Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /tmp/pbs.8248354.cx1b/Gau-21902.inp -scrdir=/tmp/pbs.8248354.cx1b/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21903. 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. 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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: EM64L-G09RevC.01 23-Sep-2011 7-Nov-2014 ****************************************** %mem=32000MB %nprocshared=8 Will use up to 8 processors via shared memory. %chk=/home/tam10/MSci/Anthracene/AnthMalTS631.chk ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=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=1,7=10,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=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; ----------------------------------- Anthracene Maleic Anhydride TS 6-31 ----------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.65932 -2.26972 -0.70625 C 1.63972 -1.68904 -1.39841 C 0.55079 -1.1181 -0.70051 C 0.55079 -1.11813 0.70047 C 1.63972 -1.68909 1.39835 C 2.65932 -2.26975 0.70616 C -0.52104 -0.42164 -1.34256 C -0.52104 -0.42169 1.34254 C -1.80279 -0.39187 0.69939 C -1.80279 -0.39184 -0.6994 C -3.02186 -0.24652 -1.39571 H -3.0191 -0.23537 -2.47145 C -4.19419 -0.14155 -0.70541 C -4.19419 -0.14157 0.7054 C -3.02186 -0.24657 1.3957 H 3.47896 -2.72177 -1.23438 H 1.64986 -1.66529 -2.47298 H 1.64986 -1.66539 2.47292 H 3.47896 -2.72182 1.23428 H -0.49076 -0.33638 2.415 H -5.12573 -0.05511 -1.23489 H -5.12573 -0.05516 1.23489 H -3.0191 -0.23546 2.47144 H -0.49076 -0.33629 -2.41501 C 0.00306 1.62306 0.69643 C 0.00306 1.62309 -0.69637 H -0.74536 2.06023 -1.32288 H -0.74536 2.06018 1.32296 C 1.42108 1.69106 1.1194 C 1.42108 1.6911 -1.11934 O 2.19398 1.6213 0.00003 O 1.88395 1.78183 2.1987 O 1.88395 1.78191 -2.19863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3623 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4124 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0748 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4138 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0749 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.401 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4304 calculate D2E/DX2 analytically ! ! R8 R(3,26) 2.7954 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4138 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.4304 calculate D2E/DX2 analytically ! ! R11 R(4,25) 2.7954 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3623 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.0749 calculate D2E/DX2 analytically ! ! R14 R(6,19) 1.0748 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.4344 calculate D2E/DX2 analytically ! ! R16 R(7,24) 1.0763 calculate D2E/DX2 analytically ! ! R17 R(7,26) 2.2075 calculate D2E/DX2 analytically ! ! R18 R(7,27) 2.4921 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4344 calculate D2E/DX2 analytically ! ! R20 R(8,20) 1.0763 calculate D2E/DX2 analytically ! ! R21 R(8,25) 2.2075 calculate D2E/DX2 analytically ! ! R22 R(8,28) 2.4921 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.3988 calculate D2E/DX2 analytically ! ! R24 R(9,15) 1.4114 calculate D2E/DX2 analytically ! ! R25 R(9,25) 2.7057 calculate D2E/DX2 analytically ! ! R26 R(9,28) 2.7422 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.4114 calculate D2E/DX2 analytically ! ! R28 R(10,26) 2.7057 calculate D2E/DX2 analytically ! ! R29 R(10,27) 2.7422 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0758 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.3645 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.4108 calculate D2E/DX2 analytically ! ! R33 R(13,21) 1.075 calculate D2E/DX2 analytically ! ! R34 R(14,15) 1.3645 calculate D2E/DX2 analytically ! ! R35 R(14,22) 1.075 calculate D2E/DX2 analytically ! ! R36 R(15,23) 1.0758 calculate D2E/DX2 analytically ! ! R37 R(20,25) 2.6527 calculate D2E/DX2 analytically ! ! R38 R(24,26) 2.6527 calculate D2E/DX2 analytically ! ! R39 R(25,26) 1.3928 calculate D2E/DX2 analytically ! ! R40 R(25,28) 1.0695 calculate D2E/DX2 analytically ! ! R41 R(25,29) 1.4813 calculate D2E/DX2 analytically ! ! R42 R(26,27) 1.0695 calculate D2E/DX2 analytically ! ! R43 R(26,30) 1.4813 calculate D2E/DX2 analytically ! ! R44 R(29,31) 1.3621 calculate D2E/DX2 analytically ! ! R45 R(29,32) 1.1779 calculate D2E/DX2 analytically ! ! R46 R(30,31) 1.3621 calculate D2E/DX2 analytically ! ! R47 R(30,33) 1.1779 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5367 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 120.0263 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.4323 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8538 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.6834 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 119.4615 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5795 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 123.5173 calculate D2E/DX2 analytically ! ! A9 A(2,3,26) 123.2063 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 116.6705 calculate D2E/DX2 analytically ! ! A11 A(4,3,26) 89.9162 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 119.5795 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 116.6705 calculate D2E/DX2 analytically ! ! A14 A(3,4,25) 89.9162 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 123.5173 calculate D2E/DX2 analytically ! ! A16 A(5,4,25) 123.2063 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 119.8538 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 119.4615 calculate D2E/DX2 analytically ! ! A19 A(6,5,18) 120.6834 calculate D2E/DX2 analytically ! ! A20 A(1,6,5) 120.5367 calculate D2E/DX2 analytically ! ! A21 A(1,6,19) 119.4324 calculate D2E/DX2 analytically ! ! A22 A(5,6,19) 120.0262 calculate D2E/DX2 analytically ! ! A23 A(3,7,10) 118.5835 calculate D2E/DX2 analytically ! ! A24 A(3,7,24) 117.6967 calculate D2E/DX2 analytically ! ! A25 A(3,7,27) 123.2852 calculate D2E/DX2 analytically ! ! A26 A(10,7,24) 118.0529 calculate D2E/DX2 analytically ! ! A27 A(24,7,27) 86.0677 calculate D2E/DX2 analytically ! ! A28 A(4,8,9) 118.5835 calculate D2E/DX2 analytically ! ! A29 A(4,8,20) 117.6966 calculate D2E/DX2 analytically ! ! A30 A(4,8,28) 123.2852 calculate D2E/DX2 analytically ! ! A31 A(9,8,20) 118.0529 calculate D2E/DX2 analytically ! ! A32 A(20,8,28) 86.0677 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 116.6401 calculate D2E/DX2 analytically ! ! A34 A(8,9,15) 123.556 calculate D2E/DX2 analytically ! ! A35 A(10,9,15) 119.5605 calculate D2E/DX2 analytically ! ! A36 A(10,9,25) 89.9365 calculate D2E/DX2 analytically ! ! A37 A(10,9,28) 103.1431 calculate D2E/DX2 analytically ! ! A38 A(15,9,25) 120.0225 calculate D2E/DX2 analytically ! ! A39 A(15,9,28) 97.4019 calculate D2E/DX2 analytically ! ! A40 A(7,10,9) 116.6402 calculate D2E/DX2 analytically ! ! A41 A(7,10,11) 123.556 calculate D2E/DX2 analytically ! ! A42 A(9,10,11) 119.5605 calculate D2E/DX2 analytically ! ! A43 A(9,10,26) 89.9366 calculate D2E/DX2 analytically ! ! A44 A(9,10,27) 103.1431 calculate D2E/DX2 analytically ! ! A45 A(11,10,26) 120.0225 calculate D2E/DX2 analytically ! ! A46 A(11,10,27) 97.4019 calculate D2E/DX2 analytically ! ! A47 A(10,11,12) 119.4829 calculate D2E/DX2 analytically ! ! A48 A(10,11,13) 120.0276 calculate D2E/DX2 analytically ! ! A49 A(12,11,13) 120.4823 calculate D2E/DX2 analytically ! ! A50 A(11,13,14) 120.3906 calculate D2E/DX2 analytically ! ! A51 A(11,13,21) 120.101 calculate D2E/DX2 analytically ! ! A52 A(14,13,21) 119.5082 calculate D2E/DX2 analytically ! ! A53 A(13,14,15) 120.3906 calculate D2E/DX2 analytically ! ! A54 A(13,14,22) 119.5081 calculate D2E/DX2 analytically ! ! A55 A(15,14,22) 120.101 calculate D2E/DX2 analytically ! ! A56 A(9,15,14) 120.0276 calculate D2E/DX2 analytically ! ! A57 A(9,15,23) 119.4829 calculate D2E/DX2 analytically ! ! A58 A(14,15,23) 120.4822 calculate D2E/DX2 analytically ! ! A59 A(4,25,9) 53.1676 calculate D2E/DX2 analytically ! ! A60 A(4,25,20) 46.4647 calculate D2E/DX2 analytically ! ! A61 A(4,25,26) 90.0838 calculate D2E/DX2 analytically ! ! A62 A(4,25,28) 122.4852 calculate D2E/DX2 analytically ! ! A63 A(4,25,29) 81.7803 calculate D2E/DX2 analytically ! ! A64 A(8,25,26) 107.0199 calculate D2E/DX2 analytically ! ! A65 A(8,25,29) 100.7321 calculate D2E/DX2 analytically ! ! A66 A(9,25,20) 47.5439 calculate D2E/DX2 analytically ! ! A67 A(9,25,26) 90.0634 calculate D2E/DX2 analytically ! ! A68 A(9,25,29) 132.2808 calculate D2E/DX2 analytically ! ! A69 A(20,25,26) 130.3815 calculate D2E/DX2 analytically ! ! A70 A(20,25,28) 78.0004 calculate D2E/DX2 analytically ! ! A71 A(20,25,29) 91.5542 calculate D2E/DX2 analytically ! ! A72 A(26,25,28) 125.8617 calculate D2E/DX2 analytically ! ! A73 A(26,25,29) 106.591 calculate D2E/DX2 analytically ! ! A74 A(28,25,29) 118.938 calculate D2E/DX2 analytically ! ! A75 A(3,26,10) 53.1676 calculate D2E/DX2 analytically ! ! A76 A(3,26,24) 46.4647 calculate D2E/DX2 analytically ! ! A77 A(3,26,25) 90.0838 calculate D2E/DX2 analytically ! ! A78 A(3,26,27) 122.4853 calculate D2E/DX2 analytically ! ! A79 A(3,26,30) 81.7803 calculate D2E/DX2 analytically ! ! A80 A(7,26,25) 107.0199 calculate D2E/DX2 analytically ! ! A81 A(7,26,30) 100.7321 calculate D2E/DX2 analytically ! ! A82 A(10,26,24) 47.5439 calculate D2E/DX2 analytically ! ! A83 A(10,26,25) 90.0635 calculate D2E/DX2 analytically ! ! A84 A(10,26,30) 132.2809 calculate D2E/DX2 analytically ! ! A85 A(24,26,25) 130.3815 calculate D2E/DX2 analytically ! ! A86 A(24,26,27) 78.0004 calculate D2E/DX2 analytically ! ! A87 A(24,26,30) 91.5542 calculate D2E/DX2 analytically ! ! A88 A(25,26,27) 125.8618 calculate D2E/DX2 analytically ! ! A89 A(25,26,30) 106.5909 calculate D2E/DX2 analytically ! ! A90 A(27,26,30) 118.938 calculate D2E/DX2 analytically ! ! A91 A(25,29,31) 107.8296 calculate D2E/DX2 analytically ! ! A92 A(25,29,32) 129.8933 calculate D2E/DX2 analytically ! ! A93 A(31,29,32) 122.2761 calculate D2E/DX2 analytically ! ! A94 A(26,30,31) 107.8295 calculate D2E/DX2 analytically ! ! A95 A(26,30,33) 129.8933 calculate D2E/DX2 analytically ! ! A96 A(31,30,33) 122.2761 calculate D2E/DX2 analytically ! ! A97 A(29,31,30) 110.5341 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.9983 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 178.411 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 178.7901 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) -0.8006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,19) -179.2162 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.2162 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,19) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9791 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 176.248 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,26) 113.6645 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,4) -178.4252 calculate D2E/DX2 analytically ! ! D13 D(17,2,3,7) -4.1563 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,26) -66.7398 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,8) 174.6541 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,25) 128.9688 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) -174.6541 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,8) -0.0001 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,25) -45.6854 calculate D2E/DX2 analytically ! ! D21 D(26,3,4,5) -128.9688 calculate D2E/DX2 analytically ! ! D22 D(26,3,4,8) 45.6853 calculate D2E/DX2 analytically ! ! D23 D(26,3,4,25) 0.0 calculate D2E/DX2 analytically ! ! D24 D(2,3,7,10) 153.2592 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,24) 0.2758 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,27) -104.3185 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,10) -32.3179 calculate D2E/DX2 analytically ! ! D28 D(4,3,7,24) 174.6987 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,27) 70.1044 calculate D2E/DX2 analytically ! ! D30 D(2,3,26,10) 143.8964 calculate D2E/DX2 analytically ! ! D31 D(2,3,26,24) 80.7502 calculate D2E/DX2 analytically ! ! D32 D(2,3,26,25) -126.087 calculate D2E/DX2 analytically ! ! D33 D(2,3,26,27) 99.8513 calculate D2E/DX2 analytically ! ! D34 D(2,3,26,30) -19.3315 calculate D2E/DX2 analytically ! ! D35 D(4,3,26,10) -90.0165 calculate D2E/DX2 analytically ! ! D36 D(4,3,26,24) -153.1627 calculate D2E/DX2 analytically ! ! D37 D(4,3,26,25) 0.0 calculate D2E/DX2 analytically ! ! D38 D(4,3,26,27) -134.0616 calculate D2E/DX2 analytically ! ! D39 D(4,3,26,30) 106.7556 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) -1.9791 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,18) 178.4251 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,6) -176.2479 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,18) 4.1563 calculate D2E/DX2 analytically ! ! D44 D(25,4,5,6) -113.6644 calculate D2E/DX2 analytically ! ! D45 D(25,4,5,18) 66.7398 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,9) 32.318 calculate D2E/DX2 analytically ! ! D47 D(3,4,8,20) -174.6986 calculate D2E/DX2 analytically ! ! D48 D(3,4,8,28) -70.1044 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,9) -153.2592 calculate D2E/DX2 analytically ! ! D50 D(5,4,8,20) -0.2758 calculate D2E/DX2 analytically ! ! D51 D(5,4,8,28) 104.3185 calculate D2E/DX2 analytically ! ! D52 D(3,4,25,9) 90.0165 calculate D2E/DX2 analytically ! ! D53 D(3,4,25,20) 153.1628 calculate D2E/DX2 analytically ! ! D54 D(3,4,25,26) 0.0 calculate D2E/DX2 analytically ! ! D55 D(3,4,25,28) 134.0617 calculate D2E/DX2 analytically ! ! D56 D(3,4,25,29) -106.7556 calculate D2E/DX2 analytically ! ! D57 D(5,4,25,9) -143.8964 calculate D2E/DX2 analytically ! ! D58 D(5,4,25,20) -80.7502 calculate D2E/DX2 analytically ! ! D59 D(5,4,25,26) 126.0871 calculate D2E/DX2 analytically ! ! D60 D(5,4,25,28) -99.8513 calculate D2E/DX2 analytically ! ! D61 D(5,4,25,29) 19.3315 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) 1.9983 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,19) -178.7901 calculate D2E/DX2 analytically ! ! D64 D(18,5,6,1) -178.411 calculate D2E/DX2 analytically ! ! D65 D(18,5,6,19) 0.8007 calculate D2E/DX2 analytically ! ! D66 D(3,7,10,9) 32.3083 calculate D2E/DX2 analytically ! ! D67 D(3,7,10,11) -153.397 calculate D2E/DX2 analytically ! ! D68 D(24,7,10,9) -174.8046 calculate D2E/DX2 analytically ! ! D69 D(24,7,10,11) -0.5099 calculate D2E/DX2 analytically ! ! D70 D(4,8,9,10) -32.3083 calculate D2E/DX2 analytically ! ! D71 D(4,8,9,15) 153.397 calculate D2E/DX2 analytically ! ! D72 D(20,8,9,10) 174.8046 calculate D2E/DX2 analytically ! ! D73 D(20,8,9,15) 0.5099 calculate D2E/DX2 analytically ! ! D74 D(8,9,10,7) 0.0 calculate D2E/DX2 analytically ! ! D75 D(8,9,10,11) -174.5348 calculate D2E/DX2 analytically ! ! D76 D(8,9,10,26) -49.4643 calculate D2E/DX2 analytically ! ! D77 D(8,9,10,27) -68.0044 calculate D2E/DX2 analytically ! ! D78 D(15,9,10,7) 174.5348 calculate D2E/DX2 analytically ! ! D79 D(15,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D80 D(15,9,10,26) 125.0705 calculate D2E/DX2 analytically ! ! D81 D(15,9,10,27) 106.5304 calculate D2E/DX2 analytically ! ! D82 D(25,9,10,7) 49.4643 calculate D2E/DX2 analytically ! ! D83 D(25,9,10,11) -125.0705 calculate D2E/DX2 analytically ! ! D84 D(25,9,10,26) 0.0 calculate D2E/DX2 analytically ! ! D85 D(25,9,10,27) -18.5401 calculate D2E/DX2 analytically ! ! D86 D(28,9,10,7) 68.0044 calculate D2E/DX2 analytically ! ! D87 D(28,9,10,11) -106.5304 calculate D2E/DX2 analytically ! ! D88 D(28,9,10,26) 18.5401 calculate D2E/DX2 analytically ! ! D89 D(28,9,10,27) 0.0 calculate D2E/DX2 analytically ! ! D90 D(8,9,15,14) 175.8106 calculate D2E/DX2 analytically ! ! D91 D(8,9,15,23) -5.167 calculate D2E/DX2 analytically ! ! D92 D(10,9,15,14) 1.674 calculate D2E/DX2 analytically ! ! D93 D(10,9,15,23) -179.3037 calculate D2E/DX2 analytically ! ! D94 D(25,9,15,14) 110.7171 calculate D2E/DX2 analytically ! ! D95 D(25,9,15,23) -70.2605 calculate D2E/DX2 analytically ! ! D96 D(28,9,15,14) 111.3857 calculate D2E/DX2 analytically ! ! D97 D(28,9,15,23) -69.592 calculate D2E/DX2 analytically ! ! D98 D(10,9,25,4) -90.0572 calculate D2E/DX2 analytically ! ! D99 D(10,9,25,20) -151.2956 calculate D2E/DX2 analytically ! ! D100 D(10,9,25,26) 0.0 calculate D2E/DX2 analytically ! ! D101 D(10,9,25,29) -112.7644 calculate D2E/DX2 analytically ! ! D102 D(15,9,25,4) 145.2517 calculate D2E/DX2 analytically ! ! D103 D(15,9,25,20) 84.0133 calculate D2E/DX2 analytically ! ! D104 D(15,9,25,26) -124.6911 calculate D2E/DX2 analytically ! ! D105 D(15,9,25,29) 122.5445 calculate D2E/DX2 analytically ! ! D106 D(25,9,28,8) -57.7792 calculate D2E/DX2 analytically ! ! D107 D(7,10,11,12) 5.1669 calculate D2E/DX2 analytically ! ! D108 D(7,10,11,13) -175.8107 calculate D2E/DX2 analytically ! ! D109 D(9,10,11,12) 179.3037 calculate D2E/DX2 analytically ! ! D110 D(9,10,11,13) -1.6739 calculate D2E/DX2 analytically ! ! D111 D(26,10,11,12) 70.2605 calculate D2E/DX2 analytically ! ! D112 D(26,10,11,13) -110.7171 calculate D2E/DX2 analytically ! ! D113 D(27,10,11,12) 69.5919 calculate D2E/DX2 analytically ! ! D114 D(27,10,11,13) -111.3857 calculate D2E/DX2 analytically ! ! D115 D(9,10,26,3) 90.0572 calculate D2E/DX2 analytically ! ! D116 D(9,10,26,24) 151.2957 calculate D2E/DX2 analytically ! ! D117 D(9,10,26,25) 0.0 calculate D2E/DX2 analytically ! ! D118 D(9,10,26,30) 112.7645 calculate D2E/DX2 analytically ! ! D119 D(11,10,26,3) -145.2517 calculate D2E/DX2 analytically ! ! D120 D(11,10,26,24) -84.0132 calculate D2E/DX2 analytically ! ! D121 D(11,10,26,25) 124.6911 calculate D2E/DX2 analytically ! ! D122 D(11,10,26,30) -122.5444 calculate D2E/DX2 analytically ! ! D123 D(26,10,27,7) 57.7792 calculate D2E/DX2 analytically ! ! D124 D(10,11,13,14) 1.688 calculate D2E/DX2 analytically ! ! D125 D(10,11,13,21) -178.4965 calculate D2E/DX2 analytically ! ! D126 D(12,11,13,14) -179.2995 calculate D2E/DX2 analytically ! ! D127 D(12,11,13,21) 0.516 calculate D2E/DX2 analytically ! ! D128 D(11,13,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D129 D(11,13,14,22) 179.8167 calculate D2E/DX2 analytically ! ! D130 D(21,13,14,15) -179.8166 calculate D2E/DX2 analytically ! ! D131 D(21,13,14,22) 0.0001 calculate D2E/DX2 analytically ! ! D132 D(13,14,15,9) -1.6879 calculate D2E/DX2 analytically ! ! D133 D(13,14,15,23) 179.2996 calculate D2E/DX2 analytically ! ! D134 D(22,14,15,9) 178.4964 calculate D2E/DX2 analytically ! ! D135 D(22,14,15,23) -0.5161 calculate D2E/DX2 analytically ! ! D136 D(4,25,26,3) 0.0 calculate D2E/DX2 analytically ! ! D137 D(4,25,26,7) 25.6762 calculate D2E/DX2 analytically ! ! D138 D(4,25,26,10) 53.1677 calculate D2E/DX2 analytically ! ! D139 D(4,25,26,24) 25.4453 calculate D2E/DX2 analytically ! ! D140 D(4,25,26,27) 131.5879 calculate D2E/DX2 analytically ! ! D141 D(4,25,26,30) -81.4459 calculate D2E/DX2 analytically ! ! D142 D(8,25,26,3) -25.6762 calculate D2E/DX2 analytically ! ! D143 D(8,25,26,7) 0.0 calculate D2E/DX2 analytically ! ! D144 D(8,25,26,10) 27.4915 calculate D2E/DX2 analytically ! ! D145 D(8,25,26,24) -0.2309 calculate D2E/DX2 analytically ! ! D146 D(8,25,26,27) 105.9117 calculate D2E/DX2 analytically ! ! D147 D(8,25,26,30) -107.1221 calculate D2E/DX2 analytically ! ! D148 D(9,25,26,3) -53.1677 calculate D2E/DX2 analytically ! ! D149 D(9,25,26,7) -27.4915 calculate D2E/DX2 analytically ! ! D150 D(9,25,26,10) 0.0 calculate D2E/DX2 analytically ! ! D151 D(9,25,26,24) -27.7224 calculate D2E/DX2 analytically ! ! D152 D(9,25,26,27) 78.4203 calculate D2E/DX2 analytically ! ! D153 D(9,25,26,30) -134.6136 calculate D2E/DX2 analytically ! ! D154 D(20,25,26,3) -25.4453 calculate D2E/DX2 analytically ! ! D155 D(20,25,26,7) 0.2309 calculate D2E/DX2 analytically ! ! D156 D(20,25,26,10) 27.7223 calculate D2E/DX2 analytically ! ! D157 D(20,25,26,24) 0.0 calculate D2E/DX2 analytically ! ! D158 D(20,25,26,27) 106.1426 calculate D2E/DX2 analytically ! ! D159 D(20,25,26,30) -106.8912 calculate D2E/DX2 analytically ! ! D160 D(28,25,26,3) -131.5879 calculate D2E/DX2 analytically ! ! D161 D(28,25,26,7) -105.9117 calculate D2E/DX2 analytically ! ! D162 D(28,25,26,10) -78.4202 calculate D2E/DX2 analytically ! ! D163 D(28,25,26,24) -106.1426 calculate D2E/DX2 analytically ! ! D164 D(28,25,26,27) 0.0001 calculate D2E/DX2 analytically ! ! D165 D(28,25,26,30) 146.9662 calculate D2E/DX2 analytically ! ! D166 D(29,25,26,3) 81.4458 calculate D2E/DX2 analytically ! ! D167 D(29,25,26,7) 107.122 calculate D2E/DX2 analytically ! ! D168 D(29,25,26,10) 134.6135 calculate D2E/DX2 analytically ! ! D169 D(29,25,26,24) 106.8912 calculate D2E/DX2 analytically ! ! D170 D(29,25,26,27) -146.9662 calculate D2E/DX2 analytically ! ! D171 D(29,25,26,30) 0.0 calculate D2E/DX2 analytically ! ! D172 D(4,25,29,31) 82.9009 calculate D2E/DX2 analytically ! ! D173 D(4,25,29,32) -96.7264 calculate D2E/DX2 analytically ! ! D174 D(8,25,29,31) 106.8299 calculate D2E/DX2 analytically ! ! D175 D(8,25,29,32) -72.7974 calculate D2E/DX2 analytically ! ! D176 D(9,25,29,31) 101.0914 calculate D2E/DX2 analytically ! ! D177 D(9,25,29,32) -78.5359 calculate D2E/DX2 analytically ! ! D178 D(20,25,29,31) 128.4637 calculate D2E/DX2 analytically ! ! D179 D(20,25,29,32) -51.1636 calculate D2E/DX2 analytically ! ! D180 D(26,25,29,31) -4.7208 calculate D2E/DX2 analytically ! ! D181 D(26,25,29,32) 175.6519 calculate D2E/DX2 analytically ! ! D182 D(28,25,29,31) -154.4012 calculate D2E/DX2 analytically ! ! D183 D(28,25,29,32) 25.9716 calculate D2E/DX2 analytically ! ! D184 D(3,26,30,31) -82.9009 calculate D2E/DX2 analytically ! ! D185 D(3,26,30,33) 96.7264 calculate D2E/DX2 analytically ! ! D186 D(7,26,30,31) -106.8299 calculate D2E/DX2 analytically ! ! D187 D(7,26,30,33) 72.7974 calculate D2E/DX2 analytically ! ! D188 D(10,26,30,31) -101.0914 calculate D2E/DX2 analytically ! ! D189 D(10,26,30,33) 78.5359 calculate D2E/DX2 analytically ! ! D190 D(24,26,30,31) -128.4637 calculate D2E/DX2 analytically ! ! D191 D(24,26,30,33) 51.1635 calculate D2E/DX2 analytically ! ! D192 D(25,26,30,31) 4.7209 calculate D2E/DX2 analytically ! ! D193 D(25,26,30,33) -175.6518 calculate D2E/DX2 analytically ! ! D194 D(27,26,30,31) 154.4012 calculate D2E/DX2 analytically ! ! D195 D(27,26,30,33) -25.9716 calculate D2E/DX2 analytically ! ! D196 D(25,29,31,30) 7.9574 calculate D2E/DX2 analytically ! ! D197 D(32,29,31,30) -172.3808 calculate D2E/DX2 analytically ! ! D198 D(26,30,31,29) -7.9575 calculate D2E/DX2 analytically ! ! D199 D(33,30,31,29) 172.3808 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 198 maximum allowed number of steps= 198. 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 2.659319 -2.269722 -0.706248 2 6 0 1.639722 -1.689039 -1.398408 3 6 0 0.550794 -1.118103 -0.700508 4 6 0 0.550793 -1.118130 0.700466 5 6 0 1.639721 -1.689093 1.398345 6 6 0 2.659319 -2.269749 0.706163 7 6 0 -0.521040 -0.421637 -1.342555 8 6 0 -0.521041 -0.421688 1.342539 9 6 0 -1.802794 -0.391868 0.699387 10 6 0 -1.802793 -0.391841 -0.699403 11 6 0 -3.021856 -0.246519 -1.395708 12 1 0 -3.019095 -0.235366 -2.471448 13 6 0 -4.194187 -0.141548 -0.705412 14 6 0 -4.194187 -0.141574 0.705404 15 6 0 -3.021857 -0.246572 1.395696 16 1 0 3.478961 -2.721770 -1.234384 17 1 0 1.649860 -1.665293 -2.472980 18 1 0 1.649858 -1.665387 2.472918 19 1 0 3.478960 -2.721817 1.234283 20 1 0 -0.490764 -0.336380 2.414999 21 1 0 -5.125732 -0.055110 -1.234894 22 1 0 -5.125733 -0.055157 1.234888 23 1 0 -3.019097 -0.235460 2.471437 24 1 0 -0.490763 -0.336288 -2.415012 25 6 0 0.003063 1.623060 0.696429 26 6 0 0.003063 1.623086 -0.696367 27 1 0 -0.745356 2.060232 -1.322884 28 1 0 -0.745357 2.060182 1.322962 29 6 0 1.421081 1.691055 1.119402 30 6 0 1.421082 1.691098 -1.119337 31 8 0 2.193980 1.621303 0.000032 32 8 0 1.883950 1.781827 2.198700 33 8 0 1.883952 1.781911 -2.198631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362298 0.000000 3 C 2.402527 1.413788 0.000000 4 C 2.784042 2.432483 1.400974 0.000000 5 C 2.409569 2.796753 2.432483 1.413789 0.000000 6 C 1.412411 2.409569 2.784042 2.402528 1.362299 7 C 3.732960 2.505658 1.430426 2.409951 3.713202 8 C 4.210398 3.713202 2.409951 1.430426 2.505658 9 C 5.041091 4.234892 2.833108 2.463093 3.744629 10 C 4.841170 3.744628 2.463093 2.833107 4.234892 11 C 6.069963 4.879670 3.742565 4.232904 5.622993 12 H 6.284817 4.996915 4.081612 4.856378 6.228418 13 C 7.176327 6.075316 4.844433 5.044308 6.391805 14 C 7.313844 6.391805 5.044308 4.844432 6.075316 15 C 6.386475 5.622993 4.232904 3.742564 4.879670 16 H 1.074750 2.115712 3.380966 3.858688 3.373498 17 H 2.122660 1.074882 2.156159 3.402660 3.871411 18 H 3.389886 3.871412 3.402660 2.156159 1.074882 19 H 2.154498 3.373498 3.858688 3.380967 2.115712 20 H 4.837666 4.572825 3.376732 2.153044 2.720732 21 H 8.111165 6.961884 5.799868 6.090859 7.441452 22 H 8.323421 7.441451 6.090860 5.799868 6.961884 23 H 6.817647 6.228418 4.856379 4.081612 4.996915 24 H 4.071985 2.720732 2.153044 3.376732 4.572826 25 C 4.917006 4.246998 3.124967 2.795380 3.760544 26 C 4.712722 3.760543 2.795379 3.124967 4.246999 27 H 5.542613 4.444247 3.488434 3.984461 5.210673 28 H 5.870058 5.210673 3.984462 3.488434 4.444248 29 C 4.533650 4.220451 3.458445 2.970594 3.398678 30 C 4.170368 3.398678 2.970594 3.458446 4.220452 31 O 3.981890 3.636097 3.270346 3.270346 3.636097 32 O 5.045292 5.004572 4.311880 3.525871 3.570364 33 O 4.386813 3.570364 3.525871 4.311881 5.004573 6 7 8 9 10 6 C 0.000000 7 C 4.210397 0.000000 8 C 3.732960 2.685094 0.000000 9 C 4.841171 2.411080 1.434373 0.000000 10 C 5.041091 1.434372 2.411080 1.398790 0.000000 11 C 6.386476 2.507503 3.712513 2.428304 1.411408 12 H 6.817647 2.747613 4.563057 3.399717 2.154998 13 C 7.313845 3.738504 4.214805 2.784759 2.404464 14 C 7.176327 4.214805 3.738503 2.404463 2.784759 15 C 6.069964 3.712513 2.507503 1.411408 2.428304 16 H 2.154497 4.615444 5.284972 6.088091 5.797560 17 H 3.389886 2.745423 4.562625 4.858636 4.085103 18 H 2.122661 4.562625 2.745423 4.085103 4.858635 19 H 1.074750 5.284971 4.615444 5.797560 6.088090 20 H 4.071985 3.758643 1.076273 2.160515 3.379940 21 H 8.323422 4.620511 5.289680 3.859633 3.382612 22 H 8.111165 5.289680 4.620511 3.382611 3.859633 23 H 6.284818 4.563057 2.747613 2.154998 3.399717 24 H 4.837667 1.076274 3.758643 3.379940 2.160515 25 C 4.712722 2.934779 2.207518 2.705746 3.044551 26 C 4.917006 2.207518 2.934778 3.044551 2.705745 27 H 5.870058 2.492063 3.648935 3.349709 2.742182 28 H 5.542613 3.648935 2.492063 2.742183 3.349709 29 C 4.170368 3.781076 2.878422 3.861133 4.247337 30 C 4.533651 2.878422 3.781077 4.247338 3.861133 31 O 3.981890 3.653420 3.653420 4.529476 4.529476 