2.488964 1.124021 1.800422 0.000000 21 C 3.983732 3.506985 1.522188 2.170259 2.180122 22 H 4.935677 4.170152 2.180165 2.902387 2.292496 23 H 4.492576 4.214334 2.170204 2.260990 2.902752 21 22 23 21 C 0.000000 22 H 1.124016 0.000000 23 H 1.126169 1.800467 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424782 1.139917 -0.238663 2 6 0 0.292019 0.704926 -1.100252 3 6 0 0.292080 -0.705167 -1.099943 4 6 0 1.425035 -1.139726 -0.238448 5 1 0 -0.066002 1.346665 -1.908799 6 1 0 -0.066334 -1.347282 -1.908000 7 8 0 2.077032 0.000231 0.273885 8 8 0 1.885421 2.218938 0.097831 9 8 0 1.885958 -2.218592 0.098128 10 6 0 -1.371235 1.355337 0.133291 11 6 0 -2.307369 0.697140 -0.663428 12 6 0 -2.306621 -0.699636 -0.662379 13 6 0 -1.369686 -1.355658 0.135179 14 1 0 -1.212677 2.441087 0.028762 15 1 0 -2.916431 1.252515 -1.391075 16 1 0 -2.915158 -1.256760 -1.389132 17 1 0 -1.210009 -2.441391 0.032246 18 6 0 -0.964505 -0.760094 1.439211 19 1 0 -1.690779 -1.129694 2.216496 20 1 0 0.046695 -1.144168 1.744802 21 6 0 -0.965808 0.762093 1.438304 22 1 0 0.044518 1.148327 1.744042 23 1 0 -1.693266 1.131294 2.214675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201417 0.8809796 0.6754675 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 470.5707564543 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) = -0.504197195705E-01 A.U. after 11 cycles Convg = 0.9915D-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 0.000008369 0.000003248 -0.000014421 2 6 -0.000043487 0.000011513 -0.000009674 3 6 -0.000022212 -0.000006381 -0.000017658 4 6 0.000030568 0.000013855 -0.000007189 5 1 -0.000009669 -0.000007009 0.000014324 6 1 0.000007342 0.000002531 -0.000003809 7 8 0.000012464 -0.000017691 0.000012868 8 8 -0.000000816 0.000011059 -0.000004066 9 8 0.000009997 -0.000020266 0.000005277 10 6 0.000003647 -0.000017543 -0.000014818 11 6 0.000044914 -0.000005183 -0.000009184 12 6 0.000021914 0.000016511 -0.000012793 13 6 -0.000001838 0.000023187 -0.000005200 14 1 -0.000016090 0.000008225 0.000004680 15 1 -0.000000499 0.000003497 0.000003964 16 1 -0.000001312 -0.000002491 0.000002888 17 1 -0.000013404 -0.000016221 0.000002036 18 6 -0.000011650 0.000058020 0.000019258 19 1 0.000001781 0.000002513 0.000006403 20 1 -0.000006776 0.000023074 0.000007810 21 6 -0.000014033 -0.000062591 0.000008749 22 1 -0.000005098 -0.000028110 0.000004557 23 1 0.000005886 0.000006251 0.000005997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062591 RMS 0.000017387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055525 RMS 0.000004584 Search for a saddle point. Step number 13 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 4 5 6 7 8 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01813 0.00024 0.00107 0.00202 0.00215 Eigenvalues --- 0.00260 0.00306 0.00395 0.00527 0.00580 Eigenvalues --- 0.00644 0.00657 0.00709 0.00849 0.00897 Eigenvalues --- 0.00926 0.01054 0.01132 0.01324 0.01338 Eigenvalues --- 0.01430 0.01459 0.01660 0.01798 0.01961 Eigenvalues --- 0.01973 0.02198 0.02652 0.02952 0.02967 Eigenvalues --- 0.03107 0.03496 0.03770 0.04014 0.05124 Eigenvalues --- 0.05270 0.05640 0.05997 0.07280 0.10142 Eigenvalues --- 0.12700 0.13341 0.13660 0.19648 0.22320 Eigenvalues --- 0.23141 0.26206 0.26451 0.26814 0.27156 Eigenvalues --- 0.28475 0.29232 0.30664 0.33488 0.36669 Eigenvalues --- 0.37391 0.37848 0.38876 0.39342 0.43872 Eigenvalues --- 0.60370 0.99856 1.00863 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R11 1 0.31282 0.31222 0.21542 0.21378 0.18517 R17 R22 R20 R4 R25 1 0.18054 0.16399 0.16227 0.15820 0.15502 RFO step: Lambda0=1.033170084D-09 Lambda=-2.96194298D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033863 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 0.00001 0.00000 0.00001 0.00001 2.81228 R2 2.66379 0.00001 0.00000 0.00004 0.00004 2.66383 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 5.34578 0.00000 0.00000 -0.00005 -0.00005 5.34572 R5 4.56529 0.00000 0.00000 0.00124 0.00124 4.56653 R6 2.66469 0.00000 0.00000 0.00003 0.00003 2.66472 R7 2.06470 -0.00001 0.00000 -0.00003 -0.00003 2.06467 R8 4.10165 -0.00001 0.00000 -0.00019 -0.00019 4.10146 R9 4.98103 -0.00002 0.00000 -0.00162 -0.00162 4.97941 R10 4.83749 0.00000 0.00000 0.00073 0.00073 4.83822 R11 5.35485 0.00000 0.00000 0.00040 0.00040 5.35525 R12 2.81220 0.00002 0.00000 0.00008 0.00008 2.81228 R13 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R14 4.97997 -0.00001 0.00000 -0.00063 -0.00063 4.97934 R15 4.10124 0.00000 0.00000 0.00029 0.00029 4.10154 R16 4.83733 0.00000 0.00000 0.00095 0.00095 4.83828 R17 5.35474 0.00001 0.00000 0.00062 0.00062 5.35536 R18 2.66384 -0.00001 0.00000 -0.00002 -0.00002 2.66382 R19 2.30646 0.00001 0.00000 0.00001 0.00001 2.30648 R20 5.34385 0.00001 0.00000 0.00162 0.00162 5.34546 R21 4.56404 0.00001 0.00000 0.00214 0.00214 4.56617 R22 4.57994 -0.00001 0.00000 -0.00055 -0.00055 4.57939 R23 4.99852 -0.00001 0.00000 -0.00273 -0.00273 4.99579 R24 4.99614 0.00000 0.00000 -0.00056 -0.00056 4.99558 R25 4.57976 0.00000 0.00000 0.00009 0.00009 4.57985 R26 5.20808 0.00000 0.00000 0.00316 0.00316 5.21124 R27 5.21325 0.00000 0.00000 0.00014 0.00014 5.21339 R28 5.08654 0.00001 0.00000 0.00244 0.00244 5.08898 R29 5.08783 0.00002 0.00000 0.00212 0.00212 5.08994 R30 2.63502 -0.00001 0.00000 -0.00005 -0.00005 2.63497 R31 2.08292 0.00000 0.00000 0.00004 0.00004 2.08296 R32 2.81523 0.00001 0.00000 0.00002 0.00002 2.81525 R33 2.63952 -0.00002 0.00000 -0.00003 -0.00003 2.63950 R34 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R35 2.63501 -0.00001 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-0.00006 -0.00006 1.87664 D201 0.02363 0.00000 0.00000 -0.00026 -0.00026 0.02336 D202 -2.71101 0.00000 0.00000 -0.00011 -0.00011 -2.71112 D203 -2.60854 0.00000 0.00000 -0.00025 -0.00025 -2.60879 D204 -0.59547 0.00000 0.00000 -0.00020 -0.00020 -0.59567 D205 1.56824 0.00000 0.00000 -0.00051 -0.00051 1.56773 D206 -2.93485 0.00000 0.00000 0.00017 0.00017 -2.93468 D207 -0.92179 0.00000 0.00000 0.00022 0.00022 -0.92157 D208 1.24192 0.00000 0.00000 -0.00009 -0.00009 1.24184 D209 1.53276 0.00000 0.00000 0.00036 0.00036 1.53312 D210 -2.73736 0.00000 0.00000 0.00041 0.00041 -2.73695 D211 -0.57365 0.00000 0.00000 0.00010 0.00010 -0.57355 D212 -1.22007 0.00000 0.00000 0.00052 0.00052 -1.21955 D213 0.79299 0.00000 0.00000 0.00057 0.00057 0.79356 D214 2.95670 0.00001 0.00000 0.00027 0.00027 2.95697 D215 0.03666 0.00000 0.00000 0.00025 0.00025 0.03691 D216 0.59850 0.00000 0.00000 -0.00011 -0.00011 0.59839 D217 -0.34006 0.00000 0.00000 0.00060 0.00060 -0.33945 D218 0.74022 0.00000 0.00000 0.00016 0.00016 0.74038 D219 1.30207 0.00000 0.00000 -0.00021 -0.00021 1.30186 D220 0.36351 0.00000 0.00000 0.00051 0.00051 0.36402 D221 2.76455 0.00000 0.00000 0.00026 0.00026 2.76481 D222 -2.95679 0.00000 0.00000 -0.00010 -0.00010 -2.95689 D223 2.38784 0.00000 0.00000 0.00061 0.00061 2.38845 D224 -1.45819 0.00000 0.00000 0.00030 0.00030 -1.45789 D225 -0.89635 0.00000 0.00000 -0.00006 -0.00006 -0.89641 D226 -1.83491 -0.00001 0.00000 0.00065 0.00065 -1.83425 D227 -0.00045 0.00000 0.00000 0.00030 0.00030 -0.00015 D228 0.76050 0.00000 0.00000 0.00013 0.00013 0.76063 D229 -1.40520 0.00000 0.00000 0.00030 0.00030 -1.40490 D230 2.84863 0.00000 0.00000 0.00039 0.00039 2.84902 D231 -0.76155 0.00000 0.00000 0.00047 0.00047 -0.76108 D232 -0.00060 0.00000 0.00000 0.00030 0.00030 -0.00030 D233 -2.16630 0.00000 0.00000 0.00047 0.00048 -2.16583 D234 2.08753 0.00000 0.00000 0.00056 0.00056 2.08809 D235 -2.84976 0.00000 0.00000 0.00024 0.00024 -2.84952 D236 -2.08881 0.00000 0.00000 0.00007 0.00007 -2.08874 D237 2.02867 0.00000 0.00000 0.00024 0.00024 2.02891 D238 -0.00068 0.00000 0.00000 0.00033 0.00033 -0.00035 D239 1.40415 0.00000 0.00000 0.00028 0.00028 1.40443 D240 2.16510 0.00000 0.00000 0.00011 0.00011 2.16521 D241 -0.00061 0.00000 0.00000 0.00029 0.00029 -0.00032 D242 -2.02996 0.00000 0.00000 0.00037 0.00037 -2.02959 D243 -0.03793 0.00000 0.00000 0.00058 0.00058 -0.03736 D244 -0.59916 0.00000 0.00000 0.00061 0.00061 -0.59856 D245 0.33794 0.00000 0.00000 0.00078 0.00078 0.33872 D246 -0.74188 0.00000 0.00000 0.00087 0.00087 -0.74101 D247 -1.30311 0.00000 0.00000 0.00091 0.00091 -1.30221 D248 -0.36601 0.00000 0.00000 0.00108 0.00108 -0.36493 D249 1.45651 0.00001 0.00000 0.00075 0.00075 1.45726 D250 0.89528 0.00000 0.00000 0.00078 0.00078 0.89606 D251 1.83238 0.00001 0.00000 0.00095 0.00095 1.83333 D252 -2.76625 0.00000 0.00000 0.00081 0.00081 -2.76544 D253 2.95570 0.00000 0.00000 0.00084 0.00084 2.95654 D254 -2.39038 0.00000 0.00000 0.00102 0.00102 -2.38936 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002310 0.001800 NO RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-1.475799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427232 1.146032 -0.182523 2 6 0 0.329607 0.702579 -1.084350 3 6 0 0.335514 -0.707504 -1.077951 4 6 0 1.436853 -1.133564 -0.172275 5 1 0 -0.000269 1.339379 -1.908600 6 1 0 0.010879 -1.354504 -1.896319 7 8 0 2.064270 0.011313 0.359391 8 8 0 1.870388 2.228461 0.166284 9 8 0 1.889132 -2.209039 0.186194 10 6 0 -1.381679 1.351332 0.082376 11 6 0 -2.283698 0.686379 -0.747361 12 6 0 -2.277759 -0.710355 -0.740657 13 6 0 -1.370073 -1.359620 0.095303 14 1 0 -1.223729 2.437384 -0.020104 15 1 0 -2.866277 1.236600 -1.500175 16 1 0 -2.855645 -1.272713 -1.488103 17 1 0 -1.202866 -2.445220 0.003208 18 6 0 -1.017677 -0.757339 1.411544 19 1 0 -1.771873 -1.126723 2.161872 20 1 0 -0.017505 -1.136158 1.757341 21 6 0 -1.024413 0.764692 1.404351 22 1 0 -0.027766 1.155616 1.746827 23 1 0 -1.782150 1.134442 2.150925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488194 0.000000 3 C 2.330072 1.410111 0.000000 4 C 2.279639 2.330085 1.488194 0.000000 5 H 2.248218 1.092575 2.234381 3.345981 0.000000 6 H 3.346017 2.234384 1.092576 2.248231 2.693934 7 O 1.409636 2.360358 2.360349 1.409632 3.342134 8 O 1.220535 2.503278 3.538905 3.406726 2.931717 9 O 3.406730 3.538916 2.503278 1.220534 4.533131 10 C 2.828834 2.170398 2.921287 3.766122 2.423308 11 C 3.781709 2.634993 2.985376 4.181556 2.643659 12 C 4.181464 2.985442 2.634952 3.781601 3.279094 13 C 3.765686 2.921157 2.170440 2.828698 3.629957 14 H 2.953229 2.560278 3.666143 4.455729 2.503774 15 H 4.492063 3.266767 3.769521 5.089001 2.896788 16 H 5.088998 3.769698 3.266677 4.491804 3.892687 17 H 4.455222 3.666046 2.560307 2.952855 4.407316 18 C 3.484458 3.189987 2.833936 2.945292 4.056439 19 H 4.571200 4.277911 3.887580 3.967897 5.078285 20 H 3.325466 3.402447 2.889160 2.416315 4.423539 21 C 2.945191 2.833877 3.190390 3.485248 3.514937 22 H 2.416506 2.889380 3.403315 3.326921 3.660146 23 H 3.968028 3.887548 4.278190 4.571989 4.438112 6 7 8 9 10 6 H 0.000000 7 O 3.342169 0.000000 8 O 4.533181 2.233971 0.000000 9 O 2.931711 2.233973 4.437584 0.000000 10 C 3.629876 3.707688 3.369322 4.835828 0.000000 11 C 3.278778 4.537117 4.524289 5.164057 1.394369 12 C 2.643548 4.536973 5.163942 4.524168 2.393929 13 C 2.423554 3.707278 4.835282 3.369302 2.711008 14 H 4.407137 4.103751 3.106758 5.596581 1.102253 15 H 3.892143 5.410140 5.118287 6.109844 2.172939 16 H 2.896600 5.409946 6.109876 5.117899 3.394788 17 H 2.504205 4.103120 5.595960 3.106400 3.801584 18 C 3.515180 3.346079 4.336656 3.472529 2.519063 19 H 4.438356 4.388627 5.339072 4.298566 3.258422 20 H 3.660289 2.757669 4.173279 2.693482 3.294554 21 C 4.056753 3.346562 3.472074 4.337711 1.489766 22 H 4.424331 2.758807 2.692972 4.175042 2.154479 23 H 5.078384 4.389300 4.298455 5.340164 2.118092 11 12 13 14 15 11 C 0.000000 12 C 1.396762 0.000000 13 C 2.393931 1.394370 0.000000 14 H 2.172201 3.396828 3.801576 0.000000 15 H 1.099487 2.171142 3.394781 2.516040 0.000000 16 H 2.171143 1.099488 2.172936 4.310799 2.509365 17 H 3.396831 2.172207 1.102255 4.882704 4.310788 18 C 2.889291 2.494390 1.489770 3.506897 3.983870 19 H 3.465969 2.975561 2.118111 4.214777 4.493730 20 H 3.838073 3.395593 2.154471 4.169471 4.935271 21 C 2.494353 2.889239 2.519085 2.206059 3.471518 22 H 3.395642 3.838214 3.294803 2.489036 4.313551 23 H 2.975294 3.465566 3.258179 2.592848 3.810026 16 17 18 19 20 16 H 0.000000 17 H 2.516040 0.000000 18 C 3.471554 2.206048 0.000000 19 H 3.810275 2.592688 1.126166 0.000000 20 H 4.313536 2.489118 1.124021 1.800428 0.000000 21 C 3.983807 3.506933 1.522063 2.170250 2.179839 22 H 4.935427 4.169782 2.179847 2.902282 2.291820 23 H 4.493251 4.214526 2.170239 2.261214 2.902499 21 22 23 21 C 0.000000 22 H 1.124017 0.000000 23 H 1.126167 1.800446 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424858 1.139988 -0.238478 2 6 0 0.291949 0.704917 -1.099845 3 6 0 0.292239 -0.705194 -1.099707 4 6 0 1.425395 -1.139651 -0.238354 5 1 0 -0.066340 1.346674 -1.908236 6 1 0 -0.065920 -1.347260 -1.907912 7 8 0 2.077296 0.000347 0.273986 8 8 0 1.885429 2.219084 0.097869 9 8 0 1.886490 -2.218500 0.098070 10 6 0 -1.371092 1.355309 0.133814 11 6 0 -2.306720 0.697642 -0.663894 12 6 0 -2.306331 -0.699120 -0.663395 13 6 0 -1.370261 -1.355698 0.134694 14 1 0 -1.212639 2.441167 0.030055 15 1 0 -2.915175 1.253513 -1.391672 16 1 0 -2.914512 -1.255851 -1.390747 17 1 0 -1.211181 -2.441537 0.031670 18 6 0 -0.965641 -0.760667 1.439162 19 1 0 -1.692330 -1.130363 2.216013 20 1 0 0.045358 -1.144999 1.745090 21 6 0 -0.966325 0.761396 1.438741 22 1 0 0.044221 1.146821 1.744777 23 1 0 -1.693626 1.130851 2.215137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200573 0.8808408 0.6754081 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 470.5579899314 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) = -0.504198424849E-01 A.U. after 11 cycles Convg = 0.4681D-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 -0.000004057 -0.000001505 0.000000712 2 6 0.000012798 -0.000007070 -0.000004617 3 6 0.000008973 0.000009346 0.000002877 4 6 -0.000010424 0.000002071 0.000000464 5 1 0.000001390 0.000001088 -0.000004252 6 1 -0.000000325 -0.000000821 0.000000854 7 8 -0.000000228 0.000002187 0.000000055 8 8 0.000001872 -0.000002626 0.000001331 9 8 0.000001507 0.000002603 0.000001333 10 6 -0.000006502 0.000003152 0.000007582 11 6 -0.000008566 0.000004000 0.000006378 12 6 -0.000002603 -0.000006266 0.000005874 13 6 -0.000007331 -0.000004281 0.000004588 14 1 0.000004226 -0.000003318 -0.000000518 15 1 0.000000520 -0.000000853 -0.000001262 16 1 0.000000742 0.000001028 -0.000001136 17 1 0.000003537 0.000004204 -0.000001847 18 6 0.000003948 -0.000012591 -0.000005509 19 1 -0.000002433 0.000001698 -0.000002343 20 1 0.000000896 -0.000002943 -0.000001782 21 6 0.000000525 0.000008180 -0.000005021 22 1 0.000001689 0.000002525 -0.000002893 23 1 -0.000000153 0.000000194 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012798 RMS 0.000004533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007342 RMS 0.000000968 Search for a saddle point. Step number 14 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 4 5 6 7 8 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01793 0.00007 0.00106 0.00203 0.00220 Eigenvalues --- 0.00267 0.00311 0.00395 0.00544 0.00579 Eigenvalues --- 0.00650 0.00673 0.00707 0.00853 0.00900 Eigenvalues --- 0.00928 0.01056 0.01126 0.01328 0.01339 Eigenvalues --- 0.01430 0.01461 0.01659 0.01796 0.01961 Eigenvalues --- 0.01974 0.02198 0.02652 0.02951 0.02967 Eigenvalues --- 0.03107 0.03496 0.03770 0.04014 0.05124 Eigenvalues --- 0.05270 0.05640 0.05997 0.07280 0.10141 Eigenvalues --- 0.12700 0.13340 0.13658 0.19650 0.22323 Eigenvalues --- 0.23141 0.26207 0.26452 0.26814 0.27156 Eigenvalues --- 0.28475 0.29231 0.30663 0.33487 0.36669 Eigenvalues --- 0.37391 0.37848 0.38876 0.39341 0.43873 Eigenvalues --- 0.60371 0.99852 1.00858 Eigenvectors required to have negative eigenvalues: R15 R8 R10 R16 R11 1 0.31264 0.31200 0.21772 0.21644 0.18453 R17 R20 R4 R22 R25 1 0.18145 0.16786 0.16079 0.15960 0.15477 RFO step: Lambda0=1.611212214D-09 Lambda=-5.68263816D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072765 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81228 0.00000 0.00000 -0.00004 -0.00004 2.81224 R2 2.66383 0.00000 0.00000 -0.00002 -0.00002 2.66381 R3 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30646 R4 5.34572 0.00000 0.00000 -0.00077 -0.00077 5.34495 R5 4.56653 0.00000 0.00000 -0.00147 -0.00147 4.56506 R6 2.66472 0.00000 0.00000 0.00000 0.00000 2.66473 R7 2.06467 0.00000 0.00000 0.00002 0.00002 2.06468 R8 4.10146 0.00000 0.00000 0.00000 0.00000 4.10146 R9 4.97941 0.00000 0.00000 0.00017 0.00017 4.97958 R10 4.83822 0.00000 0.00000 -0.00039 -0.00039 4.83784 R11 5.35525 0.00000 0.00000 -0.00016 -0.00016 5.35510 R12 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R13 2.06467 0.00000 0.00000 0.00002 0.00002 2.06469 R14 4.97934 0.00000 0.00000 0.00081 0.00081 4.98015 R15 4.10154 0.00000 0.00000 -0.00020 -0.00020 4.10134 R16 4.83828 0.00000 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0.00110 -0.33985 D183 0.87216 0.00000 0.00000 0.00036 0.00036 0.87252 D184 -2.10098 0.00000 0.00000 0.00038 0.00038 -2.10060 D185 0.34052 0.00000 0.00000 0.00106 0.00106 0.34159 D186 -0.00028 0.00000 0.00000 0.00145 0.00145 0.00117 D187 1.21283 0.00000 0.00000 0.00071 0.00071 1.21353 D188 -1.76031 0.00000 0.00000 0.00072 0.00072 -1.75959 D189 -0.87240 0.00000 0.00000 0.00083 0.00083 -0.87157 D190 -1.21320 0.00000 0.00000 0.00121 0.00121 -1.21199 D191 -0.00009 0.00000 0.00000 0.00047 0.00047 0.00038 D192 -2.97324 0.00000 0.00000 0.00049 0.00049 -2.97275 D193 2.10079 0.00000 0.00000 0.00061 0.00061 2.10140 D194 1.75998 0.00000 0.00000 0.00099 0.00099 1.76097 D195 2.97309 0.00000 0.00000 0.00025 0.00025 2.97334 D196 -0.00005 0.00000 0.00000 0.00027 0.00027 0.00022 D197 -1.09585 0.00000 0.00000 0.00092 0.00092 -1.09493 D198 -2.94912 0.00000 0.00000 0.00015 0.00015 -2.94897 D199 0.59958 0.00000 0.00000 0.00026 0.00026 0.59984 D200 1.87664 0.00000 0.00000 0.00090 0.00090 1.87754 D201 0.02336 0.00000 0.00000 0.00013 0.00013 0.02349 D202 -2.71112 0.00000 0.00000 0.00023 0.00023 -2.71088 D203 -2.60879 0.00000 0.00000 -0.00162 -0.00162 -2.61041 D204 -0.59567 0.00000 0.00000 -0.00150 -0.00150 -0.59718 D205 1.56773 0.00000 0.00000 -0.00145 -0.00145 1.56629 D206 -2.93468 0.00000 0.00000 -0.00044 -0.00043 -2.93512 D207 -0.92157 0.00000 0.00000 -0.00032 -0.00032 -0.92188 D208 1.24184 0.00000 0.00000 -0.00026 -0.00026 1.24158 D209 1.53312 0.00000 0.00000 -0.00152 -0.00152 1.53160 D210 -2.73695 0.00000 0.00000 -0.00140 -0.00140 -2.73835 D211 -0.57355 0.00000 0.00000 -0.00134 -0.00134 -0.57489 D212 -1.21955 0.00000 0.00000 -0.00141 -0.00141 -1.22096 D213 0.79356 0.00000 0.00000 -0.00129 -0.00129 0.79227 D214 2.95697 0.00000 0.00000 -0.00123 -0.00123 2.95574 D215 0.03691 0.00000 0.00000 0.00121 0.00121 0.03812 D216 0.59839 0.00000 0.00000 0.00047 0.00047 0.59886 D217 -0.33945 0.00000 0.00000 0.00200 0.00200 -0.33745 D218 0.74038 0.00000 0.00000 0.00172 0.00172 0.74210 D219 1.30186 0.00000 0.00000 0.00098 0.00097 1.30283 D220 0.36402 0.00000 0.00000 0.00251 0.00251 0.36653 D221 2.76481 0.00000 0.00000 0.00173 0.00173 2.76654 D222 -2.95689 0.00000 0.00000 0.00098 0.00098 -2.95591 D223 2.38845 0.00000 0.00000 0.00252 0.00252 2.39097 D224 -1.45789 0.00000 0.00000 0.00174 0.00174 -1.45615 D225 -0.89641 0.00000 0.00000 0.00099 0.00099 -0.89542 D226 -1.83425 0.00000 0.00000 0.00252 0.00253 -1.83173 D227 -0.00015 0.00000 0.00000 0.00080 0.00080 0.00065 D228 0.76063 0.00000 0.00000 0.00128 0.00128 0.76191 D229 -1.40490 0.00000 0.00000 0.00131 0.00131 -1.40359 D230 2.84902 0.00000 0.00000 0.00141 0.00141 2.85043 D231 -0.76108 0.00000 0.00000 0.00113 0.00113 -0.75995 D232 -0.00030 0.00000 0.00000 0.00160 0.00160 0.00130 D233 -2.16583 0.00000 0.00000 0.00164 0.00164 -2.16419 D234 2.08809 0.00000 0.00000 0.00174 0.00174 2.08983 D235 -2.84952 0.00000 0.00000 0.00130 0.00130 -2.84822 D236 -2.08874 0.00000 0.00000 0.00178 0.00178 -2.08697 D237 2.02891 0.00000 0.00000 0.00181 0.00181 2.03073 D238 -0.00035 0.00000 0.00000 0.00191 0.00191 0.00156 D239 1.40443 0.00000 0.00000 0.00118 0.00118 1.40561 