32 O 4.386813 4.814532 3.372310 4.534862 5.168743 33 O 5.045292 3.372310 4.814533 5.168744 4.534862 11 12 13 14 15 11 C 0.000000 12 H 1.075801 0.000000 13 C 1.364510 2.123329 0.000000 14 C 2.408328 3.388514 1.410816 0.000000 15 C 2.791404 3.867161 2.408328 1.364509 0.000000 16 H 6.957982 7.066630 8.112617 8.324505 7.436704 17 H 4.999836 4.883015 6.292772 6.824715 6.229315 18 H 6.229315 6.949161 6.824715 6.292772 4.999836 19 H 7.436704 7.882867 8.324505 8.112617 6.957982 20 H 4.575586 5.502729 4.846676 4.083627 2.730105 21 H 2.118677 2.449383 1.074988 2.154068 3.373863 22 H 3.373863 4.267004 2.154067 1.074988 2.118677 23 H 3.867162 4.942885 3.388514 2.123328 1.075802 24 H 2.730105 2.530975 4.083626 4.846675 4.575585 25 C 4.125833 4.756325 4.764022 4.553122 3.624174 26 C 3.624174 3.967139 4.553122 4.764021 4.125832 27 H 3.241737 3.429119 4.138060 4.566874 4.230187 28 H 4.230187 4.983671 4.566875 4.138059 3.241737 29 C 5.460738 6.026646 6.182201 5.921246 4.854939 30 C 4.854940 5.025399 5.921247 6.182201 5.460738 31 O 5.713300 6.060659 6.664381 6.664380 5.713299 32 O 6.410997 7.065352 7.005497 6.547759 5.369000 33 O 5.369000 5.308833 6.547761 7.005497 6.410998 16 17 18 19 20 16 H 0.000000 17 H 2.448647 0.000000 18 H 4.266808 4.945898 0.000000 19 H 2.468667 4.266808 2.448648 0.000000 20 H 5.896338 5.499147 2.520293 4.779446 0.000000 21 H 9.008430 7.073485 7.889834 9.340711 5.906248 22 H 9.340711 7.889834 7.073485 9.008430 4.791105 23 H 7.882868 6.949161 4.883015 7.066630 2.530976 24 H 4.779447 2.520294 5.499147 5.896338 4.830011 25 C 5.889606 4.854931 4.084327 5.590090 2.652688 26 C 5.590090 4.084327 4.854931 5.889605 3.709983 27 H 6.381240 4.575950 5.833130 6.874005 4.447509 28 H 6.874005 5.833130 4.575950 6.381241 2.645916 29 C 5.408161 4.921648 3.626299 4.870473 3.073144 30 C 4.870473 3.626300 4.921649 5.408161 4.500817 31 O 4.694384 4.148924 4.148923 4.694384 4.107607 32 O 5.883240 5.810510 3.466018 4.874112 3.189491 33 O 4.874112 3.466018 5.810511 5.883240 5.604642 21 22 23 24 25 21 H 0.000000 22 H 2.469782 0.000000 23 H 4.267004 2.449383 0.000000 24 H 4.791104 5.906247 5.502729 0.000000 25 C 5.731562 5.423182 3.967140 3.709983 0.000000 26 C 5.423181 5.731561 4.756325 2.652688 1.392796 27 H 4.865194 5.495887 4.983671 2.645916 2.197470 28 H 5.495887 4.865194 3.429120 4.447509 1.069463 29 C 7.173044 6.776678 5.025399 4.500817 1.481319 30 C 6.776678 7.173045 6.026647 3.073145 2.304867 31 O 7.610098 7.610098 6.060659 4.107608 2.298932 32 O 8.018700 7.310205 5.308832 5.604642 2.412418 33 O 7.310206 8.018700 7.065353 3.189492 3.456060 26 27 28 29 30 26 C 0.000000 27 H 1.069463 0.000000 28 H 2.197470 2.645846 0.000000 29 C 2.304867 3.285499 2.207067 0.000000 30 C 1.481319 2.207067 3.285499 2.238739 0.000000 31 O 2.298933 3.253070 3.253069 1.362067 1.362068 32 O 3.456060 4.403670 2.785257 1.177867 3.351395 33 O 2.412419 2.785257 4.403671 3.351395 1.177867 31 32 33 31 O 0.000000 32 O 2.226214 0.000000 33 O 2.226215 4.397331 0.000000 Stoichiometry C18H12O3 Framework group C1[X(C18H12O3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.659319 2.269722 -0.706248 2 6 0 -1.639722 1.689039 -1.398408 3 6 0 -0.550794 1.118103 -0.700508 4 6 0 -0.550793 1.118130 0.700466 5 6 0 -1.639721 1.689093 1.398345 6 6 0 -2.659319 2.269749 0.706163 7 6 0 0.521040 0.421637 -1.342555 8 6 0 0.521041 0.421688 1.342539 9 6 0 1.802794 0.391868 0.699387 10 6 0 1.802793 0.391841 -0.699403 11 6 0 3.021856 0.246519 -1.395708 12 1 0 3.019095 0.235366 -2.471448 13 6 0 4.194187 0.141548 -0.705412 14 6 0 4.194187 0.141574 0.705404 15 6 0 3.021857 0.246572 1.395696 16 1 0 -3.478961 2.721770 -1.234384 17 1 0 -1.649860 1.665293 -2.472980 18 1 0 -1.649858 1.665387 2.472918 19 1 0 -3.478960 2.721817 1.234283 20 1 0 0.490764 0.336380 2.414999 21 1 0 5.125732 0.055110 -1.234894 22 1 0 5.125733 0.055157 1.234888 23 1 0 3.019097 0.235460 2.471437 24 1 0 0.490763 0.336288 -2.415012 25 6 0 -0.003063 -1.623060 0.696429 26 6 0 -0.003063 -1.623086 -0.696367 27 1 0 0.745356 -2.060232 -1.322884 28 1 0 0.745357 -2.060182 1.322962 29 6 0 -1.421081 -1.691055 1.119402 30 6 0 -1.421082 -1.691098 -1.119337 31 8 0 -2.193980 -1.621303 0.000032 32 8 0 -1.883950 -1.781827 2.198700 33 8 0 -1.883952 -1.781911 -2.198631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5249180 0.2910253 0.2738076 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 339 basis functions, 636 primitive gaussians, 339 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1646.2232264133 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 339 RedAO= T NBF= 339 NBsUse= 339 1.00D-06 NBFU= 339 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=1680936469. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -918.780334300 A.U. after 15 cycles Convg = 0.7300D-08 -V/T = 2.0082 Range of M.O.s used for correlation: 1 339 NBasis= 339 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 339 NOA= 72 NOB= 72 NVA= 267 NVB= 267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1661466944. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=5. 96 vectors produced by pass 0 Test12= 1.92D-10 1.00D-07 XBig12= 2.44D-01 1.36D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.92D-10 1.00D-07 XBig12= 6.38D-02 6.69D-02. 96 vectors produced by pass 2 Test12= 1.92D-10 1.00D-07 XBig12= 5.01D-04 3.26D-03. 96 vectors produced by pass 3 Test12= 1.92D-10 1.00D-07 XBig12= 1.37D-06 1.03D-04. 76 vectors produced by pass 4 Test12= 1.92D-10 1.00D-07 XBig12= 2.07D-09 4.99D-06. 5 vectors produced by pass 5 Test12= 1.92D-10 1.00D-07 XBig12= 2.72D-12 1.54D-07. Inverted reduced A of dimension 465 with in-core refinement. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.20175 -19.14309 -19.14309 -10.31846 -10.31844 Alpha occ. eigenvalues -- -10.22851 -10.22848 -10.21718 -10.21661 -10.21199 Alpha occ. eigenvalues -- -10.21145 -10.20932 -10.20879 -10.20420 -10.20414 Alpha occ. eigenvalues -- -10.20329 -10.20286 -10.19796 -10.19792 -10.19692 Alpha occ. eigenvalues -- -10.19648 -1.14297 -1.07034 -1.03209 -0.90830 Alpha occ. eigenvalues -- -0.86970 -0.83062 -0.80725 -0.80055 -0.76587 Alpha occ. eigenvalues -- -0.75757 -0.72191 -0.68529 -0.66497 -0.62716 Alpha occ. eigenvalues -- -0.62525 -0.62288 -0.61054 -0.57156 -0.55619 Alpha occ. eigenvalues -- -0.53616 -0.52493 -0.50237 -0.48495 -0.47868 Alpha occ. eigenvalues -- -0.47699 -0.46862 -0.46136 -0.45816 -0.43996 Alpha occ. eigenvalues -- -0.43982 -0.43130 -0.42593 -0.42472 -0.42273 Alpha occ. eigenvalues -- -0.40517 -0.40502 -0.39025 -0.38987 -0.37422 Alpha occ. eigenvalues -- -0.36162 -0.34939 -0.34530 -0.33937 -0.31823 Alpha occ. eigenvalues -- -0.31062 -0.29686 -0.27168 -0.26517 -0.25541 Alpha occ. eigenvalues -- -0.25462 -0.22769 Alpha virt. eigenvalues -- -0.06988 -0.06099 -0.01727 -0.00735 0.01253 Alpha virt. eigenvalues -- 0.02597 0.06657 0.08768 0.09687 0.09754 Alpha virt. eigenvalues -- 0.10291 0.11365 0.13814 0.13922 0.14960 Alpha virt. eigenvalues -- 0.15812 0.15961 0.17070 0.17496 0.17556 Alpha virt. eigenvalues -- 0.18518 0.18970 0.20810 0.22527 0.23313 Alpha virt. eigenvalues -- 0.24301 0.25840 0.26188 0.29280 0.29556 Alpha virt. eigenvalues -- 0.30133 0.30977 0.32048 0.32425 0.33167 Alpha virt. eigenvalues -- 0.34302 0.36405 0.38960 0.43307 0.43819 Alpha virt. eigenvalues -- 0.44582 0.45119 0.47157 0.48112 0.49593 Alpha virt. eigenvalues -- 0.49826 0.50292 0.50566 0.52060 0.52726 Alpha virt. eigenvalues -- 0.52793 0.53926 0.54780 0.54840 0.56615 Alpha virt. eigenvalues -- 0.56902 0.56955 0.58626 0.59033 0.59338 Alpha virt. eigenvalues -- 0.59400 0.60334 0.60732 0.61111 0.61980 Alpha virt. eigenvalues -- 0.62045 0.62147 0.62669 0.64103 0.65833 Alpha virt. eigenvalues -- 0.67064 0.67584 0.69850 0.70659 0.73822 Alpha virt. eigenvalues -- 0.74110 0.75592 0.76972 0.77660 0.78254 Alpha virt. eigenvalues -- 0.80032 0.80447 0.81176 0.81319 0.81940 Alpha virt. eigenvalues -- 0.82806 0.83113 0.83348 0.83640 0.84880 Alpha virt. eigenvalues -- 0.85055 0.85286 0.85751 0.88219 0.88991 Alpha virt. eigenvalues -- 0.90730 0.91191 0.92046 0.92179 0.94019 Alpha virt. eigenvalues -- 0.95568 0.97797 0.97836 0.98144 0.99246 Alpha virt. eigenvalues -- 1.00333 1.02526 1.03457 1.03759 1.05861 Alpha virt. eigenvalues -- 1.05879 1.06220 1.07473 1.11259 1.12062 Alpha virt. eigenvalues -- 1.12964 1.13477 1.14888 1.17111 1.17652 Alpha virt. eigenvalues -- 1.18695 1.20179 1.21541 1.22627 1.25201 Alpha virt. eigenvalues -- 1.27792 1.28555 1.30387 1.33739 1.36057 Alpha virt. eigenvalues -- 1.37521 1.37912 1.39852 1.41294 1.42467 Alpha virt. eigenvalues -- 1.43038 1.43780 1.44607 1.44966 1.46653 Alpha virt. eigenvalues -- 1.47818 1.48782 1.48998 1.50054 1.51293 Alpha virt. eigenvalues -- 1.52636 1.53231 1.54086 1.54989 1.60291 Alpha virt. eigenvalues -- 1.65487 1.66440 1.71697 1.73148 1.73562 Alpha virt. eigenvalues -- 1.75534 1.77713 1.78178 1.78709 1.79661 Alpha virt. eigenvalues -- 1.80801 1.81334 1.84060 1.85151 1.86375 Alpha virt. eigenvalues -- 1.86527 1.87561 1.89539 1.90654 1.90909 Alpha virt. eigenvalues -- 1.93385 1.93611 1.93717 1.95282 1.96191 Alpha virt. eigenvalues -- 1.96420 1.98762 1.98782 2.00592 2.02125 Alpha virt. eigenvalues -- 2.05494 2.06313 2.06735 2.08303 2.08510 Alpha virt. eigenvalues -- 2.10812 2.12742 2.14546 2.16160 2.18382 Alpha virt. eigenvalues -- 2.19637 2.19716 2.20685 2.23660 2.24057 Alpha virt. eigenvalues -- 2.25157 2.26373 2.28054 2.29351 2.30003 Alpha virt. eigenvalues -- 2.32356 2.33161 2.33870 2.35090 2.35293 Alpha virt. eigenvalues -- 2.38382 2.40387 2.42684 2.43920 2.46798 Alpha virt. eigenvalues -- 2.51242 2.54056 2.58152 2.59991 2.61487 Alpha virt. eigenvalues -- 2.63577 2.64023 2.64627 2.65701 2.67869 Alpha virt. eigenvalues -- 2.69111 2.70384 2.73496 2.74298 2.75704 Alpha virt. eigenvalues -- 2.75765 2.79125 2.80250 2.80810 2.82674 Alpha virt. eigenvalues -- 2.83770 2.86283 2.86623 2.88059 2.90081 Alpha virt. eigenvalues -- 2.94348 2.96050 3.02478 3.04787 3.10526 Alpha virt. eigenvalues -- 3.12907 3.22296 3.24936 3.28246 3.44933 Alpha virt. eigenvalues -- 3.47965 4.05592 4.08532 4.08753 4.10401 Alpha virt. eigenvalues -- 4.13441 4.17578 4.19769 4.21326 4.30104 Alpha virt. eigenvalues -- 4.35921 4.38188 4.40485 4.43394 4.46925 Alpha virt. eigenvalues -- 4.47696 4.54631 4.61734 4.72385 4.84154 Alpha virt. eigenvalues -- 4.84863 5.04978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.871700 0.534651 -0.008274 -0.042353 -0.022064 0.505376 2 C 0.534651 5.021366 0.467762 -0.032117 -0.063771 -0.022064 3 C -0.008274 0.467762 4.793410 0.497774 -0.032117 -0.042353 4 C -0.042353 -0.032117 0.497774 4.793410 0.467762 -0.008274 5 C -0.022064 -0.063771 -0.032117 0.467762 5.021366 0.534651 6 C 0.505376 -0.022064 -0.042353 -0.008274 0.534651 4.871700 7 C 0.008178 -0.077545 0.368736 -0.048212 0.012288 -0.000383 8 C -0.000383 0.012288 -0.048212 0.368736 -0.077545 0.008178 9 C -0.000025 0.000847 -0.030207 -0.008439 0.003347 -0.000193 10 C -0.000193 0.003347 -0.008439 -0.030207 0.000847 -0.000025 11 C 0.000003 -0.000249 0.003972 0.000602 0.000013 0.000000 12 H 0.000000 -0.000005 0.000163 0.000007 0.000000 0.000000 13 C 0.000000 0.000003 -0.000226 -0.000011 0.000000 0.000000 14 C 0.000000 0.000000 -0.000011 -0.000226 0.000003 0.000000 15 C 0.000000 0.000013 0.000602 0.003972 -0.000249 0.000003 16 H 0.359703 -0.038380 0.003402 0.001090 0.004568 -0.041790 17 H -0.044830 0.357906 -0.040857 0.005416 0.000529 0.004773 18 H 0.004773 0.000529 0.005416 -0.040857 0.357905 -0.044830 19 H -0.041790 0.004568 0.001090 0.003402 -0.038380 0.359703 20 H 0.000003 -0.000161 0.006023 -0.041989 -0.006365 0.000134 21 H 0.000000 0.000000 0.000003 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000003 0.000000 0.000000 23 H 0.000000 0.000000 0.000007 0.000163 -0.000005 0.000000 24 H 0.000134 -0.006365 -0.041989 0.006023 -0.000161 0.000003 25 C 0.000101 0.000118 -0.023357 -0.001165 -0.003500 -0.000090 26 C -0.000090 -0.003500 -0.001165 -0.023357 0.000118 0.000101 27 H 0.000003 -0.000082 0.000697 0.000752 0.000005 -0.000001 28 H -0.000001 0.000005 0.000752 0.000697 -0.000082 0.000003 29 C 0.000110 -0.000110 -0.001593 -0.006462 0.005349 -0.000193 30 C -0.000193 0.005349 -0.006462 -0.001593 -0.000110 0.000110 31 O 0.000002 -0.000708 0.003400 0.003400 -0.000708 0.000002 32 O 0.000003 0.000006 0.000039 -0.003704 0.001554 -0.000078 33 O -0.000078 0.001554 -0.003704 0.000039 0.000006 0.000003 7 8 9 10 11 12 1 C 0.008178 -0.000383 -0.000025 -0.000193 0.000003 0.000000 2 C -0.077545 0.012288 0.000847 0.003347 -0.000249 -0.000005 3 C 0.368736 -0.048212 -0.030207 -0.008439 0.003972 0.000163 4 C -0.048212 0.368736 -0.008439 -0.030207 0.000602 0.000007 5 C 0.012288 -0.077545 0.003347 0.000847 0.000013 0.000000 6 C -0.000383 0.008178 -0.000193 -0.000025 0.000000 0.000000 7 C 5.444262 -0.064140 -0.042541 0.364770 -0.079940 -0.008860 8 C -0.064140 5.444261 0.364770 -0.042541 0.012743 -0.000196 9 C -0.042541 0.364770 4.757210 0.509188 -0.033384 0.005359 10 C 0.364770 -0.042541 0.509188 4.757210 0.473160 -0.042081 11 C -0.079940 0.012743 -0.033384 0.473160 5.046801 0.356888 12 H -0.008860 -0.000196 0.005359 -0.042081 0.356888 0.593351 13 C 0.008184 -0.000393 -0.041423 -0.008811 0.530564 -0.045995 14 C -0.000393 0.008184 -0.008811 -0.041423 -0.022883 0.004801 15 C 0.012743 -0.079940 0.473160 -0.033384 -0.066197 0.000569 16 H -0.000206 0.000009 0.000000 0.000002 0.000000 0.000000 17 H -0.009365 -0.000194 0.000004 0.000159 -0.000003 0.000002 18 H -0.000194 -0.009365 0.000159 0.000004 0.000000 0.000000 19 H 0.000009 -0.000206 0.000002 0.000000 0.000000 0.000000 20 H 0.000143 0.357319 -0.042496 0.005891 -0.000150 0.000003 21 H -0.000204 0.000010 0.001101 0.003238 -0.038526 -0.005826 22 H 0.000010 -0.000204 0.003238 0.001101 0.004550 -0.000196 23 H -0.000196 -0.008860 -0.042081 0.005359 0.000569 0.000021 24 H 0.357319 0.000143 0.005891 -0.042496 -0.006743 0.005469 25 C -0.018904 0.099712 -0.014086 -0.023167 -0.000119 -0.000009 26 C 0.099712 -0.018904 -0.023167 -0.014086 -0.003410 0.000038 27 H -0.011661 0.000894 -0.001224 -0.004222 0.003469 0.000113 28 H 0.000894 -0.011661 -0.004222 -0.001224 -0.000253 0.000001 29 C 0.000271 -0.005326 0.000905 0.000859 0.000010 0.000000 30 C -0.005326 0.000271 0.000859 0.000905 -0.000030 0.000002 31 O -0.002025 -0.002025 -0.000018 -0.000018 0.000000 0.000000 32 O 0.000017 -0.000113 0.000163 0.000001 0.000000 0.000000 33 O -0.000113 0.000017 0.000001 0.000163 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.359703 -0.044830 0.004773 2 C 0.000003 0.000000 0.000013 -0.038380 0.357906 0.000529 3 C -0.000226 -0.000011 0.000602 0.003402 -0.040857 0.005416 4 C -0.000011 -0.000226 0.003972 0.001090 0.005416 -0.040857 5 C 0.000000 0.000003 -0.000249 0.004568 0.000529 0.357905 6 C 0.000000 0.000000 0.000003 -0.041790 0.004773 -0.044830 7 C 0.008184 -0.000393 0.012743 -0.000206 -0.009365 -0.000194 8 C -0.000393 0.008184 -0.079940 0.000009 -0.000194 -0.009365 9 C -0.041423 -0.008811 0.473160 0.000000 0.000004 0.000159 10 C -0.008811 -0.041423 -0.033384 0.000002 0.000159 0.000004 11 C 0.530564 -0.022883 -0.066197 0.000000 -0.000003 0.000000 12 H -0.045995 0.004801 0.000569 0.000000 0.000002 0.000000 13 C 4.880975 0.508285 -0.022883 0.000000 0.000000 0.000000 14 C 0.508285 4.880975 0.530565 0.000000 0.000000 0.000000 15 C -0.022883 0.530565 5.046801 0.000000 0.000000 -0.000003 16 H 0.000000 0.000000 0.000000 0.583796 -0.005811 -0.000191 17 H 0.000000 0.000000 0.000000 -0.005811 0.584367 0.000020 18 H 0.000000 0.000000 -0.000003 -0.000191 0.000020 0.584367 19 H 0.000000 0.000000 0.000000 -0.005311 -0.000191 -0.005811 20 H 0.000000 0.000166 -0.006743 0.000000 0.000003 0.005506 21 H 0.359517 -0.041768 0.004550 0.000000 0.000000 0.000000 22 H -0.041768 0.359516 -0.038526 0.000000 0.000000 0.000000 23 H 0.004801 -0.045995 0.356888 0.000000 0.000000 0.000002 24 H 0.000166 0.000000 -0.000150 -0.000008 0.005506 0.000003 25 C 0.000131 -0.000178 -0.003410 0.000001 -0.000005 0.000097 26 C -0.000178 0.000131 -0.000119 0.000000 0.000097 -0.000005 27 H 0.000099 -0.000011 -0.000253 0.000000 0.000004 0.000000 28 H -0.000011 0.000099 0.003469 0.000000 0.000000 0.000004 29 C -0.000001 0.000002 -0.000030 0.000000 -0.000003 -0.000023 30 C 0.000002 -0.000001 0.000010 0.000002 -0.000023 -0.000003 31 O 0.000000 0.000000 0.000000 -0.000002 0.000005 0.000005 32 O 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000317 33 O 0.000000 0.000000 0.000000 -0.000003 0.000317 0.000000 19 20 21 22 23 24 1 C -0.041790 0.000003 0.000000 0.000000 0.000000 0.000134 2 C 0.004568 -0.000161 0.000000 0.000000 0.000000 -0.006365 3 C 0.001090 0.006023 0.000003 0.000000 0.000007 -0.041989 4 C 0.003402 -0.041989 0.000000 0.000003 0.000163 0.006023 5 C -0.038380 -0.006365 0.000000 0.000000 -0.000005 -0.000161 6 C 0.359703 0.000134 0.000000 0.000000 0.000000 0.000003 7 C 0.000009 0.000143 -0.000204 0.000010 -0.000196 0.357319 8 C -0.000206 0.357319 0.000010 -0.000204 -0.008860 0.000143 9 C 0.000002 -0.042496 0.001101 0.003238 -0.042081 0.005891 10 C 0.000000 0.005891 0.003238 0.001101 0.005359 -0.042496 11 C 0.000000 -0.000150 -0.038526 0.004550 0.000569 -0.006743 12 H 0.000000 0.000003 -0.005826 -0.000196 0.000021 0.005469 13 C 0.000000 0.000000 0.359517 -0.041768 0.004801 0.000166 14 C 0.000000 0.000166 -0.041768 0.359516 -0.045995 0.000000 15 C 0.000000 -0.006743 0.004550 -0.038526 0.356888 -0.000150 16 H -0.005311 0.000000 0.000000 0.000000 0.000000 -0.000008 17 H -0.000191 0.000003 0.000000 0.000000 0.000000 0.005506 18 H -0.005811 0.005506 0.000000 0.000000 0.000002 0.000003 19 H 0.583796 -0.000008 0.000000 0.000000 0.000000 0.000000 20 H -0.000008 0.572546 0.000000 -0.000008 0.005469 0.000011 21 H 0.000000 0.000000 0.586312 -0.005269 -0.000196 -0.000008 22 H 0.000000 -0.000008 -0.005269 0.586312 -0.005826 0.000000 23 H 0.000000 0.005469 -0.000196 -0.005826 0.593351 0.000003 24 H 0.000000 0.000011 -0.000008 0.000000 0.000003 0.572546 25 C 0.000000 -0.011535 0.000001 -0.000001 0.000038 0.001623 26 C 0.000001 0.001623 -0.000001 0.000001 -0.000009 -0.011535 27 H 0.000000 -0.000039 0.000002 0.000000 0.000001 -0.000426 28 H 0.000000 -0.000426 0.000000 0.000002 0.000113 -0.000039 29 C 0.000002 -0.000268 0.000000 0.000000 0.000002 -0.000020 30 C 0.000000 -0.000020 0.000000 0.000000 0.000000 -0.000268 31 O -0.000002 0.000046 0.000000 0.000000 0.000000 0.000046 32 O -0.000003 0.001921 0.000000 0.000000 0.000000 0.000000 33 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.001921 25 26 27 28 29 30 1 C 0.000101 -0.000090 0.000003 -0.000001 0.000110 -0.000193 2 C 0.000118 -0.003500 -0.000082 0.000005 -0.000110 0.005349 3 C -0.023357 -0.001165 0.000697 0.000752 -0.001593 -0.006462 4 C -0.001165 -0.023357 0.000752 0.000697 -0.006462 -0.001593 5 C -0.003500 0.000118 0.000005 -0.000082 0.005349 -0.000110 6 C -0.000090 0.000101 -0.000001 0.000003 -0.000193 0.000110 7 C -0.018904 0.099712 -0.011661 0.000894 0.000271 -0.005326 8 C 0.099712 -0.018904 0.000894 -0.011661 -0.005326 0.000271 9 C -0.014086 -0.023167 -0.001224 -0.004222 0.000905 0.000859 10 C -0.023167 -0.014086 -0.004222 -0.001224 0.000859 0.000905 11 C -0.000119 -0.003410 0.003469 -0.000253 0.000010 -0.000030 12 H -0.000009 0.000038 0.000113 0.000001 0.000000 0.000002 13 C 0.000131 -0.000178 0.000099 -0.000011 -0.000001 0.000002 14 C -0.000178 0.000131 -0.000011 0.000099 0.000002 -0.000001 15 C -0.003410 -0.000119 -0.000253 0.003469 -0.000030 0.000010 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000002 17 H -0.000005 0.000097 0.000004 0.000000 -0.000003 -0.000023 18 H 0.000097 -0.000005 0.000000 0.000004 -0.000023 -0.000003 19 H 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 20 H -0.011535 0.001623 -0.000039 -0.000426 -0.000268 -0.000020 21 H 0.000001 -0.000001 0.000002 0.000000 0.000000 0.000000 22 H -0.000001 0.000001 0.000000 0.000002 0.000000 0.000000 23 H 0.000038 -0.000009 0.000001 0.000113 0.000002 0.000000 24 H 0.001623 -0.011535 -0.000426 -0.000039 -0.000020 -0.000268 25 C 5.449718 0.347462 -0.030068 0.360771 0.324489 -0.033469 26 C 0.347462 5.449718 0.360771 -0.030069 -0.033469 0.324489 27 H -0.030068 0.360771 0.526623 -0.003551 0.004031 -0.028302 28 H 0.360771 -0.030069 -0.003551 0.526623 -0.028302 0.004031 29 C 0.324489 -0.033469 0.004031 -0.028302 4.284387 -0.025674 30 C -0.033469 0.324489 -0.028302 0.004031 -0.025674 4.284387 31 O -0.105573 -0.105573 0.002710 0.002710 0.227128 0.227128 32 O -0.079279 0.003906 -0.000038 0.000274 0.628217 -0.000049 33 O 0.003906 -0.079279 0.000274 -0.000038 -0.000049 0.628217 31 32 33 1 C 0.000002 0.000003 -0.000078 2 C -0.000708 0.000006 0.001554 3 C 0.003400 0.000039 -0.003704 4 C 0.003400 -0.003704 0.000039 5 C -0.000708 0.001554 0.000006 6 C 0.000002 -0.000078 0.000003 7 C -0.002025 0.000017 -0.000113 8 C -0.002025 -0.000113 0.000017 9 C -0.000018 0.000163 0.000001 10 C -0.000018 0.000001 0.000163 11 C 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 -0.000001 0.000000 16 H -0.000002 0.000000 -0.000003 17 H 0.000005 0.000000 0.000317 18 H 0.000005 0.000317 0.000000 19 H -0.000002 -0.000003 0.000000 20 H 0.000046 0.001921 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000046 0.000000 0.001921 25 C -0.105573 -0.079279 0.003906 26 C -0.105573 0.003906 -0.079279 27 H 0.002710 -0.000038 0.000274 28 H 0.002710 0.000274 -0.000038 29 C 0.227128 0.628217 -0.000049 30 C 0.227128 -0.000049 0.628217 31 O 8.330714 -0.070209 -0.070209 32 O -0.070209 7.962393 -0.000035 33 O -0.070209 -0.000035 7.962392 Mulliken atomic charges: 1 1 C -0.124465 2 C -0.165249 3 C 0.135718 4 C 0.135718 5 C -0.165250 6 C -0.124465 7 C -0.307326 8 C -0.307326 9 C 0.166112 10 C 0.166112 11 C -0.181452 12 H 0.136381 13 C -0.131024 14 C -0.131024 15 C -0.181452 16 H 0.139128 17 H 0.142174 18 H 0.142174 19 H 0.139128 20 H 0.153402 21 H 0.137066 22 H 0.137066 23 H 0.136381 24 H 0.153402 25 C -0.240251 26 C -0.240251 27 H 0.179433 28 H 0.179433 29 C 0.625763 30 C 0.625762 31 O -0.440221 32 O -0.445299 33 O -0.445299 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014664 2 C -0.023075 3 C 0.135718 4 C 0.135718 5 C -0.023076 6 C 0.014664 7 C -0.153924 8 C -0.153924 9 C 0.166112 10 C 0.166112 11 C -0.045071 13 C 0.006042 14 C 0.006042 15 C -0.045071 25 C -0.060818 26 C -0.060818 29 C 0.625763 30 C 0.625762 31 O -0.440221 32 O -0.445299 33 O -0.445299 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.390292 2 C -0.548881 3 C -0.355787 4 C -0.355787 5 C -0.548880 6 C -0.390292 7 C -0.618477 8 C -0.618477 9 C -0.395329 10 C -0.395330 11 C -0.542738 12 H 0.540184 13 C -0.366398 14 C -0.366401 15 C -0.542738 16 H 0.819442 17 H 0.540824 18 H 0.540823 19 H 0.819442 20 H 0.508857 21 H 0.909138 22 H 0.909139 23 H 0.540184 24 H 0.508857 25 C -0.620504 26 C -0.620505 27 H 0.526905 28 H 0.526905 29 C -0.491876 30 C -0.491876 31 O -0.068334 32 O 0.519101 33 O 0.519102 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.429150 2 C -0.008057 3 C -0.355787 4 C -0.355787 5 C -0.008057 6 C 0.429150 7 C -0.109620 8 C -0.109620 9 C -0.395329 10 C -0.395330 11 C -0.002554 12 H 0.000000 13 C 0.542740 14 C 0.542738 15 C -0.002554 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C -0.093599 26 C -0.093599 27 H 0.000000 28 H 0.000000 29 C -0.491876 30 C -0.491876 31 O -0.068334 32 O 0.519101 33 O 0.519102 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4633.8860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.6249 Y= 2.3363 Z= -0.0001 Tot= 5.1815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6820 YY= -120.1109 ZZ= -117.3605 XY= -13.6242 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7025 YY= -2.7264 ZZ= 0.0240 XY= -13.6242 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 32.6614 YYY= -28.7876 ZZZ= -0.0014 XYY= -14.7750 XXY= 27.0008 XXZ= -0.0005 XZZ= 26.0802 YZZ= 23.8787 YYZ= 0.0014 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3228.0038 YYYY= -1463.8295 ZZZZ= -1194.1005 XXXY= -88.5696 XXXZ= 0.0020 YYYX= -9.1759 YYYZ= 0.0010 ZZZX= 0.0037 ZZZY= 0.0042 XXYY= -838.4635 XXZZ= -771.7904 YYZZ= -470.7575 XXYZ= 0.0013 YYXZ= -0.0019 ZZXY= -57.6745 N-N= 1.646223226413D+03 E-N=-5.429463630106D+03 KE= 9.112789061410D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 407.091 -34.718 233.588 0.001 0.003 385.040 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 0.006794388 -0.003970932 0.008989857 2 6 -0.009632016 0.005364604 -0.001660176 3 6 0.001580113 -0.000719008 -0.011916401 4 6 0.001580667 -0.000719591 0.011916545 5 6 -0.009632077 0.005364711 0.001660056 6 6 0.006793716 -0.003970342 -0.008989670 7 6 -0.000750633 0.000444248 0.003027460 8 6 -0.000750961 0.000444094 -0.003027813 9 6 -0.000853928 -0.000083562 0.012578306 10 6 -0.000854816 -0.000083243 -0.012578442 11 6 0.009935041 -0.001091730 -0.001843568 12 1 0.000584309 0.000026774 -0.008252511 13 6 -0.007362721 0.000550765 0.008057899 14 6 -0.007363678 0.000550857 -0.008058429 15 6 0.009935205 -0.001091786 0.001844690 16 1 0.006423179 -0.003566137 -0.003975334 17 1 -0.000475019 0.000392078 -0.008347308 18 1 -0.000474953 0.000391651 0.008347248 19 1 0.006423358 -0.003566366 0.003975147 20 1 0.000312426 0.000970825 0.008368315 21 1 -0.007250479 0.000681205 -0.003984330 22 1 -0.007250320 0.000681108 0.003984409 23 1 0.000584336 0.000026470 0.008252122 24 1 0.000312500 0.000971113 -0.008368097 25 6 0.001668967 -0.002068824 0.004745442 26 6 0.001669647 -0.002068516 -0.004745689 27 1 -0.006537223 0.002937272 -0.005203836 28 1 -0.006537026 0.002937000 0.005203888 29 6 -0.028845993 -0.001739653 -0.019549995 30 6 -0.028846240 -0.001740581 0.019550494 31 8 0.030276385 -0.003062137 -0.000000486 32 8 0.019271894 0.003402960 0.044460527 33 8 0.019271951 0.003404673 -0.044460318 ------------------------------------------------------------------- Cartesian Forces: Max 0.044460527 RMS 0.010347559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048576315 RMS 0.005114218 Search for a saddle point. Step number 1 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01247 0.00111 0.00245 0.00548 0.00648 Eigenvalues --- 0.00650 0.00675 0.00722 0.00865 0.01011 Eigenvalues --- 0.01157 0.01276 0.01364 0.01375 0.01439 Eigenvalues --- 0.01528 0.01543 0.01591 0.01631 0.01726 Eigenvalues --- 0.01753 0.01828 0.01879 0.01919 0.02026 Eigenvalues --- 0.02128 0.02314 0.02391 0.02470 0.02527 Eigenvalues --- 0.02625 0.02648 0.02696 0.02917 0.03072 Eigenvalues --- 0.03484 0.05241 0.05343 0.06346 0.07017 Eigenvalues --- 0.09651 0.10126 0.10579 0.10779 0.11057 Eigenvalues --- 0.12009 0.12287 0.12351 0.12601 0.12774 Eigenvalues --- 0.12781 0.13110 0.13596 0.14171 0.16768 Eigenvalues --- 0.18345 0.19601 0.19616 0.20609 0.23853 Eigenvalues --- 0.25375 0.25581 0.26060 0.26243 0.26287 Eigenvalues --- 0.28075 0.28526 0.29478 0.31692 0.32029 Eigenvalues --- 0.33449 0.34249 0.35022 0.35913 0.37940 Eigenvalues --- 0.38132 0.38325 0.38417 0.38488 0.38658 Eigenvalues --- 0.38696 0.38780 0.39342 0.40584 0.40710 Eigenvalues --- 0.40839 0.47933 0.51952 0.52441 0.54595 Eigenvalues --- 0.54918 1.07331 1.08209 Eigenvectors required to have negative eigenvalues: R21 R17 R37 R38 R22 1 -0.34501 -0.34501 -0.25143 -0.25143 -0.17999 R18 R11 R8 R25 R28 1 -0.17999 -0.15097 -0.15097 -0.14077 -0.14077 RFO step: Lambda0=2.559177922D-05 Lambda=-1.35346955D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01279607 RMS(Int)= 0.00005739 Iteration 2 RMS(Cart)= 0.00003869 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57437 0.01752 0.00000 0.03426 0.03426 2.60863 R2 2.66907 0.00367 0.00000 -0.00113 -0.00112 2.66795 R3 2.03098 0.00835 0.00000 0.02026 0.02026 2.05125 R4 2.67167 0.00377 0.00000 -0.00099 -0.00099 2.67068 R5 2.03123 0.00835 0.00000 0.02039 0.02039 2.05162 R6 2.64746 0.01612 0.00000 0.03621 0.03619 2.68365 R7 2.70311 0.00435 0.00000 0.01232 0.01233 2.71544 R8 5.28250 0.00057 0.00000 0.01526 0.01526 5.29776 R9 2.67167 0.00377 0.00000 -0.00099 -0.00099 2.67068 R10 2.70311 0.00435 0.00000 0.01232 0.01233 2.71544 R11 5.28250 0.00058 0.00000 0.01526 0.01526 5.29776 R12 2.57437 0.01752 0.00000 0.03426 0.03426 2.60863 R13 2.03123 0.00835 0.00000 0.02039 0.02039 2.05162 R14 2.03098 0.00835 0.00000 0.02027 0.02027 2.05125 R15 2.71057 0.00311 0.00000 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D168 2.34945 0.00054 0.00000 -0.00266 -0.00265 2.34680 D169 1.86560 0.00002 0.00000 -0.00288 -0.00287 1.86273 D170 -2.56504 -0.00055 0.00000 -0.01125 -0.01122 -2.57626 D171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D172 1.44689 -0.00105 0.00000 -0.00423 -0.00422 1.44267 D173 -1.68819 -0.00089 0.00000 0.00229 0.00231 -1.68589 D174 1.86453 0.00017 0.00000 -0.00205 -0.00206 1.86247 D175 -1.27055 0.00033 0.00000 0.00446 0.00447 -1.26609 D176 1.76438 0.00109 0.00000 0.00318 0.00312 1.76750 D177 -1.37071 0.00124 0.00000 0.00970 0.00965 -1.36106 D178 2.24211 0.00082 0.00000 -0.00011 -0.00011 2.24200 D179 -0.89297 0.00098 0.00000 0.00641 0.00641 -0.88656 D180 -0.08239 -0.00040 0.00000 -0.00279 -0.00278 -0.08517 D181 3.06570 -0.00025 0.00000 0.00372 0.00375 3.06945 D182 -2.69481 -0.00099 0.00000 -0.01074 -0.01075 -2.70556 D183 0.45329 -0.00083 0.00000 -0.00422 -0.00422 0.44907 D184 -1.44689 0.00105 0.00000 0.00423 0.00422 -1.44267 D185 1.68819 0.00089 0.00000 -0.00229 -0.00231 1.68589 D186 -1.86453 -0.00017 0.00000 0.00205 0.00206 -1.86247 D187 1.27055 -0.00033 0.00000 -0.00446 -0.00447 1.26609 D188 -1.76438 -0.00109 0.00000 -0.00318 -0.00312 -1.76750 D189 1.37071 -0.00124 0.00000 -0.00970 -0.00965 1.36106 D190 -2.24211 -0.00082 0.00000 0.00011 0.00011 -2.24200 D191 0.89297 -0.00098 0.00000 -0.00641 -0.00641 0.88656 D192 0.08240 0.00040 0.00000 0.00279 0.00278 0.08517 D193 -3.06570 0.00025 0.00000 -0.00372 -0.00375 -3.06945 D194 2.69481 0.00099 0.00000 0.01074 0.01075 2.70556 D195 -0.45329 0.00083 0.00000 0.00422 0.00422 -0.44907 D196 0.13888 0.00013 0.00000 0.00242 0.00238 0.14126 D197 -3.00861 -0.00001 0.00000 -0.00343 -0.00342 -3.01204 D198 -0.13888 -0.00013 0.00000 -0.00242 -0.00238 -0.14126 D199 3.00861 0.00001 0.00000 0.00343 0.00342 3.01204 Item Value Threshold Converged? Maximum Force 0.048576 0.000015 NO RMS Force 0.005114 0.000010 NO Maximum Displacement 0.072164 0.000060 NO RMS Displacement 0.012786 0.000040 NO Predicted change in Energy=-6.950765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.677954 -2.278786 -0.705950 2 6 0 1.644912 -1.689274 -1.406575 3 6 0 0.556062 -1.117768 -0.710083 4 6 0 0.556061 -1.117796 0.710041 5 6 0 1.644911 -1.689328 1.406512 6 6 0 2.677954 -2.278813 0.705866 7 6 0 -0.522544 -0.419000 -1.352851 8 6 0 -0.522546 -0.419052 1.352835 9 6 0 -1.810137 -0.388953 0.709373 10 6 0 -1.810136 -0.388925 -0.709389 11 6 0 -3.030972 -0.246048 -1.404180 12 1 0 -3.027524 -0.235210 -2.490671 13 6 0 -4.219011 -0.142945 -0.705586 14 6 0 -4.219012 -0.142972 0.705578 15 6 0 -3.030973 -0.246101 1.404169 16 1 0 3.503766 -2.735977 -1.241922 17 1 0 1.653959 -1.665660 -2.491953 18 1 0 1.653957 -1.665756 2.491891 19 1 0 3.503764 -2.736025 1.241821 20 1 0 -0.489942 -0.327962 2.435795 21 1 0 -5.158684 -0.058421 -1.242731 22 1 0 -5.158685 -0.058469 1.242725 23 1 0 -3.027526 -0.235305 2.490660 24 1 0 -0.489941 -0.327869 -2.435807 25 6 0 0.007183 1.631393 0.703577 26 6 0 0.007183 1.631419 -0.703515 27 1 0 -0.753783 2.069024 -1.333435 28 1 0 -0.753783 2.068973 1.333513 29 6 0 1.424079 1.692999 1.136809 30 6 0 1.424079 1.693042 -1.136745 31 8 0 2.225166 1.615052 0.000031 32 8 0 1.895017 1.779535 2.236887 33 8 0 1.895017 1.779619 -2.236818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380426 0.000000 3 C 2.418761 1.413264 0.000000 4 C 2.802742 2.447907 1.420124 0.000000 5 C 2.424281 2.813087 2.447907 1.413264 0.000000 6 C 1.411816 2.424281 2.802742 2.418761 1.380426 7 C 3.757722 2.512837 1.436948 2.430479 3.731713 8 C 4.235612 3.731713 2.430479 1.436948 2.512837 9 C 5.071250 4.255048 2.853932 2.475905 3.756905 10 C 4.869758 3.756905 2.475905 2.853932 4.255048 11 C 6.100114 4.893546 3.756125 4.254019 5.643308 12 H 6.317746 5.012108 4.097743 4.885243 6.255729 13 C 7.220107 6.104762 4.873564 5.075003 6.421670 14 C 7.356783 6.421670 5.075003 4.873564 6.104762 15 C 6.416873 5.643308 4.254020 3.756125 4.893547 16 H 1.085474 2.139634 3.404469 3.888140 3.400738 17 H 2.148091 1.085672 2.163475 3.429038 3.898548 18 H 3.413293 3.898548 3.429038 2.163475 1.085672 19 H 2.164449 3.400738 3.888140 3.404469 2.139634 20 H 4.869481 4.601584 3.408000 2.167068 2.733192 21 H 8.162784 6.998245 5.836458 6.131387 7.481126 22 H 8.374966 7.481126 6.131387 5.836458 6.998245 23 H 6.851762 6.255729 4.885243 4.097743 5.012108 24 H 4.102931 2.733192 2.167069 3.408000 4.601585 25 C 4.940576 4.261658 3.139680 2.803453 3.768747 26 C 4.735265 3.768747 2.803452 3.139681 4.261658 27 H 5.574406 4.459135 3.501415 4.005909 5.233187 28 H 5.902477 5.233186 4.005908 3.501415 4.459135 29 C 4.554453 4.237610 3.473453 2.972567 3.400242 30 C 4.187267 3.400241 2.972566 3.473454 4.237611 31 O 3.983139 3.637829 3.280012 3.280013 3.637830 32 O 5.073780 5.036864 4.344168 3.538161 3.575623 33 O 4.407630 3.575622 3.538160 4.344169 5.036865 6 7 8 9 10 6 C 0.000000 7 C 4.235612 0.000000 8 C 3.757722 2.705686 0.000000 9 C 4.869758 2.431371 1.439736 0.000000 10 C 5.071250 1.439736 2.431371 1.418762 0.000000 11 C 6.416873 2.514906 3.731389 2.444988 1.411945 12 H 6.851762 2.757415 4.591432 3.427237 2.163013 13 C 7.356783 3.762848 4.239952 2.804515 2.421404 14 C 7.220108 4.239952 3.762848 2.421404 2.804515 15 C 6.100114 3.731389 2.514906 1.411945 2.444988 16 H 2.164449 4.646704 5.320910 6.128102 5.833506 17 H 3.413293 2.754793 4.590599 4.886556 4.099700 18 H 2.148091 4.590599 2.754793 4.099700 4.886556 19 H 1.085474 5.320910 4.646704 5.833506 6.128102 20 H 4.102931 3.789879 1.087273 2.174204 3.411570 21 H 8.374966 4.651444 5.325485 3.890081 3.406825 22 H 8.162784 5.325485 4.651444 3.406825 3.890081 23 H 6.317747 4.591433 2.757415 2.163014 3.427237 24 H 4.869481 1.087273 3.789879 3.411570 2.174204 25 C 4.735265 2.951884 2.215055 2.717440 3.062811 26 C 4.940576 2.215054 2.951884 3.062811 2.717439 27 H 5.902478 2.498821 3.668792 3.366095 2.747149 28 H 5.574406 3.668791 2.498822 2.747150 3.366095 29 C 4.187267 3.801090 2.880412 3.870062 4.266498 30 C 4.554454 2.880411 3.801091 4.266498 3.870061 31 O 3.983139 3.676625 3.676626 4.561017 4.561016 32 O 4.407630 4.854314 3.385253 4.556731 5.206814 33 O 5.073781 3.385252 4.854315 5.206814 4.556730 11 12 13 14 15 11 C 0.000000 12 H 1.086550 0.000000 13 C 1.382064 2.148181 0.000000 14 C 2.423457 3.412353 1.411164 0.000000 15 C 2.808349 3.894856 2.423457 1.382064 0.000000 16 H 6.994917 7.104292 8.164114 8.376021 7.476903 17 H 5.014691 4.895148 6.324678 6.858175 6.256476 18 H 6.256477 6.984888 6.858175 6.324678 5.014691 19 H 7.476903 7.927377 8.376021 8.164114 6.994917 20 H 4.605317 5.542381 4.879391 4.115073 2.743682 21 H 2.142062 2.475974 1.085658 2.164727 3.401243 22 H 3.401243 4.302479 2.164726 1.085658 2.142061 23 H 3.894856 4.981331 3.412353 2.148181 1.086550 24 H 2.743682 2.539868 4.115073 4.879391 4.605317 25 C 4.147024 4.785068 4.795282 4.583568 3.639533 26 C 3.639532 3.985935 4.583567 4.795282 4.147024 27 H 3.248099 3.437817 4.158703 4.588933 4.247337 28 H 4.247337 5.010343 4.588934 4.158703 3.248100 29 C 5.483065 6.057505 6.213661 5.949892 4.866115 30 C 4.866114 5.036670 5.949892 6.213660 5.483065 31 O 5.749999 6.100641 6.716835 6.716835 5.749999 32 O 6.451799 7.116207 7.052334 6.589558 5.390918 33 O 5.390916 5.324978 6.589558 7.052333 6.451799 16 17 18 19 20 16 H 0.000000 17 H 2.475871 0.000000 18 H 4.302154 4.983844 0.000000 19 H 2.483743 4.302154 2.475871 0.000000 20 H 5.939178 5.537910 2.527675 4.813942 0.000000 21 H 9.066826 7.110265 7.933663 9.401094 5.949903 22 H 9.401094 7.933662 7.110265 9.066826 4.826302 23 H 7.927377 6.984888 4.895149 7.104292 2.539868 24 H 4.813942 2.527675 5.537910 5.939178 4.871602 25 C 5.923257 4.877894 4.096477 5.620509 2.662101 26 C 5.620509 4.096476 4.877894 5.923258 3.733842 27 H 6.420523 4.592085 5.863353 6.917162 4.474623 28 H 6.917162 5.863352 4.592086 6.420523 2.651403 29 C 5.440523 4.949884 3.629095 4.894116 3.071665 30 C 4.894116 3.629093 4.949886 5.440524 4.528905 31 O 4.701990 4.159247 4.159248 4.701991 4.132803 32 O 5.922840 5.855715 3.463115 4.895764 3.188909 33 O 4.895764 3.463113 5.855717 5.922840 5.653605 21 22 23 24 25 21 H 0.000000 22 H 2.485457 0.000000 23 H 4.302479 2.475974 0.000000 24 H 4.826302 5.949903 5.542381 0.000000 25 C 5.773194 5.461914 3.985936 3.733842 0.000000 26 C 5.461913 5.773193 4.785068 2.662100 1.407093 27 H 4.892587 5.528652 5.010343 2.651402 2.218109 28 H 5.528652 4.892587 3.437818 4.474622 1.080447 29 C 7.215431 6.812608 5.036671 4.528904 1.482929 30 C 6.812608 7.215431 6.057506 3.071664 2.323398 31 O 7.672432 7.672432 6.100642 4.132802 2.326950 32 O 8.077160 7.356719 5.324980 5.653604 2.436575 33 O 7.356718 8.077159 7.116207 3.188907 3.497401 26 27 28 29 30 26 C 0.000000 27 H 1.080447 0.000000 28 H 2.218109 2.666948 0.000000 29 C 2.323399 3.314601 2.218813 0.000000 30 C 1.482929 2.218813 3.314601 2.273554 0.000000 31 O 2.326950 3.295202 3.295202 1.392868 1.392868 32 O 3.497401 4.455012 2.813538 1.199767 3.407440 33 O 2.436575 2.813538 4.455013 3.407440 1.199767 31 32 33 31 O 0.000000 32 O 2.267063 0.000000 33 O 2.267063 4.473705 0.000000 Stoichiometry C18H12O3 Framework group C1[X(C18H12O3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.678169 2.275909 -0.705950 2 6 0 -1.644519 1.687463 -1.406575 3 6 0 -0.555080 1.117082 -0.710083 4 6 0 -0.555079 1.117110 0.710041 5 6 0 -1.644518 1.687518 1.406512 6 6 0 -2.678169 2.275937 0.705866 7 6 0 0.524247 0.419427 -1.352851 8 6 0 0.524248 0.419479 1.352835 9 6 0 1.811870 0.390708 0.709373 10 6 0 1.811869 0.390681 -0.709389 11 6 0 3.032851 0.249063 -1.404180 12 1 0 3.029415 0.238221 -2.490671 13 6 0 4.220997 0.147186 -0.705586 14 6 0 4.220997 0.147213 0.705578 15 6 0 3.032853 0.249116 1.404169 16 1 0 -3.504451 2.732248 -1.241922 17 1 0 -1.653541 1.663841 -2.491953 18 1 0 -1.653539 1.663937 2.491891 19 1 0 -3.504450 2.732296 1.241821 20 1 0 0.491739 0.328356 2.435795 21 1 0 5.160756 0.063632 -1.242731 22 1 0 5.160757 0.063680 1.242725 23 1 0 3.029417 0.238316 2.490660 24 1 0 0.491737 0.328263 -2.435807 25 6 0 -0.003364 -1.631511 0.703577 26 6 0 -0.003364 -1.631538 -0.703515 27 1 0 0.758052 -2.068357 -1.333435 28 1 0 0.758053 -2.068306 1.333513 29 6 0 -1.420196 -1.694580 1.136809 30 6 0 -1.420196 -1.694623 -1.136744 31 8 0 -2.221364 -1.617459 0.000031 32 8 0 -1.891044 -1.781601 2.236887 33 8 0 -1.891045 -1.781686 -2.236818 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5189089 0.2869685 0.2714293 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 339 basis functions, 636 primitive gaussians, 339 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1635.1031272694 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 339 RedAO= T NBF= 339 NBsUse= 339 1.00D-06 NBFU= 339 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1680936761. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 679 IAlg= 4 N= 339 NDim= 339 NE2= 7472080 trying DSYEV. DSYEVD returned Info= 424 IAlg= 4 N= 339 NDim= 339 NE2= 7472080 trying DSYEV. SCF Done: E(RB3LYP) = -918.787556130 A.U. after 13 cycles Convg = 0.6472D-08 -V/T = 2.0092 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 0.000672479 -0.000385099 0.001003171 2 6 -0.001014288 0.000523508 -0.000099762 3 6 0.000271984 -0.000253121 -0.001344181 4 6 0.000272073 -0.000253125 0.001344179 5 6 -0.001014261 0.000523546 0.000099747 6 6 0.000672389 -0.000385065 -0.001003147 7 6 0.000045274 0.000120238 0.000430323 8 6 0.000045227 0.000120141 -0.000430338 9 6 -0.000527453 -0.000047642 0.001365789 10 6 -0.000527531 -0.000047702 -0.001365823 11 6 0.001073233 -0.000268443 -0.000189013 12 1 0.000026683 0.000014833 -0.000512110 13 6 -0.000704903 0.000011105 0.000931994 14 6 -0.000705013 0.000011033 -0.000932053 15 6 0.001073283 -0.000268461 0.000189109 16 1 0.000374576 -0.000215490 -0.000275984 17 1 -0.000022314 0.000006111 -0.000517177 18 1 -0.000022317 0.000006056 0.000517169 19 1 0.000374599 -0.000215503 0.000275966 20 1 0.000024038 0.000157916 0.000626340 21 1 -0.000426751 0.000028742 -0.000273494 22 1 -0.000426733 0.000028759 0.000273499 23 1 0.000026685 0.000014817 0.000512075 24 1 0.000024065 0.000157941 -0.000626300 25 6 0.000695228 0.000061535 0.000305572 26 6 0.000695295 0.000061611 -0.000305600 27 1 -0.000541096 0.000175356 -0.000240423 28 1 -0.000541063 0.000175348 0.000240446 29 6 -0.003230535 0.000298739 -0.000731356 30 6 -0.003230505 0.000298662 0.000731476 31 8 0.003424800 -0.000537344 -0.000000099 32 8 0.001571424 0.000040428 0.003641956 33 8 0.001571429 0.000040570 -0.003641950 ------------------------------------------------------------------- Cartesian Forces: Max 0.003641956 RMS 0.000954239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003960045 RMS 0.000434338 Search for a saddle point. Step number 2 out of a maximum of 198 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 --- -0.01164 0.00111 0.00245 0.00549 0.00648 Eigenvalues --- 0.00656 0.00675 0.00734 0.00872 0.01011 Eigenvalues --- 0.01157 0.01283 0.01365 0.01375 0.01439 Eigenvalues --- 0.01528 0.01543 0.01591 0.01635 0.01726 Eigenvalues --- 0.01753 0.01829 0.01879 0.01919 0.02026 Eigenvalues --- 0.02129 0.02351 0.02391 0.02472 0.02528 Eigenvalues --- 0.02625 0.02652 0.02696 0.02917 0.03072 Eigenvalues --- 0.03484 0.05241 0.05343 0.06346 0.07017 Eigenvalues --- 0.09651 0.10125 0.10578 0.10778 0.11056 Eigenvalues --- 0.12005 0.12287 0.12351 0.12601 0.12774 Eigenvalues --- 0.12781 0.13104 0.13593 0.14141 0.16767 Eigenvalues --- 0.18345 0.19601 0.19616 0.20607 0.23816 Eigenvalues --- 0.25341 0.25487 0.26059 0.26243 0.26257 Eigenvalues --- 0.28089 0.28526 0.29482 0.31691 0.31902 Eigenvalues --- 0.33447 0.34249 0.35036 0.35774 0.37940 Eigenvalues --- 0.38103 0.38132 0.38429 0.38468 0.38669 Eigenvalues --- 0.38696 0.38780 0.39304 0.40584 0.40697 Eigenvalues --- 0.40839 0.47655 0.51952 0.52441 0.54358 Eigenvalues --- 0.54753 1.05712 1.07331 Eigenvectors required to have negative eigenvalues: R17 R21 R37 R38 R18 1 -0.34432 -0.34432 -0.25205 -0.25205 -0.17937 R22 R11 R8 D27 D46 1 -0.17937 -0.14759 -0.14759 -0.13602 0.13602 RFO step: Lambda0=7.815424556D-07 Lambda=-1.54860672D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00555972 RMS(Int)= 0.00001169 Iteration 2 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60863 0.00140 0.00000 0.00323 0.00323 2.61186 R2 2.66795 -0.00001 0.00000 -0.00116 -0.00116 2.66678 R3 2.05125 0.00051 0.00000 0.00132 0.00132 2.05257 R4 2.67068 -0.00002 0.00000 -0.00109 -0.00109 2.66959 R5 2.05162 0.00052 0.00000 0.00133 0.00133 2.05296 R6 2.68365 0.00140 0.00000 0.00402 0.00402 2.68767 R7 2.71544 0.00028 0.00000 0.00073 0.00073 2.71616 R8 5.29776 0.00012 0.00000 0.00626 0.00626 5.30402 R9 2.67068 -0.00002 0.00000 -0.00109 -0.00109 2.66959 R10 2.71544 0.00028 0.00000 0.00073 0.00073 2.71616 R11 5.29776 0.00012 0.00000 0.00626 0.00626 5.30402 R12 2.60863 0.00140 0.00000 0.00323 0.00323 2.61186 R13 2.05162 0.00052 0.00000 0.00133 0.00133 2.05296 R14 2.05125 0.00051 0.00000 0.00132 0.00132 2.05257 R15 2.72071 0.00019 0.00000 0.00105 0.00104 2.72175 R16 2.05465 0.00046 0.00000 0.00168 0.00168 2.05633 R17 4.18585 -0.00007 0.00000 0.00569 0.00569 4.19153 R18 4.72209 0.00011 0.00000 0.00315 0.00315 4.72524 R19 2.72071 0.00019 0.00000 0.00105 0.00104 2.72175 R20 2.05465 0.00046 0.00000 0.00168 0.00168 2.05633 R21 4.18585 -0.00007 0.00000 0.00569 0.00569 4.19154 R22 4.72209 0.00011 0.00000 0.00315 0.00315 4.72524 R23 2.68107 0.00136 0.00000 0.00419 0.00421 2.68528 R24 2.66819 0.00005 0.00000 -0.00115 -0.00114 2.66705 R25 5.13522 0.00021 0.00000 0.01385 0.01385 5.14907 R26 5.19136 0.00015 0.00000 0.00979 0.00979 5.20115 R27 2.66819 0.00005 0.00000 -0.00115 -0.00114 2.66705 R28 5.13522 0.00021 0.00000 0.01384 0.01385 5.14906 R29 5.19136 0.00015 0.00000 0.00979 0.00979 5.20115 R30 2.05328 0.00051 0.00000 0.00132 0.00132 2.05460 R31 2.61172 0.00129 0.00000 0.00326 0.00326 2.61498 R32 2.66671 -0.00004 0.00000 -0.00109 -0.00110 2.66562 R33 2.05160 0.00051 0.00000 0.00132 0.00132 2.05291 R34 2.61172 0.00129 0.00000 0.00326 0.00326 2.61498 R35 2.05160 0.00051 0.00000 0.00132 0.00132 2.05291 R36 2.05328 0.00051 0.00000 0.00132 0.00132 2.05460 R37 5.03064 0.00012 0.00000 0.00206 0.00206 5.03270 R38 5.03064 0.00012 0.00000 0.00206 0.00205 5.03269 R39 2.65902 0.00161 0.00000 0.00125 0.00125 2.66027 R40 2.04175 0.00045 0.00000 0.00149 0.00149 2.04324 R41 2.80233 0.00033 0.00000 -0.00148 -0.00147 2.80086 R42 2.04175 0.00045 0.00000 0.00149 0.00149 2.04324 R43 2.80233 0.00033 0.00000 -0.00148 -0.00147 2.80086 R44 2.63214 0.00262 0.00000 0.00825 0.00825 2.64039 R45 2.26723 0.00396 0.00000 0.00366 0.00366 2.27089 R46 2.63214 0.00262 0.00000 0.00825 0.00825 2.64039 R47 2.26723 0.00396 0.00000 0.00366 0.00366 2.27089 A1 2.10314 -0.00001 0.00000 -0.00002 -0.00002 2.10312 A2 2.09277 -0.00002 0.00000 -0.00070 -0.00070 2.09208 A3 2.08720 0.00003 0.00000 0.00072 0.00072 2.08792 A4 2.09339 0.00001 0.00000 0.00019 0.00019 2.09359 A5 2.10651 0.00002 0.00000 -0.00037 -0.00037 2.10614 A6 2.08325 -0.00003 0.00000 0.00017 0.00017 2.08342 A7 2.08612 0.00000 0.00000 -0.00019 -0.00019 2.08593 A8 2.15858 0.00003 0.00000 0.00086 0.00086 2.15944 A9 2.15143 0.00003 0.00000 0.00157 0.00157 2.15301 A10 2.03457 -0.00003 0.00000 -0.00051 -0.00051 2.03406 A11 1.56847 0.00002 0.00000 -0.00026 -0.00026 1.56821 A12 2.08612 0.00000 0.00000 -0.00019 -0.00019 2.08593 A13 2.03457 -0.00003 0.00000 -0.00051 -0.00051 2.03406 A14 1.56847 0.00002 0.00000 -0.00026 -0.00026 1.56821 A15 2.15858 0.00003 0.00000 0.00086 0.00086 2.15944 A16 2.15144 0.00003 0.00000 0.00157 0.00157 2.15301 A17 2.09339 0.00001 0.00000 0.00019 0.00019 2.09359 A18 2.08325 -0.00003 0.00000 0.00017 0.00017 2.08342 A19 2.10651 0.00002 0.00000 -0.00037 -0.00037 2.10614 A20 2.10314 -0.00001 0.00000 -0.00002 -0.00002 2.10312 A21 2.08720 0.00003 0.00000 0.00072 0.00072 2.08792 A22 2.09277 -0.00002 0.00000 -0.00070 -0.00070 2.09208 A23 2.07321 -0.00001 0.00000 -0.00107 -0.00108 2.07213 A24 2.05306 -0.00001 0.00000 0.00026 0.00026 2.05332 A25 2.15337 0.00011 0.00000 0.00062 0.00062 2.15399 A26 2.06034 0.00000 0.00000 -0.00001 -0.00001 2.06033 A27 1.49779 -0.00007 0.00000 -0.00154 -0.00153 1.49626 A28 2.07321 -0.00001 0.00000 -0.00107 -0.00108 2.07213 A29 2.05306 -0.00001 0.00000 0.00026 0.00026 2.05332 A30 2.15337 0.00011 0.00000 0.00062 0.00062 2.15398 A31 2.06034 0.00000 0.00000 -0.00001 -0.00001 2.06033 A32 1.49779 -0.00007 0.00000 -0.00154 -0.00153 1.49626 A33 2.03413 0.00000 0.00000 -0.00060 -0.00060 2.03352 A34 2.15972 0.00006 0.00000 0.00108 0.00108 2.16080 A35 2.08528 -0.00005 0.00000 -0.00001 -0.00002 2.08526 A36 1.56865 0.00002 0.00000 -0.00028 -0.00028 1.56837 A37 1.79998 0.00004 0.00000 -0.00114 -0.00114 1.79883 A38 2.09911 0.00008 0.00000 0.00676 0.00675 2.10586 A39 1.70133 0.00001 0.00000 0.00732 0.00732 1.70865 A40 2.03413 0.00000 0.00000 -0.00060 -0.00060 2.03352 A41 2.15972 0.00006 0.00000 0.00108 0.00108 2.16080 A42 2.08528 -0.00005 0.00000 -0.00001 -0.00002 2.08526 A43 1.56865 0.00002 0.00000 -0.00028 -0.00028 1.56837 A44 1.79998 0.00004 0.00000 -0.00114 -0.00114 1.79883 A45 2.09911 0.00008 0.00000 0.00676 0.00675 2.10586 A46 1.70133 0.00001 0.00000 0.00732 0.00732 1.70865 A47 2.08325 -0.00006 0.00000 0.00036 0.00036 2.08361 A48 2.09680 0.00008 0.00000 -0.00019 -0.00017 2.09662 A49 2.10299 -0.00002 0.00000 -0.00019 -0.00020 2.10280 A50 2.10072 -0.00002 0.00000 0.00018 0.00017 2.10090 A51 2.09410 -0.00001 0.00000 -0.00072 -0.00071 2.09338 A52 2.08836 0.00004 0.00000 0.00054 0.00054 2.08890 A53 2.10072 -0.00002 0.00000 0.00018 0.00017 2.10090 A54 2.08836 0.00004 0.00000 0.00054 0.00054 2.08890 A55 2.09410 -0.00001 0.00000 -0.00072 -0.00071 2.09338 A56 2.09680 0.00008 0.00000 -0.00019 -0.00017 2.09662 A57 2.08325 -0.00006 0.00000 0.00036 0.00036 2.08361 A58 2.10299 -0.00002 0.00000 -0.00019 -0.00020 2.10280 A59 0.92960 0.00005 0.00000 -0.00188 -0.00188 0.92772 A60 0.81384 0.00011 0.00000 -0.00025 -0.00025 0.81359 A61 1.57312 -0.00002 0.00000 0.00026 0.00026 1.57338 A62 2.13378 0.00004 0.00000 -0.00187 -0.00187 2.13190 A63 1.42326 -0.00004 0.00000 -0.00200 -0.00200 1.42126 A64 1.86829 -0.00001 0.00000 -0.00030 -0.00030 1.86800 A65 1.75313 -0.00011 0.00000 -0.00273 -0.00273 1.75040 A66 0.83188 0.00009 0.00000 -0.00094 -0.00094 0.83094 A67 1.57294 -0.00002 0.00000 0.00028 0.00028 1.57322 A68 2.30399 -0.00008 0.00000 -0.00427 -0.00427 2.29972 A69 2.27931 0.00008 0.00000 0.00011 0.00011 2.27942 A70 1.35634 -0.00003 0.00000 -0.00085 -0.00084 1.35550 A71 1.58970 -0.00024 0.00000 -0.00294 -0.00294 1.58676 A72 2.19324 -0.00010 0.00000 -0.00178 -0.00178 2.19146 A73 1.86727 0.00029 0.00000 0.00185 0.00185 1.86912 A74 2.07806 -0.00012 0.00000 0.00248 0.00248 2.08054 A75 0.92960 0.00005 0.00000 -0.00188 -0.00188 0.92772 A76 0.81384 0.00011 0.00000 -0.00025 -0.00025 0.81359 A77 1.57312 -0.00002 0.00000 0.00026 0.00026 1.57338 A78 2.13378 0.00004 0.00000 -0.00187 -0.00187 2.13190 A79 1.42326 -0.00004 0.00000 -0.00200 -0.00200 1.42126 A80 1.86829 -0.00001 0.00000 -0.00030 -0.00030 1.86800 A81 1.75313 -0.00011 0.00000 -0.00273 -0.00273 1.75040 A82 0.83188 0.00009 0.00000 -0.00094 -0.00094 0.83094 A83 1.57294 -0.00002 0.00000 0.00028 0.00028 1.57323 A84 2.30399 -0.00008 0.00000 -0.00427 -0.00427 2.29972 A85 2.27932 0.00008 0.00000 0.00011 0.00011 2.27942 A86 1.35634 -0.00003 0.00000 -0.00085 -0.00084 1.35550 A87 1.58970 -0.00024 0.00000 -0.00294 -0.00294 1.58676 A88 2.19324 -0.00010 0.00000 -0.00178 -0.00178 2.19146 A89 1.86727 0.00029 0.00000 0.00185 0.00185 1.86912 A90 2.07806 -0.00012 0.00000 0.00248 0.00248 2.08054 A91 1.88469 0.00002 0.00000 -0.00073 -0.00073 1.88397 A92 2.27302 0.00001 0.00000 0.00162 0.00162 2.27463 A93 2.12540 -0.00003 0.00000 -0.00095 -0.00095 2.12445 A94 1.88469 0.00002 0.00000 -0.00073 -0.00072 1.88397 A95 2.27302 0.00001 0.00000 0.00162 0.00162 2.27463 A96 2.12540 -0.00003 0.00000 -0.00095 -0.00095 2.12445 A97 1.90940 -0.00062 0.00000 -0.00207 -0.00207 1.90733 D1 -0.03535 0.00001 0.00000 -0.00060 -0.00060 -0.03595 D2 3.11484 0.00003 0.00000 0.00055 0.00055 3.11539 D3 3.11921 -0.00001 0.00000 -0.00112 -0.00112 3.11809 D4 -0.01379 0.00001 0.00000 0.00003 0.00003 -0.01376 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12867 -0.00002 0.00000 -0.00051 -0.00051 -3.12918 D7 3.12867 0.00002 0.00000 0.00051 0.00051 3.12918 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.03500 -0.00001 0.00000 0.00059 0.00059 0.03559 D10 3.07824 0.00001 0.00000 0.00257 0.00257 3.08081 D11 1.98307 0.00005 0.00000 0.00140 0.00140 1.98447 D12 -3.11507 -0.00003 0.00000 -0.00055 -0.00055 -3.11561 D13 -0.07183 -0.00001 0.00000 0.00143 0.00143 -0.07040 D14 -1.16699 0.00003 0.00000 0.00026 0.00026 -1.16674 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.05010 0.00002 0.00000 0.00192 0.00191 3.05201 D17 2.25121 0.00005 0.00000 0.00167 0.00167 2.25288 D18 -3.05010 -0.00002 0.00000 -0.00191 -0.00191 -3.05201 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.79889 0.00004 0.00000 -0.00025 -0.00025 -0.79913 D21 -2.25121 -0.00005 0.00000 -0.00167 -0.00167 -2.25288 D22 0.79889 -0.00004 0.00000 0.00025 0.00025 0.79913 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 2.67300 -0.00009 0.00000 -0.00608 -0.00608 2.66692 D25 -0.00226 -0.00005 0.00000 -0.00422 -0.00422 -0.00648 D26 -1.82193 -0.00003 0.00000 -0.00273 -0.00273 -1.82466 D27 -0.56427 -0.00007 0.00000 -0.00414 -0.00414 -0.56841 D28 3.04365 -0.00004 0.00000 -0.00228 -0.00228 3.04137 D29 1.22398 -0.00001 0.00000 -0.00079 -0.00080 1.22319 D30 2.51220 -0.00002 0.00000 -0.00044 -0.00044 2.51176 D31 1.40928 -0.00006 0.00000 -0.00047 -0.00047 1.40881 D32 -2.19925 -0.00003 0.00000 -0.00029 -0.00029 -2.19953 D33 1.75042 0.00010 0.00000 0.00299 0.00299 1.75340 D34 -0.32899 0.00026 0.00000 0.00164 0.00164 -0.32735 D35 -1.57174 0.00002 0.00000 -0.00015 -0.00015 -1.57190 D36 -2.67466 -0.00003 0.00000 -0.00018 -0.00018 -2.67484 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 -2.33352 0.00013 0.00000 0.00327 0.00327 -2.33025 D39 1.87026 0.00029 0.00000 0.00192 0.00192 1.87218 D40 -0.03500 0.00001 0.00000 -0.00059 -0.00059 -0.03559 D41 3.11507 0.00003 0.00000 0.00055 0.00055 3.11561 D42 -3.07824 -0.00001 0.00000 -0.00257 -0.00257 -3.08081 D43 0.07183 0.00001 0.00000 -0.00143 -0.00143 0.07040 D44 -1.98307 -0.00005 0.00000 -0.00139 -0.00139 -1.98447 D45 1.16700 -0.00003 0.00000 -0.00026 -0.00026 1.16674 D46 0.56427 0.00007 0.00000 0.00414 0.00414 0.56841 D47 -3.04365 0.00004 0.00000 0.00228 0.00228 -3.04137 D48 -1.22398 0.00001 0.00000 0.00079 0.00079 -1.22319 D49 -2.67300 0.00009 0.00000 0.00608 0.00608 -2.66692 D50 0.00226 0.00005 0.00000 0.00422 0.00422 0.00648 D51 1.82193 0.00003 0.00000 0.00273 0.00273 1.82466 D52 1.57174 -0.00002 0.00000 0.00015 0.00015 1.57190 D53 2.67466 0.00003 0.00000 0.00018 0.00018 2.67484 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 2.33352 -0.00013 0.00000 -0.00327 -0.00327 2.33025 D56 -1.87026 -0.00029 0.00000 -0.00192 -0.00192 -1.87218 D57 -2.51220 0.00002 0.00000 0.00044 0.00044 -2.51176 D58 -1.40928 0.00006 0.00000 0.00047 0.00047 -1.40881 D59 2.19925 0.00003 0.00000 0.00029 0.00029 2.19953 D60 -1.75042 -0.00010 0.00000 -0.00299 -0.00299 -1.75340 D61 0.32899 -0.00026 0.00000 -0.00164 -0.00164 0.32735 D62 0.03534 -0.00001 0.00000 0.00060 0.00060 0.03595 D63 -3.11921 0.00001 0.00000 0.00112 0.00112 -3.11809 D64 -3.11484 -0.00003 0.00000 -0.00055 -0.00055 -3.11539 D65 0.01379 -0.00001 0.00000 -0.00003 -0.00003 0.01376 D66 0.56413 0.00008 0.00000 0.00411 0.00411 0.56824 D67 -2.67497 0.00008 0.00000 0.00974 0.00973 -2.66524 D68 -3.04573 0.00004 0.00000 0.00231 0.00231 -3.04342 D69 -0.00165 0.00005 0.00000 0.00794 0.00794 0.00629 D70 -0.56414 -0.00008 0.00000 -0.00411 -0.00411 -0.56824 D71 2.67497 -0.00008 0.00000 -0.00974 -0.00973 2.66524 D72 3.04573 -0.00004 0.00000 -0.00231 -0.00231 3.04342 D73 0.00165 -0.00005 0.00000 -0.00794 -0.00794 -0.00629 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -3.04846 -0.00001 0.00000 -0.00544 -0.00544 -3.05390 D76 -0.86161 0.00009 0.00000 0.00257 0.00257 -0.85904 D77 -1.18825 0.00000 0.00000 0.00274 0.00274 -1.18552 D78 3.04846 0.00001 0.00000 0.00544 0.00544 3.05390 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.18685 0.00010 0.00000 0.00801 0.00801 2.19486 D81 1.86021 0.00001 0.00000 0.00818 0.00817 1.86838 D82 0.86161 -0.00009 0.00000 -0.00257 -0.00257 0.85904 D83 -2.18685 -0.00010 0.00000 -0.00801 -0.00801 -2.19486 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 -0.32664 -0.00009 0.00000 0.00016 0.00016 -0.32647 D86 1.18825 0.00000 0.00000 -0.00274 -0.00274 1.18552 D87 -1.86021 -0.00001 0.00000 -0.00818 -0.00817 -1.86838 D88 0.32664 0.00009 0.00000 -0.00017 -0.00016 0.32647 D89 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D90 3.07123 0.00001 0.00000 0.00656 0.00656 3.07778 D91 -0.08844 0.00000 0.00000 0.00560 0.00560 -0.08285 D92 0.02985 0.00000 0.00000 0.00080 0.00080 0.03065 D93 -3.12982 -0.00001 0.00000 -0.00016 -0.00016 -3.12998 D94 1.93383 0.00006 0.00000 0.00581 0.00581 1.93964 D95 -1.22584 0.00005 0.00000 0.00485 0.00485 -1.22099 D96 1.94480 0.00003 0.00000 0.00417 0.00417 1.94897 D97 -1.21487 0.00002 0.00000 0.00321 0.00321 -1.21166 D98 -1.57209 0.00001 0.00000 -0.00011 -0.00011 -1.57220 D99 -2.64316 -0.00008 0.00000 -0.00128 -0.00128 -2.64444 D100 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D101 -1.97698 -0.00035 0.00000 -0.00120 -0.00120 -1.97819 D102 2.53560 0.00002 0.00000 -0.00261 -0.00262 2.53298 D103 1.46453 -0.00007 0.00000 -0.00377 -0.00378 1.46075 D104 -2.17549 0.00002 0.00000 -0.00250 -0.00251 -2.17800 D105 2.13071 -0.00033 0.00000 -0.00370 -0.00371 2.12700 D106 -1.00386 0.00013 0.00000 0.00170 0.00171 -1.00215 D107 0.08844 0.00000 0.00000 -0.00560 -0.00560 0.08285 D108 -3.07123 -0.00001 0.00000 -0.00656 -0.00656 -3.07778 D109 3.12982 0.00001 0.00000 0.00016 0.00016 3.12998 D110 -0.02985 0.00000 0.00000 -0.00080 -0.00080 -0.03065 D111 1.22584 -0.00005 0.00000 -0.00485 -0.00485 1.22099 D112 -1.93383 -0.00006 0.00000 -0.00581 -0.00581 -1.93964 D113 1.21487 -0.00002 0.00000 -0.00321 -0.00321 1.21165 D114 -1.94480 -0.00003 0.00000 -0.00417 -0.00417 -1.94897 D115 1.57209 -0.00001 0.00000 0.00011 0.00011 1.57220 D116 2.64316 0.00008 0.00000 0.00128 0.00128 2.64444 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 1.97698 0.00035 0.00000 0.00120 0.00120 1.97819 D119 -2.53560 -0.00002 0.00000 0.00261 0.00262 -2.53298 D120 -1.46453 0.00007 0.00000 0.00377 0.00378 -1.46075 D121 2.17549 -0.00002 0.00000 0.00250 0.00251 2.17800 D122 -2.13071 0.00033 0.00000 0.00370 0.00371 -2.12700 D123 1.00386 -0.00013 0.00000 -0.00171 -0.00171 1.00215 D124 0.03011 0.00000 0.00000 0.00081 0.00081 0.03092 D125 -3.11461 0.00001 0.00000 0.00108 0.00108 -3.11353 D126 -3.12976 -0.00001 0.00000 -0.00015 -0.00015 -3.12992 D127 0.00870 -0.00001 0.00000 0.00012 0.00012 0.00882 D128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D129 3.13847 0.00000 0.00000 0.00027 0.00027 3.13874 D130 -3.13847 0.00000 0.00000 -0.00027 -0.00027 -3.13874 D131 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D132 -0.03011 0.00000 0.00000 -0.00081 -0.00081 -0.03092 D133 3.12976 0.00001 0.00000 0.00015 0.00015 3.12992 D134 3.11461 -0.00001 0.00000 -0.00108 -0.00108 3.11353 D135 -0.00870 0.00001 0.00000 -0.00012 -0.00012 -0.00882 D136 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D137 0.44988 0.00005 0.00000 -0.00033 -0.00033 0.44955 D138 0.92960 0.00005 0.00000 -0.00188 -0.00188 0.92773 D139 0.44554 0.00005 0.00000 -0.00024 -0.00024 0.44530 D140 2.28973 -0.00003 0.00000 -0.00347 -0.00346 2.28627 D141 -1.41719 0.00006 0.00000 0.00209 0.00209 -1.41510 D142 -0.44988 -0.00005 0.00000 0.00033 0.00033 -0.44955 D143 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D144 0.47972 0.00001 0.00000 -0.00155 -0.00155 0.47818 D145 -0.00434 0.00000 0.00000 0.00009 0.00009 -0.00425 D146 1.83985 -0.00008 0.00000 -0.00313 -0.00313 1.83671 D147 -1.86708 0.00001 0.00000 0.00242 0.00242 -1.86465 D148 -0.92960 -0.00005 0.00000 0.00188 0.00188 -0.92773 D149 -0.47972 -0.00001 0.00000 0.00155 0.00155 -0.47818 D150 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D151 -0.48406 0.00000 0.00000 0.00164 0.00164 -0.48243 D152 1.36012 -0.00009 0.00000 -0.00159 -0.00158 1.35854 D153 -2.34680 0.00001 0.00000 0.00397 0.00397 -2.34283 D154 -0.44554 -0.00005 0.00000 0.00024 0.00024 -0.44530 D155 0.00434 0.00000 0.00000 -0.00009 -0.00009 0.00425 D156 0.48406 0.00000 0.00000 -0.00164 -0.00164 0.48243 D157 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D158 1.84419 -0.00009 0.00000 -0.00322 -0.00322 1.84097 D159 -1.86273 0.00001 0.00000 0.00234 0.00233 -1.86040 D160 -2.28973 0.00003 0.00000 0.00347 0.00346 -2.28626 D161 -1.83985 0.00008 0.00000 0.00313 0.00313 -1.83671 D162 -1.36012 0.00009 0.00000 0.00159 0.00158 -1.35854 D163 -1.84419 0.00009 0.00000 0.00322 0.00322 -1.84097 D164 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D165 2.57626 0.00009 0.00000 0.00556 0.00556 2.58182 D166 1.41719 -0.00006 0.00000 -0.00209 -0.00209 1.41510 D167 1.86708 -0.00001 0.00000 -0.00242 -0.00242 1.86465 D168 2.34680 -0.00001 0.00000 -0.00397 -0.00397 2.34283 D169 1.86273 -0.00001 0.00000 -0.00234 -0.00234 1.86040 D170 -2.57626 -0.00009 0.00000 -0.00556 -0.00556 -2.58182 D171 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D172 1.44267 -0.00015 0.00000 -0.00005 -0.00005 1.44263 D173 -1.68589 -0.00004 0.00000 0.00451 0.00451 -1.68138 D174 1.86247 -0.00003 0.00000 -0.00023 -0.00023 1.86225 D175 -1.26609 0.00007 0.00000 0.00433 0.00433 -1.26176 D176 1.76750 0.00014 0.00000 0.00044 0.00044 1.76794 D177 -1.36106 0.00025 0.00000 0.00500 0.00499 -1.35607 D178 2.24200 0.00001 0.00000 0.00002 0.00002 2.24202 D179 -0.88656 0.00011 0.00000 0.00457 0.00458 -0.88198 D180 -0.08517 -0.00007 0.00000 0.00060 0.00061 -0.08456 D181 3.06945 0.00004 0.00000 0.00516 0.00516 3.07462 D182 -2.70556 -0.00015 0.00000 -0.00290 -0.00291 -2.70847 D183 0.44907 -0.00004 0.00000 0.00165 0.00165 0.45071 D184 -1.44267 0.00015 0.00000 0.00005 0.00005 -1.44263 D185 1.68589 0.00004 0.00000 -0.00451 -0.00451 1.68138 D186 -1.86247 0.00003 0.00000 0.00022 0.00022 -1.86225 D187 1.26609 -0.00007 0.00000 -0.00433 -0.00433 1.26176 D188 -1.76750 -0.00014 0.00000 -0.00044 -0.00044 -1.76794 D189 1.36106 -0.00025 0.00000 -0.00500 -0.00500 1.35606 D190 -2.24200 -0.00001 0.00000 -0.00002 -0.00002 -2.24202 D191 0.88656 -0.00011 0.00000 -0.00457 -0.00458 0.88198 D192 0.08517 0.00007 0.00000 -0.00060 -0.00061 0.08456 D193 -3.06945 -0.00004 0.00000 -0.00516 -0.00516 -3.07462 D194 2.70556 0.00015 0.00000 0.00290 0.00291 2.70847 D195 -0.44907 0.00004 0.00000 -0.00165 -0.00165 -0.45072 D196 0.14126 0.00004 0.00000 -0.00129 -0.00130 0.13996 D197 -3.01204 -0.00005 0.00000 -0.00536 -0.00536 -3.01739 D198 -0.14126 -0.00004 0.00000 0.00129 0.00130 -0.13996 D199 3.01204 0.00005 0.00000 0.00536 0.00536 3.01739 Item Value Threshold Converged? Maximum Force 0.003960 0.000015 NO RMS Force 0.000434 0.000010 NO Maximum Displacement 0.036904 0.000060 NO RMS Displacement 0.005560 0.000040 NO Predicted change in Energy=-7.728995D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.672890 -2.283973 -0.705642 2 6 0 1.641528 -1.688548 -1.407115 3 6 0 0.555538 -1.112407 -0.711147 4 6 0 0.555537 -1.112435 0.711106 5 6 0 1.641526 -1.688603 1.407053 6 6 0 2.672889 -2.284000 0.705558 7 6 0 -0.521876 -0.410571 -1.353432 8 6 0 -0.521878 -0.410624 1.353417 9 6 0 -1.810400 -0.382689 0.710486 10 6 0 -1.810400 -0.382662 -0.710502 11 6 0 -3.031714 -0.248552 -1.404970 12 1 0 -3.028765 -0.237790 -2.492160 13 6 0 -4.221896 -0.154780 -0.705297 14 6 0 -4.221897 -0.154807 0.705288 15 6 0 -3.031715 -0.248606 1.404958 16 1 0 3.496359 -2.745823 -1.242638 17 1 0 1.650783 -1.665599 -2.493211 18 1 0 1.650780 -1.665696 2.493149 19 1 0 3.496358 -2.745872 1.242537 20 1 0 -0.488611 -0.317212 2.437054 21 1 0 -5.162544 -0.077950 -1.243297 22 1 0 -5.162545 -0.077998 1.243290 23 1 0 -3.028768 -0.237887 2.492149 24 1 0 -0.488608 -0.317118 -2.437065 25 6 0 0.013594 1.641505 0.703908 26 6 0 0.013594 1.641531 -0.703846 27 1 0 -0.749210 2.079474 -1.332657 28 1 0 -0.749209 2.079424 1.332736 29 6 0 1.429223 1.696182 1.139536 30 6 0 1.429223 1.696224 -1.139472 31 8 0 2.233702 1.614923 0.000030 32 8 0 1.901169 1.775750 2.241818 33 8 0 1.901168 1.775833 -2.241751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382137 0.000000 3 C 2.419871 1.412687 0.000000 4 C 2.804079 2.449111 1.422253 0.000000 5 C 2.425213 2.814169 2.449111 1.412687 0.000000 6 C 1.411200 2.425213 2.804079 2.419871 1.382137 7 C 3.759760 2.513249 1.437332 2.432231 3.732821 8 C 4.237417 3.732821 2.432231 1.437332 2.513249 9 C 5.071507 4.255033 2.855029 2.475922 3.755850 10 C 4.869794 3.755850 2.475922 2.855029 4.255034 11 C 6.097089 4.890069 3.754465 4.253520 5.640957 12 H 6.315645 5.009357 4.096851 4.886014 6.254625 13 C 7.216060 6.101207 4.872469 5.074166 6.418283 14 C 7.352697 6.418282 5.074166 4.872469 6.101207 15 C 6.414037 5.640956 4.253520 3.754465 4.890069 16 H 1.086173 2.141328 3.405725 3.890181 3.402791 17 H 2.149997 1.086377 2.163639 3.431209 3.900343 18 H 3.414563 3.900343 3.431209 2.163639 1.086377 19 H 2.164914 3.402791 3.890181 3.405725 2.141328 20 H 4.872348 4.603878 3.410828 2.168299 2.734794 21 H 8.157795 6.994015 5.835215 6.130766 7.477561 22 H 8.370107 7.477561 6.130766 5.835215 6.994015 23 H 6.849908 6.254625 4.886014 4.096851 5.009357 24 H 4.106265 2.734794 2.168299 3.410828 4.603878 25 C 4.946520 4.265658 3.143265 2.806766 3.772823 26 C 4.741459 3.772821 2.806765 3.143265 4.265659 27 H 5.580643 4.463089 3.503819 4.008442 5.236414 28 H 5.908043 5.236413 4.008442 3.503819 4.463089 29 C 4.559936 4.241096 3.475129 2.972407 3.401971 30 C 4.192479 3.401969 2.972406 3.475130 4.241098 31 O 3.986508 3.639183 3.280295 3.280297 3.639185 32 O 5.075866 5.038203 4.344211 3.534885 3.572952 33 O 4.408765 3.572949 3.534884 4.344212 5.038205 6 7 8 9 10 6 C 0.000000 7 C 4.237417 0.000000 8 C 3.759760 2.706849 0.000000 9 C 4.869794 2.433276 1.440289 0.000000 10 C 5.071508 1.440289 2.433276 1.420988 0.000000 11 C 6.414037 2.515590 3.732860 2.446376 1.411340 12 H 6.849908 2.758813 4.593781 3.429629 2.163263 13 C 7.352697 3.765057 4.241921 2.805654 2.422245 14 C 7.216061 4.241921 3.765057 2.422245 2.805654 15 C 6.097089 3.732860 2.515590 1.411340 2.446376 16 H 2.164914 4.648859 5.323428 6.128686 5.833471 17 H 3.414563 2.755837 4.592598 4.887670 4.099239 18 H 2.149997 4.592599 2.755837 4.099240 4.887670 19 H 1.086173 5.323428 4.648859 5.833472 6.128686 20 H 4.106265 3.791781 1.088164 2.175419 3.414457 21 H 8.370107 4.653876 5.328168 3.891915 3.407872 22 H 8.157795 5.328168 4.653876 3.407872 3.891915 23 H 6.315645 4.593780 2.758812 2.163263 3.429629 24 H 4.872348 1.088164 3.791781 3.414457 2.175420 25 C 4.741460 2.954723 2.218067 2.724768 3.069977 26 C 4.946520 2.218065 2.954725 3.069977 2.724766 27 H 5.908044 2.500487 3.669777 3.370876 2.752329 28 H 5.580643 3.669775 2.500489 2.752330 3.370877 29 C 4.192480 3.802641 2.879439 3.873106 4.270759 30 C 4.559937 2.879436 3.802643 4.270759 3.873104 31 O 3.986509 3.678001 3.678004 4.566176 4.566175 32 O 4.408766 4.855612 3.382402 4.558463 5.210631 33 O 5.075868 3.382398 4.855613 5.210630 4.558460 11 12 13 14 15 11 C 0.000000 12 H 1.087248 0.000000 13 C 1.383788 2.150194 0.000000 14 C 2.424564 3.413813 1.410584 0.000000 15 C 2.809928 3.897134 2.424564 1.383788 0.000000 16 H 6.991313 7.101322 8.159271 8.371335 7.474063 17 H 5.011793 4.892526 6.321991 6.855745 6.255348 18 H 6.255348 6.985010 6.855746 6.321991 5.011793 19 H 7.474063 7.925633 8.371335 8.159271 6.991313 20 H 4.607953 5.545795 4.882434 4.118593 2.745416 21 H 2.143753 2.477543 1.086354 2.165111 3.403353 22 H 3.403353 4.304897 2.165111 1.086354 2.143753 23 H 3.897134 4.984309 3.413813 2.150194 1.087248 24 H 2.745416 2.541992 4.118594 4.882435 4.607953 25 C 4.158555 4.796098 4.811639 4.600665 3.652109 26 C 3.652107 3.998232 4.600664 4.811639 4.158555 27 H 3.261098 3.451164 4.176724 4.604865 4.257267 28 H 4.257268 5.019530 4.604866 4.176725 3.261100 29 C 5.491489 6.066557 6.226123 5.962372 4.873666 30 C 4.873664 5.044188 5.962371 6.226123 5.491489 31 O 5.759441 6.110411 6.730830 6.730831 5.759443 32 O 6.459891 7.125247 7.064301 6.601508 5.397379 33 O 5.397376 5.331194 6.601505 7.064300 6.459890 16 17 18 19 20 16 H 0.000000 17 H 2.477291 0.000000 18 H 4.304526 4.986360 0.000000 19 H 2.485174 4.304526 2.477290 0.000000 20 H 5.942918 5.540998 2.529536 4.817181 0.000000 21 H 9.060582 7.106640 7.931163 9.395411 5.953812 22 H 9.395411 7.931163 7.106640 9.060582 4.829902 23 H 7.925633 6.985010 4.892526 7.101323 2.541992 24 H 4.817181 2.529535 5.540998 5.942918 4.874119 25 C 5.930206 4.882508 4.101139 5.627507 2.663189 26 C 5.627506 4.101136 4.882510 5.930207 3.735524 27 H 6.427788 4.597001 5.867115 6.923902 4.474677 28 H 6.923901 5.867114 4.597002 6.427787 2.651659 29 C 5.447863 4.954543 3.630920 4.900560 3.068452 30 C 4.900560 3.630916 4.954546 5.447864 4.530292 31 O 4.706871 4.161474 4.161478 4.706873 4.133185 32 O 5.927115 5.858845 3.459683 4.897780 3.182712 33 O 4.897779 3.459679 5.858848 5.927116 5.655361 21 22 23 24 25 21 H 0.000000 22 H 2.486587 0.000000 23 H 4.304897 2.477543 0.000000 24 H 4.829902 5.953812 5.545795 0.000000 25 C 5.791419 5.480879 3.998235 3.735522 0.000000 26 C 5.480878 5.791418 4.796098 2.663186 1.407754 27 H 4.913245 5.546865 5.019530 2.651657 2.218397 28 H 5.546866 4.913247 3.451166 4.474676 1.081234 29 C 7.230271 6.827143 5.044191 4.530290 1.482149 30 C 6.827141 7.230271 6.066558 3.068448 2.324876 31 O 7.688701 7.688702 6.110413 4.133181 2.329169 32 O 8.091864 7.370854 5.331198 5.655358 2.438468 33 O 7.370851 8.091863 7.125247 3.182707 3.501127 26 27 28 29 30 26 C 0.000000 27 H 1.081234 0.000000 28 H 2.218397 2.665393 0.000000 29 C 2.324876 3.317260 2.220308 0.000000 30 C 1.482149 2.220308 3.317261 2.279007 0.000000 31 O 2.329169 3.299943 3.299943 1.397233 1.397233 32 O 3.501127 4.460227 2.818360 1.201703 3.414993 33 O 2.438468 2.818360 4.460227 3.414993 1.201703 31 32 33 31 O 0.000000 32 O 2.272016 0.000000 33 O 2.272016 4.483569 0.000000 Stoichiometry C18H12O3 Framework group C1[X(C18H12O3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.665485 2.289511 -0.705642 2 6 0 -1.635245 1.692148 -1.407115 3 6 0 -0.550340 1.113965 -0.711147 4 6 0 -0.550339 1.113993 0.711106 5 6 0 -1.635243 1.692203 1.407053 6 6 0 -2.665484 2.289538 0.705558 7 6 0 0.525752 0.410104 -1.353432 8 6 0 0.525754 0.410158 1.353417 9 6 0 1.814221 0.379800 0.710486 10 6 0 1.814221 0.379772 -0.710502 11 6 0 3.035280 0.243366 -1.404970 12 1 0 3.032311 0.232610 -2.492160 13 6 0 4.225284 0.147356 -0.705297 14 6 0 4.225285 0.147383 0.705288 15 6 0 3.035282 0.243420 1.404958 16 1 0 -3.488085 2.752909 -1.242638 17 1 0 -1.644543 1.669216 -2.493211 18 1 0 -1.644540 1.669313 2.493149 19 1 0 -3.488083 2.752958 1.242537 20 1 0 0.492311 0.316809 2.437054 21 1 0 5.165786 0.068757 -1.243297 22 1 0 5.165787 0.068805 1.243290 23 1 0 3.032314 0.232706 2.492149 24 1 0 0.492308 0.316714 -2.437065 25 6 0 -0.013576 -1.640960 0.703908 26 6 0 -0.013576 -1.640987 -0.703846 27 1 0 0.748403 -2.080363 -1.332657 28 1 0 0.748402 -2.080313 1.332736 29 6 0 -1.429306 -1.692975 1.139536 30 6 0 -1.429305 -1.693018 -1.139472 31 8 0 -2.233630 -1.610204 0.000030 32 8 0 -1.901400 -1.771655 2.241818 33 8 0 -1.901400 -1.771739 -2.241751 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5179553 0.2865375 0.2711000 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 339 basis functions, 636 primitive gaussians, 339 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1633.8900344977 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 339 RedAO= T NBF= 339 NBsUse= 339 1.00D-06 NBFU= 339 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1680936761. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -918.787637892 A.U. after 11 cycles Convg = 0.8907D-08 -V/T = 2.0093 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 0.000052216 -0.000023994 0.000050913 2 6 -0.000053046 0.000037337 -0.000011512 3 6 0.000006861 -0.000017018 -0.000111418 4 6 0.000006865 -0.000017016 0.000111415 5 6 -0.000053039 0.000037333 0.000011509 6 6 0.000052207 -0.000023994 -0.000050913 7 6 -0.000008708 -0.000042192 0.000004817 8 6 -0.000008712 -0.000042210 -0.000004821 9 6 -0.000042996 -0.000005651 0.000074239 10 6 -0.000042999 -0.000005653 -0.000074241 11 6 0.000077933 -0.000031907 -0.000034858 12 1 0.000001540 -0.000004067 -0.000016695 13 6 -0.000057109 -0.000001546 0.000051875 14 6 -0.000057116 -0.000001554 -0.000051881 15 6 0.000077936 -0.000031913 0.000034860 16 1 0.000014980 -0.000001709 -0.000010455 17 1 0.000000784 0.000002297 -0.000016313 18 1 0.000000782 0.000002287 0.000016311 19 1 0.000014982 -0.000001712 0.000010451 20 1 -0.000001706 0.000006703 0.000031655 21 1 -0.000013064 -0.000007272 -0.000010249 22 1 -0.000013064 -0.000007273 0.000010246 23 1 0.000001538 -0.000004073 0.000016691 24 1 -0.000001704 0.000006710 -0.000031653 25 6 0.000076500 0.000096915 -0.000012371 26 6 0.000076496 0.000096907 0.000012376 27 1 -0.000027178 -0.000005982 -0.000009193 28 1 -0.000027175 -0.000005987 0.000009198 29 6 -0.000294042 0.000044373 0.000166783 30 6 -0.000294011 0.000044380 -0.000166734 31 8 0.000383703 -0.000063314 -0.000000037 32 8 0.000075172 -0.000014611 0.000191877 33 8 0.000075175 -0.000014597 -0.000191874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383703 RMS 0.000077796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000302340 RMS 0.000033287 Search for a saddle point. Step number 3 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01178 0.00111 0.00245 0.00553 0.00648 Eigenvalues --- 0.00667 0.00675 0.00777 0.00914 0.01011 Eigenvalues --- 0.01157 0.01285 0.01365 0.01375 0.01439 Eigenvalues --- 0.01529 0.01543 0.01591 0.01635 0.01726 Eigenvalues --- 0.01753 0.01828 0.01879 0.01919 0.02026 Eigenvalues --- 0.02129 0.02346 0.02390 0.02471 0.02527 Eigenvalues --- 0.02625 0.02646 0.02696 0.02916 0.03072 Eigenvalues --- 0.03484 0.05241 0.05342 0.06346 0.07016 Eigenvalues --- 0.09647 0.10125 0.10574 0.10778 0.11053 Eigenvalues --- 0.11991 0.12287 0.12351 0.12601 0.12774 Eigenvalues --- 0.12781 0.13088 0.13591 0.14074 0.16767 Eigenvalues --- 0.18344 0.19601 0.19616 0.20603 0.23765 Eigenvalues --- 0.25266 0.25458 0.26058 0.26238 0.26242 Eigenvalues --- 0.28088 0.28526 0.29476 0.31691 0.31859 Eigenvalues --- 0.33446 0.34248 0.35035 0.35658 0.37940 Eigenvalues --- 0.37970 0.38132 0.38431 0.38465 0.38671 Eigenvalues --- 0.38696 0.38780 0.39276 0.40584 0.40687 Eigenvalues --- 0.40839 0.47536 0.51952 0.52441 0.54296 Eigenvalues --- 0.54743 1.05460 1.07331 Eigenvectors required to have negative eigenvalues: R21 R17 R37 R38 R22 1 -0.34499 -0.34499 -0.25201 -0.25201 -0.17979 R18 R11 R8 R25 R28 1 -0.17979 -0.14842 -0.14842 -0.13580 -0.13580 RFO step: Lambda0=1.924838924D-07 Lambda=-1.63195064D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086817 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61186 0.00008 0.00000 0.00027 0.00027 2.61213 R2 2.66678 0.00001 0.00000 -0.00015 -0.00015 2.66663 R3 2.05257 0.00002 0.00000 0.00005 0.00005 2.05262 R4 2.66959 -0.00001 0.00000 -0.00015 -0.00015 2.66944 R5 2.05296 0.00002 0.00000 0.00005 0.00005 2.05301 R6 2.68767 0.00010 0.00000 0.00027 0.00027 2.68794 R7 2.71616 0.00001 0.00000 0.00023 0.00023 2.71639 R8 5.30402 0.00002 0.00000 -0.00023 -0.00023 5.30379 R9 2.66959 -0.00001 0.00000 -0.00015 -0.00015 2.66944 R10 2.71616 0.00001 0.00000 0.00023 0.00023 2.71639 R11 5.30402 0.00002 0.00000 -0.00023 -0.00023 5.30379 R12 2.61186 0.00008 0.00000 0.00027 0.00027 2.61213 R13 2.05296 0.00002 0.00000 0.00005 0.00005 2.05301 R14 2.05257 0.00002 0.00000 0.00005 0.00005 2.05262 R15 2.72175 0.00000 0.00000 0.00028 0.00028 2.72203 R16 2.05633 0.00002 0.00000 0.00010 0.00010 2.05643 R17 4.19153 0.00001 0.00000 -0.00109 -0.00109 4.19045 R18 4.72524 0.00001 0.00000 -0.00037 -0.00037 4.72487 R19 2.72175 0.00000 0.00000 0.00028 0.00028 2.72203 R20 2.05633 0.00002 0.00000 0.00010 0.00010 2.05643 R21 4.19154 0.00001 0.00000 -0.00109 -0.00109 4.19045 R22 4.72524 0.00001 0.00000 -0.00037 -0.00037 4.72487 R23 2.68528 0.00008 0.00000 0.00021 0.00021 2.68549 R24 2.66705 0.00000 0.00000 -0.00018 -0.00018 2.66686 R25 5.14907 0.00003 0.00000 0.00113 0.00113 5.15020 R26 5.20115 0.00002 0.00000 0.00166 0.00166 5.20281 R27 2.66705 0.00000 0.00000 -0.00018 -0.00018 2.66686 R28 5.14906 0.00003 0.00000 0.00113 0.00113 5.15019 R29 5.20115 0.00002 0.00000 0.00166 0.00166 5.20281 R30 2.05460 0.00002 0.00000 0.00005 0.00005 2.05465 R31 2.61498 0.00008 0.00000 0.00030 0.00030 2.61528 R32 2.66562 -0.00001 0.00000 -0.00014 -0.00014 2.66547 R33 2.05291 0.00002 0.00000 0.00005 0.00005 2.05296 R34 2.61498 0.00008 0.00000 0.00030 0.00030 2.61528 R35 2.05291 0.00002 0.00000 0.00005 0.00005 2.05296 R36 2.05460 0.00002 0.00000 0.00005 0.00005 2.05465 R37 5.03270 0.00001 0.00000 -0.00107 -0.00107 5.03163 R38 5.03269 0.00001 0.00000 -0.00107 -0.00107 5.03163 R39 2.66027 0.00014 0.00000 0.00037 0.00037 2.66064 R40 2.04324 0.00001 0.00000 0.00007 0.00007 2.04331 R41 2.80086 0.00002 0.00000 -0.00017 -0.00017 2.80068 R42 2.04324 0.00001 0.00000 0.00007 0.00007 2.04331 R43 2.80086 0.00002 0.00000 -0.00017 -0.00017 2.80068 R44 2.64039 0.00030 0.00000 0.00111 0.00111 2.64150 R45 2.27089 0.00021 0.00000 0.00018 0.00018 2.27107 R46 2.64039 0.00030 0.00000 0.00111 0.00111 2.64150 R47 2.27089 0.00021 0.00000 0.00018 0.00018 2.27107 A1 2.10312 0.00000 0.00000 -0.00001 -0.00001 2.10311 A2 2.09208 0.00000 0.00000 -0.00006 -0.00006 2.09201 A3 2.08792 0.00000 0.00000 0.00008 0.00008 2.08800 A4 2.09359 0.00000 0.00000 0.00002 0.00002 2.09361 A5 2.10614 0.00000 0.00000 -0.00005 -0.00005 2.10609 A6 2.08342 0.00000 0.00000 0.00003 0.00003 2.08344 A7 2.08593 0.00000 0.00000 -0.00001 -0.00001 2.08592 A8 2.15944 0.00000 0.00000 0.00014 0.00014 2.15959 A9 2.15301 0.00000 0.00000 0.00022 0.00022 2.15322 A10 2.03406 0.00000 0.00000 -0.00014 -0.00014 2.03392 A11 1.56821 0.00000 0.00000 0.00001 0.00001 1.56822 A12 2.08593 0.00000 0.00000 -0.00001 -0.00001 2.08592 A13 2.03406 0.00000 0.00000 -0.00014 -0.00014 2.03392 A14 1.56821 0.00000 0.00000 0.00001 0.00001 1.56822 A15 2.15944 0.00000 0.00000 0.00014 0.00014 2.15959 A16 2.15301 0.00000 0.00000 0.00022 0.00022 2.15322 A17 2.09359 0.00000 0.00000 0.00002 0.00002 2.09361 A18 2.08342 0.00000 0.00000 0.00003 0.00003 2.08344 A19 2.10614 0.00000 0.00000 -0.00005 -0.00005 2.10609 A20 2.10312 0.00000 0.00000 -0.00001 -0.00001 2.10311 A21 2.08792 0.00000 0.00000 0.00008 0.00008 2.08800 A22 2.09208 0.00000 0.00000 -0.00006 -0.00006 2.09201 A23 2.07213 -0.00001 0.00000 -0.00037 -0.00037 2.07176 A24 2.05332 0.00000 0.00000 -0.00003 -0.00003 2.05329 A25 2.15399 0.00000 0.00000 0.00033 0.00033 2.15431 A26 2.06033 0.00000 0.00000 -0.00009 -0.00009 2.06025 A27 1.49626 0.00000 0.00000 -0.00005 -0.00005 1.49621 A28 2.07213 -0.00001 0.00000 -0.00037 -0.00037 2.07176 A29 2.05332 0.00000 0.00000 -0.00003 -0.00003 2.05329 A30 2.15398 0.00000 0.00000 0.00033 0.00033 2.15431 A31 2.06033 0.00000 0.00000 -0.00009 -0.00009 2.06025 A32 1.49626 0.00000 0.00000 -0.00005 -0.00005 1.49621 A33 2.03352 0.00001 0.00000 -0.00013 -0.00013 2.03339 A34 2.16080 0.00000 0.00000 0.00014 0.00014 2.16094 A35 2.08526 0.00000 0.00000 0.00005 0.00005 2.08530 A36 1.56837 0.00001 0.00000 0.00002 0.00002 1.56838 A37 1.79883 0.00000 0.00000 -0.00016 -0.00016 1.79867 A38 2.10586 0.00000 0.00000 0.00119 0.00119 2.10704 A39 1.70865 0.00000 0.00000 0.00128 0.00128 1.70992 A40 2.03352 0.00001 0.00000 -0.00013 -0.00013 2.03339 A41 2.16080 0.00000 0.00000 0.00014 0.00014 2.16094 A42 2.08526 0.00000 0.00000 0.00005 0.00005 2.08530 A43 1.56837 0.00001 0.00000 0.00002 0.00002 1.56838 A44 1.79883 0.00000 0.00000 -0.00016 -0.00016 1.79867 A45 2.10586 0.00000 0.00000 0.00119 0.00119 2.10704 A46 1.70865 0.00000 0.00000 0.00128 0.00128 1.70992 A47 2.08361 0.00000 0.00000 0.00008 0.00008 2.08368 A48 2.09662 0.00001 0.00000 -0.00007 -0.00007 2.09655 A49 2.10280 0.00000 0.00000 -0.00001 -0.00001 2.10279 A50 2.10090 0.00000 0.00000 0.00002 0.00002 2.10092 A51 2.09338 0.00000 0.00000 -0.00007 -0.00007 2.09331 A52 2.08890 0.00000 0.00000 0.00005 0.00005 2.08895 A53 2.10090 0.00000 0.00000 0.00002 0.00002 2.10092 A54 2.08890 0.00000 0.00000 0.00005 0.00005 2.08895 A55 2.09338 0.00000 0.00000 -0.00007 -0.00007 2.09331 A56 2.09662 0.00001 0.00000 -0.00007 -0.00007 2.09655 A57 2.08361 0.00000 0.00000 0.00008 0.00008 2.08368 A58 2.10280 0.00000 0.00000 -0.00001 -0.00001 2.10279 A59 0.92772 0.00000 0.00000 -0.00009 -0.00009 0.92763 A60 0.81359 0.00000 0.00000 0.00015 0.00015 0.81374 A61 1.57338 0.00000 0.00000 -0.00001 -0.00001 1.57337 A62 2.13190 0.00000 0.00000 0.00038 0.00038 2.13229 A63 1.42126 0.00000 0.00000 -0.00037 -0.00037 1.42089 A64 1.86800 -0.00001 0.00000 0.00001 0.00001 1.86801 A65 1.75040 -0.00002 0.00000 -0.00041 -0.00041 1.75000 A66 0.83094 0.00000 0.00000 0.00003 0.00003 0.83097 A67 1.57322 -0.00001 0.00000 -0.00002 -0.00002 1.57321 A68 2.29972 -0.00002 0.00000 -0.00052 -0.00052 2.29920 A69 2.27942 0.00000 0.00000 0.00013 0.00013 2.27955 A70 1.35550 0.00000 0.00000 0.00028 0.00028 1.35578 A71 1.58676 -0.00003 0.00000 -0.00044 -0.00044 1.58632 A72 2.19146 -0.00001 0.00000 -0.00033 -0.00033 2.19113 A73 1.86912 0.00004 0.00000 0.00024 0.00024 1.86936 A74 2.08054 -0.00002 0.00000 0.00010 0.00010 2.08064 A75 0.92772 0.00000 0.00000 -0.00009 -0.00009 0.92763 A76 0.81359 0.00000 0.00000 0.00015 0.00015 0.81374 A77 1.57338 0.00000 0.00000 -0.00001 -0.00001 1.57337 A78 2.13190 0.00000 0.00000 0.00038 0.00038 2.13229 A79 1.42126 0.00000 0.00000 -0.00037 -0.00037 1.42089 A80 1.86800 -0.00001 0.00000 0.00001 0.00001 1.86801 A81 1.75040 -0.00002 0.00000 -0.00041 -0.00041 1.75000 A82 0.83094 0.00000 0.00000 