D240 2.16521 0.00000 0.00000 0.00166 0.00166 2.16687 D241 -0.00032 0.00000 0.00000 0.00169 0.00169 0.00137 D242 -2.02959 0.00000 0.00000 0.00179 0.00179 -2.02780 D243 -0.03736 0.00000 0.00000 0.00118 0.00118 -0.03618 D244 -0.59856 0.00000 0.00000 0.00043 0.00043 -0.59812 D245 0.33872 0.00000 0.00000 0.00199 0.00199 0.34071 D246 -0.74101 0.00000 0.00000 0.00164 0.00164 -0.73937 D247 -1.30221 0.00000 0.00000 0.00089 0.00089 -1.30132 D248 -0.36493 0.00000 0.00000 0.00245 0.00245 -0.36248 D249 1.45726 0.00000 0.00000 0.00164 0.00164 1.45890 D250 0.89606 0.00000 0.00000 0.00089 0.00089 0.89695 D251 1.83333 0.00000 0.00000 0.00245 0.00245 1.83579 D252 -2.76544 0.00000 0.00000 0.00162 0.00162 -2.76382 D253 2.95654 0.00000 0.00000 0.00087 0.00087 2.95741 D254 -2.38936 0.00000 0.00000 0.00243 0.00243 -2.38693 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004743 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-2.761652D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427138 1.147039 -0.183606 2 6 0 0.329464 0.702498 -1.084805 3 6 0 0.335755 -0.707580 -1.077267 4 6 0 1.437037 -1.132540 -0.171014 5 1 0 -0.000926 1.338506 -1.909472 6 1 0 0.011724 -1.355278 -1.895333 7 8 0 2.064408 0.012968 0.359363 8 8 0 1.870234 2.229863 0.164025 9 8 0 1.889436 -2.207548 0.188704 10 6 0 -1.381318 1.351076 0.082754 11 6 0 -2.283817 0.686656 -0.746920 12 6 0 -2.278073 -0.710078 -0.740912 13 6 0 -1.370475 -1.359864 0.094762 14 1 0 -1.222995 2.437094 -0.019429 15 1 0 -2.866501 1.237314 -1.499337 16 1 0 -2.856017 -1.271957 -1.488669 17 1 0 -1.203264 -2.445394 0.002092 18 6 0 -1.018470 -0.758216 1.411362 19 1 0 -1.773791 -1.126819 2.160944 20 1 0 -0.019021 -1.138182 1.757936 21 6 0 -1.023596 0.763870 1.404342 22 1 0 -0.026224 1.153666 1.746013 23 1 0 -1.780213 1.134378 2.151663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488175 0.000000 3 C 2.330098 1.410113 0.000000 4 C 2.279635 2.330042 1.488189 0.000000 5 H 2.248253 1.092584 2.234365 3.346048 0.000000 6 H 3.345893 2.234359 1.092584 2.248200 2.693851 7 O 1.409626 2.360318 2.360368 1.409639 3.342195 8 O 1.220529 2.503276 3.538927 3.406709 2.931748 9 O 3.406697 3.538885 2.503300 1.220534 4.533245 10 C 2.828428 2.170397 2.920968 3.765085 2.423758 11 C 3.781596 2.635082 2.985830 4.181614 2.643487 12 C 4.181873 2.985445 2.635382 3.782234 3.278357 13 C 3.766788 2.921388 2.170334 2.829211 3.629575 14 H 2.952016 2.560073 3.665746 4.454327 2.504518 15 H 4.491619 3.266812 3.770305 5.089311 2.896545 16 H 5.089219 3.769466 3.267290 4.492879 3.891418 17 H 4.456352 3.666037 2.559998 2.953766 4.406539 18 C 3.486390 3.190840 2.833683 2.945088 4.057040 19 H 4.573105 4.278431 3.887410 3.968309 5.078303 20 H 3.329144 3.404515 2.889578 2.416813 4.425403 21 C 2.945250 2.833794 3.189261 3.483221 3.515313 22 H 2.415727 2.888528 3.400908 3.323081 3.660243 23 H 3.967461 3.887414 4.277397 4.569951 4.438508 6 7 8 9 10 6 H 0.000000 7 O 3.342045 0.000000 8 O 4.533018 2.233940 0.000000 9 O 2.931787 2.233927 4.437521 0.000000 10 C 3.630116 3.706760 3.369193 4.834548 0.000000 11 C 3.279917 4.537045 4.524097 5.164093 1.394388 12 C 2.644265 4.537680 5.164360 4.524901 2.393940 13 C 2.423009 3.708518 4.836645 3.369632 2.710988 14 H 4.407451 4.102059 3.105586 5.594930 1.102244 15 H 3.893909 5.409959 5.117479 6.110278 2.172953 16 H 2.897629 5.410807 6.109959 5.119398 3.394762 17 H 2.502952 4.104737 5.597378 3.107441 3.801498 18 C 3.514543 3.347471 4.339249 3.471509 2.519120 19 H 4.437751 4.390510 5.341715 4.298481 3.257740 20 H 3.659843 2.760766 4.177747 2.692256 3.295222 21 C 4.055925 3.345385 3.473007 4.335073 1.489755 22 H 4.422176 2.755855 2.693964 4.170458 2.154456 23 H 5.078150 4.387598 4.298437 5.337416 2.118127 11 12 13 14 15 11 C 0.000000 12 C 1.396759 0.000000 13 C 2.393923 1.394384 0.000000 14 H 2.172238 3.396825 3.801536 0.000000 15 H 1.099489 2.171127 3.394787 2.516091 0.000000 16 H 2.171122 1.099485 2.172974 4.310741 2.509316 17 H 3.396815 2.172232 1.102235 4.882575 4.310799 18 C 2.889107 2.494233 1.489739 3.506993 3.983658 19 H 3.464750 2.974683 2.118037 4.214128 4.492304 20 H 3.838442 3.395707 2.154465 4.170273 4.935681 21 C 2.494403 2.889351 2.519042 2.206029 3.471570 22 H 3.395518 3.837859 3.294157 2.489223 4.313522 23 H 2.975880 3.466537 3.258830 2.592528 3.810567 16 17 18 19 20 16 H 0.000000 17 H 2.516131 0.000000 18 C 3.471410 2.206073 0.000000 19 H 3.809456 2.593218 1.126167 0.000000 20 H 4.313570 2.488819 1.124004 1.800490 0.000000 21 C 3.983952 3.506844 1.522111 2.170240 2.179908 22 H 4.935032 4.168922 2.179870 2.902889 2.291890 23 H 4.494422 4.215246 2.170302 2.261225 2.901956 21 22 23 21 C 0.000000 22 H 1.124024 0.000000 23 H 1.126160 1.800389 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426100 1.139215 -0.238175 2 6 0 0.292594 0.705545 -1.099430 3 6 0 0.291589 -0.704567 -1.099982 4 6 0 1.424218 -1.140420 -0.238652 5 1 0 -0.065477 1.347991 -1.907382 6 1 0 -0.066777 -1.345859 -1.908722 7 8 0 2.077441 -0.001240 0.273843 8 8 0 1.887901 2.217717 0.098369 9 8 0 1.884178 -2.219802 0.097611 10 6 0 -1.369066 1.356199 0.135947 11 6 0 -2.306004 0.701238 -0.662483 12 6 0 -2.307543 -0.695519 -0.664469 13 6 0 -1.372346 -1.354784 0.132450 14 1 0 -1.208907 2.441957 0.033859 15 1 0 -2.913896 1.259223 -1.389117 16 1 0 -2.916501 -1.250089 -1.392817 17 1 0 -1.214613 -2.440610 0.027449 18 6 0 -0.967326 -0.762560 1.438035 19 1 0 -1.695583 -1.131575 2.213742 20 1 0 0.042516 -1.149668 1.744224 21 6 0 -0.964535 0.759548 1.439684 22 1 0 0.047182 1.142217 1.745335 23 1 0 -1.690200 1.129641 2.217294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201312 0.8807920 0.6753662 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 470.5568242547 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) = -0.504197759922E-01 A.U. after 12 cycles Convg = 0.3990D-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 0.000002303 -0.000008137 -0.000002954 2 6 -0.000026989 0.000005400 0.000003193 3 6 -0.000013633 -0.000012494 -0.000016017 4 6 0.000016262 -0.000002097 0.000000826 5 1 0.000004025 0.000000352 0.000006062 6 1 0.000002722 -0.000000068 -0.000003301 7 8 -0.000008141 -0.000007072 0.000007138 8 8 0.000000493 0.000015161 0.000003314 9 8 -0.000003430 -0.000005937 -0.000000663 10 6 0.000006891 -0.000002853 -0.000012197 11 6 0.000013918 -0.000004965 -0.000006977 12 6 0.000001819 0.000009900 -0.000007163 13 6 0.000011266 0.000006230 -0.000007733 14 1 -0.000005854 0.000005644 0.000000463 15 1 -0.000000838 0.000001139 0.000001982 16 1 -0.000001674 -0.000002015 0.000002255 17 1 -0.000004805 -0.000007863 0.000004093 18 6 -0.000003982 0.000029229 0.000011008 19 1 0.000004526 -0.000002976 0.000004994 20 1 0.000005072 0.000000739 -0.000000980 21 6 0.000008264 -0.000012059 0.000012446 22 1 -0.000001179 0.000001816 0.000002535 23 1 -0.000007036 -0.000007075 -0.000002325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029229 RMS 0.000008372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013359 RMS 0.000001846 Search for a saddle point. Step number 15 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 4 5 6 7 8 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01793 0.00028 0.00105 0.00204 0.00220 Eigenvalues --- 0.00263 0.00307 0.00395 0.00544 0.00582 Eigenvalues --- 0.00649 0.00675 0.00706 0.00852 0.00900 Eigenvalues --- 0.00929 0.01056 0.01128 0.01330 0.01339 Eigenvalues --- 0.01430 0.01462 0.01659 0.01794 0.01962 Eigenvalues --- 0.01974 0.02198 0.02652 0.02951 0.02967 Eigenvalues --- 0.03107 0.03496 0.03770 0.04014 0.05124 Eigenvalues --- 0.05270 0.05640 0.05996 0.07280 0.10141 Eigenvalues --- 0.12699 0.13340 0.13657 0.19653 0.22323 Eigenvalues --- 0.23141 0.26207 0.26452 0.26815 0.27155 Eigenvalues --- 0.28474 0.29231 0.30664 0.33487 0.36670 Eigenvalues --- 0.37391 0.37848 0.38876 0.39341 0.43873 Eigenvalues --- 0.60372 0.99852 1.00855 Eigenvectors required to have negative eigenvalues: R15 R8 R10 R16 R11 1 0.31237 0.31202 0.21774 0.21635 0.18398 R17 R20 R4 R22 R25 1 0.18091 0.16721 0.16153 0.15889 0.15438 RFO step: Lambda0=2.283564267D-09 Lambda=-1.52917078D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058737 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81224 0.00000 0.00000 0.00003 0.00003 2.81227 R2 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R3 2.30646 0.00001 0.00000 0.00001 0.00001 2.30648 R4 5.34495 0.00000 0.00000 0.00047 0.00047 5.34543 R5 4.56506 0.00000 0.00000 0.00093 0.00093 4.56600 R6 2.66473 0.00001 0.00000 0.00000 0.00000 2.66473 R7 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R8 4.10146 0.00000 0.00000 -0.00003 -0.00003 4.10143 R9 4.97958 -0.00001 0.00000 0.00000 0.00000 4.97958 R10 4.83784 0.00000 0.00000 0.00019 0.00019 4.83802 R11 5.35510 0.00000 0.00000 0.00007 0.00006 5.35516 R12 2.81227 0.00001 0.00000 0.00000 0.00000 2.81227 R13 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 R14 4.98015 0.00000 0.00000 -0.00056 -0.00056 4.97959 R15 4.10134 0.00000 0.00000 0.00010 0.00010 4.10144 R16 4.83770 0.00000 0.00000 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0.00000 -0.00035 -0.00035 0.87217 D184 -2.10060 0.00000 0.00000 -0.00035 -0.00035 -2.10095 D185 0.34159 0.00000 0.00000 -0.00087 -0.00087 0.34072 D186 0.00117 0.00000 0.00000 -0.00117 -0.00117 0.00000 D187 1.21353 0.00000 0.00000 -0.00064 -0.00064 1.21289 D188 -1.75959 0.00000 0.00000 -0.00063 -0.00064 -1.76023 D189 -0.87157 0.00000 0.00000 -0.00060 -0.00060 -0.87217 D190 -1.21199 0.00000 0.00000 -0.00090 -0.00090 -1.21290 D191 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D192 -2.97275 0.00000 0.00000 -0.00037 -0.00037 -2.97312 D193 2.10140 0.00000 0.00000 -0.00045 -0.00045 2.10095 D194 1.76097 0.00000 0.00000 -0.00075 -0.00075 1.76022 D195 2.97334 0.00000 0.00000 -0.00022 -0.00022 2.97312 D196 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D197 -1.09493 0.00000 0.00000 -0.00066 -0.00066 -1.09559 D198 -2.94897 0.00000 0.00000 -0.00006 -0.00006 -2.94904 D199 0.59984 0.00000 0.00000 -0.00015 -0.00015 0.59968 D200 1.87754 0.00000 0.00000 -0.00067 -0.00067 1.87687 D201 0.02349 0.00000 0.00000 -0.00007 -0.00007 0.02343 D202 -2.71088 0.00000 0.00000 -0.00015 -0.00015 -2.71104 D203 -2.61041 0.00000 0.00000 0.00129 0.00129 -2.60912 D204 -0.59718 0.00000 0.00000 0.00120 0.00120 -0.59597 D205 1.56629 0.00000 0.00000 0.00119 0.00119 1.56748 D206 -2.93512 0.00000 0.00000 0.00034 0.00034 -2.93478 D207 -0.92188 0.00000 0.00000 0.00025 0.00025 -0.92164 D208 1.24158 0.00000 0.00000 0.00023 0.00023 1.24181 D209 1.53160 0.00000 0.00000 0.00114 0.00114 1.53273 D210 -2.73835 0.00000 0.00000 0.00105 0.00105 -2.73731 D211 -0.57489 0.00000 0.00000 0.00103 0.00104 -0.57386 D212 -1.22096 0.00000 0.00000 0.00104 0.00104 -1.21992 D213 0.79227 0.00000 0.00000 0.00095 0.00095 0.79323 D214 2.95574 0.00000 0.00000 0.00094 0.00094 2.95668 D215 0.03812 0.00000 0.00000 -0.00097 -0.00097 0.03715 D216 0.59886 0.00000 0.00000 -0.00032 -0.00032 0.59853 D217 -0.33745 0.00000 0.00000 -0.00163 -0.00163 -0.33908 D218 0.74210 0.00000 0.00000 -0.00137 -0.00137 0.74073 D219 1.30283 0.00000 0.00000 -0.00072 -0.00072 1.30211 D220 0.36653 0.00000 0.00000 -0.00203 -0.00203 0.36450 D221 2.76654 0.00000 0.00000 -0.00138 -0.00138 2.76516 D222 -2.95591 0.00000 0.00000 -0.00073 -0.00073 -2.95664 D223 2.39097 0.00000 0.00000 -0.00204 -0.00204 2.38893 D224 -1.45615 0.00000 0.00000 -0.00139 -0.00139 -1.45755 D225 -0.89542 0.00000 0.00000 -0.00075 -0.00075 -0.89617 D226 -1.83173 0.00000 0.00000 -0.00206 -0.00205 -1.83378 D227 0.00065 0.00000 0.00000 -0.00065 -0.00065 0.00000 D228 0.76191 0.00000 0.00000 -0.00102 -0.00102 0.76088 D229 -1.40359 0.00000 0.00000 -0.00107 -0.00107 -1.40466 D230 2.85043 0.00000 0.00000 -0.00116 -0.00116 2.84927 D231 -0.75995 0.00000 0.00000 -0.00093 -0.00093 -0.76088 D232 0.00130 0.00000 0.00000 -0.00130 -0.00130 0.00001 D233 -2.16419 0.00000 0.00000 -0.00134 -0.00134 -2.16553 D234 2.08983 0.00000 0.00000 -0.00144 -0.00144 2.08839 D235 -2.84822 0.00000 0.00000 -0.00103 -0.00103 -2.84925 D236 -2.08697 0.00000 0.00000 -0.00141 -0.00141 -2.08837 D237 2.03073 0.00000 0.00000 -0.00145 -0.00145 2.02927 D238 0.00156 0.00000 0.00000 -0.00155 -0.00155 0.00001 D239 1.40561 0.00000 0.00000 -0.00094 -0.00095 1.40466 D240 2.16687 0.00000 0.00000 -0.00132 -0.00132 2.16555 D241 0.00137 0.00000 0.00000 -0.00136 -0.00136 0.00001 D242 -2.02780 0.00000 0.00000 -0.00146 -0.00146 -2.02926 D243 -0.03618 0.00000 0.00000 -0.00098 -0.00098 -0.03715 D244 -0.59812 0.00000 0.00000 -0.00042 -0.00042 -0.59854 D245 0.34071 0.00000 0.00000 -0.00163 -0.00163 0.33909 D246 -0.73937 0.00000 0.00000 -0.00137 -0.00137 -0.74073 D247 -1.30132 0.00000 0.00000 -0.00080 -0.00080 -1.30212 D248 -0.36248 0.00000 0.00000 -0.00201 -0.00202 -0.36449 D249 1.45890 0.00000 0.00000 -0.00135 -0.00135 1.45754 D250 0.89695 0.00000 0.00000 -0.00079 -0.00079 0.89616 D251 1.83579 0.00000 0.00000 -0.00200 -0.00200 1.83378 D252 -2.76382 0.00000 0.00000 -0.00134 -0.00134 -2.76516 D253 2.95741 0.00000 0.00000 -0.00078 -0.00078 2.95664 D254 -2.38693 0.00000 0.00000 -0.00199 -0.00199 -2.38893 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003641 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-7.531681D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427165 1.146226 -0.182683 2 6 0 0.329590 0.702573 -1.084465 3 6 0 0.335559 -0.707511 -1.077842 4 6 0 1.436812 -1.133365 -0.171972 5 1 0 -0.000315 1.339220 -1.908826 6 1 0 0.011095 -1.354643 -1.896176 7 8 0 2.064180 0.011628 0.359501 8 8 0 1.870315 2.228721 0.165923 9 8 0 1.889092 -2.208747 0.186777 10 6 0 -1.381588 1.351278 0.082417 11 6 0 -2.283772 0.686427 -0.747237 12 6 0 -2.277862 -0.710304 -0.740669 13 6 0 -1.370117 -1.359665 0.095164 14 1 0 -1.223522 2.437312 -0.020039 15 1 0 -2.866423 1.236727 -1.499939 16 1 0 -2.855805 -1.272568 -1.488141 17 1 0 -1.202860 -2.445237 0.002920 18 6 0 -1.017764 -0.757513 1.411467 19 1 0 -1.772187 -1.126730 2.161653 20 1 0 -0.017737 -1.136574 1.757407 21 6 0 -1.024200 0.764536 1.404309 22 1 0 -0.027424 1.155277 1.746621 23 1 0 -1.781739 1.134402 2.151026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488190 0.000000 3 C 2.330076 1.410112 0.000000 4 C 2.279637 2.330076 1.488190 0.000000 5 H 2.248225 1.092578 2.234379 3.345993 0.000000 6 H 3.345991 2.234379 1.092578 2.248224 2.693916 7 O 1.409633 2.360349 2.360349 1.409633 3.342148 8 O 1.220535 2.503284 3.538910 3.406717 2.931732 9 O 3.406717 3.538911 2.503286 1.220535 4.533154 10 C 2.828677 2.170383 2.921199 3.765839 2.423450 11 C 3.781691 2.635079 2.985508 4.181545 2.643786 12 C 4.181540 2.985502 2.635083 3.781693 3.279079 13 C 3.765830 2.921191 2.170387 2.828679 3.629919 14 H 2.952879 2.560172 3.666005 4.455356 2.503909 15 H 4.492021 3.266870 3.769737 5.089073 2.896942 16 H 5.089068 3.769732 3.266870 4.492019 3.892587 17 H 4.455343 3.665995 2.560170 2.952873 4.407153 18 C 3.484712 3.190125 2.833840 2.945079 4.056580 19 H 4.571443 4.277978 3.887501 3.967811 5.078310 20 H 3.326089 3.402843 2.889213 2.416242 4.423927 21 C 2.945067 2.833829 3.190132 3.484719 3.515035 22 H 2.416221 2.889195 3.402841 3.326089 3.660173 23 H 3.967795 3.887491 4.277988 4.571450 4.438223 6 7 8 9 10 6 H 0.000000 7 O 3.342145 0.000000 8 O 4.533150 2.233956 0.000000 9 O 2.931734 2.233955 4.437557 0.000000 10 C 3.629931 3.707392 3.369236 4.835496 0.000000 11 C 3.279092 4.537060 4.524264 5.164031 1.394377 12 C 2.643803 4.537058 5.164025 4.524267 2.393930 13 C 2.423470 3.707387 4.835486 3.369240 2.710997 14 H 4.407163 4.103289 3.106432 5.596160 1.102248 15 H 3.892597 5.410105 5.118187 6.109929 2.172948 16 H 2.896954 5.410101 6.109924 5.118186 3.394781 17 H 2.503926 4.103277 5.596147 3.106428 3.801551 18 C 3.515056 3.346131 4.337048 3.472141 2.519076 19 H 4.438244 4.388772 5.339458 4.298356 3.258268 20 H 3.660199 2.758059 4.174060 2.693034 3.294707 21 C 4.056594 3.346130 3.472125 4.337057 1.489763 22 H 4.423930 2.758051 2.693010 4.174064 2.154473 23 H 5.078330 4.388767 4.298333 5.339468 2.118089 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393929 1.394377 0.000000 14 H 2.172220 3.396826 3.801551 0.000000 15 H 1.099487 2.171134 3.394780 2.516074 0.000000 16 H 2.171135 1.099487 2.172949 4.310786 2.509346 17 H 3.396826 2.172221 1.102248 4.882646 4.310787 18 C 2.889246 2.494347 1.489763 3.506915 3.983820 19 H 3.465674 2.975330 2.118088 4.214641 4.493387 20 H 3.838162 3.395623 2.154473 4.169639 4.935370 21 C 2.494348 2.889248 2.519077 2.206054 3.471514 22 H 3.395622 3.838161 3.294703 2.489046 4.313548 23 H 2.975339 3.465686 3.258277 2.592817 3.810059 16 17 18 19 20 16 H 0.000000 17 H 2.516076 0.000000 18 C 3.471513 2.206055 0.000000 19 H 3.810051 2.592821 1.126167 0.000000 20 H 4.313549 2.489044 1.124018 1.800446 0.000000 21 C 3.983822 3.506915 1.522080 2.170240 2.179877 22 H 4.935368 4.169634 2.179879 2.902414 2.291897 23 H 4.493401 4.214650 2.170241 2.261177 2.902407 21 22 23 21 C 0.000000 22 H 1.124018 0.000000 23 H 1.126167 1.800444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425075 1.139822 -0.238441 2 6 0 0.292066 0.705053 -1.099821 3 6 0 0.292076 -0.705059 -1.099822 4 6 0 1.425089 -1.139815 -0.238440 5 1 0 -0.066137 1.346953 -1.908141 6 1 0 -0.066112 -1.346963 -1.908147 7 8 0 2.077244 0.000008 0.273969 8 8 0 1.885920 2.218786 0.097959 9 8 0 1.885944 -2.218772 0.097966 10 6 0 -1.370638 1.355494 0.134239 11 6 0 -2.306630 0.698367 -0.663500 12 6 0 -2.306623 -0.698393 -0.663495 13 6 0 -1.370623 -1.355503 0.134250 14 1 0 -1.211803 2.441320 0.030770 15 1 0 -2.915050 1.254654 -1.390991 16 1 0 -2.915036 -1.254692 -1.390982 17 1 0 -1.211773 -2.441327 0.030790 18 6 0 -0.965832 -0.761036 1.438914 19 1 0 -1.692804 -1.130581 2.215573 20 1 0 0.044947 -1.145940 1.744840 21 6 0 -0.965835 0.761044 1.438906 22 1 0 0.044945 1.145957 1.744820 23 1 0 -1.692801 1.130596 2.215568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200836 0.8808637 0.6754177 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 470.5606758069 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) = -0.504198513791E-01 A.U. after 11 cycles Convg = 0.8329D-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 0.000000764 -0.000000609 -0.000001210 2 6 -0.000001643 0.000002408 0.000000269 3 6 -0.000002113 -0.000002210 0.000001198 4 6 0.000000520 0.000000200 -0.000000915 5 1 0.000000624 0.000000012 -0.000000684 6 1 -0.000000122 -0.000000025 -0.000000050 7 8 0.000000342 0.000000360 0.000001383 8 8 0.000000077 0.000001277 0.000000413 9 8 -0.000000200 -0.000000951 0.000000110 10 6 0.000003268 -0.000000284 -0.000000220 11 6 -0.000001915 -0.000001840 -0.000001208 12 6 -0.000001303 0.000001598 -0.000001222 13 6 0.000003379 0.000000095 -0.000000767 14 1 -0.000000292 0.000000586 0.000000194 15 1 -0.000000035 0.000000067 0.000000056 16 1 -0.000000027 -0.000000077 0.000000091 17 1 -0.000000434 -0.000000480 0.000000210 18 6 -0.000000496 -0.000000455 0.000001028 19 1 0.000000234 -0.000000044 0.000000036 20 1 -0.000000011 0.000000059 -0.000000026 21 6 -0.000000508 0.000000779 0.000001271 22 1 -0.000000120 -0.000000262 0.000000094 23 1 0.000000014 -0.000000205 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003379 RMS 0.000001014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001584 RMS 0.000000210 Search for a saddle point. Step number 16 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 4 5 6 7 8 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01806 0.00028 0.00108 0.00202 0.00220 Eigenvalues --- 0.00269 0.00308 0.00395 0.00546 0.00583 Eigenvalues --- 0.00650 0.00680 0.00705 0.00853 0.00900 Eigenvalues --- 0.00931 0.01056 0.01132 0.01330 0.01339 Eigenvalues --- 0.01431 0.01462 0.01659 0.01795 0.01962 Eigenvalues --- 0.01975 0.02198 0.02652 0.02952 0.02967 Eigenvalues --- 0.03107 0.03496 0.03769 0.04014 0.05124 Eigenvalues --- 0.05270 0.05640 0.05998 0.07280 0.10141 Eigenvalues --- 0.12699 0.13340 0.13657 0.19653 0.22326 Eigenvalues --- 0.23141 0.26207 0.26452 0.26815 0.27156 Eigenvalues --- 0.28474 0.29231 0.30665 0.33487 