0.00003 0.00003 0.83097 A83 1.57323 -0.00001 0.00000 -0.00002 -0.00002 1.57321 A84 2.29972 -0.00002 0.00000 -0.00052 -0.00052 2.29920 A85 2.27942 0.00000 0.00000 0.00013 0.00013 2.27956 A86 1.35550 0.00000 0.00000 0.00028 0.00028 1.35578 A87 1.58676 -0.00003 0.00000 -0.00044 -0.00044 1.58632 A88 2.19146 -0.00001 0.00000 -0.00033 -0.00033 2.19113 A89 1.86912 0.00004 0.00000 0.00024 0.00024 1.86936 A90 2.08054 -0.00002 0.00000 0.00010 0.00010 2.08064 A91 1.88397 -0.00001 0.00000 -0.00015 -0.00015 1.88382 A92 2.27463 0.00000 0.00000 0.00022 0.00022 2.27485 A93 2.12445 0.00001 0.00000 -0.00008 -0.00008 2.12438 A94 1.88397 -0.00001 0.00000 -0.00015 -0.00015 1.88382 A95 2.27463 0.00000 0.00000 0.00022 0.00022 2.27485 A96 2.12445 0.00001 0.00000 -0.00008 -0.00008 2.12438 A97 1.90733 -0.00007 0.00000 -0.00016 -0.00016 1.90717 D1 -0.03595 0.00000 0.00000 -0.00008 -0.00008 -0.03602 D2 3.11539 0.00000 0.00000 0.00000 0.00000 3.11538 D3 3.11809 0.00000 0.00000 -0.00008 -0.00008 3.11800 D4 -0.01376 0.00000 0.00000 -0.00001 -0.00001 -0.01378 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.12918 0.00000 0.00000 -0.00001 -0.00001 -3.12919 D7 3.12918 0.00000 0.00000 0.00001 0.00001 3.12919 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.03559 0.00000 0.00000 0.00008 0.00008 0.03567 D10 3.08081 0.00000 0.00000 0.00001 0.00001 3.08081 D11 1.98447 0.00000 0.00000 0.00027 0.00027 1.98474 D12 -3.11561 0.00000 0.00000 0.00000 0.00000 -3.11561 D13 -0.07040 0.00000 0.00000 -0.00006 -0.00006 -0.07046 D14 -1.16674 0.00000 0.00000 0.00019 0.00019 -1.16654 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.05201 0.00000 0.00000 -0.00005 -0.00005 3.05196 D17 2.25288 0.00000 0.00000 0.00027 0.00027 2.25315 D18 -3.05201 0.00000 0.00000 0.00005 0.00005 -3.05196 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.79913 0.00000 0.00000 0.00032 0.00032 -0.79882 D21 -2.25288 0.00000 0.00000 -0.00027 -0.00027 -2.25315 D22 0.79913 0.00000 0.00000 -0.00032 -0.00032 0.79882 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Maximum Force 0.000302 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.005774 0.000060 NO RMS Displacement 0.000868 0.000040 NO Predicted change in Energy=-7.197317D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.672021 -2.284482 -0.705603 2 6 0 1.640969 -1.688261 -1.407133 3 6 0 0.555400 -1.111462 -0.711219 4 6 0 0.555399 -1.111490 0.711178 5 6 0 1.640967 -1.688316 1.407071 6 6 0 2.672020 -2.284509 0.705519 7 6 0 -0.521698 -0.408784 -1.353384 8 6 0 -0.521700 -0.408838 1.353369 9 6 0 -1.810458 -0.381615 0.710542 10 6 0 -1.810457 -0.381588 -0.710558 11 6 0 -3.031816 -0.248961 -1.405036 12 1 0 -3.028919 -0.238284 -2.492253 13 6 0 -4.222230 -0.156606 -0.705259 14 6 0 -4.222231 -0.156634 0.705250 15 6 0 -3.031817 -0.249015 1.405025 16 1 0 3.495144 -2.746914 -1.242683 17 1 0 1.650277 -1.665334 -2.493255 18 1 0 1.650274 -1.665432 2.493194 19 1 0 3.495143 -2.746962 1.242582 20 1 0 -0.488428 -0.315330 2.437050 21 1 0 -5.162975 -0.081005 -1.243317 22 1 0 -5.162977 -0.081053 1.243310 23 1 0 -3.028922 -0.238380 2.492242 24 1 0 -0.488425 -0.315236 -2.437061 25 6 0 0.014487 1.642528 0.704007 26 6 0 0.014486 1.642554 -0.703944 27 1 0 -0.748225 2.081137 -1.332489 28 1 0 -0.748225 2.081086 1.332568 29 6 0 1.429966 1.696109 1.139949 30 6 0 1.429965 1.696152 -1.139885 31 8 0 2.234821 1.614270 0.000030 32 8 0 1.901996 1.774607 2.242374 33 8 0 1.901995 1.774691 -2.242307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382278 0.000000 3 C 2.419936 1.412605 0.000000 4 C 2.804152 2.449157 1.422397 0.000000 5 C 2.425258 2.814204 2.449157 1.412605 0.000000 6 C 1.411122 2.425258 2.804152 2.419937 1.382278 7 C 3.760014 2.513380 1.437454 2.432355 3.732886 8 C 4.237601 3.732885 2.432355 1.437453 2.513380 9 C 5.071389 4.254905 2.855059 2.475883 3.755656 10 C 4.869665 3.755656 2.475883 2.855060 4.254906 11 C 6.096417 4.889428 3.754118 4.253284 5.640442 12 H 6.315043 5.008769 4.096567 4.885877 6.254211 13 C 7.215162 6.100467 4.872118 5.073839 6.417567 14 C 7.351800 6.417566 5.073839 4.872118 6.100467 15 C 6.413396 5.640442 4.253284 3.754118 4.889428 16 H 1.086200 2.141438 3.405768 3.890281 3.402911 17 H 2.150117 1.086403 2.163604 3.431310 3.900405 18 H 3.414600 3.900405 3.431310 2.163604 1.086403 19 H 2.164912 3.402911 3.890281 3.405768 2.141438 20 H 4.872603 4.604022 3.411011 2.168428 2.735008 21 H 8.156691 6.993122 5.834791 6.130396 7.476740 22 H 8.369023 7.476740 6.130396 5.834791 6.993123 23 H 6.849342 6.254211 4.885877 4.096567 5.008770 24 H 4.106616 2.735008 2.168428 3.411012 4.604022 25 C 4.946807 4.265737 3.143233 2.806644 3.772832 26 C 4.741741 3.772831 2.806643 3.143234 4.265738 27 H 5.581191 4.463427 3.504012 4.008600 5.236622 28 H 5.908503 5.236620 4.008599 3.504013 4.463428 29 C 4.560029 4.241004 3.474787 2.971754 3.401501 30 C 4.192463 3.401499 2.971753 3.474788 4.241006 31 O 3.986142 3.638610 3.279626 3.279627 3.638613 32 O 5.075402 5.037707 4.343550 3.533757 3.571793 33 O 4.408093 3.571790 3.533755 4.343551 5.037709 6 7 8 9 10 6 C 0.000000 7 C 4.237601 0.000000 8 C 3.760014 2.706753 0.000000 9 C 4.869665 2.433399 1.440438 0.000000 10 C 5.071389 1.440439 2.433399 1.421100 0.000000 11 C 6.413396 2.515730 3.732966 2.446423 1.411243 12 H 6.849342 2.759030 4.593913 3.429736 2.163244 13 C 7.351800 3.765315 4.242109 2.805667 2.422250 14 C 7.215162 4.242110 3.765315 2.422250 2.805667 15 C 6.096418 3.732966 2.515730 1.411243 2.446423 16 H 2.164912 4.649100 5.323639 6.128552 5.833295 17 H 3.414600 2.756030 4.592688 4.887631 4.099109 18 H 2.150117 4.592688 2.756030 4.099109 4.887631 19 H 1.086200 5.323639 4.649100 5.833295 6.128552 20 H 4.106617 3.791731 1.088216 2.175542 3.414613 21 H 8.369023 4.654138 5.328385 3.891954 3.407867 22 H 8.156691 5.328385 4.654138 3.407867 3.891954 23 H 6.315043 4.593913 2.759030 2.163244 3.429736 24 H 4.872603 1.088216 3.791731 3.414613 2.175542 25 C 4.741741 2.954358 2.217492 2.725367 3.070580 26 C 4.946807 2.217488 2.954360 3.070579 2.725365 27 H 5.908504 2.500291 3.669485 3.371567 2.753207 28 H 5.581191 3.669483 2.500293 2.753208 3.371567 29 C 4.192464 3.802141 2.878428 3.873199 4.271011 30 C 4.560031 2.878424 3.802143 4.271012 3.873198 31 O 3.986143 3.677346 3.677350 4.566472 4.566471 32 O 4.408093 4.854994 3.381134 4.558302 5.210690 33 O 5.075404 3.381130 4.854996 5.210689 4.558300 11 12 13 14 15 11 C 0.000000 12 H 1.087273 0.000000 13 C 1.383946 2.150351 0.000000 14 C 2.424649 3.413896 1.410509 0.000000 15 C 2.810061 3.897293 2.424649 1.383946 0.000000 16 H 6.990518 7.100567 8.158210 8.370298 7.473358 17 H 5.011219 4.891967 6.321355 6.855141 6.254962 18 H 6.254962 6.984717 6.855141 6.321355 5.011220 19 H 7.473358 7.925014 8.370298 8.158210 6.990518 20 H 4.608129 5.545994 4.882681 4.118932 2.745596 21 H 2.143876 2.477654 1.086381 2.165094 3.403495 22 H 3.403495 4.305038 2.165094 1.086381 2.143876 23 H 3.897293 4.984494 3.413895 2.150351 1.087273 24 H 2.745597 2.542258 4.118932 4.882681 4.608129 25 C 4.160018 4.797484 4.813802 4.602908 3.653674 26 C 3.653671 3.999740 4.602907 4.813801 4.160018 27 H 3.263342 3.453452 4.179668 4.607463 4.258918 28 H 4.258918 5.020986 4.607464 4.179670 3.263344 29 C 5.492516 6.067654 6.227734 5.963971 4.874554 30 C 4.874552 5.045056 5.963969 6.227733 5.492517 31 O 5.760495 6.111497 6.732529 6.732530 5.760496 32 O 6.460722 7.126173 7.065711 6.602924 5.398029 33 O 5.398025 5.331834 6.602921 7.065710 6.460721 16 17 18 19 20 16 H 0.000000 17 H 2.477354 0.000000 18 H 4.304640 4.986449 0.000000 19 H 2.485265 4.304640 2.477354 0.000000 20 H 5.943222 5.541162 2.529817 4.817513 0.000000 21 H 9.059255 7.105832 7.930466 9.394149 5.954108 22 H 9.394149 7.930466 7.105832 9.059256 4.830249 23 H 7.925014 6.984717 4.891968 7.100567 2.542258 24 H 4.817512 2.529816 5.541162 5.943222 4.874111 25 C 5.930580 4.882647 4.101169 5.627847 2.662625 26 C 5.627846 4.101166 4.882649 5.930581 3.735248 27 H 6.428400 4.597416 5.867318 6.924428 4.474368 28 H 6.924427 5.867316 4.597417 6.428400 2.651450 29 C 5.448151 4.954594 3.630394 4.900650 3.067343 30 C 4.900649 3.630390 4.954598 5.448153 4.529984 31 O 4.706663 4.161005 4.161010 4.706665 4.132615 32 O 5.926879 5.858561 3.458344 4.897172 3.181174 33 O 4.897171 3.458339 5.858564 5.926881 5.654971 21 22 23 24 25 21 H 0.000000 22 H 2.486628 0.000000 23 H 4.305038 2.477654 0.000000 24 H 4.830249 5.954108 5.545995 0.000000 25 C 5.793855 5.483403 3.999742 3.735246 0.000000 26 C 5.483401 5.793854 4.797484 2.662622 1.407951 27 H 4.916587 5.549760 5.020986 2.651448 2.218428 28 H 5.549761 4.916589 3.453455 4.474367 1.081273 29 C 7.232217 6.829046 5.045059 4.529981 1.482058 30 C 6.829045 7.232217 6.067655 3.067339 2.325165 31 O 7.690726 7.690727 6.111499 4.132611 2.329435 32 O 8.093649 7.372614 5.331839 5.654968 2.438588 33 O 7.372611 8.093648 7.126174 3.181168 3.501560 26 27 28 29 30 26 C 0.000000 27 H 1.081273 0.000000 28 H 2.218428 2.665057 0.000000 29 C 2.325165 3.317486 2.220321 0.000000 30 C 1.482059 2.220321 3.317486 2.279834 0.000000 31 O 2.329435 3.300324 3.300324 1.397821 1.397821 32 O 3.501560 4.460636 2.818749 1.201797 3.415940 33 O 2.438588 2.818749 4.460637 3.415940 1.201797 31 32 33 31 O 0.000000 32 O 2.272572 0.000000 33 O 2.272572 4.484681 0.000000 Stoichiometry C18H12O3 Framework group C1[X(C18H12O3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663621 2.291056 -0.705603 2 6 0 -1.633920 1.692502 -1.407133 3 6 0 -0.549660 1.113247 -0.711219 4 6 0 -0.549659 1.113275 0.711178 5 6 0 -1.633919 1.692557 1.407071 6 6 0 -2.663620 2.291083 0.705519 7 6 0 0.525845 0.408133 -1.353384 8 6 0 0.525847 0.408187 1.353369 9 6 0 1.814540 0.378047 0.710543 10 6 0 1.814539 0.378020 -0.710558 11 6 0 3.035594 0.242628 -1.405036 12 1 0 3.032673 0.231958 -2.492253 13 6 0 4.225797 0.147580 -0.705259 14 6 0 4.225798 0.147607 0.705250 15 6 0 3.035595 0.242683 1.405025 16 1 0 -3.485695 2.755350 -1.242683 17 1 0 -1.643280 1.669596 -2.493255 18 1 0 -1.643277 1.669694 2.493194 19 1 0 -3.485694 2.755398 1.242582 20 1 0 0.492363 0.314755 2.437050 21 1 0 5.166368 0.069849 -1.243317 22 1 0 5.166369 0.069897 1.243310 23 1 0 3.032676 0.232055 2.492242 24 1 0 0.492360 0.314660 -2.437061 25 6 0 -0.014982 -1.641960 0.704007 26 6 0 -0.014982 -1.641986 -0.703944 27 1 0 0.746735 -2.082294 -1.332489 28 1 0 0.746735 -2.082244 1.332568 29 6 0 -1.430579 -1.692337 1.139949 30 6 0 -1.430579 -1.692379 -1.139885 31 8 0 -2.235247 -1.608676 0.000030 32 8 0 -1.902786 -1.769766 2.242374 33 8 0 -1.902785 -1.769850 -2.242307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5179705 0.2864935 0.2710970 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 339 basis functions, 636 primitive gaussians, 339 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1633.8425971294 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 339 RedAO= T NBF= 339 NBsUse= 339 1.00D-06 NBFU= 339 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=1680936761. SCF Done: E(RB3LYP) = -918.787638364 A.U. after 8 cycles Convg = 0.7983D-08 -V/T = 2.0093 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 0.000003261 0.000003895 -0.000002031 2 6 0.000002357 0.000002555 -0.000001400 3 6 0.000002128 0.000000752 0.000004618 4 6 0.000002126 0.000000751 -0.000004620 5 6 0.000002357 0.000002551 0.000001397 6 6 0.000003260 0.000003894 0.000002028 7 6 0.000000341 0.000000376 -0.000002352 8 6 0.000000340 0.000000370 0.000002351 9 6 -0.000001751 0.000001331 -0.000013132 10 6 -0.000001751 0.000001333 0.000013130 11 6 0.000002691 -0.000006304 -0.000003825 12 1 0.000000067 -0.000003588 0.000002586 13 6 -0.000002008 -0.000005825 -0.000001392 14 6 -0.000002008 -0.000005827 0.000001390 15 6 0.000002690 -0.000006307 0.000003822 16 1 0.000001832 0.000006551 0.000001376 17 1 0.000002337 0.000002921 0.000002704 18 1 0.000002336 0.000002915 -0.000002707 19 1 0.000001831 0.000006548 -0.000001380 20 1 0.000000215 0.000000682 -0.000002432 21 1 0.000002054 -0.000007233 0.000001319 22 1 0.000002053 -0.000007236 -0.000001322 23 1 0.000000066 -0.000003594 -0.000002588 24 1 0.000000217 0.000000689 0.000002432 25 6 -0.000003983 -0.000004302 0.000009427 26 6 -0.000003984 -0.000004307 -0.000009422 27 1 -0.000002106 0.000000003 -0.000000051 28 1 -0.000002106 -0.000000001 0.000000057 29 6 -0.000005231 0.000006458 0.000043207 30 6 -0.000005221 0.000006463 -0.000043188 31 8 0.000020081 0.000001122 -0.000000010 32 8 -0.000012246 0.000001179 -0.000018912 33 8 -0.000012245 0.000001184 0.000018918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043207 RMS 0.000008144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021166 RMS 0.000002539 Search for a saddle point. Step number 4 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01195 0.00111 0.00245 0.00556 0.00648 Eigenvalues --- 0.00672 0.00675 0.00779 0.00925 0.01011 Eigenvalues --- 0.01157 0.01289 0.01365 0.01375 0.01439 Eigenvalues --- 0.01529 0.01543 0.01591 0.01641 0.01726 Eigenvalues --- 0.01752 0.01829 0.01879 0.01919 0.02026 Eigenvalues --- 0.02129 0.02353 0.02390 0.02471 0.02527 Eigenvalues --- 0.02625 0.02645 0.02696 0.02916 0.03072 Eigenvalues --- 0.03484 0.05241 0.05343 0.06346 0.07016 Eigenvalues --- 0.09648 0.10125 0.10572 0.10778 0.11054 Eigenvalues --- 0.11989 0.12287 0.12351 0.12600 0.12774 Eigenvalues --- 0.12781 0.13086 0.13592 0.14072 0.16767 Eigenvalues --- 0.18344 0.19601 0.19616 0.20603 0.23759 Eigenvalues --- 0.25284 0.25461 0.26058 0.26241 0.26242 Eigenvalues --- 0.28081 0.28526 0.29474 0.31691 0.31865 Eigenvalues --- 0.33446 0.34248 0.35032 0.35664 0.37940 Eigenvalues --- 0.37976 0.38132 0.38428 0.38465 0.38669 Eigenvalues --- 0.38696 0.38780 0.39268 0.40584 0.40686 Eigenvalues --- 0.40839 0.47561 0.51952 0.52441 0.54319 Eigenvalues --- 0.54747 1.05602 1.07331 Eigenvectors required to have negative eigenvalues: R17 R21 R38 R37 R18 1 -0.34486 -0.34486 -0.25244 -0.25244 -0.17933 R22 R8 R11 R28 R25 1 -0.17933 -0.14840 -0.14840 -0.13561 -0.13561 RFO step: Lambda0=1.091744290D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002195 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 2.61213 0.00000 0.00000 -0.00001 -0.00001 2.61212 R2 2.66663 0.00000 0.00000 0.00000 0.00000 2.66664 R3 2.05262 0.00000 0.00000 -0.00001 -0.00001 2.05261 R4 2.66944 0.00000 0.00000 0.00000 0.00000 2.66944 R5 2.05301 0.00000 0.00000 -0.00001 -0.00001 2.05300 R6 2.68794 0.00000 0.00000 0.00000 0.00000 2.68794 R7 2.71639 0.00000 0.00000 -0.00001 -0.00001 2.71638 R8 5.30379 0.00000 0.00000 0.00004 0.00004 5.30383 R9 2.66944 0.00000 0.00000 0.00000 0.00000 2.66944 R10 2.71639 0.00000 0.00000 -0.00001 -0.00001 2.71638 R11 5.30379 0.00000 0.00000 0.00004 0.00004 5.30383 R12 2.61213 0.00000 0.00000 -0.00001 -0.00001 2.61212 R13 2.05301 0.00000 0.00000 -0.00001 -0.00001 2.05300 R14 2.05262 0.00000 0.00000 -0.00001 -0.00001 2.05261 R15 2.72203 0.00000 0.00000 -0.00001 -0.00001 2.72202 R16 2.05643 0.00000 0.00000 -0.00001 -0.00001 2.05642 R17 4.19045 0.00000 0.00000 0.00012 0.00012 4.19056 R18 4.72487 0.00000 0.00000 0.00007 0.00007 4.72494 R19 2.72203 0.00000 0.00000 -0.00001 -0.00001 2.72202 R20 2.05643 0.00000 0.00000 -0.00001 -0.00001 2.05642 R21 4.19045 0.00000 0.00000 0.00012 0.00012 4.19057 R22 4.72487 0.00000 0.00000 0.00007 0.00007 4.72494 R23 2.68549 -0.00001 0.00000 -0.00002 -0.00002 2.68547 R24 2.66686 0.00000 0.00000 0.00000 0.00000 2.66686 R25 5.15020 0.00000 0.00000 0.00006 0.00006 5.15026 R26 5.20281 0.00000 0.00000 0.00003 0.00003 5.20284 R27 2.66686 0.00000 0.00000 0.00000 0.00000 2.66686 R28 5.15019 0.00000 0.00000 0.00006 0.00006 5.15025 R29 5.20281 0.00000 0.00000 0.00003 0.00003 5.20284 R30 2.05465 0.00000 0.00000 -0.00001 -0.00001 2.05464 R31 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R32 2.66547 0.00000 0.00000 0.00000 0.00000 2.66548 R33 2.05296 0.00000 0.00000 -0.00001 -0.00001 2.05296 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R35 2.05296 0.00000 0.00000 -0.00001 -0.00001 2.05296 R36 2.05465 0.00000 0.00000 -0.00001 -0.00001 2.05464 R37 5.03163 0.00000 0.00000 0.00007 0.00007 5.03170 R38 5.03163 0.00000 0.00000 0.00007 0.00007 5.03169 R39 2.66064 0.00001 0.00000 0.00000 0.00000 2.66064 R40 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R41 2.80068 0.00000 0.00000 0.00000 0.00000 2.80068 R42 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R43 2.80068 0.00000 0.00000 0.00000 0.00000 2.80068 R44 2.64150 0.00002 0.00000 0.00007 0.00007 2.64157 R45 2.27107 -0.00002 0.00000 -0.00002 -0.00002 2.27104 R46 2.64150 0.00002 0.00000 0.00007 0.00007 2.64157 R47 2.27107 -0.00002 0.00000 -0.00002 -0.00002 2.27104 A1 2.10311 0.00000 0.00000 0.00000 0.00000 2.10311 A2 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A3 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A4 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A5 2.10609 0.00000 0.00000 0.00000 0.00000 2.10610 A6 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A7 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A8 2.15959 0.00000 0.00000 -0.00001 -0.00001 2.15958 A9 2.15322 0.00000 0.00000 -0.00002 -0.00002 2.15320 A10 2.03392 0.00000 0.00000 0.00001 0.00001 2.03393 A11 1.56822 0.00000 0.00000 0.00000 0.00000 1.56822 A12 2.08592 0.00000 0.00000 0.00000 0.00000 2.08592 A13 2.03392 0.00000 0.00000 0.00001 0.00001 2.03393 A14 1.56822 0.00000 0.00000 0.00000 0.00000 1.56822 A15 2.15959 0.00000 0.00000 -0.00001 -0.00001 2.15958 A16 2.15322 0.00000 0.00000 -0.00002 -0.00002 2.15320 A17 2.09361 0.00000 0.00000 0.00000 0.00000 2.09361 A18 2.08344 0.00000 0.00000 0.00000 0.00000 2.08344 A19 2.10609 0.00000 0.00000 0.00000 0.00000 2.10610 A20 2.10311 0.00000 0.00000 0.00000 0.00000 2.10311 A21 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A22 2.09201 0.00000 0.00000 0.00000 0.00000 2.09202 A23 2.07176 0.00000 0.00000 0.00001 0.00001 2.07177 A24 2.05329 0.00000 0.00000 0.00001 0.00001 2.05330 A25 2.15431 0.00000 0.00000 -0.00003 -0.00003 2.15428 A26 2.06025 0.00000 0.00000 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Maximum Force 0.000021 0.000015 NO RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000130 0.000060 NO RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-2.567123D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.672002 -2.284469 -0.705604 2 6 0 1.640953 -1.688250 -1.407133 3 6 0 0.555380 -1.111455 -0.711218 4 6 0 0.555379 -1.111483 0.711177 5 6 0 1.640951 -1.688305 1.407071 6 6 0 2.672001 -2.284497 0.705520 7 6 0 -0.521717 -0.408794 -1.353388 8 6 0 -0.521718 -0.408847 1.353373 9 6 0 -1.810464 -0.381578 0.710536 10 6 0 -1.810463 -0.381550 -0.710551 11 6 0 -3.031821 -0.248962 -1.405038 12 1 0 -3.028921 -0.238286 -2.492251 13 6 0 -4.222237 -0.156643 -0.705260 14 6 0 -4.222238 -0.156670 0.705251 15 6 0 -3.031822 -0.249017 1.405027 16 1 0 3.495126 -2.746896 -1.242680 17 1 0 1.650264 -1.665316 -2.493251 18 1 0 1.650261 -1.665414 2.493189 19 1 0 3.495125 -2.746945 1.242579 20 1 0 -0.488446 -0.315324 2.437049 21 1 0 -5.162983 -0.081074 -1.243315 22 1 0 -5.162984 -0.081122 1.243308 23 1 0 -3.028924 -0.238382 2.492240 24 1 0 -0.488443 -0.315229 -2.437060 25 6 0 0.014524 1.642569 0.704006 26 6 0 0.014524 1.642595 -0.703944 27 1 0 -0.748185 2.081172 -1.332495 28 1 0 -0.748185 2.081121 1.332574 29 6 0 1.429994 1.696099 1.139976 30 6 0 1.429994 1.696142 -1.139912 31 8 0 2.234876 1.614244 0.000030 32 8 0 1.902012 1.774562 2.242395 33 8 0 1.902011 1.774646 -2.242329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382275 0.000000 3 C 2.419935 1.412607 0.000000 4 C 2.804151 2.449157 1.422395 0.000000 5 C 2.425258 2.814204 2.449157 1.412607 0.000000 6 C 1.411124 2.425258 2.804151 2.419935 1.382275 7 C 3.760003 2.513371 1.437446 2.432352 3.732883 8 C 4.237593 3.732882 2.432351 1.437446 2.513371 9 C 5.071385 4.254902 2.855052 2.475878 3.755657 10 C 4.869663 3.755657 2.475878 2.855052 4.254902 11 C 6.096400 4.889413 3.754102 4.253270 5.640431 12 H 6.315022 5.008752 4.096549 4.885860 6.254196 13 C 7.215136 6.100446 4.872097 5.073818 6.417547 14 C 7.351775 6.417547 5.073818 4.872097 6.100446 15 C 6.413380 5.640430 4.253270 3.754102 4.889413 16 H 1.086197 2.141433 3.405764 3.890277 3.402905 17 H 2.150111 1.086400 2.163602 3.431306 3.900400 18 H 3.414596 3.900400 3.431306 2.163602 1.086400 19 H 2.164910 3.402905 3.890277 3.405764 2.141433 20 H 4.872600 4.604020 3.411009 2.168426 2.735007 21 H 8.156658 6.993096 5.834765 6.130370 7.476714 22 H 8.368991 7.476714 6.130370 5.834765 6.993096 23 H 6.849324 6.254196 4.885860 4.096549 5.008752 24 H 4.106611 2.735006 2.168426 3.411009 4.604020 25 C 4.946799 4.265739 3.143252 2.806667 3.772835 26 C 4.741733 3.772834 2.806666 3.143253 4.265741 27 H 5.581173 4.463417 3.504016 4.008605 5.236616 28 H 5.908488 5.236614 4.008604 3.504017 4.463417 29 C 4.560008 4.241000 3.474799 2.971757 3.401475 30 C 4.192430 3.401473 2.971755 3.474801 4.241003 31 O 3.986096 3.638587 3.279637 3.279638 3.638590 32 O 5.075364 5.037686 4.343541 3.533738 3.571746 33 O 4.408041 3.571743 3.533737 4.343542 5.037688 6 7 8 9 10 6 C 0.000000 7 C 4.237593 0.000000 8 C 3.760003 2.706761 0.000000 9 C 4.869663 2.433391 1.440433 0.000000 10 C 5.071385 1.440434 2.433391 1.421087 0.000000 11 C 6.413380 2.515718 3.732962 2.446416 1.411242 12 H 6.849324 2.759014 4.593907 3.429725 2.163242 13 C 7.351775 3.765303 4.242101 2.805660 2.422244 14 C 7.215136 4.242101 3.765302 2.422244 2.805660 15 C 6.096400 3.732963 2.515718 1.411243 2.446416 16 H 2.164909 4.649087 5.323627 6.128546 5.833293 17 H 3.414596 2.756018 4.592683 4.887624 4.099110 18 H 2.150111 4.592683 2.756018 4.099110 4.887624 19 H 1.086197 5.323628 4.649087 5.833293 6.128546 20 H 4.106611 3.791735 1.088213 2.175539 3.414602 21 H 8.368991 4.654124 5.328373 3.891943 3.407860 22 H 8.156658 5.328373 4.654124 3.407860 3.891943 23 H 6.315022 4.593907 2.759013 2.163242 3.429725 24 H 4.872600 1.088213 3.791735 3.414602 2.175539 25 C 4.741733 2.954406 2.217554 2.725399 3.070605 26 C 4.946800 2.217550 2.954408 3.070604 2.725397 27 H 5.908489 2.500330 3.669519 3.371579 2.753225 28 H 5.581173 3.669517 2.500332 2.753227 3.371580 29 C 4.192431 3.802185 2.878458 3.873207 4.271024 30 C 4.560009 2.878454 3.802188 4.271024 3.873205 31 O 3.986097 3.677393 3.677397 4.566497 4.566496 32 O 4.408041 4.855014 3.381140 4.558290 5.210680 33 O 5.075366 3.381136 4.855016 5.210680 4.558288 11 12 13 14 15 11 C 0.000000 12 H 1.087269 0.000000 13 C 1.383945 2.150350 0.000000 14 C 2.424651 3.413896 1.410511 0.000000 15 C 2.810065 3.897293 2.424651 1.383945 0.000000 16 H 6.990498 7.100545 8.158182 8.370270 7.473340 17 H 5.011205 4.891951 6.321335 6.855122 6.254950 18 H 6.254950 6.984701 6.855123 6.321335 5.011206 19 H 7.473340 7.924992 8.370270 8.158182 6.990499 20 H 4.608123 5.545985 4.882672 4.118920 2.745584 21 H 2.143874 2.477655 1.086377 2.165092 3.403493 22 H 3.403493 4.305035 2.165092 1.086377 2.143874 23 H 3.897293 4.984490 3.413896 2.150350 1.087269 24 H 2.745584 2.542243 4.118920 4.882673 4.608123 25 C 4.160069 4.797524 4.813870 4.602980 3.653732 26 C 3.653729 3.999789 4.602978 4.813870 4.160069 27 H 3.263400 3.453501 4.179746 4.607536 4.258967 28 H 4.258968 5.021025 4.607537 4.179748 3.263402 29 C 5.492554 6.067688 6.227782 5.964015 4.874580 30 C 4.874578 5.045072 5.964013 6.227782 5.492555 31 O 5.760542 6.111537 6.732592 6.732592 5.760544 32 O 6.460737 7.126186 7.065738 6.602947 5.398035 33 O 5.398031 5.331833 6.602944 7.065737 6.460737 16 17 18 19 20 16 H 0.000000 17 H 2.477349 0.000000 18 H 4.304632 4.986440 0.000000 19 H 2.485260 4.304632 2.477349 0.000000 20 H 5.943214 5.541156 2.529814 4.817507 0.000000 21 H 9.059220 7.105807 7.930441 9.394114 5.954095 22 H 9.394114 7.930441 7.105807 9.059220 4.830236 23 H 7.924992 6.984701 4.891952 7.100546 2.542242 24 H 4.817506 2.529813 5.541156 5.943214 4.874109 25 C 5.930564 4.882643 4.101166 5.627831 2.662661 26 C 5.627830 4.101163 4.882645 5.930565 3.735273 27 H 6.428374 4.597399 5.867308 6.924406 4.474385 28 H 6.924405 5.867306 4.597401 6.428374 2.651468 29 C 5.448122 4.954590 3.630355 4.900605 3.067350 30 C 4.900604 3.630350 4.954594 5.448123 4.530017 31 O 4.706602 4.160977 4.160982 4.706604 4.132647 32 O 5.926833 5.858539 3.458282 4.897108 3.181164 33 O 4.897107 3.458276 5.858543 5.926835 5.654983 21 22 23 24 25 21 H 0.000000 22 H 2.486623 0.000000 23 H 4.305035 2.477655 0.000000 24 H 4.830236 5.954096 5.545985 0.000000 25 C 5.793927 5.483480 3.999792 3.735271 0.000000 26 C 5.483478 5.793926 4.797524 2.662657 1.407950 27 H 4.916675 5.549840 5.021025 2.651465 2.218431 28 H 5.549841 4.916678 3.453504 4.474383 1.081273 29 C 7.232273 6.829096 5.045075 4.530014 1.482056 30 C 6.829095 7.232272 6.067690 3.067345 2.325179 31 O 7.690795 7.690796 6.111540 4.132643 2.329452 32 O 8.093683 7.372646 5.331838 5.654980 2.438580 33 O 7.372643 8.093682 7.126187 3.181158 3.501562 26 27 28 29 30 26 C 0.000000 27 H 1.081273 0.000000 28 H 2.218431 2.665069 0.000000 29 C 2.325179 3.317508 2.220315 0.000000 30 C 1.482056 2.220315 3.317508 2.279888 0.000000 31 O 2.329452 3.300348 3.300348 1.397859 1.397859 32 O 3.501562 4.460649 2.818740 1.201784 3.415985 33 O 2.438580 2.818740 4.460650 3.415985 1.201784 31 32 33 31 O 0.000000 32 O 2.272598 0.000000 33 O 2.272598 4.484724 0.000000 Stoichiometry C18H12O3 Framework group C1[X(C18H12O3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663574 2.291070 -0.705604 2 6 0 -1.633883 1.692507 -1.407133 3 6 0 -0.549625 1.113245 -0.711218 4 6 0 -0.549624 1.113272 0.711177 5 6 0 -1.633881 1.692562 1.407071 6 6 0 -2.663573 2.291098 0.705520 7 6 0 0.525870 0.408135 -1.353388 8 6 0 0.525872 0.408188 1.353373 9 6 0 1.814552 0.377988 0.710536 10 6 0 1.814551 0.377960 -0.710551 11 6 0 3.035604 0.242594 -1.405038 12 1 0 3.032680 0.231924 -2.492251 13 6 0 4.225808 0.147568 -0.705260 14 6 0 4.225809 0.147595 0.705251 15 6 0 3.035606 0.242649 1.405027 16 1 0 -3.485644 2.755368 -1.242680 17 1 0 -1.643247 1.669594 -2.493251 18 1 0 -1.643243 1.669692 2.493190 19 1 0 -3.485643 2.755417 1.242579 20 1 0 0.492387 0.314741 2.437049 21 1 0 5.166379 0.069858 -1.243315 22 1 0 5.166380 0.069906 1.243308 23 1 0 3.032683 0.232021 2.492240 24 1 0 0.492383 0.314646 -2.437060 25 6 0 -0.015036 -1.642003 0.704006 26 6 0 -0.015035 -1.642029 -0.703944 27 1 0 0.746674 -2.082339 -1.332495 28 1 0 0.746674 -2.082289 1.332574 29 6 0 -1.430624 -1.692313 1.139976 30 6 0 -1.430623 -1.692356 -1.139912 31 8 0 -2.235317 -1.608627 0.000030 32 8 0 -1.902818 -1.769702 2.242395 33 8 0 -1.902818 -1.769786 -2.242329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5179719 0.2864916 0.2710970 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 339 basis functions, 636 primitive gaussians, 339 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1633.8405781058 