0.36670 Eigenvalues --- 0.37391 0.37847 0.38876 0.39342 0.43873 Eigenvalues --- 0.60373 0.99848 1.00845 Eigenvectors required to have negative eigenvalues: R15 R8 R10 R16 R11 1 0.31256 0.31220 0.21777 0.21664 0.18433 R17 R20 R4 R22 R25 1 0.18056 0.16875 0.16231 0.15963 0.15398 RFO step: Lambda0=1.449935050D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000479 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 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 5.34543 0.00000 0.00000 0.00002 0.00002 5.34545 R5 4.56600 0.00000 0.00000 0.00006 0.00006 4.56605 R6 2.66473 0.00000 0.00000 0.00000 0.00000 2.66472 R7 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R8 4.10143 0.00000 0.00000 0.00003 0.00003 4.10146 R9 4.97958 0.00000 0.00000 0.00001 0.00001 4.97959 R10 4.83802 0.00000 0.00000 0.00003 0.00003 4.83805 R11 5.35516 0.00000 0.00000 0.00005 0.00005 5.35521 R12 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R13 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R14 4.97959 0.00000 0.00000 0.00000 0.00000 4.97958 R15 4.10144 0.00000 0.00000 0.00002 0.00002 4.10145 R16 4.83802 0.00000 0.00000 0.00003 0.00003 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1.56748 0.00000 0.00000 0.00000 0.00000 1.56748 D206 -2.93478 0.00000 0.00000 0.00001 0.00001 -2.93477 D207 -0.92164 0.00000 0.00000 0.00001 0.00001 -0.92163 D208 1.24181 0.00000 0.00000 0.00000 0.00000 1.24182 D209 1.53273 0.00000 0.00000 0.00001 0.00001 1.53275 D210 -2.73731 0.00000 0.00000 0.00001 0.00001 -2.73729 D211 -0.57386 0.00000 0.00000 0.00001 0.00001 -0.57385 D212 -1.21992 0.00000 0.00000 0.00002 0.00002 -1.21990 D213 0.79323 0.00000 0.00000 0.00001 0.00001 0.79324 D214 2.95668 0.00000 0.00000 0.00001 0.00001 2.95669 D215 0.03715 0.00000 0.00000 0.00000 0.00000 0.03715 D216 0.59853 0.00000 0.00000 0.00000 0.00000 0.59853 D217 -0.33908 0.00000 0.00000 -0.00001 -0.00001 -0.33909 D218 0.74073 0.00000 0.00000 -0.00001 -0.00001 0.74073 D219 1.30211 0.00000 0.00000 0.00000 0.00000 1.30211 D220 0.36450 0.00000 0.00000 -0.00001 -0.00001 0.36449 D221 2.76516 0.00000 0.00000 -0.00001 -0.00001 2.76516 D222 -2.95664 0.00000 0.00000 0.00000 0.00000 -2.95664 D223 2.38893 0.00000 0.00000 -0.00001 -0.00001 2.38892 D224 -1.45755 0.00000 0.00000 0.00000 0.00000 -1.45755 D225 -0.89617 0.00000 0.00000 0.00000 0.00000 -0.89617 D226 -1.83378 0.00000 0.00000 -0.00001 -0.00001 -1.83379 D227 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D228 0.76088 0.00000 0.00000 -0.00001 -0.00001 0.76088 D229 -1.40466 0.00000 0.00000 -0.00001 -0.00001 -1.40466 D230 2.84927 0.00000 0.00000 -0.00001 -0.00001 2.84926 D231 -0.76088 0.00000 0.00000 -0.00001 -0.00001 -0.76088 D232 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D233 -2.16553 0.00000 0.00000 -0.00001 -0.00001 -2.16554 D234 2.08839 0.00000 0.00000 -0.00001 -0.00001 2.08838 D235 -2.84925 0.00000 0.00000 -0.00001 -0.00001 -2.84926 D236 -2.08837 0.00000 0.00000 -0.00001 -0.00001 -2.08838 D237 2.02927 0.00000 0.00000 -0.00001 -0.00001 2.02926 D238 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D239 1.40466 0.00000 0.00000 -0.00001 -0.00001 1.40466 D240 2.16555 0.00000 0.00000 -0.00001 -0.00001 2.16554 D241 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D242 -2.02926 0.00000 0.00000 -0.00001 -0.00001 -2.02927 D243 -0.03715 0.00000 0.00000 0.00000 0.00000 -0.03715 D244 -0.59854 0.00000 0.00000 0.00000 0.00000 -0.59853 D245 0.33909 0.00000 0.00000 -0.00001 -0.00001 0.33908 D246 -0.74073 0.00000 0.00000 0.00000 0.00000 -0.74073 D247 -1.30212 0.00000 0.00000 0.00000 0.00000 -1.30211 D248 -0.36449 0.00000 0.00000 -0.00001 -0.00001 -0.36450 D249 1.45754 0.00000 0.00000 0.00000 0.00000 1.45754 D250 0.89616 0.00000 0.00000 0.00000 0.00000 0.89616 D251 1.83378 0.00000 0.00000 -0.00001 -0.00001 1.83378 D252 -2.76516 0.00000 0.00000 0.00000 0.00000 -2.76517 D253 2.95664 0.00000 0.00000 0.00000 0.00000 2.95664 D254 -2.38893 0.00000 0.00000 -0.00001 -0.00001 -2.38893 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000005 0.001200 YES Predicted change in Energy=-1.251237D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2205 -DE/DX = 0.0 ! ! R4 R(1,10) 2.8287 -DE/DX = 0.0 ! ! R5 R(1,22) 2.4162 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R8 R(2,10) 2.1704 -DE/DX = 0.0 ! ! R9 R(2,11) 2.6351 -DE/DX = 0.0 ! ! R10 R(2,14) 2.5602 -DE/DX = 0.0 ! ! R11 R(2,21) 2.8338 -DE/DX = 0.0 ! ! R12 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R13 R(3,6) 1.0926 -DE/DX = 0.0 ! ! R14 R(3,12) 2.6351 -DE/DX = 0.0 ! ! R15 R(3,13) 2.1704 -DE/DX = 0.0 ! ! R16 R(3,17) 2.5602 -DE/DX = 0.0 ! ! R17 R(3,18) 2.8338 -DE/DX = 0.0 ! ! R18 R(4,7) 1.4096 -DE/DX = 0.0 ! ! R19 R(4,9) 1.2205 -DE/DX = 0.0 ! ! R20 R(4,13) 2.8287 -DE/DX = 0.0 ! ! R21 R(4,20) 2.4162 -DE/DX = 0.0 ! ! R22 R(5,10) 2.4234 -DE/DX = 0.0 ! ! R23 R(5,11) 2.6438 -DE/DX = 0.0 ! ! R24 R(6,12) 2.6438 -DE/DX = 0.0 ! ! R25 R(6,13) 2.4235 -DE/DX = 0.0 ! ! R26 R(7,20) 2.7581 -DE/DX = 0.0 ! ! R27 R(7,22) 2.7581 -DE/DX = 0.0 ! ! R28 R(8,22) 2.693 -DE/DX = 0.0 ! ! R29 R(9,20) 2.693 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R31 R(10,14) 1.1022 -DE/DX = 0.0 ! ! R32 R(10,21) 1.4898 -DE/DX = 0.0 ! ! R33 R(11,12) 1.3968 -DE/DX = 0.0 ! ! R34 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R35 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R36 R(12,16) 1.0995 -DE/DX = 0.0 ! ! R37 R(13,17) 1.1022 -DE/DX = 0.0 ! ! R38 R(13,18) 1.4898 -DE/DX = 0.0 ! ! R39 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R40 R(18,20) 1.124 -DE/DX = 0.0 ! ! R41 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R42 R(21,22) 1.124 -DE/DX = 0.0 ! ! R43 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0508 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.8498 -DE/DX = 0.0 ! ! A3 A(2,1,22) 92.3479 -DE/DX = 0.0 ! ! A4 A(7,1,8) 116.0992 -DE/DX = 0.0 ! ! A5 A(7,1,10) 118.1004 -DE/DX = 0.0 ! ! A6 A(8,1,10) 105.6322 -DE/DX = 0.0 ! ! A7 A(10,1,22) 47.7108 -DE/DX = 0.0 ! ! A8 A(1,2,3) 106.9862 -DE/DX = 0.0 ! ! A9 A(1,2,5) 120.4101 -DE/DX = 0.0 ! ! A10 A(1,2,11) 130.9745 -DE/DX = 0.0 ! ! A11 A(1,2,14) 89.6264 -DE/DX = 0.0 ! ! A12 A(1,2,21) 79.2595 -DE/DX = 0.0 ! ! A13 A(3,2,5) 125.9806 -DE/DX = 0.0 ! ! A14 A(3,2,10) 107.4393 -DE/DX = 0.0 ! ! A15 A(3,2,11) 89.855 -DE/DX = 0.0 ! ! A16 A(3,2,14) 132.7022 -DE/DX = 0.0 ! ! A17 A(3,2,21) 91.1324 -DE/DX = 0.0 ! ! A18 A(5,2,14) 74.6741 -DE/DX = 0.0 ! ! A19 A(5,2,21) 120.3744 -DE/DX = 0.0 ! ! A20 A(11,2,14) 49.4056 -DE/DX = 0.0 ! ! A21 A(11,2,21) 54.123 -DE/DX = 0.0 ! ! A22 A(14,2,21) 47.9512 -DE/DX = 0.0 ! ! A23 A(2,3,4) 106.9862 -DE/DX = 0.0 ! ! A24 A(2,3,6) 125.9806 -DE/DX = 0.0 ! ! A25 A(2,3,12) 89.8546 -DE/DX = 0.0 ! ! A26 A(2,3,13) 107.4386 -DE/DX = 0.0 ! ! A27 A(2,3,17) 132.7016 -DE/DX = 0.0 ! ! A28 A(2,3,18) 91.1316 -DE/DX = 0.0 ! ! A29 A(4,3,6) 120.41 -DE/DX = 0.0 ! ! A30 A(4,3,12) 130.9743 -DE/DX = 0.0 ! ! A31 A(4,3,17) 89.6261 -DE/DX = 0.0 ! ! A32 A(4,3,18) 79.2596 -DE/DX = 0.0 ! ! A33 A(6,3,17) 74.6751 -DE/DX = 0.0 ! ! A34 A(6,3,18) 120.3752 -DE/DX = 0.0 ! ! A35 A(12,3,17) 49.4056 -DE/DX = 0.0 ! ! A36 A(12,3,18) 54.1228 -DE/DX = 0.0 ! ! A37 A(17,3,18) 47.9511 -DE/DX = 0.0 ! ! A38 A(3,4,7) 109.0508 -DE/DX = 0.0 ! ! A39 A(3,4,9) 134.8499 -DE/DX = 0.0 ! ! A40 A(3,4,20) 92.3479 -DE/DX = 0.0 ! ! A41 A(7,4,9) 116.0991 -DE/DX = 0.0 ! ! A42 A(7,4,13) 118.1 -DE/DX = 0.0 ! ! A43 A(9,4,13) 105.6324 -DE/DX = 0.0 ! ! A44 A(13,4,20) 47.7107 -DE/DX = 0.0 ! ! A45 A(1,7,4) 107.9173 -DE/DX = 0.0 ! ! A46 A(1,7,20) 100.8892 -DE/DX = 0.0 ! ! A47 A(4,7,22) 100.8896 -DE/DX = 0.0 ! ! A48 A(20,7,22) 49.1006 -DE/DX = 0.0 ! ! A49 A(1,10,5) 49.9608 -DE/DX = 0.0 ! ! A50 A(1,10,11) 123.5134 -DE/DX = 0.0 ! ! A51 A(1,10,14) 85.4298 -DE/DX = 0.0 ! ! A52 A(1,10,21) 79.4206 -DE/DX = 0.0 ! ! A53 A(5,10,14) 81.1873 -DE/DX = 0.0 ! ! A54 A(5,10,21) 126.1839 -DE/DX = 0.0 ! ! A55 A(11,10,14) 120.4823 -DE/DX = 0.0 ! ! A56 A(11,10,21) 119.6948 -DE/DX = 0.0 ! ! A57 A(14,10,21) 115.8573 -DE/DX = 0.0 ! ! A58 A(2,11,12) 90.1451 -DE/DX = 0.0 ! ! A59 A(2,11,15) 115.7779 -DE/DX = 0.0 ! ! A60 A(5,11,12) 104.2009 -DE/DX = 0.0 ! ! A61 A(5,11,15) 91.9103 -DE/DX = 0.0 ! ! A62 A(10,11,12) 118.1164 -DE/DX = 0.0 ! ! A63 A(10,11,15) 120.7678 -DE/DX = 0.0 ! ! A64 A(12,11,15) 120.3949 -DE/DX = 0.0 ! ! A65 A(3,12,11) 90.1452 -DE/DX = 0.0 ! ! A66 A(3,12,16) 115.7777 -DE/DX = 0.0 ! ! A67 A(6,12,11) 104.2007 -DE/DX = 0.0 ! ! A68 A(6,12,16) 91.9101 -DE/DX = 0.0 ! ! A69 A(11,12,13) 118.1163 -DE/DX = 0.0 ! ! A70 A(11,12,16) 120.3949 -DE/DX = 0.0 ! ! A71 A(13,12,16) 120.7679 -DE/DX = 0.0 ! ! A72 A(4,13,6) 49.9606 -DE/DX = 0.0 ! ! A73 A(4,13,12) 123.5134 -DE/DX = 0.0 ! ! A74 A(4,13,17) 85.4294 -DE/DX = 0.0 ! ! A75 A(4,13,18) 79.421 -DE/DX = 0.0 ! ! A76 A(6,13,17) 81.1872 -DE/DX = 0.0 ! ! A77 A(6,13,18) 126.1841 -DE/DX = 0.0 ! ! A78 A(12,13,17) 120.4824 -DE/DX = 0.0 ! ! A79 A(12,13,18) 119.6946 -DE/DX = 0.0 ! ! A80 A(17,13,18) 115.8573 -DE/DX = 0.0 ! ! A81 A(3,18,19) 155.6239 -DE/DX = 0.0 ! ! A82 A(3,18,20) 81.4556 -DE/DX = 0.0 ! ! A83 A(3,18,21) 88.868 -DE/DX = 0.0 ! ! A84 A(13,18,19) 107.3148 -DE/DX = 0.0 ! ! A85 A(13,18,20) 110.2461 -DE/DX = 0.0 ! ! A86 A(13,18,21) 113.5175 -DE/DX = 0.0 ! ! A87 A(19,18,20) 106.2855 -DE/DX = 0.0 ! ! A88 A(19,18,21) 109.1563 -DE/DX = 0.0 ! ! A89 A(20,18,21) 110.0256 -DE/DX = 0.0 ! ! A90 A(4,20,18) 106.8208 -DE/DX = 0.0 ! ! A91 A(7,20,9) 48.3686 -DE/DX = 0.0 ! ! A92 A(7,20,18) 112.0364 -DE/DX = 0.0 ! ! A93 A(9,20,18) 125.7832 -DE/DX = 0.0 ! ! A94 A(2,21,18) 88.8681 -DE/DX = 0.0 ! ! A95 A(2,21,22) 81.4552 -DE/DX = 0.0 ! ! A96 A(2,21,23) 155.624 -DE/DX = 0.0 ! ! A97 A(10,21,18) 113.5175 -DE/DX = 0.0 ! ! A98 A(10,21,22) 110.246 -DE/DX = 0.0 ! ! A99 A(10,21,23) 107.3149 -DE/DX = 0.0 ! ! A100 A(18,21,22) 110.0256 -DE/DX = 0.0 ! ! A101 A(18,21,23) 109.1564 -DE/DX = 0.0 ! ! A102 A(22,21,23) 106.2853 -DE/DX = 0.0 ! ! A103 A(1,22,21) 106.8212 -DE/DX = 0.0 ! ! A104 A(7,22,8) 48.3689 -DE/DX = 0.0 ! ! A105 A(7,22,21) 112.0368 -DE/DX = 0.0 ! ! A106 A(8,22,21) 125.7838 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.5683 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -153.6428 -DE/DX = 0.0 ! ! D3 D(7,1,2,11) 104.6083 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 134.4349 -DE/DX = 0.0 ! ! D5 D(7,1,2,21) 87.3164 -DE/DX = 0.0 ! ! D6 D(8,1,2,3) 179.2638 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 26.1893 -DE/DX = 0.0 ! ! D8 D(8,1,2,11) -75.5595 -DE/DX = 0.0 ! ! D9 D(8,1,2,14) -45.733 -DE/DX = 0.0 ! ! D10 D(8,1,2,21) -92.8515 -DE/DX = 0.0 ! ! D11 D(22,1,2,3) -89.4349 -DE/DX = 0.0 ! ! D12 D(22,1,2,5) 117.4906 -DE/DX = 0.0 ! ! D13 D(22,1,2,11) 15.7417 -DE/DX = 0.0 ! ! D14 D(22,1,2,14) 45.5683 -DE/DX = 0.0 ! ! D15 D(22,1,2,21) -1.5502 -DE/DX = 0.0 ! ! D16 D(2,1,7,4) 0.9236 -DE/DX = 0.0 ! ! D17 D(2,1,7,20) -62.0284 -DE/DX = 0.0 ! ! D18 D(8,1,7,4) -178.9438 -DE/DX = 0.0 ! ! D19 D(8,1,7,20) 118.1041 -DE/DX = 0.0 ! ! D20 D(10,1,7,4) 54.0624 -DE/DX = 0.0 ! ! D21 D(10,1,7,20) -8.8897 -DE/DX = 0.0 ! ! D22 D(7,1,10,5) -121.9587 -DE/DX = 0.0 ! ! D23 D(7,1,10,11) -80.4042 -DE/DX = 0.0 ! ! D24 D(7,1,10,14) 155.7179 -DE/DX = 0.0 ! ! D25 D(7,1,10,21) 38.3297 -DE/DX = 0.0 ! ! D26 D(8,1,10,5) 106.1841 -DE/DX = 0.0 ! ! D27 D(8,1,10,11) 147.7386 -DE/DX = 0.0 ! ! D28 D(8,1,10,14) 23.8608 -DE/DX = 0.0 ! ! D29 D(8,1,10,21) -93.5275 -DE/DX = 0.0 ! ! D30 D(22,1,10,5) -179.6283 -DE/DX = 0.0 ! ! D31 D(22,1,10,11) -138.0737 -DE/DX = 0.0 ! ! D32 D(22,1,10,14) 98.0484 -DE/DX = 0.0 ! ! D33 D(22,1,10,21) -19.3398 -DE/DX = 0.0 ! ! D34 D(2,1,22,21) 4.0143 -DE/DX = 0.0 ! ! D35 D(10,1,22,21) 26.7922 -DE/DX = 0.0 ! ! D36 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D37 D(1,2,3,6) -151.1437 -DE/DX = 0.0 ! ! D38 D(1,2,3,12) 133.2247 -DE/DX = 0.0 ! ! D39 D(1,2,3,13) 106.1727 -DE/DX = 0.0 ! ! D40 D(1,2,3,17) 105.8198 -DE/DX = 0.0 ! ! D41 D(1,2,3,18) 79.1136 -DE/DX = 0.0 ! ! D42 D(5,2,3,4) 151.1443 -DE/DX = 0.0 ! ! D43 D(5,2,3,6) 0.0004 -DE/DX = 0.0 ! ! D44 D(5,2,3,12) -75.6312 -DE/DX = 0.0 ! ! D45 D(5,2,3,13) -102.6831 -DE/DX = 0.0 ! ! D46 D(5,2,3,17) -103.0361 -DE/DX = 0.0 ! ! D47 D(5,2,3,18) -129.7422 -DE/DX = 0.0 ! ! D48 D(10,2,3,4) -106.1728 -DE/DX = 0.0 ! ! D49 D(10,2,3,6) 102.6833 -DE/DX = 0.0 ! ! D50 D(10,2,3,12) 27.0517 -DE/DX = 0.0 ! ! D51 D(10,2,3,13) -0.0002 -DE/DX = 0.0 ! ! D52 D(10,2,3,17) -0.3532 -DE/DX = 0.0 ! ! D53 D(10,2,3,18) -27.0593 -DE/DX = 0.0 ! ! D54 D(11,2,3,4) -133.2246 -DE/DX = 0.0 ! ! D55 D(11,2,3,6) 75.6315 -DE/DX = 0.0 ! ! D56 D(11,2,3,12) -0.0001 -DE/DX = 0.0 ! ! D57 D(11,2,3,13) -27.0521 -DE/DX = 0.0 ! ! D58 D(11,2,3,17) -27.4051 -DE/DX = 0.0 ! ! D59 D(11,2,3,18) -54.1112 -DE/DX = 0.0 ! ! D60 D(14,2,3,4) -105.8201 -DE/DX = 0.0 ! ! D61 D(14,2,3,6) 103.036 -DE/DX = 0.0 ! ! D62 D(14,2,3,12) 27.4044 -DE/DX = 0.0 ! ! D63 D(14,2,3,13) 0.3525 -DE/DX = 0.0 ! ! D64 D(14,2,3,17) -0.0005 -DE/DX = 0.0 ! ! D65 D(14,2,3,18) -26.7066 -DE/DX = 0.0 ! ! D66 D(21,2,3,4) -79.1134 -DE/DX = 0.0 ! ! D67 D(21,2,3,6) 129.7427 -DE/DX = 0.0 ! ! D68 D(21,2,3,12) 54.1111 -DE/DX = 0.0 ! ! D69 D(21,2,3,13) 27.0591 -DE/DX = 0.0 ! ! D70 D(21,2,3,17) 26.7062 -DE/DX = 0.0 ! ! D71 D(21,2,3,18) 0.0001 -DE/DX = 0.0 ! ! D72 D(1,2,11,12) -112.6277 -DE/DX = 0.0 ! ! D73 D(1,2,11,15) 123.1022 -DE/DX = 0.0 ! ! D74 D(3,2,11,12) 0.0003 -DE/DX = 0.0 ! ! D75 D(3,2,11,15) -124.2698 -DE/DX = 0.0 ! ! D76 D(14,2,11,12) -153.5475 -DE/DX = 0.0 ! ! D77 D(14,2,11,15) 82.1824 -DE/DX = 0.0 ! ! D78 D(21,2,11,12) -91.5022 -DE/DX = 0.0 ! ! D79 D(21,2,11,15) 144.2277 -DE/DX = 0.0 ! ! D80 D(1,2,21,18) -107.0773 -DE/DX = 0.0 ! ! D81 D(1,2,21,22) 3.3685 -DE/DX = 0.0 ! ! D82 D(1,2,21,23) 114.1908 -DE/DX = 0.0 ! ! D83 D(3,2,21,18) -0.0001 -DE/DX = 0.0 ! ! D84 D(3,2,21,22) 110.4457 -DE/DX = 0.0 ! ! D85 D(3,2,21,23) -138.732 -DE/DX = 0.0 ! ! D86 D(5,2,21,18) 133.8442 -DE/DX = 0.0 ! ! D87 D(5,2,21,22) -115.71 -DE/DX = 0.0 ! ! D88 D(5,2,21,23) -4.8877 -DE/DX = 0.0 ! ! D89 D(11,2,21,18) 89.0018 -DE/DX = 0.0 ! ! D90 D(11,2,21,22) -160.5524 -DE/DX = 0.0 ! ! D91 D(11,2,21,23) -49.7301 -DE/DX = 0.0 ! ! D92 D(14,2,21,18) 153.5912 -DE/DX = 0.0 ! ! D93 D(14,2,21,22) -95.9631 -DE/DX = 0.0 ! ! D94 D(14,2,21,23) 14.8593 -DE/DX = 0.0 ! ! D95 D(2,3,4,7) 0.568 -DE/DX = 0.0 ! ! D96 D(2,3,4,9) -179.2643 -DE/DX = 0.0 ! ! D97 D(2,3,4,20) 89.4341 -DE/DX = 0.0 ! ! D98 D(6,3,4,7) 153.6423 -DE/DX = 0.0 ! ! D99 D(6,3,4,9) -26.19 -DE/DX = 0.0 ! ! D100 D(6,3,4,20) -117.4916 -DE/DX = 0.0 ! ! D101 D(12,3,4,7) -104.608 -DE/DX = 0.0 ! ! D102 D(12,3,4,9) 75.5597 -DE/DX = 0.0 ! ! D103 D(12,3,4,20) -15.7419 -DE/DX = 0.0 ! ! D104 D(17,3,4,7) -134.4344 -DE/DX = 0.0 ! ! D105 D(17,3,4,9) 45.7333 -DE/DX = 0.0 ! ! D106 D(17,3,4,20) -45.5683 -DE/DX = 0.0 ! ! D107 D(18,3,4,7) -87.3159 -DE/DX = 0.0 ! ! D108 D(18,3,4,9) 92.8518 -DE/DX = 0.0 ! ! D109 D(18,3,4,20) 1.5502 -DE/DX = 0.0 ! ! D110 D(2,3,12,11) 0.0003 -DE/DX = 0.0 ! ! D111 D(2,3,12,16) 124.2704 -DE/DX = 0.0 ! ! D112 D(4,3,12,11) 112.6278 -DE/DX = 0.0 ! ! D113 D(4,3,12,16) -123.1021 -DE/DX = 0.0 ! ! D114 D(17,3,12,11) 153.5473 -DE/DX = 0.0 ! ! D115 D(17,3,12,16) -82.1825 -DE/DX = 0.0 ! ! D116 D(18,3,12,11) 91.5021 -DE/DX = 0.0 ! ! D117 D(18,3,12,16) -144.2278 -DE/DX = 0.0 ! ! D118 D(2,3,18,19) 138.7305 -DE/DX = 0.0 ! ! D119 D(2,3,18,20) -110.4458 -DE/DX = 0.0 ! ! D120 D(2,3,18,21) -0.0001 -DE/DX = 0.0 ! ! D121 D(4,3,18,19) -114.1922 -DE/DX = 0.0 ! ! D122 D(4,3,18,20) -3.3684 -DE/DX = 0.0 ! ! D123 D(4,3,18,21) 107.0772 -DE/DX = 0.0 ! ! D124 D(6,3,18,19) 4.8863 -DE/DX = 0.0 ! ! D125 D(6,3,18,20) 115.7101 -DE/DX = 0.0 ! ! D126 D(6,3,18,21) -133.8443 -DE/DX = 0.0 ! ! D127 D(12,3,18,19) 49.7286 -DE/DX = 0.0 ! ! D128 D(12,3,18,20) 160.5523 -DE/DX = 0.0 ! ! D129 D(12,3,18,21) -89.002 -DE/DX = 0.0 ! ! D130 D(17,3,18,19) -14.861 -DE/DX = 0.0 ! ! D131 D(17,3,18,20) 95.9627 -DE/DX = 0.0 ! ! D132 D(17,3,18,21) -153.5916 -DE/DX = 0.0 ! ! D133 D(3,4,7,1) -0.9235 -DE/DX = 0.0 ! ! D134 D(3,4,7,22) 62.028 -DE/DX = 0.0 ! ! D135 D(9,4,7,1) 178.9441 -DE/DX = 0.0 ! ! D136 D(9,4,7,22) -118.1044 -DE/DX = 0.0 ! ! D137 D(13,4,7,1) -54.0624 -DE/DX = 0.0 ! ! D138 D(13,4,7,22) 8.8892 -DE/DX = 0.0 ! ! D139 D(7,4,13,6) 121.9589 -DE/DX = 0.0 ! ! D140 D(7,4,13,12) 80.4048 -DE/DX = 0.0 ! ! D141 D(7,4,13,17) -155.7175 -DE/DX = 0.0 ! ! D142 D(7,4,13,18) -38.3292 -DE/DX = 0.0 ! ! D143 D(9,4,13,6) -106.1842 -DE/DX = 0.0 ! ! D144 D(9,4,13,12) -147.7383 -DE/DX = 0.0 ! ! D145 D(9,4,13,17) -23.8606 -DE/DX = 0.0 ! ! D146 D(9,4,13,18) 93.5277 -DE/DX = 0.0 ! ! D147 D(20,4,13,6) 179.628 -DE/DX = 0.0 ! ! D148 D(20,4,13,12) 138.0739 -DE/DX = 0.0 ! ! D149 D(20,4,13,17) -98.0484 -DE/DX = 0.0 ! ! D150 D(20,4,13,18) 19.3398 -DE/DX = 0.0 ! ! D151 D(3,4,20,18) -4.0142 -DE/DX = 0.0 ! ! D152 D(13,4,20,18) -26.7922 -DE/DX = 0.0 ! ! D153 D(2,5,10,11) -110.5479 -DE/DX = 0.0 ! ! D154 D(3,6,12,13) -59.1571 -DE/DX = 0.0 ! ! D155 D(1,7,20,9) 137.5527 -DE/DX = 0.0 ! ! D156 D(1,7,20,18) 18.5931 -DE/DX = 0.0 ! ! D157 D(22,7,20,9) 172.7289 -DE/DX = 0.0 ! ! D158 D(22,7,20,18) 53.7693 -DE/DX = 0.0 ! ! D159 D(4,7,22,8) -137.5526 -DE/DX = 0.0 ! ! D160 D(4,7,22,21) -18.5925 -DE/DX = 0.0 ! ! D161 D(20,7,22,8) -172.7293 -DE/DX = 0.0 ! ! D162 D(20,7,22,21) -53.7692 -DE/DX = 0.0 ! ! D163 D(1,10,11,12) 62.7724 -DE/DX = 0.0 ! ! D164 D(1,10,11,15) -107.5373 -DE/DX = 0.0 ! ! D165 D(14,10,11,12) 168.9675 -DE/DX = 0.0 ! ! D166 D(14,10,11,15) -1.3422 -DE/DX = 0.0 ! ! D167 D(21,10,11,12) -34.3591 -DE/DX = 0.0 ! ! D168 D(21,10,11,15) 155.3312 -DE/DX = 0.0 ! ! D169 D(1,10,21,18) -89.8102 -DE/DX = 0.0 ! ! D170 D(1,10,21,22) 34.1463 -DE/DX = 0.0 ! ! D171 D(1,10,21,23) 149.4908 -DE/DX = 0.0 ! ! D172 D(5,10,21,18) -71.1513 -DE/DX = 0.0 ! ! D173 D(5,10,21,22) 52.8053 -DE/DX = 0.0 ! ! D174 D(5,10,21,23) 168.1498 -DE/DX = 0.0 ! ! D175 D(11,10,21,18) 32.8789 -DE/DX = 0.0 ! ! D176 D(11,10,21,22) 156.8355 -DE/DX = 0.0 ! ! D177 D(11,10,21,23) -87.82 -DE/DX = 0.0 ! ! D178 D(14,10,21,18) -169.4057 -DE/DX = 0.0 ! ! D179 D(14,10,21,22) -45.4491 -DE/DX = 0.0 ! ! D180 D(14,10,21,23) 69.8953 -DE/DX = 0.0 ! ! D181 D(2,11,12,3) -0.0001 -DE/DX = 0.0 ! ! D182 D(2,11,12,6) -19.5221 -DE/DX = 0.0 ! ! D183 D(2,11,12,13) 49.9717 -DE/DX = 0.0 ! ! D184 D(2,11,12,16) -120.3755 -DE/DX = 0.0 ! ! D185 D(5,11,12,3) 19.5218 -DE/DX = 0.0 ! ! D186 D(5,11,12,6) -0.0002 -DE/DX = 0.0 ! ! D187 D(5,11,12,13) 69.4937 -DE/DX = 0.0 ! ! D188 D(5,11,12,16) -100.8535 -DE/DX = 0.0 ! ! D189 D(10,11,12,3) -49.9719 -DE/DX = 0.0 ! ! D190 D(10,11,12,6) -69.4939 -DE/DX = 0.0 ! ! D191 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D192 D(10,11,12,16) -170.3472 -DE/DX = 0.0 ! ! D193 D(15,11,12,3) 120.3754 -DE/DX = 0.0 ! ! D194 D(15,11,12,6) 100.8534 -DE/DX = 0.0 ! ! D195 D(15,11,12,13) 170.3473 -DE/DX = 0.0 ! ! D196 D(15,11,12,16) 0.0001 -DE/DX = 0.0 ! ! D197 D(11,12,13,4) -62.7728 -DE/DX = 0.0 ! ! D198 D(11,12,13,17) -168.9674 -DE/DX = 0.0 ! ! D199 D(11,12,13,18) 34.3593 -DE/DX = 0.0 ! ! D200 D(16,12,13,4) 107.5369 -DE/DX = 0.0 ! ! D201 D(16,12,13,17) 1.3422 -DE/DX = 0.0 ! ! D202 D(16,12,13,18) -155.331 -DE/DX = 0.0 ! ! D203 D(4,13,18,19) -149.4914 -DE/DX = 0.0 ! ! D204 D(4,13,18,20) -34.1467 -DE/DX = 0.0 ! ! D205 D(4,13,18,21) 89.8099 -DE/DX = 0.0 ! ! D206 D(6,13,18,19) -168.1506 -DE/DX = 0.0 ! ! D207 D(6,13,18,20) -52.8059 -DE/DX = 0.0 ! ! D208 D(6,13,18,21) 71.1507 -DE/DX = 0.0 ! ! D209 D(12,13,18,19) 87.8192 -DE/DX = 0.0 ! ! D210 D(12,13,18,20) -156.8361 -DE/DX = 0.0 ! ! D211 D(12,13,18,21) -32.8796 -DE/DX = 0.0 ! ! D212 D(17,13,18,19) -69.8961 -DE/DX = 0.0 ! ! D213 D(17,13,18,20) 45.4486 -DE/DX = 0.0 ! ! D214 D(17,13,18,21) 169.4052 -DE/DX = 0.0 ! ! D215 D(3,18,20,4) 2.1287 -DE/DX = 0.0 ! ! D216 D(3,18,20,7) 34.2934 -DE/DX = 0.0 ! ! D217 D(3,18,20,9) -19.4279 -DE/DX = 0.0 ! ! D218 D(13,18,20,4) 42.4409 -DE/DX = 0.0 ! ! D219 D(13,18,20,7) 74.6056 -DE/DX = 0.0 ! ! D220 D(13,18,20,9) 20.8843 -DE/DX = 0.0 ! ! D221 D(19,18,20,4) 158.4323 -DE/DX = 0.0 ! ! D222 D(19,18,20,7) -169.403 -DE/DX = 0.0 ! ! D223 D(19,18,20,9) 136.8757 -DE/DX = 0.0 ! ! D224 D(21,18,20,4) -83.5113 -DE/DX = 0.0 ! ! D225 D(21,18,20,7) -51.3465 -DE/DX = 0.0 ! ! D226 D(21,18,20,9) -105.0678 -DE/DX = 0.0 ! ! D227 D(3,18,21,2) 0.0 -DE/DX = 0.0 ! ! D228 D(3,18,21,10) 43.5954 -DE/DX = 0.0 ! ! D229 D(3,18,21,22) -80.4809 -DE/DX = 0.0 ! ! D230 D(3,18,21,23) 163.2509 -DE/DX = 0.0 ! ! D231 D(13,18,21,2) -43.595 -DE/DX = 0.0 ! ! D232 D(13,18,21,10) 0.0004 -DE/DX = 0.0 ! ! D233 D(13,18,21,22) -124.0759 -DE/DX = 0.0 ! ! D234 D(13,18,21,23) 119.6558 -DE/DX = 0.0 ! ! D235 D(19,18,21,2) -163.2502 -DE/DX = 0.0 ! ! D236 D(19,18,21,10) -119.6548 -DE/DX = 0.0 ! ! D237 D(19,18,21,22) 116.2689 -DE/DX = 0.0 ! ! D238 D(19,18,21,23) 0.0006 -DE/DX = 0.0 ! ! D239 D(20,18,21,2) 80.4814 -DE/DX = 0.0 ! ! D240 D(20,18,21,10) 124.0768 -DE/DX = 0.0 ! ! D241 D(20,18,21,22) 0.0004 -DE/DX = 0.0 ! ! D242 D(20,18,21,23) -116.2678 -DE/DX = 0.0 ! ! D243 D(2,21,22,1) -2.1287 -DE/DX = 0.0 ! ! D244 D(2,21,22,7) -34.2937 -DE/DX = 0.0 ! ! D245 D(2,21,22,8) 19.4282 -DE/DX = 0.0 ! ! D246 D(10,21,22,1) -42.4409 -DE/DX = 0.0 ! ! D247 D(10,21,22,7) -74.6059 -DE/DX = 0.0 ! ! D248 D(10,21,22,8) -20.884 -DE/DX = 0.0 ! ! D249 D(18,21,22,1) 83.5112 -DE/DX = 0.0 ! ! D250 D(18,21,22,7) 51.3462 -DE/DX = 0.0 ! ! D251 D(18,21,22,8) 105.0681 -DE/DX = 0.0 ! ! D252 D(23,21,22,1) -158.4323 -DE/DX = 0.0 ! ! D253 D(23,21,22,7) 169.4028 -DE/DX = 0.0 ! ! D254 D(23,21,22,8) -136.8753 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427165 1.146226 -0.182683 2 6 0 0.329590 0.702573 -1.084465 3 6 0 0.335559 -0.707511 -1.077842 4 6 0 1.436812 -1.133365 -0.171972 5 1 0 -0.000315 1.339220 -1.908826 6 1 0 0.011095 -1.354643 -1.896176 7 8 0 2.064180 0.011628 0.359501 8 8 0 1.870315 2.228721 0.165923 9 8 0 1.889092 -2.208747 0.186777 10 6 0 -1.381588 1.351278 0.082417 11 6 0 -2.283772 0.686427 -0.747237 12 6 0 -2.277862 -0.710304 -0.740669 13 6 0 -1.370117 -1.359665 0.095164 14 1 0 -1.223522 2.437312 -0.020039 15 1 0 -2.866423 1.236727 -1.499939 16 1 0 -2.855805 -1.272568 -1.488141 17 1 0 -1.202860 -2.445237 0.002920 18 6 0 -1.017764 -0.757513 1.411467 19 1 0 -1.772187 -1.126730 2.161653 20 1 0 -0.017737 -1.136574 1.757407 21 6 0 -1.024200 0.764536 1.404309 22 1 0 -0.027424 1.155277 1.746621 23 1 0 -1.781739 1.134402 2.151026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488190 0.000000 3 C 2.330076 1.410112 0.000000 4 C 2.279637 2.330076 1.488190 0.000000 5 H 2.248225 1.092578 2.234379 3.345993 0.000000 6 H 3.345991 2.234379 1.092578 2.248224 2.693916 7 O 1.409633 2.360349 2.360349 1.409633 3.342148 8 O 1.220535 2.503284 3.538910 3.406717 2.931732 9 O 3.406717 3.538911 2.503286 1.220535 4.533154 10 C 2.828677 2.170383 2.921199 3.765839 2.423450 11 C 3.781691 2.635079 2.985508 4.181545 2.643786 12 C 4.181540 2.985502 2.635083 3.781693 3.279079 13 C 3.765830 2.921191 2.170387 2.828679 3.629919 14 H 2.952879 2.560172 3.666005 4.455356 2.503909 15 H 4.492021 3.266870 3.769737 5.089073 2.896942 16 H 5.089068 3.769732 3.266870 4.492019 3.892587 17 H 4.455343 3.665995 2.560170 2.952873 4.407153 18 C 3.484712 3.190125 2.833840 2.945079 4.056580 19 H 4.571443 4.277978 3.887501 3.967811 5.078310 20 H 3.326089 3.402843 2.889213 2.416242 4.423927 21 C 2.945067 2.833829 3.190132 3.484719 3.515035 22 H 2.416221 2.889195 3.402841 3.326089 3.660173 23 H 3.967795 3.887491 4.277988 4.571450 4.438223 6 7 8 9 10 6 H 0.000000 7 O 3.342145 0.000000 8 O 4.533150 2.233956 0.000000 9 O 2.931734 2.233955 4.437557 0.000000 10 C 3.629931 3.707392 3.369236 4.835496 0.000000 11 C 3.279092 4.537060 4.524264 5.164031 1.394377 12 C 2.643803 4.537058 5.164025 4.524267 2.393930 13 C 2.423470 3.707387 4.835486 3.369240 2.710997 14 H 4.407163 4.103289 3.106432 5.596160 1.102248 15 H 3.892597 5.410105 5.118187 6.109929 2.172948 16 H 2.896954 5.410101 6.109924 5.118186 3.394781 17 H 2.503926 4.103277 5.596147 3.106428 3.801551 18 C 3.515056 3.346131 4.337048 3.472141 2.519076 19 H 4.438244 4.388772 5.339458 4.298356 3.258268 20 H 3.660199 2.758059 4.174060 2.693034 3.294707 21 C 4.056594 3.346130 3.472125 4.337057 1.489763 22 H 4.423930 2.758051 2.693010 4.174064 2.154473 23 H 5.078330 4.388767 4.298333 5.339468 2.118089 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393929 1.394377 0.000000 14 H 2.172220 3.396826 3.801551 0.000000 15 H 1.099487 2.171134 3.394780 2.516074 0.000000 16 H 2.171135 1.099487 2.172949 4.310786 2.509346 17 H 3.396826 2.172221 1.102248 4.882646 4.310787 18 C 2.889246 2.494347 1.489763 3.506915 3.983820 19 H 3.465674 2.975330 2.118088 4.214641 4.493387 20 H 3.838162 3.395623 2.154473 4.169639 4.935370 21 C 2.494348 2.889248 2.519077 2.206054 3.471514 22 H 3.395622 3.838161 3.294703 2.489046 4.313548 23 H 2.975339 3.465686 3.258277 2.592817 3.810059 16 17 18 19 20 16 H 0.000000 17 H 2.516076 0.000000 18 C 3.471513 2.206055 0.000000 19 H 3.810051 2.592821 1.126167 0.000000 20 H 4.313549 2.489044 1.124018 1.800446 0.000000 21 C 3.983822 3.506915 1.522080 2.170240 2.179877 22 H 4.935368 4.169634 2.179879 2.902414 2.291897 23 H 4.493401 4.214650 2.170241 2.261177 2.902407 21 22 23 21 C 0.000000 22 H 1.124018 0.000000 23 H 1.126167 1.800444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425075 1.139822 -0.238441 2 6 0 0.292066 0.705053 -1.099821 3 6 0 0.292076 -0.705059 -1.099822 4 6 0 1.425089 -1.139815 -0.238440 5 1 0 -0.066137 1.346953 -1.908141 6 1 0 -0.066112 -1.346963 -1.908147 7 8 0 2.077244 0.000008 0.273969 8 8 0 1.885920 2.218786 0.097959 9 8 0 1.885944 -2.218772 0.097966 10 6 0 -1.370638 1.355494 0.134239 11 6 0 -2.306630 0.698367 -0.663500 12 6 0 -2.306623 -0.698393 -0.663495 13 6 0 -1.370623 -1.355503 0.134250 14 1 0 -1.211803 2.441320 0.030770 15 1 0 -2.915050 1.254654 -1.390991 16 1 0 -2.915036 -1.254692 -1.390982 17 1 0 -1.211773 -2.441327 0.030790 18 6 0 -0.965832 -0.761036 1.438914 19 1 0 -1.692804 -1.130581 2.215573 20 1 0 0.044947 -1.145940 1.744840 21 6 0 -0.965835 0.761044 1.438906 22 1 0 0.044945 1.145957 1.744820 23 1 0 -1.692801 1.130596 2.215568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200836 0.8808637 0.6754177 ********************************************************************** 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 -1.36912 -1.23238 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 -0.57026 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 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205189 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829379 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264537 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263258 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263259 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080712 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080712 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892504 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151514 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892504 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897100 Mulliken atomic charges: 1 1 C 0.322702 2 C -0.205190 3 C -0.205189 4 C 0.322702 5 H 0.170621 6 H 0.170621 7 O -0.264537 8 O -0.263258 9 O -0.263259 10 C -0.080712 11 C -0.148966 12 C -0.148966 13 C -0.080712 14 H 0.138113 15 H 0.140077 16 H 0.140077 17 H 0.138113 18 C -0.151514 19 H 0.102900 20 H 0.107496 21 C -0.151514 22 H 0.107496 23 H 0.102900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034569 3 C -0.034568 4 C 0.322702 7 O -0.264537 8 O -0.263258 9 O -0.263259 10 C 0.057401 11 C -0.008889 12 C -0.008889 13 C 0.057401 18 C 0.058882 21 C 0.058881 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= 0.0000 Z= -1.7787 Tot= 5.5640 N-N= 4.705606758069D+02 E-N=-8.432727976228D+02 KE=-4.715049314847D+01 1|1|UNPC-CHWS-272|FTS|RAM1|ZDO|C10H10O3|KM1710|07-Dec-2012|0||# opt=(c alcfc,ts,noeigen) freq am1||Title Card Required||0,1|C,1.4271648946,1. 146225857,-0.182682705|C,0.3295902251,0.7025731135,-1.0844652746|C,0.3 355592809,-0.7075106345,-1.0778421058|C,1.4368119349,-1.1333652858,-0. 1719718023|H,-0.0003145673,1.3392196331,-1.9088262883|H,0.0110950953,- 1.3546428272,-1.8961759406|O,2.0641803559,0.0116277626,0.3595014204|O, 1.8703152413,2.228721243,0.1659232257|O,1.8890921054,-2.208747461,0.18 67773457|C,-1.3815878932,1.35127807,0.0824165434|C,-2.2837716119,0.686 4274946,-0.7472366135|C,-2.2778618868,-0.7103041622,-0.7406693416|C,-1 .3701169511,-1.3596647097,0.0951637575|H,-1.2235220449,2.4373116017,-0 .0200387742|H,-2.8664228059,1.2367271023,-1.499938707|H,-2.8558047634, -1.2725682058,-1.4881408286|H,-1.2028597733,-2.4452369234,0.0029198285 |C,-1.0177644823,-0.7575134727,1.4114674343|H,-1.7721870987,-1.1267295 407,2.1616525955|H,-0.0177368329,-1.1365739756,1.7574073952|C,-1.02419 95989,0.7645359809,1.4043092231|H,-0.0274241797,1.1552774191,1.7466209 224|H,-1.7817386432,1.1344019209,2.1510256898||Version=EM64W-G09RevC.0 1|State=1-A|HF=-0.0504199|RMSD=8.329e-009|RMSF=1.014e-006|Dipole=-2.04 6024,-0.0123101,-0.778145|PG=C01 [X(C10H10O3)]||@ DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING. THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 11:19:36 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\km1710\Desktop\SCAN\KM_EXO.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4271648946,1.146225857,-0.182682705 C,0,0.3295902251,0.7025731135,-1.0844652746 C,0,0.3355592809,-0.7075106345,-1.0778421058 C,0,1.4368119349,-1.1333652858,-0.1719718023 H,0,-0.0003145673,1.3392196331,-1.9088262883 H,0,0.0110950953,-1.3546428272,-1.8961759406 O,0,2.0641803559,0.0116277626,0.3595014204 O,0,1.8703152413,2.228721243,0.1659232257 O,0,1.8890921054,-2.208747461,0.1867773457 C,0,-1.3815878932,1.35127807,0.0824165434 C,0,-2.2837716119,0.6864274946,-0.7472366135 C,0,-2.2778618868,-0.7103041622,-0.7406693416 C,0,-1.3701169511,-1.3596647097,0.0951637575 H,0,-1.2235220449,2.4373116017,-0.0200387742 H,0,-2.8664228059,1.2367271023,-1.499938707 H,0,-2.8558047634,-1.2725682058,-1.4881408286 H,0,-1.2028597733,-2.4452369234,0.0029198285 C,0,-1.0177644823,-0.7575134727,1.4114674343 H,0,-1.7721870987,-1.1267295407,2.1616525955 H,0,-0.0177368329,-1.1365739756,1.7574073952 C,0,-1.0241995989,0.7645359809,1.4043092231 H,0,-0.0274241797,1.1552774191,1.7466209224 H,0,-1.7817386432,1.1344019209,2.1510256898 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.8287 calculate D2E/DX2 analytically ! ! R5 R(1,22) 2.4162 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(2,11) 2.6351 calculate D2E/DX2 analytically ! ! R10 R(2,14) 2.5602 calculate D2E/DX2 analytically ! ! R11 R(2,21) 2.8338 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R13 R(3,6) 1.0926 calculate D2E/DX2 analytically ! ! R14 R(3,12) 2.6351 calculate D2E/DX2 analytically ! ! R15 R(3,13) 2.1704 calculate D2E/DX2 analytically ! ! R16 R(3,17) 2.5602 calculate D2E/DX2 analytically ! ! R17 R(3,18) 2.8338 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(4,9) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(4,13) 2.8287 calculate D2E/DX2 analytically ! ! R21 R(4,20) 2.4162 calculate D2E/DX2 analytically ! ! R22 R(5,10) 2.4234 calculate D2E/DX2 analytically ! ! R23 R(5,11) 2.6438 calculate D2E/DX2 analytically ! ! R24 R(6,12) 2.6438 calculate D2E/DX2 analytically ! ! R25 R(6,13) 2.4235 calculate D2E/DX2 analytically ! ! R26 R(7,20) 2.7581 calculate D2E/DX2 analytically ! ! R27 R(7,22) 2.7581 calculate D2E/DX2 analytically ! ! R28 R(8,22) 2.693 calculate D2E/DX2 analytically ! ! R29 R(9,20) 2.693 calculate D2E/DX2 analytically ! ! R30 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.1022 calculate D2E/DX2 analytically ! ! R32 R(10,21) 1.4898 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.3968 calculate D2E/DX2 analytically ! ! R34 R(11,15) 1.0995 calculate D2E/DX2 analytically ! ! R35 R(12,13) 1.3944 calculate D2E/DX2 analytically ! ! R36 R(12,16) 1.0995 calculate D2E/DX2 analytically ! ! R37 R(13,17) 1.1022 calculate D2E/DX2 analytically ! ! R38 R(13,18) 1.4898 calculate D2E/DX2 analytically ! ! R39 R(18,19) 1.1262 calculate D2E/DX2 analytically ! ! R40 R(18,20) 1.124 calculate D2E/DX2 analytically ! ! R41 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R42 R(21,22) 1.124 calculate D2E/DX2 analytically ! ! R43 R(21,23) 1.1262 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0508 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.8498 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 92.3479 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 116.0992 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 118.1004 calculate D2E/DX2 analytically ! ! A6 A(8,1,10) 105.6322 calculate D2E/DX2 analytically ! ! A7 A(10,1,22) 47.7108 calculate D2E/DX2 analytically ! ! A8 A(1,2,3) 106.9862 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 120.4101 calculate D2E/DX2 analytically ! ! A10 A(1,2,11) 130.9745 calculate D2E/DX2 analytically ! ! A11 A(1,2,14) 89.6264 calculate D2E/DX2 analytically ! ! A12 A(1,2,21) 79.2595 calculate D2E/DX2 analytically ! ! A13 A(3,2,5) 125.9806 calculate D2E/DX2 analytically ! ! A14 A(3,2,10) 107.4393 calculate D2E/DX2 analytically ! ! A15 A(3,2,11) 89.855 calculate D2E/DX2 analytically ! ! A16 A(3,2,14) 132.7022 calculate D2E/DX2 analytically ! ! A17 A(3,2,21) 91.1324 calculate D2E/DX2 analytically ! ! A18 A(5,2,14) 74.6741 calculate D2E/DX2 analytically ! ! A19 A(5,2,21) 120.3744 calculate D2E/DX2 analytically ! ! A20 A(11,2,14) 49.4056 calculate D2E/DX2 analytically ! ! A21 A(11,2,21) 54.123 calculate D2E/DX2 analytically ! ! A22 A(14,2,21) 47.9512 calculate D2E/DX2 analytically ! ! A23 A(2,3,4) 106.9862 calculate D2E/DX2 analytically ! ! A24 A(2,3,6) 125.9806 calculate D2E/DX2 analytically ! ! A25 A(2,3,12) 89.8546 calculate D2E/DX2 analytically ! ! A26 A(2,3,13) 107.4386 calculate D2E/DX2 analytically ! ! A27 A(2,3,17) 132.7016 calculate D2E/DX2 analytically ! ! A28 A(2,3,18) 91.1316 calculate D2E/DX2 analytically ! ! A29 A(4,3,6) 120.41 calculate D2E/DX2 analytically ! ! A30 A(4,3,12) 130.9743 calculate D2E/DX2 analytically ! ! A31 A(4,3,17) 89.6261 calculate D2E/DX2 analytically ! ! A32 A(4,3,18) 79.2596 calculate D2E/DX2 analytically ! ! A33 A(6,3,17) 74.6751 calculate D2E/DX2 analytically ! ! A34 A(6,3,18) 120.3752 calculate D2E/DX2 analytically ! ! A35 A(12,3,17) 49.4056 calculate D2E/DX2 analytically ! ! A36 A(12,3,18) 54.1228 calculate D2E/DX2 analytically ! ! A37 A(17,3,18) 47.9511 calculate D2E/DX2 analytically ! ! A38 A(3,4,7) 109.0508 calculate D2E/DX2 analytically ! ! A39 A(3,4,9) 134.8499 calculate D2E/DX2 analytically ! ! A40 A(3,4,20) 92.3479 calculate D2E/DX2 analytically ! ! A41 A(7,4,9) 116.0991 calculate D2E/DX2 analytically ! ! A42 A(7,4,13) 118.1 calculate D2E/DX2 analytically ! ! A43 A(9,4,13) 105.6324 calculate D2E/DX2 analytically ! ! A44 A(13,4,20) 47.7107 calculate D2E/DX2 analytically ! ! A45 A(1,7,4) 107.9173 calculate D2E/DX2 analytically ! ! A46 A(1,7,20) 100.8892 calculate D2E/DX2 analytically ! ! A47 A(4,7,22) 100.8896 calculate D2E/DX2 analytically ! ! A48 A(20,7,22) 49.1006 calculate D2E/DX2 analytically ! ! A49 A(1,10,5) 49.9608 calculate D2E/DX2 analytically ! ! A50 A(1,10,11) 123.5134 calculate D2E/DX2 analytically ! ! A51 A(1,10,14) 85.4298 calculate D2E/DX2 analytically ! ! A52 A(1,10,21) 79.4206 calculate D2E/DX2 analytically ! ! A53 A(5,10,14) 81.1873 calculate D2E/DX2 analytically ! ! A54 A(5,10,21) 126.1839 calculate D2E/DX2 analytically ! ! A55 A(11,10,14) 120.4823 calculate D2E/DX2 analytically ! ! A56 A(11,10,21) 119.6948 calculate D2E/DX2 analytically ! ! A57 A(14,10,21) 115.8573 calculate D2E/DX2 analytically ! ! A58 A(2,11,12) 90.1451 calculate D2E/DX2 analytically ! ! A59 A(2,11,15) 115.7779 calculate D2E/DX2 analytically ! ! A60 A(5,11,12) 104.2009 calculate D2E/DX2 analytically ! ! A61 A(5,11,15) 91.9103 calculate D2E/DX2 analytically ! ! A62 A(10,11,12) 118.1164 calculate D2E/DX2 analytically ! ! A63 A(10,11,15) 120.7678 calculate D2E/DX2 analytically ! ! A64 A(12,11,15) 120.3949 calculate D2E/DX2 analytically ! ! A65 A(3,12,11) 90.1452 calculate D2E/DX2 analytically ! ! A66 A(3,12,16) 115.7777 calculate D2E/DX2 analytically ! ! A67 A(6,12,11) 104.2007 calculate D2E/DX2 analytically ! ! A68 A(6,12,16) 91.9101 calculate D2E/DX2 analytically ! ! A69 A(11,12,13) 118.1163 calculate D2E/DX2 analytically ! ! A70 A(11,12,16) 120.3949 calculate D2E/DX2 analytically ! ! A71 A(13,12,16) 120.7679 calculate D2E/DX2 analytically ! ! A72 A(4,13,6) 49.9606 calculate D2E/DX2 analytically ! ! A73 A(4,13,12) 123.5134 calculate D2E/DX2 analytically ! ! A74 A(4,13,17) 85.4294 calculate D2E/DX2 analytically ! ! A75 A(4,13,18) 79.421 calculate D2E/DX2 analytically ! ! A76 A(6,13,17) 81.1872 calculate D2E/DX2 analytically ! ! A77 A(6,13,18) 126.1841 calculate D2E/DX2 analytically ! ! A78 A(12,13,17) 120.4824 calculate D2E/DX2 analytically ! ! A79 A(12,13,18) 119.6946 calculate D2E/DX2 analytically ! ! A80 A(17,13,18) 115.8573 calculate D2E/DX2 analytically ! ! A81 A(3,18,19) 155.6239 calculate D2E/DX2 analytically ! ! A82 A(3,18,20) 81.4556 calculate D2E/DX2 analytically ! ! A83 A(3,18,21) 88.868 calculate D2E/DX2 analytically ! ! A84 A(13,18,19) 107.3148 calculate D2E/DX2 analytically ! ! A85 A(13,18,20) 110.2461 calculate D2E/DX2 analytically ! ! A86 A(13,18,21) 113.5175 calculate D2E/DX2 analytically ! ! A87 A(19,18,20) 106.2855 calculate D2E/DX2 analytically ! ! A88 A(19,18,21) 109.1563 calculate D2E/DX2 analytically ! ! A89 A(20,18,21) 110.0256 calculate D2E/DX2 analytically ! ! A90 A(4,20,18) 106.8208 calculate D2E/DX2 analytically ! ! A91 A(7,20,9) 48.3686 calculate D2E/DX2 analytically ! ! A92 A(7,20,18) 112.0364 calculate D2E/DX2 analytically ! ! A93 A(9,20,18) 125.7832 calculate D2E/DX2 analytically ! ! A94 A(2,21,18) 88.8681 calculate D2E/DX2 analytically ! ! A95 A(2,21,22) 81.4552 calculate D2E/DX2 analytically ! ! A96 A(2,21,23) 155.624 calculate D2E/DX2 analytically ! ! A97 A(10,21,18) 113.5175 calculate D2E/DX2 analytically ! ! A98 A(10,21,22) 110.246 calculate D2E/DX2 analytically ! ! A99 A(10,21,23) 107.3149 calculate D2E/DX2 analytically ! ! A100 A(18,21,22) 110.0256 calculate D2E/DX2 analytically ! ! A101 A(18,21,23) 109.1564 calculate D2E/DX2 analytically ! ! A102 A(22,21,23) 106.2853 calculate D2E/DX2 analytically ! ! A103 A(1,22,21) 106.8212 calculate D2E/DX2 analytically ! ! A104 A(7,22,8) 48.3689 calculate D2E/DX2 analytically ! ! A105 A(7,22,21) 112.0368 calculate D2E/DX2 analytically ! ! A106 A(8,22,21) 125.7838 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -0.5683 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -153.6428 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,11) 104.6083 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 134.4349 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,21) 87.3164 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,3) 179.2638 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,5) 26.1893 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,11) -75.5595 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,14) -45.733 calculate D2E/DX2 analytically ! ! D10 D(8,1,2,21) -92.8515 calculate D2E/DX2 analytically ! ! D11 D(22,1,2,3) -89.4349 calculate D2E/DX2 analytically ! ! D12 D(22,1,2,5) 117.4906 calculate D2E/DX2 analytically ! ! D13 D(22,1,2,11) 15.7417 calculate D2E/DX2 analytically ! ! D14 D(22,1,2,14) 45.5683 calculate D2E/DX2 analytically ! ! D15 D(22,1,2,21) -1.5502 calculate D2E/DX2 analytically ! ! D16 D(2,1,7,4) 0.9236 calculate D2E/DX2 analytically ! ! D17 D(2,1,7,20) -62.0284 calculate D2E/DX2 analytically ! ! D18 D(8,1,7,4) -178.9438 calculate D2E/DX2 analytically ! ! D19 D(8,1,7,20) 118.1041 calculate D2E/DX2 analytically ! ! D20 D(10,1,7,4) 54.0624 calculate D2E/DX2 analytically ! ! D21 D(10,1,7,20) -8.8897 calculate D2E/DX2 analytically ! ! D22 D(7,1,10,5) -121.9587 calculate D2E/DX2 analytically ! ! D23 D(7,1,10,11) -80.4042 calculate D2E/DX2 analytically ! ! D24 D(7,1,10,14) 155.7179 calculate D2E/DX2 analytically ! ! D25 D(7,1,10,21) 38.3297 calculate D2E/DX2 analytically ! ! D26 D(8,1,10,5) 106.1841 calculate D2E/DX2 analytically ! ! D27 D(8,1,10,11) 