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 339 RedAO= T NBF= 339 NBsUse= 339 1.00D-06 NBFU= 339 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=1680936761. SCF Done: E(RB3LYP) = -918.787638359 A.U. after 6 cycles Convg = 0.3426D-08 -V/T = 2.0093 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 0.000002502 0.000004581 -0.000000497 2 6 0.000002967 0.000002349 0.000000218 3 6 0.000001245 0.000001263 0.000000822 4 6 0.000001244 0.000001261 -0.000000824 5 6 0.000002966 0.000002345 -0.000000221 6 6 0.000002502 0.000004580 0.000000494 7 6 0.000000167 -0.000000612 -0.000000226 8 6 0.000000166 -0.000000617 0.000000226 9 6 0.000000364 -0.000002363 -0.000001875 10 6 0.000000364 -0.000002361 0.000001873 11 6 -0.000000538 -0.000003789 0.000000001 12 1 0.000000066 -0.000004047 0.000000149 13 6 0.000000249 -0.000005657 -0.000000334 14 6 0.000000249 -0.000005659 0.000000332 15 6 -0.000000539 -0.000003792 -0.000000003 16 1 0.000003534 0.000005531 0.000000070 17 1 0.000002099 0.000002777 0.000000153 18 1 0.000002097 0.000002770 -0.000000156 19 1 0.000003533 0.000005528 -0.000000074 20 1 0.000000170 -0.000000424 -0.000000105 21 1 0.000000002 -0.000007066 0.000000071 22 1 0.000000001 -0.000007069 -0.000000073 23 1 0.000000064 -0.000004054 -0.000000151 24 1 0.000000172 -0.000000417 0.000000104 25 6 -0.000002410 0.000001110 0.000000124 26 6 -0.000002410 0.000001110 -0.000000118 27 1 -0.000003399 -0.000000918 0.000000074 28 1 -0.000003400 -0.000000922 -0.000000068 29 6 -0.000002287 0.000002664 0.000007189 30 6 -0.000002283 0.000002668 -0.000007178 31 8 0.000000404 0.000003236 -0.000000002 32 8 -0.000004930 0.000002994 -0.000004593 33 8 -0.000004929 0.000002999 0.000004599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007189 RMS 0.000002723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005041 RMS 0.000000451 Search for a saddle point. Step number 5 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01181 0.00111 0.00245 0.00563 0.00648 Eigenvalues --- 0.00675 0.00679 0.00851 0.01011 0.01065 Eigenvalues --- 0.01157 0.01308 0.01369 0.01375 0.01439 Eigenvalues --- 0.01529 0.01543 0.01591 0.01647 0.01726 Eigenvalues --- 0.01755 0.01829 0.01879 0.01919 0.02026 Eigenvalues --- 0.02129 0.02347 0.02390 0.02471 0.02527 Eigenvalues --- 0.02625 0.02647 0.02696 0.02915 0.03072 Eigenvalues --- 0.03484 0.05241 0.05343 0.06346 0.07016 Eigenvalues --- 0.09648 0.10125 0.10561 0.10778 0.11049 Eigenvalues --- 0.11978 0.12287 0.12351 0.12600 0.12774 Eigenvalues --- 0.12781 0.13080 0.13588 0.14054 0.16767 Eigenvalues --- 0.18344 0.19601 0.19616 0.20602 0.23728 Eigenvalues --- 0.25290 0.25462 0.26058 0.26234 0.26242 Eigenvalues --- 0.28017 0.28526 0.29441 0.31691 0.31877 Eigenvalues --- 0.33447 0.34248 0.35032 0.35653 0.37940 Eigenvalues --- 0.37972 0.38132 0.38411 0.38465 0.38651 Eigenvalues --- 0.38696 0.38780 0.39228 0.40584 0.40679 Eigenvalues --- 0.40839 0.47600 0.51952 0.52441 0.54289 Eigenvalues --- 0.54742 1.05330 1.07331 Eigenvectors required to have negative eigenvalues: R17 R21 R38 R37 R18 1 -0.34166 -0.34161 -0.25155 -0.25149 -0.17512 R22 R8 R11 D27 D46 1 -0.17508 -0.14910 -0.14907 -0.13355 0.13355 RFO step: Lambda0=1.818222569D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000193 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 2.61212 0.00000 0.00000 0.00000 0.00000 2.61212 R2 2.66664 0.00000 0.00000 0.00000 0.00000 2.66664 R3 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R4 2.66944 0.00000 0.00000 0.00000 0.00000 2.66944 R5 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R6 2.68794 0.00000 0.00000 0.00000 0.00000 2.68793 R7 2.71638 0.00000 0.00000 0.00000 0.00000 2.71638 R8 5.30383 0.00000 0.00000 -0.00001 -0.00001 5.30382 R9 2.66944 0.00000 0.00000 0.00000 0.00000 2.66944 R10 2.71638 0.00000 0.00000 0.00000 0.00000 2.71638 R11 5.30383 0.00000 0.00000 -0.00001 -0.00001 5.30382 R12 2.61212 0.00000 0.00000 0.00000 0.00000 2.61212 R13 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R14 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R15 2.72202 0.00000 0.00000 0.00000 0.00000 2.72203 R16 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R17 4.19056 0.00000 0.00000 -0.00001 -0.00001 4.19055 R18 4.72494 0.00000 0.00000 -0.00001 -0.00001 4.72493 R19 2.72202 0.00000 0.00000 0.00000 0.00000 2.72203 R20 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R21 4.19057 0.00000 0.00000 -0.00001 -0.00001 4.19055 R22 4.72494 0.00000 0.00000 -0.00001 -0.00001 4.72493 R23 2.68547 0.00000 0.00000 -0.00001 -0.00001 2.68546 R24 2.66686 0.00000 0.00000 0.00000 0.00000 2.66686 R25 5.15026 0.00000 0.00000 0.00000 0.00000 5.15025 R26 5.20284 0.00000 0.00000 0.00000 0.00000 5.20284 R27 2.66686 0.00000 0.00000 0.00000 0.00000 2.66686 R28 5.15025 0.00000 0.00000 0.00000 0.00000 5.15025 R29 5.20284 0.00000 0.00000 0.00000 0.00000 5.20284 R30 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R31 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R32 2.66548 0.00000 0.00000 0.00000 0.00000 2.66548 R33 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R35 2.05296 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.07540 D194 2.70835 0.00000 0.00000 0.00000 0.00000 2.70835 D195 -0.45154 0.00000 0.00000 0.00000 0.00000 -0.45155 D196 0.13982 0.00000 0.00000 0.00000 0.00000 0.13982 D197 -3.01817 0.00000 0.00000 0.00000 0.00000 -3.01817 D198 -0.13982 0.00000 0.00000 0.00000 0.00000 -0.13983 D199 3.01817 0.00000 0.00000 0.00000 0.00000 3.01817 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000002 0.000040 YES Predicted change in Energy=-5.363820D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3823 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4126 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4374 -DE/DX = 0.0 ! ! R8 R(3,26) 2.8067 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4126 -DE/DX = 0.0 ! ! R10 R(4,8) 1.4374 -DE/DX = 0.0 ! ! R11 R(4,25) 2.8067 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3823 -DE/DX = 0.0 ! ! R13 R(5,18) 1.0864 -DE/DX = 0.0 ! ! R14 R(6,19) 1.0862 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4404 -DE/DX = 0.0 ! ! R16 R(7,24) 1.0882 -DE/DX = 0.0 ! ! R17 R(7,26) 2.2175 -DE/DX = 0.0 ! ! R18 R(7,27) 2.5003 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4404 -DE/DX = 0.0 ! ! R20 R(8,20) 1.0882 -DE/DX = 0.0 ! ! R21 R(8,25) 2.2176 -DE/DX = 0.0 ! ! R22 R(8,28) 2.5003 -DE/DX = 0.0 ! ! R23 R(9,10) 1.4211 -DE/DX = 0.0 ! ! R24 R(9,15) 1.4112 -DE/DX = 0.0 ! ! R25 R(9,25) 2.7254 -DE/DX = 0.0 ! ! R26 R(9,28) 2.7532 -DE/DX = 0.0 ! ! R27 R(10,11) 1.4112 -DE/DX = 0.0 ! ! R28 R(10,26) 2.7254 -DE/DX = 0.0 ! ! R29 R(10,27) 2.7532 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0873 -DE/DX = 0.0 ! ! R31 R(11,13) 1.3839 -DE/DX = 0.0 ! ! R32 R(13,14) 1.4105 -DE/DX = 0.0 ! ! R33 R(13,21) 1.0864 -DE/DX = 0.0 ! ! R34 R(14,15) 1.3839 -DE/DX = 0.0 ! ! R35 R(14,22) 1.0864 -DE/DX = 0.0 ! ! R36 R(15,23) 1.0873 -DE/DX = 0.0 ! ! R37 R(20,25) 2.6627 -DE/DX = 0.0 ! ! R38 R(24,26) 2.6627 -DE/DX = 0.0 ! ! R39 R(25,26) 1.4079 -DE/DX = 0.0 ! ! R40 R(25,28) 1.0813 -DE/DX = 0.0 ! ! R41 R(25,29) 1.4821 -DE/DX = 0.0 ! ! R42 R(26,27) 1.0813 -DE/DX = 0.0 ! ! R43 R(26,30) 1.4821 -DE/DX = 0.0 ! ! R44 R(29,31) 1.3979 -DE/DX = 0.0 ! ! R45 R(29,32) 1.2018 -DE/DX = 0.0 ! ! R46 R(30,31) 1.3979 -DE/DX = 0.0 ! ! R47 R(30,33) 1.2018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4992 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.8637 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.6334 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9548 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6704 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.3725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5141 -DE/DX = 0.0 ! ! A8 A(2,3,7) 123.7348 -DE/DX = 0.0 ! ! A9 A(2,3,26) 123.3692 -DE/DX = 0.0 ! ! A10 A(4,3,7) 116.5355 -DE/DX = 0.0 ! ! A11 A(4,3,26) 89.8526 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.5141 -DE/DX = 0.0 ! ! A13 A(3,4,8) 116.5355 -DE/DX = 0.0 ! ! A14 A(3,4,25) 89.8525 -DE/DX = 0.0 ! ! A15 A(5,4,8) 123.7348 -DE/DX = 0.0 ! ! A16 A(5,4,25) 123.3693 -DE/DX = 0.0 ! ! A17 A(4,5,6) 119.9548 -DE/DX = 0.0 ! ! A18 A(4,5,18) 119.3725 -DE/DX = 0.0 ! ! A19 A(6,5,18) 120.6704 -DE/DX = 0.0 ! ! A20 A(1,6,5) 120.4992 -DE/DX = 0.0 ! ! A21 A(1,6,19) 119.6334 -DE/DX = 0.0 ! ! A22 A(5,6,19) 119.8637 -DE/DX = 0.0 ! ! A23 A(3,7,10) 118.7035 -DE/DX = 0.0 ! ! A24 A(3,7,24) 117.6453 -DE/DX = 0.0 ! ! A25 A(3,7,27) 123.4313 -DE/DX = 0.0 ! ! A26 A(10,7,24) 118.0439 -DE/DX = 0.0 ! ! A27 A(24,7,27) 85.7256 -DE/DX = 0.0 ! ! A28 A(4,8,9) 118.7036 -DE/DX = 0.0 ! ! A29 A(4,8,20) 117.6454 -DE/DX = 0.0 ! ! A30 A(4,8,28) 123.4312 -DE/DX = 0.0 ! ! A31 A(9,8,20) 118.0439 -DE/DX = 0.0 ! ! A32 A(20,8,28) 85.7256 -DE/DX = 0.0 ! ! A33 A(8,9,10) 116.5053 -DE/DX = 0.0 ! ! A34 A(8,9,15) 123.812 -DE/DX = 0.0 ! ! A35 A(10,9,15) 119.4795 -DE/DX = 0.0 ! ! A36 A(10,9,25) 89.8619 -DE/DX = 0.0 ! ! A37 A(10,9,28) 103.0566 -DE/DX = 0.0 ! ! A38 A(15,9,25) 120.7265 -DE/DX = 0.0 ! ! A39 A(15,9,28) 97.9734 -DE/DX = 0.0 ! ! A40 A(7,10,9) 116.5053 -DE/DX = 0.0 ! ! A41 A(7,10,11) 123.812 -DE/DX = 0.0 ! ! A42 A(9,10,11) 119.4795 -DE/DX = 0.0 ! ! A43 A(9,10,26) 89.8619 -DE/DX = 0.0 ! ! A44 A(9,10,27) 103.0566 -DE/DX = 0.0 ! ! A45 A(11,10,26) 120.7264 -DE/DX = 0.0 ! ! A46 A(11,10,27) 97.9733 -DE/DX = 0.0 ! ! A47 A(10,11,12) 119.3866 -DE/DX = 0.0 ! ! A48 A(10,11,13) 120.1233 -DE/DX = 0.0 ! ! A49 A(12,11,13) 120.481 -DE/DX = 0.0 ! ! A50 A(11,13,14) 120.3738 -DE/DX = 0.0 ! ! A51 A(11,13,21) 119.9381 -DE/DX = 0.0 ! ! A52 A(14,13,21) 119.6879 -DE/DX = 0.0 ! ! A53 A(13,14,15) 120.3738 -DE/DX = 0.0 ! ! A54 A(13,14,22) 119.6879 -DE/DX = 0.0 ! ! A55 A(15,14,22) 119.9381 -DE/DX = 0.0 ! ! A56 A(9,15,14) 120.1233 -DE/DX = 0.0 ! ! A57 A(9,15,23) 119.3866 -DE/DX = 0.0 ! ! A58 A(14,15,23) 120.481 -DE/DX = 0.0 ! ! A59 A(4,25,9) 53.1485 -DE/DX = 0.0 ! ! A60 A(4,25,20) 46.6233 -DE/DX = 0.0 ! ! A61 A(4,25,26) 90.1474 -DE/DX = 0.0 ! ! A62 A(4,25,28) 122.1697 -DE/DX = 0.0 ! ! A63 A(4,25,29) 81.4104 -DE/DX = 0.0 ! ! A64 A(8,25,26) 107.0285 -DE/DX = 0.0 ! ! A65 A(8,25,29) 100.2664 -DE/DX = 0.0 ! ! A66 A(9,25,20) 47.6106 -DE/DX = 0.0 ! ! A67 A(9,25,26) 90.1381 -DE/DX = 0.0 ! ! A68 A(9,25,29) 131.7328 -DE/DX = 0.0 ! ! A69 A(20,25,26) 130.6082 -DE/DX = 0.0 ! ! A70 A(20,25,28) 77.6798 -DE/DX = 0.0 ! ! A71 A(20,25,29) 90.8885 -DE/DX = 0.0 ! ! A72 A(26,25,28) 125.5431 -DE/DX = 0.0 ! ! A73 A(26,25,29) 107.1075 -DE/DX = 0.0 ! ! A74 A(28,25,29) 119.2115 -DE/DX = 0.0 ! ! A75 A(3,26,10) 53.1486 -DE/DX = 0.0 ! ! A76 A(3,26,24) 46.6233 -DE/DX = 0.0 ! ! A77 A(3,26,25) 90.1475 -DE/DX = 0.0 ! ! A78 A(3,26,27) 122.1698 -DE/DX = 0.0 ! ! A79 A(3,26,30) 81.4104 -DE/DX = 0.0 ! ! A80 A(7,26,25) 107.0286 -DE/DX = 0.0 ! ! A81 A(7,26,30) 100.2663 -DE/DX = 0.0 ! ! A82 A(10,26,24) 47.6106 -DE/DX = 0.0 ! ! A83 A(10,26,25) 90.1381 -DE/DX = 0.0 ! ! A84 A(10,26,30) 131.7328 -DE/DX = 0.0 ! ! A85 A(24,26,25) 130.6083 -DE/DX = 0.0 ! ! A86 A(24,26,27) 77.6799 -DE/DX = 0.0 ! ! A87 A(24,26,30) 90.8884 -DE/DX = 0.0 ! ! A88 A(25,26,27) 125.543 -DE/DX = 0.0 ! ! A89 A(25,26,30) 107.1075 -DE/DX = 0.0 ! ! A90 A(27,26,30) 119.2115 -DE/DX = 0.0 ! ! A91 A(25,29,31) 107.934 -DE/DX = 0.0 ! ! A92 A(25,29,32) 130.3398 -DE/DX = 0.0 ! ! A93 A(31,29,32) 121.718 -DE/DX = 0.0 ! ! A94 A(26,30,31) 107.934 -DE/DX = 0.0 ! ! A95 A(26,30,33) 130.3398 -DE/DX = 0.0 ! ! A96 A(31,30,33) 121.718 -DE/DX = 0.0 ! ! A97 A(29,31,30) 109.2722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.0642 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 178.4978 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 178.6484 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) -0.7895 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,19) -179.2889 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.289 -DE/DX = 0.0 ! ! D8 D(16,1,6,19) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.0438 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 176.5183 -DE/DX = 0.0 ! ! D11 D(1,2,3,26) 113.7161 -DE/DX = 0.0 ! ! D12 D(17,2,3,4) -178.5109 -DE/DX = 0.0 ! ! D13 D(17,2,3,7) -4.0365 -DE/DX = 0.0 ! ! D14 D(17,2,3,26) -66.8386 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,8) 174.8649 -DE/DX = 0.0 ! ! D17 D(2,3,4,25) 129.0941 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -174.8649 -DE/DX = 0.0 ! ! D19 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,25) -45.7708 -DE/DX = 0.0 ! ! D21 D(26,3,4,5) -129.0942 -DE/DX = 0.0 ! ! D22 D(26,3,4,8) 45.7708 -DE/DX = 0.0 ! ! D23 D(26,3,4,25) 0.0 -DE/DX = 0.0 ! ! D24 D(2,3,7,10) 152.7413 -DE/DX = 0.0 ! ! D25 D(2,3,7,24) -0.3726 -DE/DX = 0.0 ! ! D26 D(2,3,7,27) -104.5527 -DE/DX = 0.0 ! ! D27 D(4,3,7,10) -32.6329 -DE/DX = 0.0 ! ! D28 D(4,3,7,24) 174.2532 -DE/DX = 0.0 ! ! D29 D(4,3,7,27) 70.0731 -DE/DX = 0.0 ! ! D30 D(2,3,26,10) 143.9091 -DE/DX = 0.0 ! ! D31 D(2,3,26,24) 80.712 -DE/DX = 0.0 ! ! D32 D(2,3,26,25) -126.0288 -DE/DX = 0.0 ! ! D33 D(2,3,26,27) 100.47 -DE/DX = 0.0 ! ! D34 D(2,3,26,30) -18.7444 -DE/DX = 0.0 ! ! D35 D(4,3,26,10) -90.0621 -DE/DX = 0.0 ! ! D36 D(4,3,26,24) -153.2592 -DE/DX = 0.0 ! ! D37 D(4,3,26,25) 0.0001 -DE/DX = 0.0 ! ! D38 D(4,3,26,27) -133.5011 -DE/DX = 0.0 ! ! D39 D(4,3,26,30) 107.2844 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -2.0438 -DE/DX = 0.0 ! ! D41 D(3,4,5,18) 178.5109 -DE/DX = 0.0 ! ! D42 D(8,4,5,6) -176.5183 -DE/DX = 0.0 ! ! D43 D(8,4,5,18) 4.0364 -DE/DX = 0.0 ! ! D44 D(25,4,5,6) -113.716 -DE/DX = 0.0 ! ! D45 D(25,4,5,18) 66.8387 -DE/DX = 0.0 ! ! D46 D(3,4,8,9) 32.6329 -DE/DX = 0.0 ! ! D47 D(3,4,8,20) -174.2531 -DE/DX = 0.0 ! ! D48 D(3,4,8,28) -70.0731 -DE/DX = 0.0 ! ! D49 D(5,4,8,9) -152.7414 -DE/DX = 0.0 ! ! D50 D(5,4,8,20) 0.3727 -DE/DX = 0.0 ! ! D51 D(5,4,8,28) 104.5527 -DE/DX = 0.0 ! ! D52 D(3,4,25,9) 90.0621 -DE/DX = 0.0 ! ! D53 D(3,4,25,20) 153.2591 -DE/DX = 0.0 ! ! D54 D(3,4,25,26) 0.0001 -DE/DX = 0.0 ! ! D55 D(3,4,25,28) 133.5012 -DE/DX = 0.0 ! ! D56 D(3,4,25,29) -107.2843 -DE/DX = 0.0 ! ! D57 D(5,4,25,9) -143.9091 -DE/DX = 0.0 ! ! D58 D(5,4,25,20) -80.7121 -DE/DX = 0.0 ! ! D59 D(5,4,25,26) 126.0288 -DE/DX = 0.0 ! ! D60 D(5,4,25,28) -100.47 -DE/DX = 0.0 ! ! D61 D(5,4,25,29) 18.7445 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) 2.0642 -DE/DX = 0.0 ! ! D63 D(4,5,6,19) -178.6485 -DE/DX = 0.0 ! ! D64 D(18,5,6,1) -178.4978 -DE/DX = 0.0 ! ! D65 D(18,5,6,19) 0.7895 -DE/DX = 0.0 ! ! D66 D(3,7,10,9) 32.6233 -DE/DX = 0.0 ! ! D67 D(3,7,10,11) -152.5987 -DE/DX = 0.0 ! ! D68 D(24,7,10,9) -174.3698 -DE/DX = 0.0 ! ! D69 D(24,7,10,11) 0.4082 -DE/DX = 0.0 ! ! D70 D(4,8,9,10) -32.6232 -DE/DX = 0.0 ! ! D71 D(4,8,9,15) 152.5988 -DE/DX = 0.0 ! ! D72 D(20,8,9,10) 174.3698 -DE/DX = 0.0 ! ! D73 D(20,8,9,15) -0.4082 -DE/DX = 0.0 ! ! D74 D(8,9,10,7) 0.0 -DE/DX = 0.0 ! ! D75 D(8,9,10,11) -175.0166 -DE/DX = 0.0 ! ! D76 D(8,9,10,26) -49.1735 -DE/DX = 0.0 ! ! D77 D(8,9,10,27) -67.8789 -DE/DX = 0.0 ! ! D78 D(15,9,10,7) 175.0165 -DE/DX = 0.0 ! ! D79 D(15,9,10,11) 0.0 -DE/DX = 0.0 ! ! D80 D(15,9,10,26) 125.8431 -DE/DX = 0.0 ! ! D81 D(15,9,10,27) 107.1377 -DE/DX = 0.0 ! ! D82 D(25,9,10,7) 49.1735 -DE/DX = 0.0 ! ! D83 D(25,9,10,11) -125.8431 -DE/DX = 0.0 ! ! D84 D(25,9,10,26) 0.0 -DE/DX = 0.0 ! ! D85 D(25,9,10,27) -18.7054 -DE/DX = 0.0 ! ! D86 D(28,9,10,7) 67.8788 -DE/DX = 0.0 ! ! D87 D(28,9,10,11) -107.1377 -DE/DX = 0.0 ! ! D88 D(28,9,10,26) 18.7054 -DE/DX = 0.0 ! ! D89 D(28,9,10,27) 0.0 -DE/DX = 0.0 ! ! D90 D(8,9,15,14) 176.3869 -DE/DX = 0.0 ! ! D91 D(8,9,15,23) -4.7089 -DE/DX = 0.0 ! ! D92 D(10,9,15,14) 1.7554 -DE/DX = 0.0 ! ! D93 D(10,9,15,23) -179.3404 -DE/DX = 0.0 ! ! D94 D(25,9,15,14) 111.1931 -DE/DX = 0.0 ! ! D95 D(25,9,15,23) -69.9027 -DE/DX = 0.0 ! ! D96 D(28,9,15,14) 111.7069 -DE/DX = 0.0 ! ! D97 D(28,9,15,23) -69.3889 -DE/DX = 0.0 ! ! D98 D(10,9,25,4) -90.0808 -DE/DX = 0.0 ! ! D99 D(10,9,25,20) -151.5298 -DE/DX = 0.0 ! ! D100 D(10,9,25,26) 0.0 -DE/DX = 0.0 ! ! D101 D(10,9,25,29) -113.3494 -DE/DX = 0.0 ! ! D102 D(15,9,25,4) 145.096 -DE/DX = 0.0 ! ! D103 D(15,9,25,20) 83.647 -DE/DX = 0.0 ! ! D104 D(15,9,25,26) -124.8233 -DE/DX = 0.0 ! ! D105 D(15,9,25,29) 121.8273 -DE/DX = 0.0 ! ! D106 D(25,9,28,8) -57.3937 -DE/DX = 0.0 ! ! D107 D(7,10,11,12) 4.709 -DE/DX = 0.0 ! ! D108 D(7,10,11,13) -176.3868 -DE/DX = 0.0 ! ! D109 D(9,10,11,12) 179.3404 -DE/DX = 0.0 ! ! D110 D(9,10,11,13) -1.7554 -DE/DX = 0.0 ! ! D111 D(26,10,11,12) 69.9026 -DE/DX = 0.0 ! ! D112 D(26,10,11,13) -111.1931 -DE/DX = 0.0 ! ! D113 D(27,10,11,12) 69.3889 -DE/DX = 0.0 ! ! D114 D(27,10,11,13) -111.7069 -DE/DX = 0.0 ! ! D115 D(9,10,26,3) 90.0807 -DE/DX = 0.0 ! ! D116 D(9,10,26,24) 151.5298 -DE/DX = 0.0 ! ! D117 D(9,10,26,25) 0.0 -DE/DX = 0.0 ! ! D118 D(9,10,26,30) 113.3495 -DE/DX = 0.0 ! ! D119 D(11,10,26,3) -145.096 -DE/DX = 0.0 ! ! D120 D(11,10,26,24) -83.6469 -DE/DX = 0.0 ! ! D121 D(11,10,26,25) 124.8233 -DE/DX = 0.0 ! ! D122 D(11,10,26,30) -121.8272 -DE/DX = 0.0 ! ! D123 D(26,10,27,7) 57.3936 -DE/DX = 0.0 ! ! D124 D(10,11,13,14) 1.7712 -DE/DX = 0.0 ! ! D125 D(10,11,13,21) -178.386 -DE/DX = 0.0 ! ! D126 D(12,11,13,14) -179.3367 -DE/DX = 0.0 ! ! D127 D(12,11,13,21) 0.5061 -DE/DX = 0.0 ! ! D128 D(11,13,14,15) 0.0 -DE/DX = 0.0 ! ! D129 D(11,13,14,22) 179.8431 -DE/DX = 0.0 ! ! D130 D(21,13,14,15) -179.8431 -DE/DX = 0.0 ! ! D131 D(21,13,14,22) 0.0 -DE/DX = 0.0 ! ! D132 D(13,14,15,9) -1.7712 -DE/DX = 0.0 ! ! D133 D(13,14,15,23) 179.3367 -DE/DX = 0.0 ! ! D134 D(22,14,15,9) 178.386 -DE/DX = 0.0 ! ! D135 D(22,14,15,23) -0.5061 -DE/DX = 0.0 ! ! D136 D(4,25,26,3) 0.0 -DE/DX = 0.0 ! ! D137 D(4,25,26,7) 25.7601 -DE/DX = 0.0 ! ! D138 D(4,25,26,10) 53.1487 -DE/DX = 0.0 ! ! D139 D(4,25,26,24) 25.5182 -DE/DX = 0.0 ! ! D140 D(4,25,26,27) 131.0099 -DE/DX = 0.0 ! ! D141 D(4,25,26,30) -81.0555 -DE/DX = 0.0 ! ! D142 D(8,25,26,3) -25.7601 -DE/DX = 0.0 ! ! D143 D(8,25,26,7) 0.0 -DE/DX = 0.0 ! ! D144 D(8,25,26,10) 27.3886 -DE/DX = 0.0 ! ! D145 D(8,25,26,24) -0.242 -DE/DX = 0.0 ! ! D146 D(8,25,26,27) 105.2498 -DE/DX = 0.0 ! ! D147 D(8,25,26,30) -106.8156 -DE/DX = 0.0 ! ! D148 D(9,25,26,3) -53.1488 -DE/DX = 0.0 ! ! D149 D(9,25,26,7) -27.3887 -DE/DX = 0.0 ! ! D150 D(9,25,26,10) 0.0 -DE/DX = 0.0 ! ! D151 D(9,25,26,24) -27.6306 -DE/DX = 0.0 ! ! D152 D(9,25,26,27) 77.8612 -DE/DX = 0.0 ! ! D153 D(9,25,26,30) -134.2042 -DE/DX = 0.0 ! ! D154 D(20,25,26,3) -25.5183 -DE/DX = 0.0 ! ! D155 D(20,25,26,7) 0.2418 -DE/DX = 0.0 ! ! D156 D(20,25,26,10) 27.6305 -DE/DX = 0.0 ! ! D157 D(20,25,26,24) -0.0001 -DE/DX = 0.0 ! ! D158 D(20,25,26,27) 105.4917 -DE/DX = 0.0 ! ! D159 D(20,25,26,30) -106.5737 -DE/DX = 0.0 ! ! D160 D(28,25,26,3) -131.0099 -DE/DX = 0.0 ! ! D161 D(28,25,26,7) -105.2498 -DE/DX = 0.0 ! ! D162 D(28,25,26,10) -77.8611 -DE/DX = 0.0 ! ! D163 D(28,25,26,24) -105.4917 -DE/DX = 0.0 ! ! D164 D(28,25,26,27) 0.0001 -DE/DX = 0.0 ! ! D165 D(28,25,26,30) 147.9347 -DE/DX = 0.0 ! ! D166 D(29,25,26,3) 81.0554 -DE/DX = 0.0 ! ! D167 D(29,25,26,7) 106.8155 -DE/DX = 0.0 ! ! D168 D(29,25,26,10) 134.2042 -DE/DX = 0.0 ! ! D169 D(29,25,26,24) 106.5736 -DE/DX = 0.0 ! ! D170 D(29,25,26,27) -147.9346 -DE/DX = 0.0 ! ! D171 D(29,25,26,30) 0.0 -DE/DX = 0.0 ! ! D172 D(4,25,29,31) 82.6503 -DE/DX = 0.0 ! ! D173 D(4,25,29,32) -96.3009 -DE/DX = 0.0 ! ! D174 D(8,25,29,31) 106.6979 -DE/DX = 0.0 ! ! D175 D(8,25,29,32) -72.2532 -DE/DX = 0.0 ! ! D176 D(9,25,29,31) 101.2948 -DE/DX = 0.0 ! ! D177 D(9,25,29,32) -77.6563 -DE/DX = 0.0 ! ! D178 D(20,25,29,31) 128.4628 -DE/DX = 0.0 ! ! D179 D(20,25,29,32) -50.4884 -DE/DX = 0.0 ! ! D180 D(26,25,29,31) -4.8412 -DE/DX = 0.0 ! ! D181 D(26,25,29,32) 176.2076 -DE/DX = 0.0 ! ! D182 D(28,25,29,31) -155.1773 -DE/DX = 0.0 ! ! D183 D(28,25,29,32) 25.8715 -DE/DX = 0.0 ! ! D184 D(3,26,30,31) -82.6503 -DE/DX = 0.0 ! ! D185 D(3,26,30,33) 96.3009 -DE/DX = 0.0 ! ! D186 D(7,26,30,31) -106.698 -DE/DX = 0.0 ! ! D187 D(7,26,30,33) 72.2532 -DE/DX = 0.0 ! ! D188 D(10,26,30,31) -101.2949 -DE/DX = 0.0 ! ! D189 D(10,26,30,33) 77.6562 -DE/DX = 0.0 ! ! D190 D(24,26,30,31) -128.4628 -DE/DX = 0.0 ! ! D191 D(24,26,30,33) 50.4883 -DE/DX = 0.0 ! ! D192 D(25,26,30,31) 4.8413 -DE/DX = 0.0 ! ! D193 D(25,26,30,33) -176.2076 -DE/DX = 0.0 ! ! D194 D(27,26,30,31) 155.1773 -DE/DX = 0.0 ! ! D195 D(27,26,30,33) -25.8716 -DE/DX = 0.0 ! ! D196 D(25,29,31,30) 8.0112 -DE/DX = 0.0 ! ! D197 D(32,29,31,30) -172.9286 -DE/DX = 0.0 ! ! D198 D(26,30,31,29) -8.0112 -DE/DX = 0.0 ! ! D199 D(33,30,31,29) 172.9286 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.672002 -2.284469 -0.705604 2 6 0 1.640953 -1.688250 -1.407133 3 6 0 0.555380 -1.111455 -0.711218 4 6 0 0.555379 -1.111483 0.711177 5 6 0 1.640951 -1.688305 1.407071 6 6 0 2.672001 -2.284497 0.705520 7 6 0 -0.521717 -0.408794 -1.353388 8 6 0 -0.521718 -0.408847 1.353373 9 6 0 -1.810464 -0.381578 0.710536 10 6 0 -1.810463 -0.381550 -0.710551 11 6 0 -3.031821 -0.248962 -1.405038 12 1 0 -3.028921 -0.238286 -2.492251 13 6 0 -4.222237 -0.156643 -0.705260 14 6 0 -4.222238 -0.156670 0.705251 15 6 0 -3.031822 -0.249017 1.405027 16 1 0 3.495126 -2.746896 -1.242680 17 1 0 1.650264 -1.665316 -2.493251 18 1 0 1.650261 -1.665414 2.493189 19 1 0 3.495125 -2.746945 1.242579 20 1 0 -0.488446 -0.315324 2.437049 21 1 0 -5.162983 -0.081074 -1.243315 22 1 0 -5.162984 -0.081122 1.243308 23 1 0 -3.028924 -0.238382 2.492240 24 1 0 -0.488443 -0.315229 -2.437060 25 6 0 0.014524 1.642569 0.704006 26 6 0 0.014524 1.642595 -0.703944 27 1 0 -0.748185 2.081172 -1.332495 28 1 0 -0.748185 2.081121 1.332574 29 6 0 1.429994 1.696099 1.139976 30 6 0 1.429994 1.696142 -1.139912 31 8 0 2.234876 1.614244 0.000030 32 8 0 1.902012 1.774562 2.242395 33 8 0 1.902011 1.774646 -2.242329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382275 0.000000 3 C 2.419935 1.412607 0.000000 4 C 2.804151 2.449157 1.422395 0.000000 5 C 2.425258 2.814204 2.449157 1.412607 0.000000 6 C 1.411124 2.425258 2.804151 2.419935 1.382275 7 C 3.760003 2.513371 1.437446 2.432352 3.732883 8 C 4.237593 3.732882 2.432351 1.437446 2.513371 9 C 5.071385 4.254902 2.855052 2.475878 3.755657 10 C 4.869663 3.755657 2.475878 2.855052 4.254902 11 C 6.096400 4.889413 3.754102 4.253270 5.640431 12 H 6.315022 5.008752 4.096549 4.885860 6.254196 13 C 7.215136 6.100446 4.872097 5.073818 6.417547 14 C 7.351775 6.417547 5.073818 4.872097 6.100446 15 C 6.413380 5.640430 4.253270 3.754102 4.889413 16 H 1.086197 2.141433 3.405764 3.890277 3.402905 17 H 2.150111 1.086400 2.163602 3.431306 3.900400 18 H 3.414596 3.900400 3.431306 2.163602 1.086400 19 H 2.164910 3.402905 3.890277 3.405764 2.141433 20 H 4.872600 4.604020 3.411009 2.168426 2.735007 21 H 8.156658 6.993096 5.834765 6.130370 7.476714 22 H 8.368991 7.476714 6.130370 5.834765 6.993096 23 H 6.849324 6.254196 4.885860 4.096549 5.008752 24 H 4.106611 2.735006 2.168426 3.411009 4.604020 25 C 4.946799 4.265739 3.143252 2.806667 3.772835 26 C 4.741733 3.772834 2.806666 3.143253 4.265741 27 H 5.581173 4.463417 3.504016 4.008605 5.236616 28 H 5.908488 5.236614 4.008604 3.504017 4.463417 29 C 4.560008 4.241000 3.474799 2.971757 3.401475 30 C 4.192430 3.401473 2.971755 3.474801 4.241003 31 O 3.986096 3.638587 3.279637 3.279638 3.638590 32 O 5.075364 5.037686 4.343541 3.533738 3.571746 33 O 4.408041 3.571743 3.533737 4.343542 5.037688 6 7 8 9 10 6 C 0.000000 7 C 4.237593 0.000000 8 C 3.760003 2.706761 0.000000 9 C 4.869663 2.433391 1.440433 0.000000 10 C 5.071385 1.440434 2.433391 1.421087 0.000000 11 C 6.413380 2.515718 3.732962 2.446416 1.411242 12 H 6.849324 2.759014 4.593907 3.429725 2.163242 13 C 7.351775 3.765303 4.242101 2.805660 2.422244 14 C 7.215136 4.242101 3.765302 2.422244 2.805660 15 C 6.096400 3.732963 2.515718 1.411243 2.446416 16 H 2.164909 4.649087 5.323627 6.128546 5.833293 17 H 3.414596 2.756018 4.592683 4.887624 4.099110 18 H 2.150111 4.592683 2.756018 4.099110 4.887624 19 H 1.086197 5.323628 4.649087 5.833293 6.128546 20 H 4.106611 3.791735 1.088213 2.175539 3.414602 21 H 8.368991 4.654124 5.328373 3.891943 3.407860 22 H 8.156658 5.328373 4.654124 3.407860 3.891943 23 H 6.315022 4.593907 2.759013 2.163242 3.429725 24 H 4.872600 1.088213 3.791735 3.414602 2.175539 25 C 4.741733 2.954406 2.217554 2.725399 3.070605 26 C 4.946800 2.217550 2.954408 3.070604 2.725397 27 H 5.908489 2.500330 3.669519 3.371579 2.753225 28 H 5.581173 3.669517 2.500332 2.753227 3.371580 29 C 4.192431 3.802185 2.878458 3.873207 4.271024 30 C 4.560009 2.878454 3.802188 4.271024 3.873205 31 O 3.986097 3.677393 3.677397 4.566497 4.566496 32 O 4.408041 4.855014 3.381140 4.558290 5.210680 33 O 5.075366 3.381136 4.855016 5.210680 4.558288 11 12 13 14 15 11 C 0.000000 12 H 1.087269 0.000000 13 C 1.383945 2.150350 0.000000 14 C 2.424651 3.413896 1.410511 0.000000 15 C 2.810065 3.897293 2.424651 1.383945 0.000000 16 H 6.990498 7.100545 8.158182 8.370270 7.473340 17 H 5.011205 4.891951 6.321335 6.855122 6.254950 18 H 6.254950 6.984701 6.855123 6.321335 5.011206 19 H 7.473340 7.924992 8.370270 8.158182 6.990499 20 H 4.608123 5.545985 4.882672 4.118920 2.745584 21 H 2.143874 2.477655 1.086377 2.165092 3.403493 22 H 3.403493 4.305035 2.165092 1.086377 2.143874 23 H 3.897293 4.984490 3.413896 2.150350 1.087269 24 H 2.745584 2.542243 4.118920 4.882673 4.608123 25 C 4.160069 4.797524 4.813870 4.602980 3.653732 26 C 3.653729 3.999789 4.602978 4.813870 4.160069 27 H 3.263400 3.453501 4.179746 4.607536 4.258967 28 H 4.258968 5.021025 4.607537 4.179748 3.263402 29 C 5.492554 6.067688 6.227782 5.964015 4.874580 30 C 4.874578 5.045072 5.964013 6.227782 5.492555 31 O 5.760542 6.111537 6.732592 6.732592 5.760544 32 O 6.460737 7.126186 7.065738 6.602947 5.398035 33 O 5.398031 5.331833 6.602944 7.065737 6.460737 16 17 18 19 20 16 H 0.000000 17 H 2.477349 0.000000 18 H 4.304632 4.986440 0.000000 19 H 2.485260 4.304632 2.477349 0.000000 20 H 5.943214 5.541156 2.529814 4.817507 0.000000 21 H 9.059220 7.105807 7.930441 9.394114 5.954095 22 H 9.394114 7.930441 7.105807 9.059220 4.830236 23 H 7.924992 6.984701 4.891952 7.100546 2.542242 24 H 4.817506 2.529813 5.541156 5.943214 4.874109 25 C 5.930564 4.882643 4.101166 5.627831 2.662661 26 C 5.627830 4.101163 4.882645 5.930565 3.735273 27 H 6.428374 4.597399 5.867308 6.924406 4.474385 28 H 6.924405 5.867306 4.597401 6.428374 2.651468 29 C 5.448122 4.954590 3.630355 4.900605 3.067350 30 C 4.900604 3.630350 4.954594 5.448123 4.530017 31 O 4.706602 4.160977 4.160982 4.706604 4.132647 32 O 5.926833 5.858539 3.458282 4.897108 3.181164 33 O 4.897107 3.458276 5.858543 5.926835 5.654983 21 22 23 24 25 21 H 0.000000 22 H 2.486623 0.000000 23 H 4.305035 2.477655 0.000000 24 H 4.830236 5.954096 5.545985 0.000000 25 C 5.793927 5.483480 3.999792 3.735271 0.000000 26 C 5.483478 5.793926 4.797524 2.662657 1.407950 27 H 4.916675 5.549840 5.021025 2.651465 2.218431 28 H 5.549841 4.916678 