147.7386 calculate D2E/DX2 analytically ! ! D28 D(8,1,10,14) 23.8608 calculate D2E/DX2 analytically ! ! D29 D(8,1,10,21) -93.5275 calculate D2E/DX2 analytically ! ! D30 D(22,1,10,5) -179.6283 calculate D2E/DX2 analytically ! ! D31 D(22,1,10,11) -138.0737 calculate D2E/DX2 analytically ! ! D32 D(22,1,10,14) 98.0484 calculate D2E/DX2 analytically ! ! D33 D(22,1,10,21) -19.3398 calculate D2E/DX2 analytically ! ! D34 D(2,1,22,21) 4.0143 calculate D2E/DX2 analytically ! ! D35 D(10,1,22,21) 26.7922 calculate D2E/DX2 analytically ! ! D36 D(1,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,6) -151.1437 calculate D2E/DX2 analytically ! ! D38 D(1,2,3,12) 133.2247 calculate D2E/DX2 analytically ! ! D39 D(1,2,3,13) 106.1727 calculate D2E/DX2 analytically ! ! D40 D(1,2,3,17) 105.8198 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,18) 79.1136 calculate D2E/DX2 analytically ! ! D42 D(5,2,3,4) 151.1443 calculate D2E/DX2 analytically ! ! D43 D(5,2,3,6) 0.0004 calculate D2E/DX2 analytically ! ! D44 D(5,2,3,12) -75.6312 calculate D2E/DX2 analytically ! ! D45 D(5,2,3,13) -102.6831 calculate D2E/DX2 analytically ! ! D46 D(5,2,3,17) -103.0361 calculate D2E/DX2 analytically ! ! D47 D(5,2,3,18) -129.7422 calculate D2E/DX2 analytically ! ! D48 D(10,2,3,4) -106.1728 calculate D2E/DX2 analytically ! ! D49 D(10,2,3,6) 102.6833 calculate D2E/DX2 analytically ! ! D50 D(10,2,3,12) 27.0517 calculate D2E/DX2 analytically ! ! D51 D(10,2,3,13) -0.0002 calculate D2E/DX2 analytically ! ! D52 D(10,2,3,17) -0.3532 calculate D2E/DX2 analytically ! ! D53 D(10,2,3,18) -27.0593 calculate D2E/DX2 analytically ! ! D54 D(11,2,3,4) -133.2246 calculate D2E/DX2 analytically ! ! D55 D(11,2,3,6) 75.6315 calculate D2E/DX2 analytically ! ! D56 D(11,2,3,12) -0.0001 calculate D2E/DX2 analytically ! ! D57 D(11,2,3,13) -27.0521 calculate D2E/DX2 analytically ! ! D58 D(11,2,3,17) -27.4051 calculate D2E/DX2 analytically ! ! D59 D(11,2,3,18) -54.1112 calculate D2E/DX2 analytically ! ! D60 D(14,2,3,4) -105.8201 calculate D2E/DX2 analytically ! ! D61 D(14,2,3,6) 103.036 calculate D2E/DX2 analytically ! ! D62 D(14,2,3,12) 27.4044 calculate D2E/DX2 analytically ! ! D63 D(14,2,3,13) 0.3525 calculate D2E/DX2 analytically ! ! D64 D(14,2,3,17) -0.0005 calculate D2E/DX2 analytically ! ! D65 D(14,2,3,18) -26.7066 calculate D2E/DX2 analytically ! ! D66 D(21,2,3,4) -79.1134 calculate D2E/DX2 analytically ! ! D67 D(21,2,3,6) 129.7427 calculate D2E/DX2 analytically ! ! D68 D(21,2,3,12) 54.1111 calculate D2E/DX2 analytically ! ! D69 D(21,2,3,13) 27.0591 calculate D2E/DX2 analytically ! ! D70 D(21,2,3,17) 26.7062 calculate D2E/DX2 analytically ! ! D71 D(21,2,3,18) 0.0001 calculate D2E/DX2 analytically ! ! D72 D(1,2,11,12) -112.6277 calculate D2E/DX2 analytically ! ! D73 D(1,2,11,15) 123.1022 calculate D2E/DX2 analytically ! ! D74 D(3,2,11,12) 0.0003 calculate D2E/DX2 analytically ! ! D75 D(3,2,11,15) -124.2698 calculate D2E/DX2 analytically ! ! D76 D(14,2,11,12) -153.5475 calculate D2E/DX2 analytically ! ! D77 D(14,2,11,15) 82.1824 calculate D2E/DX2 analytically ! ! D78 D(21,2,11,12) -91.5022 calculate D2E/DX2 analytically ! ! D79 D(21,2,11,15) 144.2277 calculate D2E/DX2 analytically ! ! D80 D(1,2,21,18) -107.0773 calculate D2E/DX2 analytically ! ! D81 D(1,2,21,22) 3.3685 calculate D2E/DX2 analytically ! ! D82 D(1,2,21,23) 114.1908 calculate D2E/DX2 analytically ! ! D83 D(3,2,21,18) -0.0001 calculate D2E/DX2 analytically ! ! D84 D(3,2,21,22) 110.4457 calculate D2E/DX2 analytically ! ! D85 D(3,2,21,23) -138.732 calculate D2E/DX2 analytically ! ! D86 D(5,2,21,18) 133.8442 calculate D2E/DX2 analytically ! ! D87 D(5,2,21,22) -115.71 calculate D2E/DX2 analytically ! ! D88 D(5,2,21,23) -4.8877 calculate D2E/DX2 analytically ! ! D89 D(11,2,21,18) 89.0018 calculate D2E/DX2 analytically ! ! D90 D(11,2,21,22) -160.5524 calculate D2E/DX2 analytically ! ! D91 D(11,2,21,23) -49.7301 calculate D2E/DX2 analytically ! ! D92 D(14,2,21,18) 153.5912 calculate D2E/DX2 analytically ! ! D93 D(14,2,21,22) -95.9631 calculate D2E/DX2 analytically ! ! D94 D(14,2,21,23) 14.8593 calculate D2E/DX2 analytically ! ! D95 D(2,3,4,7) 0.568 calculate D2E/DX2 analytically ! ! D96 D(2,3,4,9) -179.2643 calculate D2E/DX2 analytically ! ! D97 D(2,3,4,20) 89.4341 calculate D2E/DX2 analytically ! ! D98 D(6,3,4,7) 153.6423 calculate D2E/DX2 analytically ! ! D99 D(6,3,4,9) -26.19 calculate D2E/DX2 analytically ! ! D100 D(6,3,4,20) -117.4916 calculate D2E/DX2 analytically ! ! D101 D(12,3,4,7) -104.608 calculate D2E/DX2 analytically ! ! D102 D(12,3,4,9) 75.5597 calculate D2E/DX2 analytically ! ! D103 D(12,3,4,20) -15.7419 calculate D2E/DX2 analytically ! ! D104 D(17,3,4,7) -134.4344 calculate D2E/DX2 analytically ! ! D105 D(17,3,4,9) 45.7333 calculate D2E/DX2 analytically ! ! D106 D(17,3,4,20) -45.5683 calculate D2E/DX2 analytically ! ! D107 D(18,3,4,7) -87.3159 calculate D2E/DX2 analytically ! ! D108 D(18,3,4,9) 92.8518 calculate D2E/DX2 analytically ! ! D109 D(18,3,4,20) 1.5502 calculate D2E/DX2 analytically ! ! D110 D(2,3,12,11) 0.0003 calculate D2E/DX2 analytically ! ! D111 D(2,3,12,16) 124.2704 calculate D2E/DX2 analytically ! ! D112 D(4,3,12,11) 112.6278 calculate D2E/DX2 analytically ! ! D113 D(4,3,12,16) -123.1021 calculate D2E/DX2 analytically ! ! D114 D(17,3,12,11) 153.5473 calculate D2E/DX2 analytically ! ! D115 D(17,3,12,16) -82.1825 calculate D2E/DX2 analytically ! ! D116 D(18,3,12,11) 91.5021 calculate D2E/DX2 analytically ! ! D117 D(18,3,12,16) -144.2278 calculate D2E/DX2 analytically ! ! D118 D(2,3,18,19) 138.7305 calculate D2E/DX2 analytically ! ! D119 D(2,3,18,20) -110.4458 calculate D2E/DX2 analytically ! ! D120 D(2,3,18,21) -0.0001 calculate D2E/DX2 analytically ! ! D121 D(4,3,18,19) -114.1922 calculate D2E/DX2 analytically ! ! D122 D(4,3,18,20) -3.3684 calculate D2E/DX2 analytically ! ! D123 D(4,3,18,21) 107.0772 calculate D2E/DX2 analytically ! ! D124 D(6,3,18,19) 4.8863 calculate D2E/DX2 analytically ! ! D125 D(6,3,18,20) 115.7101 calculate D2E/DX2 analytically ! ! D126 D(6,3,18,21) -133.8443 calculate D2E/DX2 analytically ! ! D127 D(12,3,18,19) 49.7286 calculate D2E/DX2 analytically ! ! D128 D(12,3,18,20) 160.5523 calculate D2E/DX2 analytically ! ! D129 D(12,3,18,21) -89.002 calculate D2E/DX2 analytically ! ! D130 D(17,3,18,19) -14.861 calculate D2E/DX2 analytically ! ! D131 D(17,3,18,20) 95.9627 calculate D2E/DX2 analytically ! ! D132 D(17,3,18,21) -153.5916 calculate D2E/DX2 analytically ! ! D133 D(3,4,7,1) -0.9235 calculate D2E/DX2 analytically ! ! D134 D(3,4,7,22) 62.028 calculate D2E/DX2 analytically ! ! D135 D(9,4,7,1) 178.9441 calculate D2E/DX2 analytically ! ! D136 D(9,4,7,22) -118.1044 calculate D2E/DX2 analytically ! ! D137 D(13,4,7,1) -54.0624 calculate D2E/DX2 analytically ! ! D138 D(13,4,7,22) 8.8892 calculate D2E/DX2 analytically ! ! D139 D(7,4,13,6) 121.9589 calculate D2E/DX2 analytically ! ! D140 D(7,4,13,12) 80.4048 calculate D2E/DX2 analytically ! ! D141 D(7,4,13,17) -155.7175 calculate D2E/DX2 analytically ! ! D142 D(7,4,13,18) -38.3292 calculate D2E/DX2 analytically ! ! D143 D(9,4,13,6) -106.1842 calculate D2E/DX2 analytically ! ! D144 D(9,4,13,12) -147.7383 calculate D2E/DX2 analytically ! ! D145 D(9,4,13,17) -23.8606 calculate D2E/DX2 analytically ! ! D146 D(9,4,13,18) 93.5277 calculate D2E/DX2 analytically ! ! D147 D(20,4,13,6) 179.628 calculate D2E/DX2 analytically ! ! D148 D(20,4,13,12) 138.0739 calculate D2E/DX2 analytically ! ! D149 D(20,4,13,17) -98.0484 calculate D2E/DX2 analytically ! ! D150 D(20,4,13,18) 19.3398 calculate D2E/DX2 analytically ! ! D151 D(3,4,20,18) -4.0142 calculate D2E/DX2 analytically ! ! D152 D(13,4,20,18) -26.7922 calculate D2E/DX2 analytically ! ! D153 D(2,5,10,11) -110.5479 calculate D2E/DX2 analytically ! ! D154 D(3,6,12,13) -59.1571 calculate D2E/DX2 analytically ! ! D155 D(1,7,20,9) 137.5527 calculate D2E/DX2 analytically ! ! D156 D(1,7,20,18) 18.5931 calculate D2E/DX2 analytically ! ! D157 D(22,7,20,9) 172.7289 calculate D2E/DX2 analytically ! ! D158 D(22,7,20,18) 53.7693 calculate D2E/DX2 analytically ! ! D159 D(4,7,22,8) -137.5526 calculate D2E/DX2 analytically ! ! D160 D(4,7,22,21) -18.5925 calculate D2E/DX2 analytically ! ! D161 D(20,7,22,8) -172.7293 calculate D2E/DX2 analytically ! ! D162 D(20,7,22,21) -53.7692 calculate D2E/DX2 analytically ! ! D163 D(1,10,11,12) 62.7724 calculate D2E/DX2 analytically ! ! D164 D(1,10,11,15) -107.5373 calculate D2E/DX2 analytically ! ! D165 D(14,10,11,12) 168.9675 calculate D2E/DX2 analytically ! ! D166 D(14,10,11,15) -1.3422 calculate D2E/DX2 analytically ! ! D167 D(21,10,11,12) -34.3591 calculate D2E/DX2 analytically ! ! D168 D(21,10,11,15) 155.3312 calculate D2E/DX2 analytically ! ! D169 D(1,10,21,18) -89.8102 calculate D2E/DX2 analytically ! ! D170 D(1,10,21,22) 34.1463 calculate D2E/DX2 analytically ! ! D171 D(1,10,21,23) 149.4908 calculate D2E/DX2 analytically ! ! D172 D(5,10,21,18) -71.1513 calculate D2E/DX2 analytically ! ! D173 D(5,10,21,22) 52.8053 calculate D2E/DX2 analytically ! ! D174 D(5,10,21,23) 168.1498 calculate D2E/DX2 analytically ! ! D175 D(11,10,21,18) 32.8789 calculate D2E/DX2 analytically ! ! D176 D(11,10,21,22) 156.8355 calculate D2E/DX2 analytically ! ! D177 D(11,10,21,23) -87.82 calculate D2E/DX2 analytically ! ! D178 D(14,10,21,18) -169.4057 calculate D2E/DX2 analytically ! ! D179 D(14,10,21,22) -45.4491 calculate D2E/DX2 analytically ! ! D180 D(14,10,21,23) 69.8953 calculate D2E/DX2 analytically ! ! D181 D(2,11,12,3) -0.0001 calculate D2E/DX2 analytically ! ! D182 D(2,11,12,6) -19.5221 calculate D2E/DX2 analytically ! ! D183 D(2,11,12,13) 49.9717 calculate D2E/DX2 analytically ! ! D184 D(2,11,12,16) -120.3755 calculate D2E/DX2 analytically ! ! D185 D(5,11,12,3) 19.5218 calculate D2E/DX2 analytically ! ! D186 D(5,11,12,6) -0.0002 calculate D2E/DX2 analytically ! ! D187 D(5,11,12,13) 69.4937 calculate D2E/DX2 analytically ! ! D188 D(5,11,12,16) -100.8535 calculate D2E/DX2 analytically ! ! D189 D(10,11,12,3) -49.9719 calculate D2E/DX2 analytically ! ! D190 D(10,11,12,6) -69.4939 calculate D2E/DX2 analytically ! ! D191 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D192 D(10,11,12,16) -170.3472 calculate D2E/DX2 analytically ! ! D193 D(15,11,12,3) 120.3754 calculate D2E/DX2 analytically ! ! D194 D(15,11,12,6) 100.8534 calculate D2E/DX2 analytically ! ! D195 D(15,11,12,13) 170.3473 calculate D2E/DX2 analytically ! ! D196 D(15,11,12,16) 0.0001 calculate D2E/DX2 analytically ! ! D197 D(11,12,13,4) -62.7728 calculate D2E/DX2 analytically ! ! D198 D(11,12,13,17) -168.9674 calculate D2E/DX2 analytically ! ! D199 D(11,12,13,18) 34.3593 calculate D2E/DX2 analytically ! ! D200 D(16,12,13,4) 107.5369 calculate D2E/DX2 analytically ! ! D201 D(16,12,13,17) 1.3422 calculate D2E/DX2 analytically ! ! D202 D(16,12,13,18) -155.331 calculate D2E/DX2 analytically ! ! D203 D(4,13,18,19) -149.4914 calculate D2E/DX2 analytically ! ! D204 D(4,13,18,20) -34.1467 calculate D2E/DX2 analytically ! ! D205 D(4,13,18,21) 89.8099 calculate D2E/DX2 analytically ! ! D206 D(6,13,18,19) -168.1506 calculate D2E/DX2 analytically ! ! D207 D(6,13,18,20) -52.8059 calculate D2E/DX2 analytically ! ! D208 D(6,13,18,21) 71.1507 calculate D2E/DX2 analytically ! ! D209 D(12,13,18,19) 87.8192 calculate D2E/DX2 analytically ! ! D210 D(12,13,18,20) -156.8361 calculate D2E/DX2 analytically ! ! D211 D(12,13,18,21) -32.8796 calculate D2E/DX2 analytically ! ! D212 D(17,13,18,19) -69.8961 calculate D2E/DX2 analytically ! ! D213 D(17,13,18,20) 45.4486 calculate D2E/DX2 analytically ! ! D214 D(17,13,18,21) 169.4052 calculate D2E/DX2 analytically ! ! D215 D(3,18,20,4) 2.1287 calculate D2E/DX2 analytically ! ! D216 D(3,18,20,7) 34.2934 calculate D2E/DX2 analytically ! ! D217 D(3,18,20,9) -19.4279 calculate D2E/DX2 analytically ! ! D218 D(13,18,20,4) 42.4409 calculate D2E/DX2 analytically ! ! D219 D(13,18,20,7) 74.6056 calculate D2E/DX2 analytically ! ! D220 D(13,18,20,9) 20.8843 calculate D2E/DX2 analytically ! ! D221 D(19,18,20,4) 158.4323 calculate D2E/DX2 analytically ! ! D222 D(19,18,20,7) -169.403 calculate D2E/DX2 analytically ! ! D223 D(19,18,20,9) 136.8757 calculate D2E/DX2 analytically ! ! D224 D(21,18,20,4) -83.5113 calculate D2E/DX2 analytically ! ! D225 D(21,18,20,7) -51.3465 calculate D2E/DX2 analytically ! ! D226 D(21,18,20,9) -105.0678 calculate D2E/DX2 analytically ! ! D227 D(3,18,21,2) 0.0 calculate D2E/DX2 analytically ! ! D228 D(3,18,21,10) 43.5954 calculate D2E/DX2 analytically ! ! D229 D(3,18,21,22) -80.4809 calculate D2E/DX2 analytically ! ! D230 D(3,18,21,23) 163.2509 calculate D2E/DX2 analytically ! ! D231 D(13,18,21,2) -43.595 calculate D2E/DX2 analytically ! ! D232 D(13,18,21,10) 0.0004 calculate D2E/DX2 analytically ! ! D233 D(13,18,21,22) -124.0759 calculate D2E/DX2 analytically ! ! D234 D(13,18,21,23) 119.6558 calculate D2E/DX2 analytically ! ! D235 D(19,18,21,2) -163.2502 calculate D2E/DX2 analytically ! ! D236 D(19,18,21,10) -119.6548 calculate D2E/DX2 analytically ! ! D237 D(19,18,21,22) 116.2689 calculate D2E/DX2 analytically ! ! D238 D(19,18,21,23) 0.0006 calculate D2E/DX2 analytically ! ! D239 D(20,18,21,2) 80.4814 calculate D2E/DX2 analytically ! ! D240 D(20,18,21,10) 124.0768 calculate D2E/DX2 analytically ! ! D241 D(20,18,21,22) 0.0004 calculate D2E/DX2 analytically ! ! D242 D(20,18,21,23) -116.2678 calculate D2E/DX2 analytically ! ! D243 D(2,21,22,1) -2.1287 calculate D2E/DX2 analytically ! ! D244 D(2,21,22,7) -34.2937 calculate D2E/DX2 analytically ! ! D245 D(2,21,22,8) 19.4282 calculate D2E/DX2 analytically ! ! D246 D(10,21,22,1) -42.4409 calculate D2E/DX2 analytically ! ! D247 D(10,21,22,7) -74.6059 calculate D2E/DX2 analytically ! ! D248 D(10,21,22,8) -20.884 calculate D2E/DX2 analytically ! ! D249 D(18,21,22,1) 83.5112 calculate D2E/DX2 analytically ! ! D250 D(18,21,22,7) 51.3462 calculate D2E/DX2 analytically ! ! D251 D(18,21,22,8) 105.0681 calculate D2E/DX2 analytically ! ! D252 D(23,21,22,1) -158.4323 calculate D2E/DX2 analytically ! ! D253 D(23,21,22,7) 169.4028 calculate D2E/DX2 analytically ! ! D254 D(23,21,22,8) -136.8753 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 1.427165 1.146226 -0.182683 2 6 0 0.329590 0.702573 -1.084465 3 6 0 0.335559 -0.707511 -1.077842 4 6 0 1.436812 -1.133365 -0.171972 5 1 0 -0.000315 1.339220 -1.908826 6 1 0 0.011095 -1.354643 -1.896176 7 8 0 2.064180 0.011628 0.359501 8 8 0 1.870315 2.228721 0.165923 9 8 0 1.889092 -2.208747 0.186777 10 6 0 -1.381588 1.351278 0.082417 11 6 0 -2.283772 0.686427 -0.747237 12 6 0 -2.277862 -0.710304 -0.740669 13 6 0 -1.370117 -1.359665 0.095164 14 1 0 -1.223522 2.437312 -0.020039 15 1 0 -2.866423 1.236727 -1.499939 16 1 0 -2.855805 -1.272568 -1.488141 17 1 0 -1.202860 -2.445237 0.002920 18 6 0 -1.017764 -0.757513 1.411467 19 1 0 -1.772187 -1.126730 2.161653 20 1 0 -0.017737 -1.136574 1.757407 21 6 0 -1.024200 0.764536 1.404309 22 1 0 -0.027424 1.155277 1.746621 23 1 0 -1.781739 1.134402 2.151026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488190 0.000000 3 C 2.330076 1.410112 0.000000 4 C 2.279637 2.330076 1.488190 0.000000 5 H 2.248225 1.092578 2.234379 3.345993 0.000000 6 H 3.345991 2.234379 1.092578 2.248224 2.693916 7 O 1.409633 2.360349 2.360349 1.409633 3.342148 8 O 1.220535 2.503284 3.538910 3.406717 2.931732 9 O 3.406717 3.538911 2.503286 1.220535 4.533154 10 C 2.828677 2.170383 2.921199 3.765839 2.423450 11 C 3.781691 2.635079 2.985508 4.181545 2.643786 12 C 4.181540 2.985502 2.635083 3.781693 3.279079 13 C 3.765830 2.921191 2.170387 2.828679 3.629919 14 H 2.952879 2.560172 3.666005 4.455356 2.503909 15 H 4.492021 3.266870 3.769737 5.089073 2.896942 16 H 5.089068 3.769732 3.266870 4.492019 3.892587 17 H 4.455343 3.665995 2.560170 2.952873 4.407153 18 C 3.484712 3.190125 2.833840 2.945079 4.056580 19 H 4.571443 4.277978 3.887501 3.967811 5.078310 20 H 3.326089 3.402843 2.889213 2.416242 4.423927 21 C 2.945067 2.833829 3.190132 3.484719 3.515035 22 H 2.416221 2.889195 3.402841 3.326089 3.660173 23 H 3.967795 3.887491 4.277988 4.571450 4.438223 6 7 8 9 10 6 H 0.000000 7 O 3.342145 0.000000 8 O 4.533150 2.233956 0.000000 9 O 2.931734 2.233955 4.437557 0.000000 10 C 3.629931 3.707392 3.369236 4.835496 0.000000 11 C 3.279092 4.537060 4.524264 5.164031 1.394377 12 C 2.643803 4.537058 5.164025 4.524267 2.393930 13 C 2.423470 3.707387 4.835486 3.369240 2.710997 14 H 4.407163 4.103289 3.106432 5.596160 1.102248 15 H 3.892597 5.410105 5.118187 6.109929 2.172948 16 H 2.896954 5.410101 6.109924 5.118186 3.394781 17 H 2.503926 4.103277 5.596147 3.106428 3.801551 18 C 3.515056 3.346131 4.337048 3.472141 2.519076 19 H 4.438244 4.388772 5.339458 4.298356 3.258268 20 H 3.660199 2.758059 4.174060 2.693034 3.294707 21 C 4.056594 3.346130 3.472125 4.337057 1.489763 22 H 4.423930 2.758051 2.693010 4.174064 2.154473 23 H 5.078330 4.388767 4.298333 5.339468 2.118089 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393929 1.394377 0.000000 14 H 2.172220 3.396826 3.801551 0.000000 15 H 1.099487 2.171134 3.394780 2.516074 0.000000 16 H 2.171135 1.099487 2.172949 4.310786 2.509346 17 H 3.396826 2.172221 1.102248 4.882646 4.310787 18 C 2.889246 2.494347 1.489763 3.506915 3.983820 19 H 3.465674 2.975330 2.118088 4.214641 4.493387 20 H 3.838162 3.395623 2.154473 4.169639 4.935370 21 C 2.494348 2.889248 2.519077 2.206054 3.471514 22 H 3.395622 3.838161 3.294703 2.489046 4.313548 23 H 2.975339 3.465686 3.258277 2.592817 3.810059 16 17 18 19 20 16 H 0.000000 17 H 2.516076 0.000000 18 C 3.471513 2.206055 0.000000 19 H 3.810051 2.592821 1.126167 0.000000 20 H 4.313549 2.489044 1.124018 1.800446 0.000000 21 C 3.983822 3.506915 1.522080 2.170240 2.179877 22 H 4.935368 4.169634 2.179879 2.902414 2.291897 23 H 4.493401 4.214650 2.170241 2.261177 2.902407 21 22 23 21 C 0.000000 22 H 1.124018 0.000000 23 H 1.126167 1.800444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425075 1.139822 -0.238441 2 6 0 0.292066 0.705053 -1.099821 3 6 0 0.292076 -0.705059 -1.099822 4 6 0 1.425089 -1.139815 -0.238440 5 1 0 -0.066137 1.346953 -1.908141 6 1 0 -0.066112 -1.346963 -1.908147 7 8 0 2.077244 0.000008 0.273969 8 8 0 1.885920 2.218786 0.097959 9 8 0 1.885944 -2.218772 0.097966 10 6 0 -1.370638 1.355494 0.134239 11 6 0 -2.306630 0.698367 -0.663500 12 6 0 -2.306623 -0.698393 -0.663495 13 6 0 -1.370623 -1.355503 0.134250 14 1 0 -1.211803 2.441320 0.030770 15 1 0 -2.915050 1.254654 -1.390991 16 1 0 -2.915036 -1.254692 -1.390982 17 1 0 -1.211773 -2.441327 0.030790 18 6 0 -0.965832 -0.761036 1.438914 19 1 0 -1.692804 -1.130581 2.215573 20 1 0 0.044947 -1.145940 1.744840 21 6 0 -0.965835 0.761044 1.438906 22 1 0 0.044945 1.145957 1.744820 23 1 0 -1.692801 1.130596 2.215568 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200836 0.8808637 0.6754177 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 470.5606758069 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\km1710\Desktop\SCAN\KM_EXO.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) = -0.504198513788E-01 A.U. after 2 cycles Convg = 0.1304D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-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=1.37D-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=4.77D-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=8.70D-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 -1.36912 -1.23238 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 -0.57026 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 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205189 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829379 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264537 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263258 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263259 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080712 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148966 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080712 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859923 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151514 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897100 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892504 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151514 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.892504 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897100 Mulliken atomic charges: 1 1 C 0.322702 2 C -0.205190 3 C -0.205189 4 C 0.322702 5 H 0.170621 6 H 0.170621 7 O -0.264537 8 O -0.263258 9 O -0.263259 10 C -0.080712 11 C -0.148966 12 C -0.148966 13 C -0.080712 14 H 0.138113 15 H 0.140077 16 H 0.140077 17 H 0.138113 18 C -0.151514 19 H 0.102900 20 H 0.107496 21 C -0.151514 22 H 0.107496 23 H 0.102900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034569 3 C -0.034568 4 C 0.322702 7 O -0.264537 8 O -0.263258 9 O -0.263259 10 C 0.057401 11 C -0.008889 12 C -0.008889 13 C 0.057401 18 C 0.058882 21 C 0.058881 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154996 2 C -0.136076 3 C -0.136076 4 C 1.154996 5 H 0.094449 6 H 0.094450 7 O -0.819601 8 O -0.718155 9 O -0.718156 10 C -0.119435 11 C -0.157084 12 C -0.157085 13 C -0.119432 14 H 0.098364 15 H 0.140653 16 H 0.140653 17 H 0.098364 18 C -0.063177 19 H 0.058142 20 H 0.057113 21 C -0.063176 22 H 0.057113 23 H 0.058142 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154996 2 C -0.041627 3 C -0.041626 4 C 1.154996 5 H 0.000000 6 H 0.000000 7 O -0.819601 8 O -0.718155 9 O -0.718156 10 C -0.021071 11 C -0.016431 12 C -0.016432 13 C -0.021068 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.052078 19 H 0.000000 20 H 0.000000 21 C 0.052079 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2720 Y= 0.0000 Z= -1.7787 Tot= 5.5640 N-N= 4.705606758069D+02 E-N=-8.432727976019D+02 KE=-4.715049314784D+01 Exact polarizability: 112.809 0.000 122.737 7.069 0.000 70.264 Approx polarizability: 87.613 0.000 117.866 8.107 0.000 51.675 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 --- -812.2145 -1.4538 -1.3528 -0.0047 0.2060 1.0285 Low frequencies --- 2.0743 60.8526 123.8675 ****** 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 -- -812.2145 60.8526 123.8675 Red. masses -- 7.0434 4.4894 7.1641 Frc consts -- 2.7376 0.0098 0.0648 IR Inten -- 96.8873 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 2 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 3 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 4 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 5 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 6 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 7 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 8 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 9 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 10 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 11 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 12 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 13 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 14 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 15 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 16 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 17 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 18 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 19 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 20 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 21 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 22 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 23 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 4 5 6 A A A Frequencies -- 139.2158 167.4957 218.9208 Red. masses -- 8.3668 14.3969 4.4339 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1514 0.3659 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.03 -0.11 0.00 0.06 0.04 0.07 0.03 2 6 -0.03 0.00 0.20 0.01 0.00 -0.09 0.01 0.10 0.00 3 6 -0.03 0.00 0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 4 6 0.11 0.00 0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 5 1 -0.04 -0.01 0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 6 1 -0.04 0.01 0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 7 8 0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 8 8 0.29 -0.01 -0.19 0.14 0.00 -0.29 0.04 0.05 0.08 9 8 0.29 0.01 -0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 10 6 -0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 11 6 -0.10 0.00 -0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 12 6 -0.10 0.00 -0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 13 6 -0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 14 1 -0.18 0.00 0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 15 1 -0.05 0.00 -0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 16 1 -0.05 0.00 -0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 17 1 -0.18 0.00 0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 18 6 -0.24 0.00 0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 19 1 -0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 0.18 0.11 20 1 -0.24 0.01 0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 21 6 -0.24 0.00 0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 22 1 -0.24 -0.01 0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 23 1 -0.26 0.01 0.02 0.10 0.00 0.00 0.24 0.18 -0.11 7 8 9 A A A Frequencies -- 234.7624 257.8366 359.4515 Red. masses -- 3.8326 1.9110 3.0031 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3482 0.1317 2.8086 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 2 6 0.04 0.00 0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 3 6 0.04 0.00 0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 4 6 0.04 0.00 0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 5 1 0.04 0.00 0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 6 1 0.04 0.00 0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 7 8 0.02 0.00 0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 8 8 0.06 -0.02 0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 9 8 0.06 0.02 0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 10 6 -0.07 0.00 -0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 11 6 -0.22 0.00 0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 12 6 -0.22 0.00 0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 13 6 -0.07 0.00 -0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 14 1 -0.09 0.00 -0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 15 1 -0.39 0.00 0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 16 1 -0.39 0.00 0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 17 1 -0.09 0.00 -0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 18 6 0.13 0.00 -0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 19 1 0.23 0.01 -0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 20 1 0.15 -0.01 -0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 21 6 0.13 0.00 -0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 22 1 0.15 0.01 -0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 23 1 0.23 -0.01 -0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6280 446.5960 500.8206 Red. masses -- 11.0337 7.0439 2.1241 Frc consts -- 0.9920 0.8277 0.3139 IR Inten -- 19.5836 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 0.01 0.02 -0.04 2 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 3 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 4 6 0.13 0.01 0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 5 1 0.20 0.02 0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 6 1 0.20 -0.02 0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 7 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 8 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 9 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 10 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 11 6 -0.06 0.00 0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 12 6 -0.06 0.00 0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 13 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 14 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 15 1 -0.15 0.00 0.13 -0.14 0.04 0.18 -0.42 0.06 0.40 16 1 -0.15 0.00 0.13 0.14 0.04 -0.18 0.42 0.06 -0.40 17 1 0.12 0.03 -0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 18 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 0.02 19 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 20 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 21 6 -0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 22 1 -0.06 0.01 0.05 0.05 0.03 0.05 -0.08 0.04 0.11 23 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 13 14 15 A A A Frequencies -- 554.9218 581.9288 601.5122 Red. masses -- 6.2300 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4603 0.4703 1.3395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 -0.06 -0.07 0.01 0.03 -0.09 0.00 0.09 2 6 -0.19 -0.14 -0.01 -0.06 -0.01 0.02 -0.04 -0.01 0.04 3 6 0.19 -0.14 0.01 0.06 -0.01 -0.02 -0.04 0.01 0.04 4 6 0.23 0.13 0.06 0.07 0.01 -0.03 -0.09 0.00 0.09 5 1 -0.35 -0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 0.04 6 1 0.35 -0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 0.04 7 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 -0.07 8 8 0.18 -0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 -0.02 9 8 -0.18 -0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 -0.02 10 6 0.01 0.00 0.03 -0.10 0.07 -0.12 0.03 0.31 -0.04 11 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 0.14 0.02 0.16 12 6 -0.05 -0.02 0.00 0.12 0.18 0.16 0.14 -0.02 0.16 13 6 -0.01 0.00 -0.03 0.10 0.07 0.12 0.03 -0.31 -0.04 14 1 0.01 -0.01 -0.02 0.01 0.07 0.10 0.03 0.30 -0.06 15 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 -0.03 -0.19 0.13 16 1 -0.15 0.00 0.08 0.19 0.03 0.21 -0.03 0.19 0.13 17 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 0.03 -0.30 -0.06 18 6 -0.02 0.05 -0.05 0.05 -0.21 0.21 -0.05 -0.03 -0.18 19 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 -0.22 0.13 -0.24 20 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 -0.12 0.02 0.08 21 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 -0.05 0.03 -0.18 22 1 0.03 0.02 0.04 -0.02 -0.19 -0.32 -0.12 -0.02 0.08 23 1 0.05 0.05 0.07 0.01 -0.14 -0.19 -0.22 -0.13 -0.24 16 17 18 A A A Frequencies -- 674.2422 698.0960 734.5344 Red. masses -- 6.7830 12.1763 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2675 0.8737 4.8196 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 2 6 0.05 -0.03 -0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 3 6 0.05 0.03 -0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 4 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 5 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 6 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 7 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 8 8 0.05 -0.05 -0.08 0.13 0.37 0.07 0.09 0.11 -0.02 9 8 0.05 0.05 -0.08 0.13 -0.37 0.07 -0.09 0.11 0.02 10 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 -0.04 0.00 0.02 11 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 12 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 13 6 0.02 0.13 -0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 14 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 0.12 -0.04 -0.10 15 1 0.07 0.06 -0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 16 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 17 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 18 6 0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 19 1 -0.05 0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 20 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 21 6 0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 22 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 23 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 19 20 21 A A A Frequencies -- 771.5550 802.3447 819.7756 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5756 72.0882 0.3777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 2 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 3 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 4 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 5 1 0.24 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 6 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 7 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 8 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 11 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 12 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 13 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 14 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 15 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 16 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 17 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 18 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 19 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 20 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 21 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 22 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 23 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 22 23 24 A A A Frequencies -- 877.5874 891.9322 971.0813 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2851 13.6378 1.0184 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 2 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 3 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 4 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 5 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 6 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 11 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 12 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 13 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 14 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 15 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 16 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 17 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 18 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 19 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 20 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 21 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 22 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 23 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 25 26 27 A A A Frequencies -- 976.7608 984.8498 996.8604 Red. masses -- 1.3221 1.4603 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7325 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 3 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 4 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 5 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 6 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 7 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 11 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 12 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 13 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 14 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 15 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 16 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 17 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 18 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 19 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 20 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 21 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 22 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 23 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 28 29 30 A A A Frequencies -- 1059.1438 1063.8571 1068.9969 Red. masses -- 1.6383 2.0731 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0560 1.9135 19.0278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 -0.03 -0.05 2 6 0.00 0.00 0.04 0.01 -0.01 0.03 0.08 -0.03 0.08 3 6 0.00 0.00 -0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 4 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 -0.03 0.05 5 1 0.22 0.03 -0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 6 1 -0.22 0.03 0.04 0.12 0.17 -0.15 -0.46 0.38 -0.23 7 8 0.00 0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 8 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 10 6 -0.06 0.03 0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 11 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 0.00 0.02 12 6 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 13 6 0.06 0.03 -0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 14 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 15 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 0.08 0.08 0.02 16 1 0.13 -0.15 0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 17 1 -0.17 -0.03 0.17 0.30 0.08 0.41 0.06 0.00 -0.06 18 6 -0.13 0.00 -0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 19 1 0.21 -0.04 0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 20 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 21 6 0.13 0.00 0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 22 1 0.01 -0.11 0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 23 1 -0.21 -0.04 -0.24 -0.04 -0.18 -0.08 0.03 0.03 0.02 31 32 33 A A A Frequencies -- 1095.9803 1099.5872 1101.8427 Red. masses -- 1.1732 5.1430 1.6994 Frc consts -- 0.8303 3.6638 1.2156 IR Inten -- 3.2126 2.8588 9.3831 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 2 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 3 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.04 0.02 -0.01 4 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 5 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 6 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 7 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 8 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 9 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 10 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 11 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 13 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 14 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 15 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 16 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 17 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 18 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 19 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 20 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 21 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 22 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 23 1 0.01 -0.11 0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 34 35 36 A A A Frequencies -- 1160.6185 1167.5003 1182.3576 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3469 3.2305 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 6 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 11 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 12 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 13 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 14 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 15 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 16 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 17 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 18 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 19 1 -0.09 -0.38 -0.29 0.01 0.51 0.17 0.05 0.10 0.12 20 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 21 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 22 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 23 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 37 38 39 A A A Frequencies -- 1198.7004 1203.0928 1208.2692 Red. masses -- 1.4774 1.5013 2.0277 Frc consts -- 1.2507 1.2803 1.7441 IR Inten -- 92.0195 0.8586 162.7374 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 2 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 3 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 4 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 5 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 6 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 7 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 8 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 9 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 11 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 12 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 13 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 14 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 15 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 16 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 17 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 18 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 19 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 20 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 21 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 22 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 23 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1242.7587 1303.9943 1335.8896 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0542 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.17 0.09 0.16 -0.01 0.00 -0.01 3 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 5 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 0.02 0.03 0.00 6 1 -0.05 0.00 0.02 0.21 -0.57 0.21 -0.02 0.03 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 10 6 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.07 11 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 0.06 0.02 12 6 -0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 -0.02 13 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.07 14 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 -0.31 15 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 -0.18 -0.39 -0.14 16 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 0.18 -0.39 0.14 17 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 0.31 18 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 19 1 0.07 0.36 0.22 -0.02 0.03 0.00 0.02 0.22 0.12 20 1 0.06 0.40 0.28 0.01 0.05 0.02 0.05 0.23 0.16 21 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 22 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 -0.05 0.23 -0.16 23 1 0.07 -0.36 0.22 0.02 0.03 0.00 -0.02 0.22 -0.12 43 44 45 A A A Frequencies -- 1391.5416 1401.5425 1409.4254 Red. masses -- 8.1498 1.1166 3.5020 Frc consts -- 9.2981 1.2923 4.0987 IR Inten -- 220.4132 5.3843 1.