3.453504 4.474383 1.081273 29 C 7.232273 6.829096 5.045075 4.530014 1.482056 30 C 6.829095 7.232272 6.067690 3.067345 2.325179 31 O 7.690795 7.690796 6.111540 4.132643 2.329452 32 O 8.093683 7.372646 5.331838 5.654980 2.438580 33 O 7.372643 8.093682 7.126187 3.181158 3.501562 26 27 28 29 30 26 C 0.000000 27 H 1.081273 0.000000 28 H 2.218431 2.665069 0.000000 29 C 2.325179 3.317508 2.220315 0.000000 30 C 1.482056 2.220315 3.317508 2.279888 0.000000 31 O 2.329452 3.300348 3.300348 1.397859 1.397859 32 O 3.501562 4.460649 2.818740 1.201784 3.415985 33 O 2.438580 2.818740 4.460650 3.415985 1.201784 31 32 33 31 O 0.000000 32 O 2.272598 0.000000 33 O 2.272598 4.484724 0.000000 Stoichiometry C18H12O3 Framework group C1[X(C18H12O3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663574 2.291070 -0.705604 2 6 0 -1.633883 1.692507 -1.407133 3 6 0 -0.549625 1.113245 -0.711218 4 6 0 -0.549624 1.113272 0.711177 5 6 0 -1.633881 1.692562 1.407071 6 6 0 -2.663573 2.291098 0.705520 7 6 0 0.525870 0.408135 -1.353388 8 6 0 0.525872 0.408188 1.353373 9 6 0 1.814552 0.377988 0.710536 10 6 0 1.814551 0.377960 -0.710551 11 6 0 3.035604 0.242594 -1.405038 12 1 0 3.032680 0.231924 -2.492251 13 6 0 4.225808 0.147568 -0.705260 14 6 0 4.225809 0.147595 0.705251 15 6 0 3.035606 0.242649 1.405027 16 1 0 -3.485644 2.755368 -1.242680 17 1 0 -1.643247 1.669594 -2.493251 18 1 0 -1.643243 1.669692 2.493190 19 1 0 -3.485643 2.755417 1.242579 20 1 0 0.492387 0.314741 2.437049 21 1 0 5.166379 0.069858 -1.243315 22 1 0 5.166380 0.069906 1.243308 23 1 0 3.032683 0.232021 2.492240 24 1 0 0.492383 0.314646 -2.437060 25 6 0 -0.015036 -1.642003 0.704006 26 6 0 -0.015035 -1.642029 -0.703944 27 1 0 0.746674 -2.082339 -1.332495 28 1 0 0.746674 -2.082289 1.332574 29 6 0 -1.430624 -1.692313 1.139976 30 6 0 -1.430623 -1.692356 -1.139912 31 8 0 -2.235317 -1.608627 0.000030 32 8 0 -1.902818 -1.769702 2.242395 33 8 0 -1.902818 -1.769786 -2.242329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5179719 0.2864916 0.2710970 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19967 -19.14585 -19.14585 -10.32267 -10.32265 Alpha occ. eigenvalues -- -10.23353 -10.23350 -10.22374 -10.22323 -10.21736 Alpha occ. eigenvalues -- -10.21690 -10.21376 -10.21331 -10.20967 -10.20963 Alpha occ. eigenvalues -- -10.20888 -10.20845 -10.20253 -10.20249 -10.20162 Alpha occ. eigenvalues -- -10.20117 -1.12049 -1.05628 -1.01785 -0.90425 Alpha occ. eigenvalues -- -0.86591 -0.82731 -0.80434 -0.79999 -0.76392 Alpha occ. eigenvalues -- -0.75579 -0.71922 -0.68099 -0.66535 -0.62509 Alpha occ. eigenvalues -- -0.61962 -0.61337 -0.60877 -0.56889 -0.55680 Alpha occ. eigenvalues -- -0.53350 -0.52171 -0.49269 -0.48251 -0.47899 Alpha occ. eigenvalues -- -0.47467 -0.46833 -0.45932 -0.45586 -0.43864 Alpha occ. eigenvalues -- -0.43629 -0.43034 -0.42532 -0.42294 -0.41872 Alpha occ. eigenvalues -- -0.40440 -0.39840 -0.38944 -0.38721 -0.37225 Alpha occ. eigenvalues -- -0.36225 -0.35100 -0.34521 -0.33752 -0.31344 Alpha occ. eigenvalues -- -0.31091 -0.29536 -0.27144 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0.64429 Alpha virt. eigenvalues -- 0.66190 0.67229 0.68760 0.69515 0.73261 Alpha virt. eigenvalues -- 0.73550 0.75184 0.77047 0.77055 0.78055 Alpha virt. eigenvalues -- 0.79369 0.80176 0.80566 0.80568 0.81422 Alpha virt. eigenvalues -- 0.82281 0.82467 0.82839 0.83146 0.84099 Alpha virt. eigenvalues -- 0.84256 0.84827 0.84905 0.87741 0.88355 Alpha virt. eigenvalues -- 0.90032 0.90831 0.91069 0.91439 0.93726 Alpha virt. eigenvalues -- 0.95080 0.97219 0.97349 0.97861 0.99007 Alpha virt. eigenvalues -- 1.00080 1.01996 1.03145 1.03264 1.05236 Alpha virt. eigenvalues -- 1.05491 1.05735 1.06855 1.10677 1.11354 Alpha virt. eigenvalues -- 1.12574 1.12989 1.14686 1.16736 1.17020 Alpha virt. eigenvalues -- 1.17973 1.19608 1.20922 1.21962 1.24796 Alpha virt. eigenvalues -- 1.27286 1.28186 1.30167 1.33184 1.35135 Alpha virt. eigenvalues -- 1.36553 1.37711 1.39104 1.40431 1.41645 Alpha virt. eigenvalues -- 1.42050 1.43339 1.44326 1.44785 1.45934 Alpha virt. eigenvalues -- 1.47078 1.48365 1.48428 1.49372 1.50785 Alpha virt. eigenvalues -- 1.52053 1.52476 1.52959 1.53971 1.59256 Alpha virt. eigenvalues -- 1.64732 1.65736 1.70595 1.72212 1.73495 Alpha virt. eigenvalues -- 1.74591 1.77097 1.77438 1.77952 1.78547 Alpha virt. eigenvalues -- 1.80352 1.80676 1.82439 1.83553 1.85373 Alpha virt. eigenvalues -- 1.85411 1.86664 1.88536 1.89084 1.89589 Alpha virt. eigenvalues -- 1.91576 1.92031 1.92318 1.93514 1.94342 Alpha virt. eigenvalues -- 1.95363 1.96508 1.97298 1.98616 2.00447 Alpha virt. eigenvalues -- 2.03091 2.04832 2.04836 2.06007 2.07051 Alpha virt. eigenvalues -- 2.08751 2.10975 2.12968 2.13722 2.16661 Alpha virt. eigenvalues -- 2.17116 2.18394 2.19405 2.22334 2.22562 Alpha virt. eigenvalues -- 2.23478 2.25306 2.26722 2.28026 2.28416 Alpha virt. eigenvalues -- 2.30701 2.31405 2.32754 2.32874 2.34073 Alpha virt. eigenvalues -- 2.36587 2.38788 2.39713 2.42075 2.44952 Alpha virt. eigenvalues -- 2.49180 2.50981 2.54825 2.58263 2.60125 Alpha virt. eigenvalues -- 2.62026 2.62567 2.62935 2.63566 2.65815 Alpha virt. eigenvalues -- 2.67467 2.67943 2.70440 2.72264 2.73546 Alpha virt. eigenvalues -- 2.73714 2.76495 2.78145 2.80180 2.80984 Alpha virt. eigenvalues -- 2.82252 2.83461 2.84696 2.84855 2.88092 Alpha virt. eigenvalues -- 2.90290 2.94918 2.99930 3.02094 3.08972 Alpha virt. eigenvalues -- 3.11567 3.15383 3.22127 3.24712 3.41191 Alpha virt. eigenvalues -- 3.43927 4.03133 4.07225 4.07430 4.09532 Alpha virt. eigenvalues -- 4.12500 4.15105 4.17908 4.20229 4.28745 Alpha virt. eigenvalues -- 4.31788 4.35200 4.39679 4.42232 4.45181 Alpha virt. eigenvalues -- 4.47256 4.52364 4.58752 4.70667 4.81416 Alpha virt. eigenvalues -- 4.82898 5.02954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875004 0.525623 -0.010504 -0.039606 -0.023324 0.510506 2 C 0.525623 5.023022 0.474761 -0.032003 -0.060594 -0.023324 3 C -0.010504 0.474761 4.788139 0.491839 -0.032003 -0.039606 4 C -0.039606 -0.032003 0.491839 4.788138 0.474760 -0.010504 5 C -0.023324 -0.060594 -0.032003 0.474760 5.023022 0.525623 6 C 0.510506 -0.023324 -0.039606 -0.010504 0.525623 4.875004 7 C 0.007568 -0.074470 0.369337 -0.046619 0.011549 -0.000357 8 C -0.000357 0.011549 -0.046619 0.369337 -0.074470 0.007568 9 C -0.000019 0.000737 -0.027998 -0.011556 0.003242 -0.000175 10 C -0.000175 0.003242 -0.011556 -0.027998 0.000737 -0.000019 11 C 0.000002 -0.000228 0.003751 0.000515 0.000010 0.000000 12 H 0.000000 -0.000004 0.000142 0.000006 0.000000 0.000000 13 C 0.000000 0.000002 -0.000205 -0.000006 0.000000 0.000000 14 C 0.000000 0.000000 -0.000006 -0.000205 0.000002 0.000000 15 C 0.000000 0.000010 0.000515 0.003751 -0.000228 0.000002 16 H 0.358781 -0.037064 0.003164 0.000965 0.004278 -0.040471 17 H -0.042298 0.356512 -0.039960 0.004969 0.000487 0.004391 18 H 0.004391 0.000487 0.004969 -0.039960 0.356512 -0.042298 19 H -0.040471 0.004278 0.000965 0.003164 -0.037064 0.358781 20 H 0.000002 -0.000146 0.005447 -0.040693 -0.005747 0.000119 21 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 23 H 0.000000 0.000000 0.000006 0.000142 -0.000004 0.000000 24 H 0.000119 -0.005747 -0.040693 0.005447 -0.000146 0.000002 25 C 0.000094 0.000099 -0.021961 -0.002079 -0.003498 -0.000088 26 C -0.000088 -0.003498 -0.002079 -0.021961 0.000099 0.000094 27 H 0.000003 -0.000069 0.000730 0.000656 0.000003 -0.000001 28 H -0.000001 0.000003 0.000656 0.000730 -0.000069 0.000003 29 C 0.000108 -0.000088 -0.001430 -0.007081 0.005121 -0.000202 30 C -0.000202 0.005121 -0.007081 -0.001430 -0.000088 0.000108 31 O 0.000000 -0.000667 0.003395 0.003395 -0.000667 0.000000 32 O 0.000002 0.000005 0.000039 -0.003725 0.001680 -0.000066 33 O -0.000066 0.001680 -0.003725 0.000039 0.000005 0.000002 7 8 9 10 11 12 1 C 0.007568 -0.000357 -0.000019 -0.000175 0.000002 0.000000 2 C -0.074470 0.011549 0.000737 0.003242 -0.000228 -0.000004 3 C 0.369337 -0.046619 -0.027998 -0.011556 0.003751 0.000142 4 C -0.046619 0.369337 -0.011556 -0.027998 0.000515 0.000006 5 C 0.011549 -0.074470 0.003242 0.000737 0.000010 0.000000 6 C -0.000357 0.007568 -0.000175 -0.000019 0.000000 0.000000 7 C 5.431743 -0.060938 -0.041346 0.364240 -0.076568 -0.008157 8 C -0.060938 5.431742 0.364241 -0.041346 0.011931 -0.000182 9 C -0.041346 0.364241 4.755552 0.501844 -0.033244 0.004909 10 C 0.364240 -0.041346 0.501844 4.755553 0.479333 -0.041105 11 C -0.076568 0.011931 -0.033244 0.479333 5.049714 0.355590 12 H -0.008157 -0.000182 0.004909 -0.041105 0.355590 0.588071 13 C 0.007569 -0.000369 -0.038666 -0.011159 0.521845 -0.043412 14 C -0.000369 0.007569 -0.011159 -0.038666 -0.024203 0.004412 15 C 0.011931 -0.076567 0.479332 -0.033244 -0.062741 0.000518 16 H -0.000183 0.000008 0.000000 0.000002 0.000000 0.000000 17 H -0.008697 -0.000181 0.000004 0.000140 -0.000003 0.000002 18 H -0.000181 -0.008697 0.000140 0.000004 0.000000 0.000000 19 H 0.000008 -0.000183 0.000002 0.000000 0.000000 0.000000 20 H 0.000126 0.356191 -0.041589 0.005311 -0.000136 0.000003 21 H -0.000182 0.000009 0.000970 0.003011 -0.037253 -0.005172 22 H 0.000009 -0.000182 0.003011 0.000970 0.004262 -0.000175 23 H -0.000182 -0.008157 -0.041105 0.004909 0.000518 0.000019 24 H 0.356191 0.000126 0.005311 -0.041589 -0.006052 0.005313 25 C -0.018510 0.100813 -0.014415 -0.021191 -0.000062 -0.000008 26 C 0.100813 -0.018510 -0.021191 -0.014415 -0.003336 0.000036 27 H -0.011736 0.000889 -0.001039 -0.003876 0.003291 0.000103 28 H 0.000889 -0.011736 -0.003876 -0.001039 -0.000239 0.000001 29 C 0.000161 -0.005420 0.000984 0.000806 0.000010 0.000000 30 C -0.005420 0.000161 0.000806 0.000984 -0.000033 0.000002 31 O -0.001990 -0.001990 -0.000015 -0.000015 0.000000 0.000000 32 O 0.000015 -0.000186 0.000159 0.000001 0.000000 0.000000 33 O -0.000186 0.000015 0.000001 0.000159 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.358781 -0.042298 0.004391 2 C 0.000002 0.000000 0.000010 -0.037064 0.356512 0.000487 3 C -0.000205 -0.000006 0.000515 0.003164 -0.039960 0.004969 4 C -0.000006 -0.000205 0.003751 0.000965 0.004969 -0.039960 5 C 0.000000 0.000002 -0.000228 0.004278 0.000487 0.356512 6 C 0.000000 0.000000 0.000002 -0.040471 0.004391 -0.042298 7 C 0.007569 -0.000369 0.011931 -0.000183 -0.008697 -0.000181 8 C -0.000369 0.007569 -0.076567 0.000008 -0.000181 -0.008697 9 C -0.038666 -0.011159 0.479332 0.000000 0.000004 0.000140 10 C -0.011159 -0.038666 -0.033244 0.000002 0.000140 0.000004 11 C 0.521845 -0.024203 -0.062741 0.000000 -0.000003 0.000000 12 H -0.043412 0.004412 0.000518 0.000000 0.000002 0.000000 13 C 4.884671 0.512961 -0.024203 0.000000 0.000000 0.000000 14 C 0.512961 4.884671 0.521845 0.000000 0.000000 0.000000 15 C -0.024203 0.521845 5.049714 0.000000 0.000000 -0.000003 16 H 0.000000 0.000000 0.000000 0.579314 -0.005163 -0.000171 17 H 0.000000 0.000000 0.000000 -0.005163 0.579455 0.000017 18 H 0.000000 0.000000 -0.000003 -0.000171 0.000017 0.579455 19 H 0.000000 0.000000 0.000000 -0.004985 -0.000171 -0.005163 20 H 0.000000 0.000147 -0.006052 0.000000 0.000003 0.005369 21 H 0.358681 -0.040378 0.004262 0.000000 0.000000 0.000000 22 H -0.040378 0.358681 -0.037253 0.000000 0.000000 0.000000 23 H 0.004412 -0.043412 0.355590 0.000000 0.000000 0.000002 24 H 0.000147 0.000000 -0.000136 -0.000007 0.005369 0.000003 25 C 0.000116 -0.000163 -0.003336 0.000001 -0.000005 0.000086 26 C -0.000163 0.000116 -0.000062 0.000000 0.000086 -0.000005 27 H 0.000086 -0.000010 -0.000239 0.000000 0.000003 0.000000 28 H -0.000010 0.000086 0.003291 0.000000 0.000000 0.000003 29 C -0.000001 0.000002 -0.000033 0.000000 -0.000003 -0.000015 30 C 0.000002 -0.000001 0.000010 0.000002 -0.000015 -0.000003 31 O 0.000000 0.000000 0.000000 -0.000002 0.000005 0.000005 32 O 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000330 33 O 0.000000 0.000000 0.000000 -0.000003 0.000330 0.000000 19 20 21 22 23 24 1 C -0.040471 0.000002 0.000000 0.000000 0.000000 0.000119 2 C 0.004278 -0.000146 0.000000 0.000000 0.000000 -0.005747 3 C 0.000965 0.005447 0.000002 0.000000 0.000006 -0.040693 4 C 0.003164 -0.040693 0.000000 0.000002 0.000142 0.005447 5 C -0.037064 -0.005747 0.000000 0.000000 -0.000004 -0.000146 6 C 0.358781 0.000119 0.000000 0.000000 0.000000 0.000002 7 C 0.000008 0.000126 -0.000182 0.000009 -0.000182 0.356191 8 C -0.000183 0.356191 0.000009 -0.000182 -0.008157 0.000126 9 C 0.000002 -0.041589 0.000970 0.003011 -0.041105 0.005311 10 C 0.000000 0.005311 0.003011 0.000970 0.004909 -0.041589 11 C 0.000000 -0.000136 -0.037253 0.004262 0.000518 -0.006052 12 H 0.000000 0.000003 -0.005172 -0.000175 0.000019 0.005313 13 C 0.000000 0.000000 0.358681 -0.040378 0.004412 0.000147 14 C 0.000000 0.000147 -0.040378 0.358681 -0.043412 0.000000 15 C 0.000000 -0.006052 0.004262 -0.037253 0.355590 -0.000136 16 H -0.004985 0.000000 0.000000 0.000000 0.000000 -0.000007 17 H -0.000171 0.000003 0.000000 0.000000 0.000000 0.005369 18 H -0.005163 0.005369 0.000000 0.000000 0.000002 0.000003 19 H 0.579314 -0.000007 0.000000 0.000000 0.000000 0.000000 20 H -0.000007 0.567576 0.000000 -0.000007 0.005313 0.000011 21 H 0.000000 0.000000 0.581426 -0.004938 -0.000175 -0.000007 22 H 0.000000 -0.000007 -0.004938 0.581426 -0.005172 0.000000 23 H 0.000000 0.005313 -0.000175 -0.005172 0.588071 0.000003 24 H 0.000000 0.000011 -0.000007 0.000000 0.000003 0.567576 25 C 0.000000 -0.011371 0.000000 -0.000001 0.000036 0.001487 26 C 0.000001 0.001487 -0.000001 0.000000 -0.000008 -0.011371 27 H 0.000000 -0.000035 0.000002 0.000000 0.000001 -0.000316 28 H 0.000000 -0.000316 0.000000 0.000002 0.000103 -0.000035 29 C 0.000002 -0.000200 0.000000 0.000000 0.000002 -0.000019 30 C 0.000000 -0.000019 0.000000 0.000000 0.000000 -0.000200 31 O -0.000002 0.000044 0.000000 0.000000 0.000000 0.000044 32 O -0.000003 0.002028 0.000000 0.000000 0.000000 0.000000 33 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.002028 25 26 27 28 29 30 1 C 0.000094 -0.000088 0.000003 -0.000001 0.000108 -0.000202 2 C 0.000099 -0.003498 -0.000069 0.000003 -0.000088 0.005121 3 C -0.021961 -0.002079 0.000730 0.000656 -0.001430 -0.007081 4 C -0.002079 -0.021961 0.000656 0.000730 -0.007081 -0.001430 5 C -0.003498 0.000099 0.000003 -0.000069 0.005121 -0.000088 6 C -0.000088 0.000094 -0.000001 0.000003 -0.000202 0.000108 7 C -0.018510 0.100813 -0.011736 0.000889 0.000161 -0.005420 8 C 0.100813 -0.018510 0.000889 -0.011736 -0.005420 0.000161 9 C -0.014415 -0.021191 -0.001039 -0.003876 0.000984 0.000806 10 C -0.021191 -0.014415 -0.003876 -0.001039 0.000806 0.000984 11 C -0.000062 -0.003336 0.003291 -0.000239 0.000010 -0.000033 12 H -0.000008 0.000036 0.000103 0.000001 0.000000 0.000002 13 C 0.000116 -0.000163 0.000086 -0.000010 -0.000001 0.000002 14 C -0.000163 0.000116 -0.000010 0.000086 0.000002 -0.000001 15 C -0.003336 -0.000062 -0.000239 0.003291 -0.000033 0.000010 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000002 17 H -0.000005 0.000086 0.000003 0.000000 -0.000003 -0.000015 18 H 0.000086 -0.000005 0.000000 0.000003 -0.000015 -0.000003 19 H 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 20 H -0.011371 0.001487 -0.000035 -0.000316 -0.000200 -0.000019 21 H 0.000000 -0.000001 0.000002 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000002 0.000000 0.000000 23 H 0.000036 -0.000008 0.000001 0.000103 0.000002 0.000000 24 H 0.001487 -0.011371 -0.000316 -0.000035 -0.000019 -0.000200 25 C 5.433178 0.348242 -0.029565 0.359164 0.315872 -0.031156 26 C 0.348242 5.433179 0.359164 -0.029565 -0.031156 0.315872 27 H -0.029565 0.359164 0.523985 -0.003220 0.003734 -0.027675 28 H 0.359164 -0.029565 -0.003220 0.523985 -0.027675 0.003734 29 C 0.315872 -0.031156 0.003734 -0.027675 4.318259 -0.021108 30 C -0.031156 0.315872 -0.027675 0.003734 -0.021108 4.318260 31 O -0.097485 -0.097484 0.002551 0.002551 0.213074 0.213074 32 O -0.074131 0.003725 -0.000031 0.000136 0.601053 0.000059 33 O 0.003725 -0.074131 0.000136 -0.000031 0.000059 0.601052 31 32 33 1 C 0.000000 0.000002 -0.000066 2 C -0.000667 0.000005 0.001680 3 C 0.003395 0.000039 -0.003725 4 C 0.003395 -0.003725 0.000039 5 C -0.000667 0.001680 0.000005 6 C 0.000000 -0.000066 0.000002 7 C -0.001990 0.000015 -0.000186 8 C -0.001990 -0.000186 0.000015 9 C -0.000015 0.000159 0.000001 10 C -0.000015 0.000001 0.000159 11 C 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 -0.000001 0.000000 16 H -0.000002 0.000000 -0.000003 17 H 0.000005 0.000000 0.000330 18 H 0.000005 0.000330 0.000000 19 H -0.000002 -0.000003 0.000000 20 H 0.000044 0.002028 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000044 0.000000 0.002028 25 C -0.097485 -0.074131 0.003725 26 C -0.097484 0.003725 -0.074131 27 H 0.002551 -0.000031 0.000136 28 H 0.002551 0.000136 -0.000031 29 C 0.213074 0.601053 0.000059 30 C 0.213074 0.000059 0.601052 31 O 8.356404 -0.064391 -0.064391 32 O -0.064391 7.991364 -0.000029 33 O -0.064391 -0.000029 7.991365 Mulliken atomic charges: 1 1 C -0.125089 2 C -0.169229 3 C 0.137571 4 C 0.137571 5 C -0.169229 6 C -0.125089 7 C -0.306057 8 C -0.306057 9 C 0.166147 10 C 0.166147 11 C -0.186673 12 H 0.139090 13 C -0.131919 14 C -0.131919 15 C -0.186673 16 H 0.141536 17 H 0.144722 18 H 0.144722 19 H 0.141536 20 H 0.157142 21 H 0.139742 22 H 0.139742 23 H 0.139090 24 H 0.157143 25 C -0.233889 26 C -0.233889 27 H 0.182478 28 H 0.182477 29 C 0.635185 30 C 0.635186 31 O -0.465441 32 O -0.458035 33 O -0.458035 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016447 2 C -0.024508 3 C 0.137571 4 C 0.137571 5 C -0.024508 6 C 0.016447 7 C -0.148915 8 C -0.148915 9 C 0.166147 10 C 0.166147 11 C -0.047584 13 C 0.007823 14 C 0.007823 15 C -0.047583 25 C -0.051412 26 C -0.051412 29 C 0.635185 30 C 0.635186 31 O -0.465441 32 O -0.458035 33 O -0.458035 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 4691.4129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9276 Y= 2.4352 Z= 0.0000 Tot= 5.4965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.1052 YY= -120.4398 ZZ= -117.6587 XY= -14.1743 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6294 YY= -2.7052 ZZ= 0.0759 XY= -14.1743 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.0596 YYY= -27.9508 ZZZ= -0.0014 XYY= -15.3511 XXY= 29.1923 XXZ= -0.0006 XZZ= 27.6249 YZZ= 24.8213 YYZ= 0.0015 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3264.9720 YYYY= -1476.8405 ZZZZ= -1224.3730 XXXY= -92.5060 XXXZ= 0.0021 YYYX= -13.3022 YYYZ= 0.0006 ZZZX= 0.0038 ZZZY= 0.0037 XXYY= -848.5401 XXZZ= -784.5696 YYZZ= -477.6100 XXYZ= 0.0012 YYXZ= -0.0019 ZZXY= -60.2996 N-N= 1.633840578106D+03 E-N=-5.403976558130D+03 KE= 9.103020473509D+02 1\1\GINC-CX1-29-3-1\FTS\RB3LYP\6-31G(d)\C18H12O3\TAM10\07-Nov-2014\0\\ # opt=(calcfc,tight,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity \\Anthracene Maleic Anhydride TS 6-31\\0,1\C,2.6720021267,-2.284469031 ,-0.7056042345\C,1.6409525455,-1.6882497985,-1.4071329282\C,0.55537952 36,-1.1114551442,-0.7112179042\C,0.5553787108,-1.1114829873,0.71117710 64\C,1.6409510194,-1.6883048262,1.4070708362\C,2.6720013869,-2.2844965 518,0.705519957\C,-0.5217165385,-0.4087935768,-1.3533878184\C,-0.52171 84092,-0.4088472052,1.3533730771\C,-1.8104639502,-0.3815780318,0.71053 60275\C,-1.8104631843,-0.3815504401,-0.7105513858\C,-3.0318205839,-0.2 489623911,-1.4050381511\H,-3.028921029,-0.2382857341,-2.4922507505\C,- 4.2222374987,-0.1566431646,-0.7052601684\C,-4.2222382658,-0.1566704762 ,0.7052509733\C,-3.0318221399,-0.2490168396,1.4050266378\H,3.495126271 8,-2.7468962789,-1.2426804905\H,1.6502638117,-1.6653159226,-2.49325063 57\H,1.650261003,-1.6654137077,2.4931894712\H,3.4951249857,-2.74694469 19,1.2425790694\H,-0.4884455937,-0.3153242247,2.4370490123\H,-5.162982 9211,-0.0810737138,-1.2433149285\H,-5.1629842541,-0.0811217529,1.24330 76595\H,-3.0289237529,-0.2383822118,2.4922396583\H,-0.4884425041,-0.31 52292086,-2.4370601485\C,0.0145242802,1.6425694114,0.7040059949\C,0.01 45238787,1.6425953266,-0.7039438448\H,-0.7481851073,2.0811715687,-1.33 24950356\H,-0.7481846631,2.0811212729,1.3325742066\C,1.4299942493,1.69 60993494,1.1399755798\C,1.429993973,1.6961419631,-1.1399119921\O,2.234 8760047,1.6142437259,0.0000299972\O,1.9020118303,1.7745624538,2.242395 1316\O,1.9020107947,1.7746458396,-2.2423289792\\Version=EM64L-G09RevC. 01\State=1-A\HF=-918.7876384\RMSD=3.426e-09\RMSF=2.723e-06\Dipole=-1.9 364647,-0.9624967,-0.000018\Quadrupole=2.0027829,-2.0591768,0.056394,- 10.5290898,-0.0002025,-0.0000521\PG=C01 [X(C18H12O3)]\\@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 2 hours 55 minutes 53.9 seconds. File lengths (MBytes): RWF= 467 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 7 13:46:05 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: /home/tam10/MSci/Anthracene/AnthMalTS631.chk ----------------------------------- Anthracene Maleic Anhydride TS 6-31 ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.6720021267,-2.284469031,-0.7056042345 C,0,1.6409525455,-1.6882497985,-1.4071329282 C,0,0.5553795236,-1.1114551442,-0.7112179042 C,0,0.5553787108,-1.1114829873,0.7111771064 C,0,1.6409510194,-1.6883048262,1.4070708362 C,0,2.6720013869,-2.2844965518,0.705519957 C,0,-0.5217165385,-0.4087935768,-1.3533878184 C,0,-0.5217184092,-0.4088472052,1.3533730771 C,0,-1.8104639502,-0.3815780318,0.7105360275 C,0,-1.8104631843,-0.3815504401,-0.7105513858 C,0,-3.0318205839,-0.2489623911,-1.4050381511 H,0,-3.028921029,-0.2382857341,-2.4922507505 C,0,-4.2222374987,-0.1566431646,-0.7052601684 C,0,-4.2222382658,-0.1566704762,0.7052509733 C,0,-3.0318221399,-0.2490168396,1.4050266378 H,0,3.4951262718,-2.7468962789,-1.2426804905 H,0,1.6502638117,-1.6653159226,-2.4932506357 H,0,1.650261003,-1.6654137077,2.4931894712 H,0,3.4951249857,-2.7469446919,1.2425790694 H,0,-0.4884455937,-0.3153242247,2.4370490123 H,0,-5.1629829211,-0.0810737138,-1.2433149285 H,0,-5.1629842541,-0.0811217529,1.2433076595 H,0,-3.0289237529,-0.2383822118,2.4922396583 H,0,-0.4884425041,-0.3152292086,-2.4370601485 C,0,0.0145242802,1.6425694114,0.7040059949 C,0,0.0145238787,1.6425953266,-0.7039438448 H,0,-0.7481851073,2.0811715687,-1.3324950356 H,0,-0.7481846631,2.0811212729,1.3325742066 C,0,1.4299942493,1.6960993494,1.1399755798 C,0,1.429993973,1.6961419631,-1.1399119921 O,0,2.2348760047,1.6142437259,0.0000299972 O,0,1.9020118303,1.7745624538,2.2423951316 O,0,1.9020107947,1.7746458396,-2.2423289792 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3823 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0862 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4126 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.0864 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4224 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4374 calculate D2E/DX2 analytically ! ! R8 R(3,26) 2.8067 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4126 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.4374 calculate D2E/DX2 analytically ! ! R11 R(4,25) 2.8067 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3823 calculate D2E/DX2 analytically ! ! R13 R(5,18) 1.0864 calculate D2E/DX2 analytically ! ! R14 R(6,19) 1.0862 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.4404 calculate D2E/DX2 analytically ! ! R16 R(7,24) 1.0882 calculate D2E/DX2 analytically ! ! R17 R(7,26) 2.2175 calculate D2E/DX2 analytically ! ! R18 R(7,27) 2.5003 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4404 calculate D2E/DX2 analytically ! ! R20 R(8,20) 1.0882 calculate D2E/DX2 analytically ! ! R21 R(8,25) 2.2176 calculate D2E/DX2 analytically ! ! R22 R(8,28) 2.5003 calculate D2E/DX2 analytically ! ! R23 R(9,10) 1.4211 calculate D2E/DX2 analytically ! ! R24 R(9,15) 1.4112 calculate D2E/DX2 analytically ! ! R25 R(9,25) 2.7254 calculate D2E/DX2 analytically ! ! R26 R(9,28) 2.7532 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.4112 calculate D2E/DX2 analytically ! ! R28 R(10,26) 2.7254 calculate D2E/DX2 analytically ! ! R29 R(10,27) 2.7532 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0873 calculate D2E/DX2 analytically ! ! R31 R(11,13) 1.3839 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.4105 calculate D2E/DX2 analytically ! ! R33 R(13,21) 1.0864 calculate D2E/DX2 analytically ! ! R34 R(14,15) 1.3839 calculate D2E/DX2 analytically ! ! R35 R(14,22) 1.0864 calculate D2E/DX2 analytically ! ! R36 R(15,23) 1.0873 calculate D2E/DX2 analytically ! ! R37 R(20,25) 2.6627 calculate D2E/DX2 analytically ! ! R38 R(24,26) 2.6627 calculate D2E/DX2 analytically ! ! R39 R(25,26) 1.4079 calculate D2E/DX2 analytically ! ! R40 R(25,28) 1.0813 calculate D2E/DX2 analytically ! ! R41 R(25,29) 1.4821 calculate D2E/DX2 analytically ! ! R42 R(26,27) 1.0813 calculate D2E/DX2 analytically ! ! R43 R(26,30) 1.4821 calculate D2E/DX2 analytically ! ! R44 R(29,31) 1.3979 calculate D2E/DX2 analytically ! ! R45 R(29,32) 1.2018 calculate D2E/DX2 analytically ! ! R46 R(30,31) 1.3979 calculate D2E/DX2 analytically ! ! R47 R(30,33) 1.2018 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4992 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 119.8637 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 119.6334 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9548 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.6704 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 119.3725 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5141 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 123.7348 calculate D2E/DX2 analytically ! ! A9 A(2,3,26) 123.3692 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 116.5355 calculate D2E/DX2 analytically ! ! A11 A(4,3,26) 89.8526 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 119.5141 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 116.5355 calculate D2E/DX2 analytically ! ! A14 A(3,4,25) 89.8525 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 123.7348 calculate D2E/DX2 analytically ! ! A16 A(5,4,25) 123.3693 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 119.9548 calculate D2E/DX2 analytically ! ! A18 A(4,5,18) 119.3725 calculate D2E/DX2 analytically ! ! A19 A(6,5,18) 120.6704 calculate D2E/DX2 analytically ! ! A20 A(1,6,5) 120.4992 calculate D2E/DX2 analytically ! ! A21 A(1,6,19) 119.6334 calculate D2E/DX2 analytically ! ! A22 A(5,6,19) 119.8637 calculate D2E/DX2 analytically ! ! A23 A(3,7,10) 118.7035 calculate D2E/DX2 analytically ! ! A24 A(3,7,24) 117.6453 calculate D2E/DX2 analytically ! ! A25 A(3,7,27) 123.4313 calculate D2E/DX2 analytically ! ! A26 A(10,7,24) 118.0439 calculate D2E/DX2 analytically ! ! A27 A(24,7,27) 85.7256 calculate D2E/DX2 analytically ! ! A28 A(4,8,9) 118.7036 calculate D2E/DX2 analytically ! ! A29 A(4,8,20) 117.6454 calculate D2E/DX2 analytically ! ! A30 A(4,8,28) 123.4312 calculate