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 -0.01 0.01 0.02 6 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 -0.01 -0.01 0.02 7 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 11 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 12 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 13 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 14 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 15 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 16 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 17 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 18 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 19 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 20 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 21 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 22 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 23 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 46 47 48 A A A Frequencies -- 1415.1990 1442.3978 1470.7293 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7143 IR Inten -- 3.2349 2.8754 95.6549 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 4 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.03 0.03 5 1 -0.02 -0.01 -0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 6 1 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 7 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.01 0.00 0.02 -0.08 0.08 0.02 0.06 0.18 11 6 -0.01 0.01 -0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 12 6 -0.01 -0.01 -0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 13 6 0.00 -0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 14 1 0.00 0.01 0.01 -0.05 -0.07 -0.02 0.13 0.01 -0.11 15 1 -0.01 0.00 -0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 16 1 -0.01 0.00 -0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 17 1 0.00 -0.01 0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 18 6 0.01 -0.04 0.05 0.05 0.10 0.17 0.00 0.01 -0.06 19 1 -0.35 0.25 -0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 20 1 0.23 0.24 -0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 21 6 0.01 0.04 0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 22 1 0.23 -0.24 -0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 23 1 -0.35 -0.25 -0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 49 50 51 A A A Frequencies -- 1544.1345 1665.6972 1691.7640 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4321 15.6716 14.1494 IR Inten -- 1.9069 14.3370 17.1337 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 3 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 5 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 6 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 0.26 0.13 0.31 11 6 -0.09 0.23 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 12 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 13 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 -0.26 0.13 -0.31 14 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 15 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 16 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 17 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 18 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 19 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 20 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 21 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 22 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 23 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 52 53 54 A A A Frequencies -- 2098.6500 2176.0272 2980.7285 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1408 35.9079 5.6898 IR Inten -- 632.3454 202.3336 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 2 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 3 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 4 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 5 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 6 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 8 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 9 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 19 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 0.18 -0.38 20 1 0.01 0.00 0.01 -0.01 -0.01 0.00 0.40 -0.16 0.14 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 22 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.40 -0.16 -0.14 23 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 0.18 0.38 55 56 57 A A A Frequencies -- 3003.4033 3071.9399 3073.1768 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7112 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 19 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 20 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 -0.49 0.18 -0.13 21 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 22 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 0.49 0.18 0.13 23 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 58 59 60 A A A Frequencies -- 3165.2127 3166.3799 3186.6600 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6900 4.6763 32.5349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 11 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 12 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 13 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 14 1 0.10 0.68 -0.07 0.10 0.68 -0.07 -0.02 -0.11 0.01 15 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 16 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 17 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 0.02 -0.11 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 1 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 -- 3196.8604 3224.5030 3230.5990 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2437 46.3262 82.8247 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 -0.02 0.04 -0.04 -0.02 0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 6 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 15 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 16 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 17 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.194752048.831482672.03735 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 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.8 (Joules/Mol) 116.27792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.55 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.55 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.05 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.43 1788.05 1876.15 1922.04 2002.12 2016.50 2027.85 2036.15 2075.29 2116.05 2221.66 2396.56 2434.07 3019.49 3130.81 4288.60 4321.22 4419.83 4421.61 4554.03 4555.71 4584.89 4599.56 4639.33 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 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 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165079D-68 -68.782308 -158.377118 Total V=0 0.281774D+17 16.449900 37.877295 Vib (Bot) 0.173517D-82 -82.760658 -190.563456 Vib (Bot) 1 0.339315D+01 0.530603 1.221759 Vib (Bot) 2 0.164831D+01 0.217038 0.499749 Vib (Bot) 3 0.146089D+01 0.164617 0.379044 Vib (Bot) 4 0.120415D+01 0.080680 0.185772 Vib (Bot) 5 0.903948D+00 -0.043856 -0.100983 Vib (Bot) 6 0.837206D+00 -0.077168 -0.177685 Vib (Bot) 7 0.754112D+00 -0.122564 -0.282214 Vib (Bot) 8 0.510104D+00 -0.292342 -0.673141 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777857 Vib (Bot) 10 0.385046D+00 -0.414487 -0.954392 Vib (Bot) 11 0.327929D+00 -0.484221 -1.114959 Vib (Bot) 12 0.281463D+00 -0.550578 -1.267753 Vib (Bot) 13 0.261351D+00 -0.582776 -1.341891 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394913 Vib (V=0) 0.296177D+03 2.471551 5.690957 Vib (V=0) 1 0.392979D+01 0.594370 1.368586 Vib (V=0) 2 0.222247D+01 0.346837 0.798621 Vib (V=0) 3 0.204408D+01 0.310499 0.714949 Vib (V=0) 4 0.180383D+01 0.256196 0.589912 Vib (V=0) 5 0.153302D+01 0.185547 0.427237 Vib (V=0) 6 0.147515D+01 0.168836 0.388758 Vib (V=0) 7 0.140481D+01 0.147618 0.339904 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 0.053493 0.123172 Vib (V=0) 11 0.109794D+01 0.040580 0.093439 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008033 13.834008 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000765 -0.000000611 -0.000001207 2 6 -0.000001639 0.000002400 0.000000265 3 6 -0.000002107 -0.000002201 0.000001194 4 6 0.000000518 0.000000198 -0.000000916 5 1 0.000000623 0.000000012 -0.000000683 6 1 -0.000000123 -0.000000025 -0.000000049 7 8 0.000000342 0.000000363 0.000001381 8 8 0.000000076 0.000001277 0.000000414 9 8 -0.000000200 -0.000000951 0.000000110 10 6 0.000003257 -0.000000284 -0.000000219 11 6 -0.000001909 -0.000001831 -0.000001205 12 6 -0.000001299 0.000001589 -0.000001217 13 6 0.000003368 0.000000096 -0.000000768 14 1 -0.000000292 0.000000586 0.000000194 15 1 -0.000000034 0.000000067 0.000000055 16 1 -0.000000026 -0.000000077 0.000000090 17 1 -0.000000434 -0.000000480 0.000000210 18 6 -0.000000495 -0.000000455 0.000001028 19 1 0.000000234 -0.000000045 0.000000036 20 1 -0.000000012 0.000000059 -0.000000026 21 6 -0.000000507 0.000000779 0.000001271 22 1 -0.000000120 -0.000000262 0.000000094 23 1 0.000000014 -0.000000205 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003368 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001580 RMS 0.000000209 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 --- -0.02774 0.00030 0.00104 0.00232 0.00280 Eigenvalues --- 0.00281 0.00343 0.00362 0.00614 0.00674 Eigenvalues --- 0.00740 0.00757 0.00766 0.00891 0.01006 Eigenvalues --- 0.01020 0.01103 0.01144 0.01296 0.01357 Eigenvalues --- 0.01438 0.01483 0.01576 0.01759 0.01899 Eigenvalues --- 0.01995 0.02193 0.02701 0.02908 0.02969 Eigenvalues --- 0.03178 0.03457 0.03701 0.03972 0.05120 Eigenvalues --- 0.05333 0.05532 0.05876 0.07397 0.10272 Eigenvalues --- 0.11797 0.13353 0.14392 0.19878 0.21119 Eigenvalues --- 0.23032 0.23880 0.24627 0.25441 0.25861 Eigenvalues --- 0.26789 0.27345 0.28911 0.32221 0.33283 Eigenvalues --- 0.34039 0.35679 0.37099 0.37143 0.41834 Eigenvalues --- 0.60137 0.91412 0.92176 Eigenvectors required to have negative eigenvalues: R8 R15 R10 R16 R4 1 0.31337 0.31195 0.20137 0.19972 0.17771 R20 R11 R17 R25 R22 1 0.17640 0.15834 0.15832 0.14811 0.14609 Angle between quadratic step and forces= 88.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000372 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 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 5.34543 0.00000 0.00000 0.00001 0.00001 5.34543 R5 4.56600 0.00000 0.00000 0.00004 0.00004 4.56603 R6 2.66473 0.00000 0.00000 0.00000 0.00000 2.66472 R7 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R8 4.10143 0.00000 0.00000 0.00003 0.00003 4.10145 R9 4.97958 0.00000 0.00000 0.00001 0.00001 4.97959 R10 4.83802 0.00000 0.00000 0.00002 0.00002 4.83805 R11 5.35516 0.00000 0.00000 0.00004 0.00004 5.35520 R12 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R13 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R14 4.97959 0.00000 0.00000 0.00000 0.00000 4.97959 R15 4.10144 0.00000 0.00000 0.00002 0.00002 4.10145 R16 4.83802 0.00000 0.00000 0.00003 0.00003 4.83805 R17 5.35518 0.00000 0.00000 0.00002 0.00002 5.35520 R18 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R19 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R20 5.34543 0.00000 0.00000 0.00001 0.00001 5.34543 R21 4.56604 0.00000 0.00000 0.00000 0.00000 4.56603 R22 4.57966 0.00000 0.00000 0.00003 0.00003 4.57969 R23 4.99603 0.00000 0.00000 0.00001 0.00001 4.99604 R24 4.99606 0.00000 0.00000 -0.00002 -0.00002 4.99604 R25 4.57969 0.00000 0.00000 -0.00001 -0.00001 4.57969 R26 5.21198 0.00000 0.00000 -0.00002 -0.00002 5.21196 R27 5.21196 0.00000 0.00000 0.00000 0.00000 5.21196 R28 5.08905 0.00000 0.00000 0.00003 0.00003 5.08909 R29 5.08910 0.00000 0.00000 -0.00001 -0.00001 5.08908 R30 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R31 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R32 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R33 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R34 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R35 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R36 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R37 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R38 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R39 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R40 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R41 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R42 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R43 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 A1 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 1.61177 0.00000 0.00000 0.00000 0.00000 1.61178 A4 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A5 2.06124 0.00000 0.00000 -0.00001 -0.00001 2.06123 A6 1.84363 0.00000 0.00000 0.00000 0.00000 1.84363 A7 0.83271 0.00000 0.00000 0.00000 0.00000 0.83271 A8 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A9 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A10 2.28594 0.00000 0.00000 -0.00001 -0.00001 2.28593 A11 1.56428 0.00000 0.00000 -0.00001 -0.00001 1.56427 A12 1.38334 0.00000 0.00000 0.00000 0.00000 1.38334 A13 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A14 1.87517 0.00000 0.00000 -0.00001 -0.00001 1.87516 A15 1.56827 0.00000 0.00000 0.00000 0.00000 1.56826 A16 2.31609 0.00000 0.00000 -0.00001 -0.00001 2.31608 A17 1.59056 0.00000 0.00000 -0.00001 -0.00001 1.59055 A18 1.30331 0.00000 0.00000 0.00001 0.00001 1.30331 A19 2.10093 0.00000 0.00000 0.00000 0.00000 2.10093 A20 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A21 0.94462 0.00000 0.00000 0.00000 0.00000 0.94462 A22 0.83691 0.00000 0.00000 -0.00001 -0.00001 0.83690 A23 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A24 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A25 1.56826 0.00000 0.00000 0.00000 0.00000 1.56826 A26 1.87516 0.00000 0.00000 0.00001 0.00001 1.87516 A27 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A28 1.59055 0.00000 0.00000 0.00001 0.00001 1.59055 A29 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A30 2.28593 0.00000 0.00000 -0.00001 -0.00001 2.28593 A31 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A32 1.38334 0.00000 0.00000 0.00000 0.00000 1.38334 A33 1.30333 0.00000 0.00000 -0.00001 -0.00001 1.30331 A34 2.10094 0.00000 0.00000 -0.00001 -0.00001 2.10093 A35 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A36 0.94462 0.00000 0.00000 0.00000 0.00000 0.94462 A37 0.83690 0.00000 0.00000 0.00000 0.00000 0.83690 A38 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A39 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A40 1.61177 0.00000 0.00000 0.00000 0.00000 1.61178 A41 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A42 2.06123 0.00000 0.00000 0.00000 0.00000 2.06123 A43 1.84363 0.00000 0.00000 -0.00001 -0.00001 1.84363 A44 0.83271 0.00000 0.00000 0.00000 0.00000 0.83271 A45 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A46 1.76085 0.00000 0.00000 0.00001 0.00001 1.76086 A47 1.76086 0.00000 0.00000 0.00000 0.00000 1.76086 A48 0.85697 0.00000 0.00000 0.00000 0.00000 0.85697 A49 0.87198 0.00000 0.00000 0.00000 0.00000 0.87198 A50 2.15572 0.00000 0.00000 -0.00001 -0.00001 2.15571 A51 1.49103 0.00000 0.00000 0.00000 0.00000 1.49103 A52 1.38615 0.00000 0.00000 0.00001 0.00001 1.38616 A53 1.41698 0.00000 0.00000 0.00000 0.00000 1.41699 A54 2.20232 0.00000 0.00000 0.00000 0.00000 2.20233 A55 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A56 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A57 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A58 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A59 2.02071 0.00000 0.00000 -0.00001 -0.00001 2.02070 A60 1.81865 0.00000 0.00000 0.00000 0.00000 1.81865 A61 1.60414 0.00000 0.00000 -0.00001 -0.00001 1.60413 A62 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A63 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A64 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A65 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A66 2.02070 0.00000 0.00000 0.00000 0.00000 2.02070 A67 1.81865 0.00000 0.00000 0.00000 0.00000 1.81865 A68 1.60413 0.00000 0.00000 -0.00001 -0.00001 1.60413 A69 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A70 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A71 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A72 0.87198 0.00000 0.00000 0.00000 0.00000 0.87198 A73 2.15572 0.00000 0.00000 -0.00001 -0.00001 2.15571 A74 1.49102 0.00000 0.00000 0.00001 0.00001 1.49103 A75 1.38616 0.00000 0.00000 0.00000 0.00000 1.38616 A76 1.41698 0.00000 0.00000 0.00000 0.00000 1.41699 A77 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A78 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A79 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A80 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A81 2.71615 0.00000 0.00000 0.00000 0.00000 2.71615 A82 1.42167 0.00000 0.00000 0.00000 0.00000 1.42166 A83 1.55104 0.00000 0.00000 0.00000 0.00000 1.55104 A84 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A85 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A86 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A87 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A88 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A89 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A90 1.86437 0.00000 0.00000 0.00000 0.00000 1.86438 A91 0.84419 0.00000 0.00000 0.00000 0.00000 0.84420 A92 1.95540 0.00000 0.00000 0.00000 0.00000 1.95541 A93 2.19533 0.00000 0.00000 0.00000 0.00000 2.19533 A94 1.55104 0.00000 0.00000 0.00000 0.00000 1.55104 A95 1.42166 0.00000 0.00000 0.00000 0.00000 1.42166 A96 2.71615 0.00000 0.00000 0.00000 0.00000 2.71615 A97 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A98 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A99 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A100 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A101 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A102 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A103 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A104 0.84420 0.00000 0.00000 0.00000 0.00000 0.84420 A105 1.95541 0.00000 0.00000 0.00000 0.00000 1.95541 A106 2.19534 0.00000 0.00000 -0.00001 -0.00001 2.19533 D1 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D2 -2.68157 0.00000 0.00000 -0.00001 -0.00001 -2.68159 D3 1.82576 0.00000 0.00000 -0.00001 -0.00001 1.82575 D4 2.34633 0.00000 0.00000 -0.00002 -0.00002 2.34632 D5 1.52396 0.00000 0.00000 -0.00001 -0.00001 1.52395 D6 3.12874 0.00000 0.00000 0.00000 0.00000 3.12875 D7 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D8 -1.31876 0.00000 0.00000 0.00000 0.00000 -1.31877 D9 -0.79819 0.00000 0.00000 -0.00001 -0.00001 -0.79820 D10 -1.62056 0.00000 0.00000 0.00000 0.00000 -1.62057 D11 -1.56093 0.00000 0.00000 0.00001 0.00001 -1.56092 D12 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 D13 0.27475 0.00000 0.00000 0.00000 0.00000 0.27475 D14 0.79532 0.00000 0.00000 0.00000 0.00000 0.79531 D15 -0.02706 0.00000 0.00000 0.00000 0.00000 -0.02705 D16 0.01612 0.00000 0.00000 0.00001 0.00001 0.01613 D17 -1.08260 0.00000 0.00000 0.00000 0.00000 -1.08260 D18 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D19 2.06131 0.00000 0.00000 0.00000 0.00000 2.06130 D20 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0.00000 0.00000 -0.00001 -0.00001 -2.02927 D243 -0.03715 0.00000 0.00000 0.00000 0.00000 -0.03715 D244 -0.59854 0.00000 0.00000 0.00000 0.00000 -0.59853 D245 0.33909 0.00000 0.00000 0.00000 0.00000 0.33909 D246 -0.74073 0.00000 0.00000 0.00000 0.00000 -0.74073 D247 -1.30212 0.00000 0.00000 0.00000 0.00000 -1.30211 D248 -0.36449 0.00000 0.00000 0.00000 0.00000 -0.36449 D249 1.45754 0.00000 0.00000 0.00000 0.00000 1.45755 D250 0.89616 0.00000 0.00000 0.00000 0.00000 0.89616 D251 1.83378 0.00000 0.00000 0.00000 0.00000 1.83378 D252 -2.76516 0.00000 0.00000 0.00000 0.00000 -2.76516 D253 2.95664 0.00000 0.00000 0.00000 0.00000 2.95664 D254 -2.38893 0.00000 0.00000 0.00000 0.00000 -2.38893 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-9.272514D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2205 -DE/DX = 0.0 ! ! R4 R(1,10) 2.8287 -DE/DX = 0.0 ! ! R5 R(1,22) 2.4162 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R8 R(2,10) 2.1704 -DE/DX = 0.0 ! ! R9 R(2,11) 2.6351 -DE/DX = 0.0 ! ! R10 R(2,14) 2.5602 -DE/DX = 0.0 ! ! R11 R(2,21) 2.8338 -DE/DX = 0.0 ! ! R12 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R13 R(3,6) 1.0926 -DE/DX = 0.0 ! ! R14 R(3,12) 2.6351 -DE/DX = 0.0 ! ! R15 R(3,13) 2.1704 -DE/DX = 0.0 ! ! R16 R(3,17) 2.5602 -DE/DX = 0.0 ! ! R17 R(3,18) 2.8338 -DE/DX = 0.0 ! ! R18 R(4,7) 1.4096 -DE/DX = 0.0 ! ! R19 R(4,9) 1.2205 -DE/DX = 0.0 ! ! R20 R(4,13) 2.8287 -DE/DX = 0.0 ! ! R21 R(4,20) 2.4162 -DE/DX = 0.0 ! ! R22 R(5,10) 2.4234 -DE/DX = 0.0 ! ! R23 R(5,11) 2.6438 -DE/DX = 0.0 ! ! R24 R(6,12) 2.6438 -DE/DX = 0.0 ! ! R25 R(6,13) 2.4235 -DE/DX = 0.0 ! ! R26 R(7,20) 2.7581 -DE/DX = 0.0 ! ! R27 R(7,22) 2.7581 -DE/DX = 0.0 ! ! R28 R(8,22) 2.693 -DE/DX = 0.0 ! ! R29 R(9,20) 2.693 -DE/DX = 0.0 ! ! R30 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R31 R(10,14) 1.1022 -DE/DX = 0.0 ! ! R32 R(10,21) 1.4898 -DE/DX = 0.0 ! ! R33 R(11,12) 1.3968 -DE/DX = 0.0 ! ! R34 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R35 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R36 R(12,16) 1.0995 -DE/DX = 0.0 ! ! R37 R(13,17) 1.1022 -DE/DX = 0.0 ! ! R38 R(13,18) 1.4898 -DE/DX = 0.0 ! ! R39 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R40 R(18,20) 1.124 -DE/DX = 0.0 ! ! R41 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R42 R(21,22) 1.124 -DE/DX = 0.0 ! ! R43 R(21,23) 1.1262 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0508 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.8498 -DE/DX = 0.0 ! ! A3 A(2,1,22) 92.3479 -DE/DX = 0.0 ! ! A4 A(7,1,8) 116.0992 -DE/DX = 0.0 ! ! A5 A(7,1,10) 118.1004 -DE/DX = 0.0 ! ! A6 A(8,1,10) 105.6322 -DE/DX = 0.0 ! ! A7 A(10,1,22) 47.7108 -DE/DX = 0.0 ! ! A8 A(1,2,3) 106.9862 -DE/DX = 0.0 ! ! A9 A(1,2,5) 120.4101 -DE/DX = 0.0 ! ! A10 A(1,2,11) 130.9745 -DE/DX = 0.0 ! ! A11 A(1,2,14) 89.6264 -DE/DX = 0.0 ! ! A12 A(1,2,21) 79.2595 -DE/DX = 0.0 ! ! A13 A(3,2,5) 125.9806 -DE/DX = 0.0 ! ! A14 A(3,2,10) 107.4393 -DE/DX = 0.0 ! ! A15 A(3,2,11) 89.855 -DE/DX = 0.0 ! ! A16 A(3,2,14) 132.7022 -DE/DX = 0.0 ! ! A17 A(3,2,21) 91.1324 -DE/DX = 0.0 ! ! A18 A(5,2,14) 74.6741 -DE/DX = 0.0 ! ! A19 A(5,2,21) 120.3744 -DE/DX = 0.0 ! ! A20 A(11,2,14) 49.4056 -DE/DX = 0.0 ! ! A21 A(11,2,21) 54.123 -DE/DX = 0.0 ! ! A22 A(14,2,21) 47.9512 -DE/DX = 0.0 ! ! A23 A(2,3,4) 106.9862 -DE/DX = 0.0 ! ! A24 A(2,3,6) 125.9806 -DE/DX = 0.0 ! ! A25 A(2,3,12) 89.8546 -DE/DX = 0.0 ! ! A26 A(2,3,13) 107.4386 -DE/DX = 0.0 ! ! A27 A(2,3,17) 132.7016 -DE/DX = 0.0 ! ! A28 A(2,3,18) 91.1316 -DE/DX = 0.0 ! ! A29 A(4,3,6) 120.41 -DE/DX = 0.0 ! ! A30 A(4,3,12) 130.9743 -DE/DX = 0.0 ! ! A31 A(4,3,17) 89.6261 -DE/DX = 0.0 ! ! A32 A(4,3,18) 79.2596 -DE/DX = 0.0 ! ! A33 A(6,3,17) 74.6751 -DE/DX = 0.0 ! ! A34 A(6,3,18) 120.3752 -DE/DX = 0.0 ! ! A35 A(12,3,17) 49.4056 -DE/DX = 0.0 ! ! A36 A(12,3,18) 54.1228 -DE/DX = 0.0 ! ! A37 A(17,3,18) 47.9511 -DE/DX = 0.0 ! ! A38 A(3,4,7) 109.0508 -DE/DX = 0.0 ! ! A39 A(3,4,9) 134.8499 -DE/DX = 0.0 ! ! A40 A(3,4,20) 92.3479 -DE/DX = 0.0 ! ! A41 A(7,4,9) 116.0991 -DE/DX = 0.0 ! ! A42 A(7,4,13) 118.1 -DE/DX = 0.0 ! ! A43 A(9,4,13) 105.6324 -DE/DX = 0.0 ! ! A44 A(13,4,20) 47.7107 -DE/DX = 0.0 ! ! A45 A(1,7,4) 107.9173 -DE/DX = 0.0 ! ! A46 A(1,7,20) 100.8892 -DE/DX = 0.0 ! ! A47 A(4,7,22) 100.8896 -DE/DX = 0.0 ! ! A48 A(20,7,22) 49.1006 -DE/DX = 0.0 ! ! A49 A(1,10,5) 49.9608 -DE/DX = 0.0 ! ! A50 A(1,10,11) 123.5134 -DE/DX = 0.0 ! ! A51 A(1,10,14) 85.4298 -DE/DX = 0.0 ! ! A52 A(1,10,21) 79.4206 -DE/DX = 0.0 ! ! A53 A(5,10,14) 81.1873 -DE/DX = 0.0 ! ! A54 A(5,10,21) 126.1839 -DE/DX = 0.0 ! ! A55 A(11,10,14) 120.4823 -DE/DX = 0.0 ! ! A56 A(11,10,21) 119.6948 -DE/DX = 0.0 ! ! A57 A(14,10,21) 115.8573 -DE/DX = 0.0 ! ! A58 A(2,11,12) 90.1451 -DE/DX = 0.0 ! ! A59 A(2,11,15) 115.7779 -DE/DX = 0.0 ! ! A60 A(5,11,12) 104.2009 -DE/DX = 0.0 ! ! A61 A(5,11,15) 91.9103 -DE/DX = 0.0 ! ! A62 A(10,11,12) 118.1164 -DE/DX = 0.0 ! ! A63 A(10,11,15) 120.7678 -DE/DX = 0.0 ! ! A64 A(12,11,15) 120.3949 -DE/DX = 0.0 ! ! A65 A(3,12,11) 90.1452 -DE/DX = 0.0 ! ! A66 A(3,12,16) 115.7777 -DE/DX = 0.0 ! ! A67 A(6,12,11) 104.2007 -DE/DX = 0.0 ! ! A68 A(6,12,16) 91.9101 -DE/DX = 0.0 ! ! A69 A(11,12,13) 118.1163 -DE/DX = 0.0 ! ! A70 A(11,12,16) 120.3949 -DE/DX = 0.0 ! ! A71 A(13,12,16) 120.7679 -DE/DX = 0.0 ! ! A72 A(4,13,6) 49.9606 -DE/DX = 0.0 ! ! A73 A(4,13,12) 123.5134 -DE/DX = 0.0 ! ! A74 A(4,13,17) 85.4294 -DE/DX = 0.0 ! ! A75 A(4,13,18) 79.421 -DE/DX = 0.0 ! ! A76 A(6,13,17) 81.1872 -DE/DX = 0.0 ! ! A77 A(6,13,18) 126.1841 -DE/DX = 0.0 ! ! A78 A(12,13,17) 120.4824 -DE/DX = 0.0 ! ! A79 A(12,13,18) 119.6946 -DE/DX = 0.0 ! ! A80 A(17,13,18) 115.8573 -DE/DX = 0.0 ! ! A81 A(3,18,19) 155.6239 -DE/DX = 0.0 ! ! A82 A(3,18,20) 81.4556 -DE/DX = 0.0 ! ! A83 A(3,18,21) 88.868 -DE/DX = 0.0 ! ! A84 A(13,18,19) 107.3148 -DE/DX = 0.0 ! ! A85 A(13,18,20) 110.2461 -DE/DX = 0.0 ! ! A86 A(13,18,21) 113.5175 -DE/DX = 0.0 ! ! A87 A(19,18,20) 106.2855 -DE/DX = 0.0 ! ! A88 A(19,18,21) 109.1563 -DE/DX = 0.0 ! ! A89 A(20,18,21) 110.0256 -DE/DX = 0.0 ! ! A90 A(4,20,18) 106.8208 -DE/DX = 0.0 ! ! A91 A(7,20,9) 48.3686 -DE/DX = 0.0 ! ! A92 A(7,20,18) 112.0364 -DE/DX = 0.0 ! ! A93 A(9,20,18) 125.7832 -DE/DX = 0.0 ! ! A94 A(2,21,18) 88.8681 -DE/DX = 0.0 ! ! A95 A(2,21,22) 81.4552 -DE/DX = 0.0 ! ! A96 A(2,21,23) 155.624 -DE/DX = 0.0 ! ! A97 A(10,21,18) 113.5175 -DE/DX = 0.0 ! ! A98 A(10,21,22) 110.246 -DE/DX = 0.0 ! ! A99 A(10,21,23) 107.3149 -DE/DX = 0.0 ! ! A100 A(18,21,22) 110.0256 -DE/DX = 0.0 ! ! A101 A(18,21,23) 109.1564 -DE/DX = 0.0 ! ! A102 A(22,21,23) 106.2853 -DE/DX = 0.0 ! ! A103 A(1,22,21) 106.8212 -DE/DX = 0.0 ! ! A104 A(7,22,8) 48.3689 -DE/DX = 0.0 ! ! A105 A(7,22,21) 112.0368 -DE/DX = 0.0 ! ! A106 A(8,22,21) 125.7838 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.5683 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -153.6428 -DE/DX = 0.0 ! ! D3 D(7,1,2,11) 104.6083 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 134.4349 -DE/DX = 0.0 ! ! D5 D(7,1,2,21) 87.3164 -DE/DX = 0.0 ! ! D6 D(8,1,2,3) 179.2638 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 26.1893 -DE/DX = 0.0 ! ! D8 D(8,1,2,11) -75.5595 -DE/DX = 0.0 ! ! D9 D(8,1,2,14) -45.733 -DE/DX = 0.0 ! ! D10 D(8,1,2,21) -92.8515 -DE/DX = 0.0 ! ! D11 D(22,1,2,3) -89.4349 -DE/DX = 0.0 ! ! D12 D(22,1,2,5) 117.4906 -DE/DX = 0.0 ! ! D13 D(22,1,2,11) 15.7417 -DE/DX = 0.0 ! ! D14 D(22,1,2,14) 45.5683 -DE/DX = 0.0 ! ! D15 D(22,1,2,21) -1.5502 -DE/DX = 0.0 ! ! D16 D(2,1,7,4) 0.9236 -DE/DX = 0.0 ! ! D17 D(2,1,7,20) -62.0284 -DE/DX = 0.0 ! ! D18 D(8,1,7,4) -178.9438 -DE/DX = 0.0 ! ! D19 D(8,1,7,20) 118.1041 -DE/DX = 0.0 ! ! D20 D(10,1,7,4) 54.0624 -DE/DX = 0.0 ! ! D21 D(10,1,7,20) -8.8897 -DE/DX = 0.0 ! ! D22 D(7,1,10,5) -121.9587 -DE/DX = 0.0 ! ! D23 D(7,1,10,11) -80.4042 -DE/DX = 0.0 ! ! D24 D(7,1,10,14) 155.7179 -DE/DX = 0.0 ! ! D25 D(7,1,10,21) 38.3297 -DE/DX = 0.0 ! ! D26 D(8,1,10,5) 106.1841 -DE/DX = 0.0 ! ! D27 D(8,1,10,11) 147.7386 -DE/DX = 0.0 ! ! D28 D(8,1,10,14) 23.8608 -DE/DX = 0.0 ! ! D29 D(8,1,10,21) -93.5275 -DE/DX = 0.0 ! ! D30 D(22,1,10,5) -179.6283 -DE/DX = 0.0 ! ! D31 D(22,1,10,11) -138.0737 -DE/DX = 0.0 ! ! D32 D(22,1,10,14) 98.0484 -DE/DX = 0.0 ! ! D33 D(22,1,10,21) -19.3398 -DE/DX = 0.0 ! ! D34 D(2,1,22,21) 4.0143 -DE/DX = 0.0 ! ! D35 D(10,1,22,21) 26.7922 -DE/DX = 0.0 ! ! D36 D(1,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D37 D(1,2,3,6) -151.1437 -DE/DX = 0.0 ! ! D38 D(1,2,3,12) 133.2247 -DE/DX = 0.0 ! ! D39 D(1,2,3,13) 106.1727 -DE/DX = 0.0 ! ! D40 D(1,2,3,17) 105.8198 -DE/DX = 0.0 ! ! D41 D(1,2,3,18) 79.1136 -DE/DX = 0.0 ! ! D42 D(5,2,3,4) 151.1443 -DE/DX = 0.0 ! ! D43 D(5,2,3,6) 0.0004 -DE/DX = 0.0 ! ! D44 D(5,2,3,12) -75.6312 -DE/DX = 0.0 ! ! D45 D(5,2,3,13) -102.6831 -DE/DX = 0.0 ! ! D46 D(5,2,3,17) -103.0361 -DE/DX = 0.0 ! ! D47 D(5,2,3,18) -129.7422 -DE/DX = 0.0 ! ! D48 D(10,2,3,4) -106.1728 -DE/DX = 0.0 ! ! D49 D(10,2,3,6) 102.6833 -DE/DX = 0.0 ! ! D50 D(10,2,3,12) 27.0517 -DE/DX = 0.0 ! ! D51 D(10,2,3,13) -0.0002 -DE/DX = 0.0 ! ! D52 D(10,2,3,17) -0.3532 -DE/DX = 0.0 ! ! D53 D(10,2,3,18) -27.0593 -DE/DX = 0.0 ! ! D54 D(11,2,3,4) -133.2246 -DE/DX = 0.0 ! ! D55 D(11,2,3,6) 75.6315 -DE/DX = 0.0 ! ! D56 D(11,2,3,12) -0.0001 -DE/DX = 0.0 ! ! D57 D(11,2,3,13) -27.0521 -DE/DX = 0.0 ! ! D58 D(11,2,3,17) -27.4051 -DE/DX = 0.0 ! ! D59 D(11,2,3,18) -54.1112 -DE/DX = 0.0 ! ! D60 D(14,2,3,4) -105.8201 -DE/DX = 0.0 ! ! D61 D(14,2,3,6) 103.036 -DE/DX = 0.0 ! ! D62 D(14,2,3,12) 27.4044 -DE/DX = 0.0 ! ! D63 D(14,2,3,13) 0.3525 -DE/DX = 0.0 ! ! D64 D(14,2,3,17) -0.0005 -DE/DX = 0.0 ! ! D65 D(14,2,3,18) -26.7066 -DE/DX = 0.0 ! ! D66 D(21,2,3,4) -79.1134 -DE/DX = 0.0 ! ! D67 D(21,2,3,6) 129.7427 -DE/DX = 0.0 ! ! D68 D(21,2,3,12) 54.1111 -DE/DX = 0.0 ! ! D69 D(21,2,3,13) 27.0591 -DE/DX = 0.0 ! ! D70 D(21,2,3,17) 26.7062 -DE/DX = 0.0 ! ! D71 D(21,2,3,18) 0.0001 -DE/DX = 0.0 ! ! D72 D(1,2,11,12) -112.6277 -DE/DX = 0.0 ! ! D73 D(1,2,11,15) 123.1022 -DE/DX = 0.0 ! ! D74 D(3,2,11,12) 0.0003 -DE/DX = 0.0 ! ! D75 D(3,2,11,15) -124.2698 -DE/DX = 0.0 ! ! D76 D(14,2,11,12) -153.5475 -DE/DX = 0.0 ! ! D77 D(14,2,11,15) 82.1824 -DE/DX = 0.0 ! ! D78 D(21,2,11,12) -91.5022 -DE/DX = 0.0 ! ! D79 D(21,2,11,15) 144.2277 -DE/DX = 0.0 ! ! D80 D(1,2,21,18) -107.0773 -DE/DX = 0.0 ! ! D81 D(1,2,21,22) 3.3685 -DE/DX = 0.0 ! ! D82 D(1,2,21,23) 114.1908 -DE/DX = 0.0 ! ! D83 D(3,2,21,18) -0.0001 -DE/DX = 0.0 ! ! D84 D(3,2,21,22) 110.4457 -DE/DX = 0.0 ! ! D85 D(3,2,21,23) -138.732 -DE/DX = 0.0 ! ! D86 D(5,2,21,18) 133.8442 -DE/DX = 0.0 ! ! D87 D(5,2,21,22) -115.71 -DE/DX = 0.0 ! ! D88 D(5,2,21,23) -4.8877 -DE/DX = 0.0 ! ! D89 D(11,2,21,18) 89.0018 -DE/DX = 0.0 ! ! D90 D(11,2,21,22) -160.5524 -DE/DX = 0.0 ! ! D91 D(11,2,21,23) -49.7301 -DE/DX = 0.0 ! ! D92 D(14,2,21,18) 153.5912 -DE/DX = 0.0 ! ! D93 D(14,2,21,22) -95.9631 -DE/DX = 0.0 ! ! D94 D(14,2,21,23) 14.8593 -DE/DX = 0.0 ! ! D95 D(2,3,4,7) 0.568 -DE/DX = 0.0 ! ! D96 D(2,3,4,9) -179.2643 -DE/DX = 0.0 ! ! D97 D(2,3,4,20) 89.4341 -DE/DX = 0.0 ! ! D98 D(6,3,4,7) 153.6423 -DE/DX = 0.0 ! ! D99 D(6,3,4,9) -26.19 -DE/DX = 0.0 ! ! D100 D(6,3,4,20) -117.4916 -DE/DX = 0.0 ! ! D101 D(12,3,4,7) -104.608 -DE/DX = 0.0 ! ! D102 D(12,3,4,9) 75.5597 -DE/DX = 0.0 ! ! D103 D(12,3,4,20) -15.7419 -DE/DX = 0.0 ! ! D104 D(17,3,4,7) -134.4344 -DE/DX = 0.0 ! ! D105 D(17,3,4,9) 45.7333 -DE/DX = 0.0 ! ! D106 D(17,3,4,20) -45.5683 -DE/DX = 0.0 ! ! D107 D(18,3,4,7) -87.3159 -DE/DX = 0.0 ! ! D108 D(18,3,4,9) 92.8518 -DE/DX = 0.0 ! ! D109 D(18,3,4,20) 1.5502 -DE/DX = 0.0 ! ! D110 D(2,3,12,11) 0.0003 -DE/DX = 0.0 ! ! D111 D(2,3,12,16) 124.2704 -DE/DX = 0.0 ! ! D112 D(4,3,12,11) 112.6278 -DE/DX = 0.0 ! ! D113 D(4,3,12,16) -123.1021 -DE/DX = 0.0 ! ! D114 D(17,3,12,11) 153.5473 -DE/DX = 0.0 ! ! D115 D(17,3,12,16) -82.1825 -DE/DX = 0.0 ! ! D116 D(18,3,12,11) 91.5021 -DE/DX = 0.0 ! ! D117 D(18,3,12,16) -144.2278 -DE/DX = 0.0 ! ! D118 D(2,3,18,19) 138.7305 -DE/DX = 0.0 ! ! D119 D(2,3,18,20) -110.4458 -DE/DX = 0.0 ! ! D120 D(2,3,18,21) -0.0001 -DE/DX = 0.0 ! ! D121 D(4,3,18,19) -114.1922 -DE/DX = 0.0 ! ! D122 D(4,3,18,20) -3.3684 -DE/DX = 0.0 ! ! D123 D(4,3,18,21) 107.0772 -DE/DX = 0.0 ! ! D124 D(6,3,18,19) 4.8863 -DE/DX = 0.0 ! ! D125 D(6,3,18,20) 115.7101 -DE/DX = 0.0 ! ! D126 D(6,3,18,21) -133.8443 -DE/DX = 0.0 ! ! D127 D(12,3,18,19) 49.7286 -DE/DX = 0.0 ! ! D128 D(12,3,18,20) 160.5523 -DE/DX = 0.0 ! ! D129 D(12,3,18,21) -89.002 -DE/DX = 0.0 ! ! D130 D(17,3,18,19) -14.861 -DE/DX = 0.0 ! ! D131 D(17,3,18,20) 95.9627 -DE/DX = 0.0 ! ! D132 D(17,3,18,21) -153.5916 -DE/DX = 0.0 ! ! D133 D(3,4,7,1) -0.9235 -DE/DX = 0.0 ! ! D134 D(3,4,7,22) 62.028 -DE/DX = 0.0 ! ! D135 D(9,4,7,1) 178.9441 -DE/DX = 0.0 ! ! D136 D(9,4,7,22) -118.1044 -DE/DX = 0.0 ! ! D137 D(13,4,7,1) -54.0624 -DE/DX = 0.0 ! ! D138 D(13,4,7,22) 8.8892 -DE/DX = 0.0 ! ! D139 D(7,4,13,6) 121.9589 -DE/DX = 0.0 ! ! D140 D(7,4,13,12) 80.4048 -DE/DX = 0.0 ! ! D141 D(7,4,13,17) -155.7175 -DE/DX = 0.0 ! ! D142 D(7,4,13,18) -38.3292 -DE/DX = 0.0 ! ! D143 D(9,4,13,6) -106.1842 -DE/DX = 0.0 ! ! D144 D(9,4,13,12) -147.7383 -DE/DX = 0.0 ! ! D145 D(9,4,13,17) -23.8606 -DE/DX = 0.0 ! ! D146 D(9,4,13,18) 93.5277 -DE/DX = 0.0 ! ! D147 D(20,4,13,6) 179.628 -DE/DX = 0.0 ! ! D148 D(20,4,13,12) 138.0739 -DE/DX = 0.0 ! ! D149 D(20,4,13,17) -98.0484 -DE/DX = 0.0 ! ! D150 D(20,4,13,18) 19.3398 -DE/DX = 0.0 ! ! D151 D(3,4,20,18) -4.0142 -DE/DX = 0.0 ! ! D152 D(13,4,20,18) -26.7922 -DE/DX = 0.0 ! ! D153 D(2,5,10,11) -110.5479 -DE/DX = 0.0 ! ! D154 D(3,6,12,13) -59.1571 -DE/DX = 0.0 ! ! D155 D(1,7,20,9) 137.5527 -DE/DX = 0.0 ! ! D156 D(1,7,20,18) 18.5931 -DE/DX = 0.0 ! ! D157 D(22,7,20,9) 172.7289 -DE/DX = 0.0 ! ! D158 D(22,7,20,18) 53.7693 -DE/DX = 0.0 ! ! D159 D(4,7,22,8) -137.5526 -DE/DX = 0.0 ! ! D160 D(4,7,22,21) -18.5925 -DE/DX = 0.0 ! ! D161 D(20,7,22,8) -172.7293 -DE/DX = 0.0 ! ! D162 D(20,7,22,21) -53.7692 -DE/DX = 0.0 ! ! D163 D(1,10,11,12) 62.7724 -DE/DX = 0.0 ! ! D164 D(1,10,11,15) -107.5373 -DE/DX = 0.0 ! ! D165 D(14,10,11,12) 168.9675 -DE/DX = 0.0 ! ! D166 D(14,10,11,15) -1.3422 -DE/DX = 0.0 ! ! D167 D(21,10,11,12) -34.3591 -DE/DX = 0.0 ! ! D168 D(21,10,11,15) 155.3312 -DE/DX = 0.0 ! ! D169 D(1,10,21,18) -89.8102 -DE/DX = 0.0 ! ! D170 D(1,10,21,22) 34.1463 -DE/DX = 0.0 ! ! D171 D(1,10,21,23) 149.4908 -DE/DX = 0.0 ! ! D172 D(5,10,21,18) -71.1513 -DE/DX = 0.0 ! ! D173 D(5,10,21,22) 52.8053 -DE/DX = 0.0 ! ! D174 D(5,10,21,23) 168.1498 -DE/DX = 0.0 ! ! D175 D(11,10,21,18) 32.8789 -DE/DX = 0.0 ! ! D176 D(11,10,21,22) 156.8355 -DE/DX = 0.0 ! ! D177 D(11,10,21,23) -87.82 -DE/DX = 0.0 ! ! D178 D(14,10,21,18) -169.4057 -DE/DX = 0.0 ! ! D179 D(14,10,21,22) -45.4491 -DE/DX = 0.0 ! ! D180 D(14,10,21,23) 69.8953 -DE/DX = 0.0 ! ! D181 D(2,11,12,3) -0.0001 -DE/DX = 0.0 ! ! D182 D(2,11,12,6) -19.5221 -DE/DX = 0.0 ! ! D183 D(2,11,12,13) 49.9717 -DE/DX = 0.0 ! ! D184 D(2,11,12,16) -120.3755 -DE/DX = 0.0 ! ! D185 D(5,11,12,3) 19.5218 -DE/DX = 0.0 ! ! D186 D(5,11,12,6) -0.0002 -DE/DX = 0.0 ! ! D187 D(5,11,12,13) 69.4937 -DE/DX = 0.0 ! ! D188 D(5,11,12,16) -100.8535 -DE/DX = 0.0 ! ! D189 D(10,11,12,3) -49.9719 -DE/DX = 0.0 ! ! D190 D(10,11,12,6) -69.4939 -DE/DX = 0.0 ! ! D191 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D192 D(10,11,12,16) -170.3472 -DE/DX = 0.0 ! ! D193 D(15,11,12,3) 120.3754 -DE/DX = 0.0 ! ! D194 D(15,11,12,6) 100.8534 -DE/DX = 0.0 ! ! D195 D(15,11,12,13) 170.3473 -DE/DX = 0.0 ! ! D196 D(15,11,12,16) 0.0001 -DE/DX = 0.0 ! ! D197 D(11,12,13,4) -62.7728 -DE/DX = 0.0 ! ! D198 D(11,12,13,17) -168.9674 -DE/DX = 0.0 ! ! D199 D(11,12,13,18) 34.3593 -DE/DX = 0.0 ! ! D200 D(16,12,13,4) 107.5369 -DE/DX = 0.0 ! ! D201 D(16,12,13,17) 1.3422 -DE/DX = 0.0 ! ! D202 D(16,12,13,18) -155.331 -DE/DX = 0.0 ! ! D203 D(4,13,18,19) -149.4914 -DE/DX = 0.0 ! ! D204 D(4,13,18,20) -34.1467 -DE/DX = 0.0 ! ! D205 D(4,13,18,21) 89.8099 -DE/DX = 0.0 ! ! D206 D(6,13,18,19) -168.1506 -DE/DX = 0.0 ! ! D207 D(6,13,18,20) -52.8059 -DE/DX = 0.0 ! ! D208 D(6,13,18,21) 71.1507 -DE/DX = 0.0 ! ! D209 D(12,13,18,19) 87.8192 -DE/DX = 0.0 ! ! D210 D(12,13,18,20) -156.8361 -DE/DX = 0.0 ! ! D211 D(12,13,18,21) -32.8796 -DE/DX = 0.0 ! ! D212 D(17,13,18,19) -69.8961 -DE/DX = 0.0 ! ! D213 D(17,13,18,20) 45.4486 -DE/DX = 0.0 ! ! D214 D(17,13,18,21) 169.4052 -DE/DX = 0.0 ! ! D215 D(3,18,20,4) 2.1287 -DE/DX = 0.0 ! ! D216 D(3,18,20,7) 34.2934 -DE/DX = 0.0 ! ! D217 D(3,18,20,9) -19.4279 -DE/DX = 0.0 ! ! D218 D(13,18,20,4) 42.4409 -DE/DX = 0.0 ! ! D219 D(13,18,20,7) 74.6056 -DE/DX = 0.0 ! ! D220 D(13,18,20,9) 20.8843 -DE/DX = 0.0 ! ! D221 D(19,18,20,4) 158.4323 -DE/DX = 0.0 ! ! D222 D(19,18,20,7) -169.403 -DE/DX = 0.0 ! ! D223 D(19,18,20,9) 136.8757 -DE/DX = 0.0 ! ! D224 D(21,18,20,4) -83.5113 -DE/DX = 0.0 ! ! D225 D(21,18,20,7) -51.3465 -DE/DX = 0.0 ! ! D226 D(21,18,20,9) -105.0678 -DE/DX = 0.0 ! ! D227 D(3,18,21,2) 0.0 -DE/DX = 0.0 ! ! D228 D(3,18,21,10) 43.5954 -DE/DX = 0.0 ! ! D229 D(3,18,21,22) -80.4809 -DE/DX = 0.0 ! ! D230 D(3,18,21,23) 163.2509 -DE/DX = 0.0 ! ! D231 D(13,18,21,2) -43.595 -DE/DX = 0.0 ! ! D232 D(13,18,21,10) 0.0004 -DE/DX = 0.0 ! ! D233 D(13,18,21,22) -124.0759 -DE/DX = 0.0 ! ! D234 D(13,18,21,23) 119.6558 -DE/DX = 0.0 ! ! D235 D(19,18,21,2) -163.2502 -DE/DX = 0.0 ! ! D236 D(19,18,21,10) -119.6548 -DE/DX = 0.0 ! ! D237 D(19,18,21,22) 116.2689 -DE/DX = 0.0 ! ! D238 D(19,18,21,23) 0.0006 -DE/DX = 0.0 ! ! D239 D(20,18,21,2) 80.4814 -DE/DX = 0.0 ! ! D240 D(20,18,21,10) 124.0768 -DE/DX = 0.0 ! ! D241 D(20,18,21,22) 0.0004 -DE/DX = 0.0 ! ! D242 D(20,18,21,23) -116.2678 -DE/DX = 0.0 ! ! D243 D(2,21,22,1) -2.1287 -DE/DX = 0.0 ! ! D244 D(2,21,22,7) -34.2937 -DE/DX = 0.0 ! ! D245 D(2,21,22,8) 19.4282 -DE/DX = 0.0 ! ! D246 D(10,21,22,1) -42.4409 -DE/DX = 0.0 ! ! D247 D(10,21,22,7) -74.6059 -DE/DX = 0.0 ! ! D248 D(10,21,22,8) -20.884 -DE/DX = 0.0 ! ! D249 D(18,21,22,1) 83.5112 -DE/DX = 0.0 ! ! D250 D(18,21,22,7) 51.3462 -DE/DX = 0.0 ! ! D251 D(18,21,22,8) 105.0681 -DE/DX = 0.0 ! ! D252 D(23,21,22,1) -158.4323 -DE/DX = 0.0 ! ! D253 D(23,21,22,7) 169.4028 -DE/DX = 0.0 ! ! 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 11:19:39 2012.