D2E/DX2 analytically ! ! A31 A(9,8,20) 118.0439 calculate D2E/DX2 analytically ! ! A32 A(20,8,28) 85.7256 calculate D2E/DX2 analytically ! ! A33 A(8,9,10) 116.5053 calculate D2E/DX2 analytically ! ! A34 A(8,9,15) 123.812 calculate D2E/DX2 analytically ! ! A35 A(10,9,15) 119.4795 calculate D2E/DX2 analytically ! ! A36 A(10,9,25) 89.8619 calculate D2E/DX2 analytically ! ! A37 A(10,9,28) 103.0566 calculate D2E/DX2 analytically ! ! A38 A(15,9,25) 120.7265 calculate D2E/DX2 analytically ! ! A39 A(15,9,28) 97.9734 calculate D2E/DX2 analytically ! ! A40 A(7,10,9) 116.5053 calculate D2E/DX2 analytically ! ! A41 A(7,10,11) 123.812 calculate D2E/DX2 analytically ! ! A42 A(9,10,11) 119.4795 calculate D2E/DX2 analytically ! ! A43 A(9,10,26) 89.8619 calculate D2E/DX2 analytically ! ! A44 A(9,10,27) 103.0566 calculate D2E/DX2 analytically ! ! A45 A(11,10,26) 120.7264 calculate D2E/DX2 analytically ! ! A46 A(11,10,27) 97.9733 calculate D2E/DX2 analytically ! ! A47 A(10,11,12) 119.3866 calculate D2E/DX2 analytically ! ! A48 A(10,11,13) 120.1233 calculate D2E/DX2 analytically ! ! A49 A(12,11,13) 120.481 calculate D2E/DX2 analytically ! ! A50 A(11,13,14) 120.3738 calculate D2E/DX2 analytically ! ! A51 A(11,13,21) 119.9381 calculate D2E/DX2 analytically ! ! A52 A(14,13,21) 119.6879 calculate D2E/DX2 analytically ! ! A53 A(13,14,15) 120.3738 calculate D2E/DX2 analytically ! ! A54 A(13,14,22) 119.6879 calculate D2E/DX2 analytically ! ! A55 A(15,14,22) 119.9381 calculate D2E/DX2 analytically ! ! A56 A(9,15,14) 120.1233 calculate D2E/DX2 analytically ! ! A57 A(9,15,23) 119.3866 calculate D2E/DX2 analytically ! ! A58 A(14,15,23) 120.481 calculate D2E/DX2 analytically ! ! A59 A(4,25,9) 53.1485 calculate D2E/DX2 analytically ! ! A60 A(4,25,20) 46.6233 calculate D2E/DX2 analytically ! ! A61 A(4,25,26) 90.1474 calculate D2E/DX2 analytically ! ! A62 A(4,25,28) 122.1697 calculate D2E/DX2 analytically ! ! A63 A(4,25,29) 81.4104 calculate D2E/DX2 analytically ! ! A64 A(8,25,26) 107.0285 calculate D2E/DX2 analytically ! ! A65 A(8,25,29) 100.2664 calculate D2E/DX2 analytically ! ! A66 A(9,25,20) 47.6106 calculate D2E/DX2 analytically ! ! A67 A(9,25,26) 90.1381 calculate D2E/DX2 analytically ! ! A68 A(9,25,29) 131.7328 calculate D2E/DX2 analytically ! ! A69 A(20,25,26) 130.6082 calculate D2E/DX2 analytically ! ! A70 A(20,25,28) 77.6798 calculate D2E/DX2 analytically ! ! A71 A(20,25,29) 90.8885 calculate D2E/DX2 analytically ! ! A72 A(26,25,28) 125.5431 calculate D2E/DX2 analytically ! ! A73 A(26,25,29) 107.1075 calculate D2E/DX2 analytically ! ! A74 A(28,25,29) 119.2115 calculate D2E/DX2 analytically ! ! A75 A(3,26,10) 53.1486 calculate D2E/DX2 analytically ! ! A76 A(3,26,24) 46.6233 calculate D2E/DX2 analytically ! ! A77 A(3,26,25) 90.1475 calculate D2E/DX2 analytically ! ! A78 A(3,26,27) 122.1698 calculate D2E/DX2 analytically ! ! A79 A(3,26,30) 81.4104 calculate D2E/DX2 analytically ! ! A80 A(7,26,25) 107.0286 calculate D2E/DX2 analytically ! ! A81 A(7,26,30) 100.2663 calculate D2E/DX2 analytically ! ! A82 A(10,26,24) 47.6106 calculate D2E/DX2 analytically ! ! A83 A(10,26,25) 90.1381 calculate D2E/DX2 analytically ! ! A84 A(10,26,30) 131.7328 calculate D2E/DX2 analytically ! ! A85 A(24,26,25) 130.6083 calculate D2E/DX2 analytically ! ! A86 A(24,26,27) 77.6799 calculate D2E/DX2 analytically ! ! A87 A(24,26,30) 90.8884 calculate D2E/DX2 analytically ! ! A88 A(25,26,27) 125.543 calculate D2E/DX2 analytically ! ! A89 A(25,26,30) 107.1075 calculate D2E/DX2 analytically ! ! A90 A(27,26,30) 119.2115 calculate D2E/DX2 analytically ! ! A91 A(25,29,31) 107.934 calculate D2E/DX2 analytically ! ! A92 A(25,29,32) 130.3398 calculate D2E/DX2 analytically ! ! A93 A(31,29,32) 121.718 calculate D2E/DX2 analytically ! ! A94 A(26,30,31) 107.934 calculate D2E/DX2 analytically ! ! A95 A(26,30,33) 130.3398 calculate D2E/DX2 analytically ! ! A96 A(31,30,33) 121.718 calculate D2E/DX2 analytically ! ! A97 A(29,31,30) 109.2722 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.0642 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,17) 178.4978 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 178.6484 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,17) -0.7895 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,19) -179.2889 calculate D2E/DX2 analytically ! ! D7 D(16,1,6,5) 179.289 calculate D2E/DX2 analytically ! ! D8 D(16,1,6,19) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.0438 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 176.5183 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,26) 113.7161 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,4) -178.5109 calculate D2E/DX2 analytically ! ! D13 D(17,2,3,7) -4.0365 calculate D2E/DX2 analytically ! ! D14 D(17,2,3,26) -66.8386 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,8) 174.8649 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,25) 129.0941 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,5) -174.8649 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,25) -45.7708 calculate D2E/DX2 analytically ! ! D21 D(26,3,4,5) -129.0942 calculate D2E/DX2 analytically ! ! D22 D(26,3,4,8) 45.7708 calculate D2E/DX2 analytically ! ! D23 D(26,3,4,25) 0.0 calculate D2E/DX2 analytically ! ! D24 D(2,3,7,10) 152.7413 calculate D2E/DX2 analytically ! ! D25 D(2,3,7,24) -0.3726 calculate D2E/DX2 analytically ! ! D26 D(2,3,7,27) -104.5527 calculate D2E/DX2 analytically ! ! D27 D(4,3,7,10) -32.6329 calculate D2E/DX2 analytically ! ! D28 D(4,3,7,24) 174.2532 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,27) 70.0731 calculate D2E/DX2 analytically ! ! D30 D(2,3,26,10) 143.9091 calculate D2E/DX2 analytically ! ! D31 D(2,3,26,24) 80.712 calculate D2E/DX2 analytically ! ! D32 D(2,3,26,25) -126.0288 calculate D2E/DX2 analytically ! ! D33 D(2,3,26,27) 100.47 calculate D2E/DX2 analytically ! ! D34 D(2,3,26,30) -18.7444 calculate D2E/DX2 analytically ! ! D35 D(4,3,26,10) -90.0621 calculate D2E/DX2 analytically ! ! D36 D(4,3,26,24) -153.2592 calculate D2E/DX2 analytically ! ! D37 D(4,3,26,25) 0.0001 calculate D2E/DX2 analytically ! ! D38 D(4,3,26,27) -133.5011 calculate D2E/DX2 analytically ! ! D39 D(4,3,26,30) 107.2844 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) -2.0438 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,18) 178.5109 calculate D2E/DX2 analytically ! ! D42 D(8,4,5,6) -176.5183 calculate D2E/DX2 analytically ! ! D43 D(8,4,5,18) 4.0364 calculate D2E/DX2 analytically ! ! D44 D(25,4,5,6) -113.716 calculate D2E/DX2 analytically ! ! D45 D(25,4,5,18) 66.8387 calculate D2E/DX2 analytically ! ! D46 D(3,4,8,9) 32.6329 calculate D2E/DX2 analytically ! ! D47 D(3,4,8,20) -174.2531 calculate D2E/DX2 analytically ! ! D48 D(3,4,8,28) -70.0731 calculate D2E/DX2 analytically ! ! D49 D(5,4,8,9) -152.7414 calculate D2E/DX2 analytically ! ! D50 D(5,4,8,20) 0.3727 calculate D2E/DX2 analytically ! ! D51 D(5,4,8,28) 104.5527 calculate D2E/DX2 analytically ! ! D52 D(3,4,25,9) 90.0621 calculate D2E/DX2 analytically ! ! D53 D(3,4,25,20) 153.2591 calculate D2E/DX2 analytically ! ! D54 D(3,4,25,26) 0.0001 calculate D2E/DX2 analytically ! ! D55 D(3,4,25,28) 133.5012 calculate D2E/DX2 analytically ! ! D56 D(3,4,25,29) -107.2843 calculate D2E/DX2 analytically ! ! D57 D(5,4,25,9) -143.9091 calculate D2E/DX2 analytically ! ! D58 D(5,4,25,20) -80.7121 calculate D2E/DX2 analytically ! ! D59 D(5,4,25,26) 126.0288 calculate D2E/DX2 analytically ! ! D60 D(5,4,25,28) -100.47 calculate D2E/DX2 analytically ! ! D61 D(5,4,25,29) 18.7445 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) 2.0642 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,19) -178.6485 calculate D2E/DX2 analytically ! ! D64 D(18,5,6,1) -178.4978 calculate D2E/DX2 analytically ! ! D65 D(18,5,6,19) 0.7895 calculate D2E/DX2 analytically ! ! D66 D(3,7,10,9) 32.6233 calculate D2E/DX2 analytically ! ! D67 D(3,7,10,11) -152.5987 calculate D2E/DX2 analytically ! ! D68 D(24,7,10,9) -174.3698 calculate D2E/DX2 analytically ! ! D69 D(24,7,10,11) 0.4082 calculate D2E/DX2 analytically ! ! D70 D(4,8,9,10) -32.6232 calculate D2E/DX2 analytically ! ! D71 D(4,8,9,15) 152.5988 calculate D2E/DX2 analytically ! ! D72 D(20,8,9,10) 174.3698 calculate D2E/DX2 analytically ! ! D73 D(20,8,9,15) -0.4082 calculate D2E/DX2 analytically ! ! D74 D(8,9,10,7) 0.0 calculate D2E/DX2 analytically ! ! D75 D(8,9,10,11) -175.0166 calculate D2E/DX2 analytically ! ! D76 D(8,9,10,26) -49.1735 calculate D2E/DX2 analytically ! ! D77 D(8,9,10,27) -67.8789 calculate D2E/DX2 analytically ! ! D78 D(15,9,10,7) 175.0165 calculate D2E/DX2 analytically ! ! D79 D(15,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D80 D(15,9,10,26) 125.8431 calculate D2E/DX2 analytically ! ! D81 D(15,9,10,27) 107.1377 calculate D2E/DX2 analytically ! ! D82 D(25,9,10,7) 49.1735 calculate D2E/DX2 analytically ! ! D83 D(25,9,10,11) -125.8431 calculate D2E/DX2 analytically ! ! D84 D(25,9,10,26) 0.0 calculate D2E/DX2 analytically ! ! D85 D(25,9,10,27) -18.7054 calculate D2E/DX2 analytically ! ! D86 D(28,9,10,7) 67.8788 calculate D2E/DX2 analytically ! ! D87 D(28,9,10,11) -107.1377 calculate D2E/DX2 analytically ! ! D88 D(28,9,10,26) 18.7054 calculate D2E/DX2 analytically ! ! D89 D(28,9,10,27) 0.0 calculate D2E/DX2 analytically ! ! D90 D(8,9,15,14) 176.3869 calculate D2E/DX2 analytically ! ! D91 D(8,9,15,23) -4.7089 calculate D2E/DX2 analytically ! ! D92 D(10,9,15,14) 1.7554 calculate D2E/DX2 analytically ! ! D93 D(10,9,15,23) -179.3404 calculate D2E/DX2 analytically ! ! D94 D(25,9,15,14) 111.1931 calculate D2E/DX2 analytically ! ! D95 D(25,9,15,23) -69.9027 calculate D2E/DX2 analytically ! ! D96 D(28,9,15,14) 111.7069 calculate D2E/DX2 analytically ! ! D97 D(28,9,15,23) -69.3889 calculate D2E/DX2 analytically ! ! D98 D(10,9,25,4) -90.0808 calculate D2E/DX2 analytically ! ! D99 D(10,9,25,20) -151.5298 calculate D2E/DX2 analytically ! ! D100 D(10,9,25,26) 0.0 calculate D2E/DX2 analytically ! ! D101 D(10,9,25,29) -113.3494 calculate D2E/DX2 analytically ! ! D102 D(15,9,25,4) 145.096 calculate D2E/DX2 analytically ! ! D103 D(15,9,25,20) 83.647 calculate D2E/DX2 analytically ! ! D104 D(15,9,25,26) -124.8233 calculate D2E/DX2 analytically ! ! D105 D(15,9,25,29) 121.8273 calculate D2E/DX2 analytically ! ! D106 D(25,9,28,8) -57.3937 calculate D2E/DX2 analytically ! ! D107 D(7,10,11,12) 4.709 calculate D2E/DX2 analytically ! ! D108 D(7,10,11,13) -176.3868 calculate D2E/DX2 analytically ! ! D109 D(9,10,11,12) 179.3404 calculate D2E/DX2 analytically ! ! D110 D(9,10,11,13) -1.7554 calculate D2E/DX2 analytically ! ! D111 D(26,10,11,12) 69.9026 calculate D2E/DX2 analytically ! ! D112 D(26,10,11,13) -111.1931 calculate D2E/DX2 analytically ! ! D113 D(27,10,11,12) 69.3889 calculate D2E/DX2 analytically ! ! D114 D(27,10,11,13) -111.7069 calculate D2E/DX2 analytically ! ! D115 D(9,10,26,3) 90.0807 calculate D2E/DX2 analytically ! ! D116 D(9,10,26,24) 151.5298 calculate D2E/DX2 analytically ! ! D117 D(9,10,26,25) 0.0 calculate D2E/DX2 analytically ! ! D118 D(9,10,26,30) 113.3495 calculate D2E/DX2 analytically ! ! D119 D(11,10,26,3) -145.096 calculate D2E/DX2 analytically ! ! D120 D(11,10,26,24) -83.6469 calculate D2E/DX2 analytically ! ! D121 D(11,10,26,25) 124.8233 calculate D2E/DX2 analytically ! ! D122 D(11,10,26,30) -121.8272 calculate D2E/DX2 analytically ! ! D123 D(26,10,27,7) 57.3936 calculate D2E/DX2 analytically ! ! D124 D(10,11,13,14) 1.7712 calculate D2E/DX2 analytically ! ! D125 D(10,11,13,21) -178.386 calculate D2E/DX2 analytically ! ! D126 D(12,11,13,14) -179.3367 calculate D2E/DX2 analytically ! ! D127 D(12,11,13,21) 0.5061 calculate D2E/DX2 analytically ! ! D128 D(11,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D129 D(11,13,14,22) 179.8431 calculate D2E/DX2 analytically ! ! D130 D(21,13,14,15) -179.8431 calculate D2E/DX2 analytically ! ! D131 D(21,13,14,22) 0.0 calculate D2E/DX2 analytically ! ! D132 D(13,14,15,9) -1.7712 calculate D2E/DX2 analytically ! ! D133 D(13,14,15,23) 179.3367 calculate D2E/DX2 analytically ! ! D134 D(22,14,15,9) 178.386 calculate D2E/DX2 analytically ! ! D135 D(22,14,15,23) -0.5061 calculate D2E/DX2 analytically ! ! D136 D(4,25,26,3) 0.0 calculate D2E/DX2 analytically ! ! D137 D(4,25,26,7) 25.7601 calculate D2E/DX2 analytically ! ! D138 D(4,25,26,10) 53.1487 calculate D2E/DX2 analytically ! ! D139 D(4,25,26,24) 25.5182 calculate D2E/DX2 analytically ! ! D140 D(4,25,26,27) 131.0099 calculate D2E/DX2 analytically ! ! D141 D(4,25,26,30) -81.0555 calculate D2E/DX2 analytically ! ! D142 D(8,25,26,3) -25.7601 calculate D2E/DX2 analytically ! ! D143 D(8,25,26,7) 0.0 calculate D2E/DX2 analytically ! ! D144 D(8,25,26,10) 27.3886 calculate D2E/DX2 analytically ! ! D145 D(8,25,26,24) -0.242 calculate D2E/DX2 analytically ! ! D146 D(8,25,26,27) 105.2498 calculate D2E/DX2 analytically ! ! D147 D(8,25,26,30) -106.8156 calculate D2E/DX2 analytically ! ! D148 D(9,25,26,3) -53.1488 calculate D2E/DX2 analytically ! ! D149 D(9,25,26,7) -27.3887 calculate D2E/DX2 analytically ! ! D150 D(9,25,26,10) 0.0 calculate D2E/DX2 analytically ! ! D151 D(9,25,26,24) -27.6306 calculate D2E/DX2 analytically ! ! D152 D(9,25,26,27) 77.8612 calculate D2E/DX2 analytically ! ! D153 D(9,25,26,30) -134.2042 calculate D2E/DX2 analytically ! ! D154 D(20,25,26,3) -25.5183 calculate D2E/DX2 analytically ! ! D155 D(20,25,26,7) 0.2418 calculate D2E/DX2 analytically ! ! D156 D(20,25,26,10) 27.6305 calculate D2E/DX2 analytically ! ! D157 D(20,25,26,24) -0.0001 calculate D2E/DX2 analytically ! ! D158 D(20,25,26,27) 105.4917 calculate D2E/DX2 analytically ! ! D159 D(20,25,26,30) -106.5737 calculate D2E/DX2 analytically ! ! D160 D(28,25,26,3) -131.0099 calculate D2E/DX2 analytically ! ! D161 D(28,25,26,7) -105.2498 calculate D2E/DX2 analytically ! ! D162 D(28,25,26,10) -77.8611 calculate D2E/DX2 analytically ! ! D163 D(28,25,26,24) -105.4917 calculate D2E/DX2 analytically ! ! D164 D(28,25,26,27) 0.0001 calculate D2E/DX2 analytically ! ! D165 D(28,25,26,30) 147.9347 calculate D2E/DX2 analytically ! ! D166 D(29,25,26,3) 81.0554 calculate D2E/DX2 analytically ! ! D167 D(29,25,26,7) 106.8155 calculate D2E/DX2 analytically ! ! D168 D(29,25,26,10) 134.2042 calculate D2E/DX2 analytically ! ! D169 D(29,25,26,24) 106.5736 calculate D2E/DX2 analytically ! ! D170 D(29,25,26,27) -147.9346 calculate D2E/DX2 analytically ! ! D171 D(29,25,26,30) 0.0 calculate D2E/DX2 analytically ! ! D172 D(4,25,29,31) 82.6503 calculate D2E/DX2 analytically ! ! D173 D(4,25,29,32) -96.3009 calculate D2E/DX2 analytically ! ! D174 D(8,25,29,31) 106.6979 calculate D2E/DX2 analytically ! ! D175 D(8,25,29,32) -72.2532 calculate D2E/DX2 analytically ! ! D176 D(9,25,29,31) 101.2948 calculate D2E/DX2 analytically ! ! D177 D(9,25,29,32) -77.6563 calculate D2E/DX2 analytically ! ! D178 D(20,25,29,31) 128.4628 calculate D2E/DX2 analytically ! ! D179 D(20,25,29,32) -50.4884 calculate D2E/DX2 analytically ! ! D180 D(26,25,29,31) -4.8412 calculate D2E/DX2 analytically ! ! D181 D(26,25,29,32) 176.2076 calculate D2E/DX2 analytically ! ! D182 D(28,25,29,31) -155.1773 calculate D2E/DX2 analytically ! ! D183 D(28,25,29,32) 25.8715 calculate D2E/DX2 analytically ! ! D184 D(3,26,30,31) -82.6503 calculate D2E/DX2 analytically ! ! D185 D(3,26,30,33) 96.3009 calculate D2E/DX2 analytically ! ! D186 D(7,26,30,31) -106.698 calculate D2E/DX2 analytically ! ! D187 D(7,26,30,33) 72.2532 calculate D2E/DX2 analytically ! ! D188 D(10,26,30,31) -101.2949 calculate D2E/DX2 analytically ! ! D189 D(10,26,30,33) 77.6562 calculate D2E/DX2 analytically ! ! D190 D(24,26,30,31) -128.4628 calculate D2E/DX2 analytically ! ! D191 D(24,26,30,33) 50.4883 calculate D2E/DX2 analytically ! ! D192 D(25,26,30,31) 4.8413 calculate D2E/DX2 analytically ! ! D193 D(25,26,30,33) -176.2076 calculate D2E/DX2 analytically ! ! D194 D(27,26,30,31) 155.1773 calculate D2E/DX2 analytically ! ! D195 D(27,26,30,33) -25.8716 calculate D2E/DX2 analytically ! ! D196 D(25,29,31,30) 8.0112 calculate D2E/DX2 analytically ! ! D197 D(32,29,31,30) -172.9286 calculate D2E/DX2 analytically ! ! D198 D(26,30,31,29) -8.0112 calculate D2E/DX2 analytically ! ! D199 D(33,30,31,29) 172.9286 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 2.672002 -2.284469 -0.705604 2 6 0 1.640953 -1.688250 -1.407133 3 6 0 0.555380 -1.111455 -0.711218 4 6 0 0.555379 -1.111483 0.711177 5 6 0 1.640951 -1.688305 1.407071 6 6 0 2.672001 -2.284497 0.705520 7 6 0 -0.521717 -0.408794 -1.353388 8 6 0 -0.521718 -0.408847 1.353373 9 6 0 -1.810464 -0.381578 0.710536 10 6 0 -1.810463 -0.381550 -0.710551 11 6 0 -3.031821 -0.248962 -1.405038 12 1 0 -3.028921 -0.238286 -2.492251 13 6 0 -4.222237 -0.156643 -0.705260 14 6 0 -4.222238 -0.156670 0.705251 15 6 0 -3.031822 -0.249017 1.405027 16 1 0 3.495126 -2.746896 -1.242680 17 1 0 1.650264 -1.665316 -2.493251 18 1 0 1.650261 -1.665414 2.493189 19 1 0 3.495125 -2.746945 1.242579 20 1 0 -0.488446 -0.315324 2.437049 21 1 0 -5.162983 -0.081074 -1.243315 22 1 0 -5.162984 -0.081122 1.243308 23 1 0 -3.028924 -0.238382 2.492240 24 1 0 -0.488443 -0.315229 -2.437060 25 6 0 0.014524 1.642569 0.704006 26 6 0 0.014524 1.642595 -0.703944 27 1 0 -0.748185 2.081172 -1.332495 28 1 0 -0.748185 2.081121 1.332574 29 6 0 1.429994 1.696099 1.139976 30 6 0 1.429994 1.696142 -1.139912 31 8 0 2.234876 1.614244 0.000030 32 8 0 1.902012 1.774562 2.242395 33 8 0 1.902011 1.774646 -2.242329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382275 0.000000 3 C 2.419935 1.412607 0.000000 4 C 2.804151 2.449157 1.422395 0.000000 5 C 2.425258 2.814204 2.449157 1.412607 0.000000 6 C 1.411124 2.425258 2.804151 2.419935 1.382275 7 C 3.760003 2.513371 1.437446 2.432352 3.732883 8 C 4.237593 3.732882 2.432351 1.437446 2.513371 9 C 5.071385 4.254902 2.855052 2.475878 3.755657 10 C 4.869663 3.755657 2.475878 2.855052 4.254902 11 C 6.096400 4.889413 3.754102 4.253270 5.640431 12 H 6.315022 5.008752 4.096549 4.885860 6.254196 13 C 7.215136 6.100446 4.872097 5.073818 6.417547 14 C 7.351775 6.417547 5.073818 4.872097 6.100446 15 C 6.413380 5.640430 4.253270 3.754102 4.889413 16 H 1.086197 2.141433 3.405764 3.890277 3.402905 17 H 2.150111 1.086400 2.163602 3.431306 3.900400 18 H 3.414596 3.900400 3.431306 2.163602 1.086400 19 H 2.164910 3.402905 3.890277 3.405764 2.141433 20 H 4.872600 4.604020 3.411009 2.168426 2.735007 21 H 8.156658 6.993096 5.834765 6.130370 7.476714 22 H 8.368991 7.476714 6.130370 5.834765 6.993096 23 H 6.849324 6.254196 4.885860 4.096549 5.008752 24 H 4.106611 2.735006 2.168426 3.411009 4.604020 25 C 4.946799 4.265739 3.143252 2.806667 3.772835 26 C 4.741733 3.772834 2.806666 3.143253 4.265741 27 H 5.581173 4.463417 3.504016 4.008605 5.236616 28 H 5.908488 5.236614 4.008604 3.504017 4.463417 29 C 4.560008 4.241000 3.474799 2.971757 3.401475 30 C 4.192430 3.401473 2.971755 3.474801 4.241003 31 O 3.986096 3.638587 3.279637 3.279638 3.638590 32 O 5.075364 5.037686 4.343541 3.533738 3.571746 33 O 4.408041 3.571743 3.533737 4.343542 5.037688 6 7 8 9 10 6 C 0.000000 7 C 4.237593 0.000000 8 C 3.760003 2.706761 0.000000 9 C 4.869663 2.433391 1.440433 0.000000 10 C 5.071385 1.440434 2.433391 1.421087 0.000000 11 C 6.413380 2.515718 3.732962 2.446416 1.411242 12 H 6.849324 2.759014 4.593907 3.429725 2.163242 13 C 7.351775 3.765303 4.242101 2.805660 2.422244 14 C 7.215136 4.242101 3.765302 2.422244 2.805660 15 C 6.096400 3.732963 2.515718 1.411243 2.446416 16 H 2.164909 4.649087 5.323627 6.128546 5.833293 17 H 3.414596 2.756018 4.592683 4.887624 4.099110 18 H 2.150111 4.592683 2.756018 4.099110 4.887624 19 H 1.086197 5.323628 4.649087 5.833293 6.128546 20 H 4.106611 3.791735 1.088213 2.175539 3.414602 21 H 8.368991 4.654124 5.328373 3.891943 3.407860 22 H 8.156658 5.328373 4.654124 3.407860 3.891943 23 H 6.315022 4.593907 2.759013 2.163242 3.429725 24 H 4.872600 1.088213 3.791735 3.414602 2.175539 25 C 4.741733 2.954406 2.217554 2.725399 3.070605 26 C 4.946800 2.217550 2.954408 3.070604 2.725397 27 H 5.908489 2.500330 3.669519 3.371579 2.753225 28 H 5.581173 3.669517 2.500332 2.753227 3.371580 29 C 4.192431 3.802185 2.878458 3.873207 4.271024 30 C 4.560009 2.878454 3.802188 4.271024 3.873205 31 O 3.986097 3.677393 3.677397 4.566497 4.566496 32 O 4.408041 4.855014 3.381140 4.558290 5.210680 33 O 5.075366 3.381136 4.855016 5.210680 4.558288 11 12 13 14 15 11 C 0.000000 12 H 1.087269 0.000000 13 C 1.383945 2.150350 0.000000 14 C 2.424651 3.413896 1.410511 0.000000 15 C 2.810065 3.897293 2.424651 1.383945 0.000000 16 H 6.990498 7.100545 8.158182 8.370270 7.473340 17 H 5.011205 4.891951 6.321335 6.855122 6.254950 18 H 6.254950 6.984701 6.855123 6.321335 5.011206 19 H 7.473340 7.924992 8.370270 8.158182 6.990499 20 H 4.608123 5.545985 4.882672 4.118920 2.745584 21 H 2.143874 2.477655 1.086377 2.165092 3.403493 22 H 3.403493 4.305035 2.165092 1.086377 2.143874 23 H 3.897293 4.984490 3.413896 2.150350 1.087269 24 H 2.745584 2.542243 4.118920 4.882673 4.608123 25 C 4.160069 4.797524 4.813870 4.602980 3.653732 26 C 3.653729 3.999789 4.602978 4.813870 4.160069 27 H 3.263400 3.453501 4.179746 4.607536 4.258967 28 H 4.258968 5.021025 4.607537 4.179748 3.263402 29 C 5.492554 6.067688 6.227782 5.964015 4.874580 30 C 4.874578 5.045072 5.964013 6.227782 5.492555 31 O 5.760542 6.111537 6.732592 6.732592 5.760544 32 O 6.460737 7.126186 7.065738 6.602947 5.398035 33 O 5.398031 5.331833 6.602944 7.065737 6.460737 16 17 18 19 20 16 H 0.000000 17 H 2.477349 0.000000 18 H 4.304632 4.986440 0.000000 19 H 2.485260 4.304632 2.477349 0.000000 20 H 5.943214 5.541156 2.529814 4.817507 0.000000 21 H 9.059220 7.105807 7.930441 9.394114 5.954095 22 H 9.394114 7.930441 7.105807 9.059220 4.830236 23 H 7.924992 6.984701 4.891952 7.100546 2.542242 24 H 4.817506 2.529813 5.541156 5.943214 4.874109 25 C 5.930564 4.882643 4.101166 5.627831 2.662661 26 C 5.627830 4.101163 4.882645 5.930565 3.735273 27 H 6.428374 4.597399 5.867308 6.924406 4.474385 28 H 6.924405 5.867306 4.597401 6.428374 2.651468 29 C 5.448122 4.954590 3.630355 4.900605 3.067350 30 C 4.900604 3.630350 4.954594 5.448123 4.530017 31 O 4.706602 4.160977 4.160982 4.706604 4.132647 32 O 5.926833 5.858539 3.458282 4.897108 3.181164 33 O 4.897107 3.458276 5.858543 5.926835 5.654983 21 22 23 24 25 21 H 0.000000 22 H 2.486623 0.000000 23 H 4.305035 2.477655 0.000000 24 H 4.830236 5.954096 5.545985 0.000000 25 C 5.793927 5.483480 3.999792 3.735271 0.000000 26 C 5.483478 5.793926 4.797524 2.662657 1.407950 27 H 4.916675 5.549840 5.021025 2.651465 2.218431 28 H 5.549841 4.916678 3.453504 4.474383 1.081273 29 C 7.232273 6.829096 5.045075 4.530014 1.482056 30 C 6.829095 7.232272 6.067690 3.067345 2.325179 31 O 7.690795 7.690796 6.111540 4.132643 2.329452 32 O 8.093683 7.372646 5.331838 5.654980 2.438580 33 O 7.372643 8.093682 7.126187 3.181158 3.501562 26 27 28 29 30 26 C 0.000000 27 H 1.081273 0.000000 28 H 2.218431 2.665069 0.000000 29 C 2.325179 3.317508 2.220315 0.000000 30 C 1.482056 2.220315 3.317508 2.279888 0.000000 31 O 2.329452 3.300348 3.300348 1.397859 1.397859 32 O 3.501562 4.460649 2.818740 1.201784 3.415985 33 O 2.438580 2.818740 4.460650 3.415985 1.201784 31 32 33 31 O 0.000000 32 O 2.272598 0.000000 33 O 2.272598 4.484724 0.000000 Stoichiometry C18H12O3 Framework group C1[X(C18H12O3)] Deg. of freedom 93 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.663574 2.291070 -0.705604 2 6 0 -1.633883 1.692507 -1.407133 3 6 0 -0.549625 1.113245 -0.711218 4 6 0 -0.549624 1.113272 0.711177 5 6 0 -1.633881 1.692562 1.407071 6 6 0 -2.663573 2.291098 0.705520 7 6 0 0.525870 0.408135 -1.353388 8 6 0 0.525872 0.408188 1.353373 9 6 0 1.814552 0.377988 0.710536 10 6 0 1.814551 0.377960 -0.710551 11 6 0 3.035604 0.242594 -1.405038 12 1 0 3.032680 0.231924 -2.492251 13 6 0 4.225808 0.147568 -0.705260 14 6 0 4.225809 0.147595 0.705251 15 6 0 3.035606 0.242649 1.405027 16 1 0 -3.485644 2.755368 -1.242680 17 1 0 -1.643247 1.669594 -2.493251 18 1 0 -1.643243 1.669692 2.493190 19 1 0 -3.485643 2.755417 1.242579 20 1 0 0.492387 0.314741 2.437049 21 1 0 5.166379 0.069858 -1.243315 22 1 0 5.166380 0.069906 1.243308 23 1 0 3.032683 0.232021 2.492240 24 1 0 0.492383 0.314646 -2.437060 25 6 0 -0.015036 -1.642003 0.704006 26 6 0 -0.015035 -1.642029 -0.703944 27 1 0 0.746674 -2.082339 -1.332495 28 1 0 0.746674 -2.082289 1.332574 29 6 0 -1.430624 -1.692313 1.139976 30 6 0 -1.430623 -1.692356 -1.139912 31 8 0 -2.235317 -1.608627 0.000030 32 8 0 -1.902818 -1.769702 2.242395 33 8 0 -1.902818 -1.769786 -2.242329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5179719 0.2864916 0.2710970 Standard basis: 6-31G(d) (6D, 7F) There are 339 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 339 basis functions, 636 primitive gaussians, 339 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1633.8405781058 Hartrees. NAtoms= 33 NActive= 33 NUniq= 33 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 339 RedAO= T NBF= 339 NBsUse= 339 1.00D-06 NBFU= 339 Initial guess read from the checkpoint file: /home/tam10/MSci/Anthracene/AnthMalTS631.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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=1680936761. SCF Done: E(RB3LYP) = -918.787638359 A.U. after 1 cycles Convg = 0.3425D-08 -V/T = 2.0093 Range of M.O.s used for correlation: 1 339 NBasis= 339 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 339 NOA= 72 NOB= 72 NVA= 267 NVB= 267 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1661466944. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=5. 99 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 3.99D+02 1.01D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 7.24D+01 1.27D+00. 99 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 8.59D-01 1.56D-01. 99 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 4.75D-03 1.33D-02. 99 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.17D-05 4.40D-04. 92 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.27D-08 1.19D-05. 23 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.01D-11 3.61D-07. 3 vectors produced by pass 7 Test12= 1.92D-14 1.00D-09 XBig12= 9.68D-15 1.28D-08. Inverted reduced A of dimension 613 with in-core refinement. Isotropic polarizability for W= 0.000000 198.72 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.19967 -19.14585 -19.14585 -10.32267 -10.32265 Alpha occ. eigenvalues -- -10.23353 -10.23350 -10.22374 -10.22323 -10.21736 Alpha occ. eigenvalues -- -10.21690 -10.21376 -10.21331 -10.20967 -10.20963 Alpha occ. eigenvalues -- -10.20888 -10.20845 -10.20253 -10.20249 -10.20162 Alpha occ. eigenvalues -- -10.20117 -1.12049 -1.05628 -1.01785 -0.90425 Alpha occ. eigenvalues -- -0.86591 -0.82731 -0.80434 -0.79999 -0.76392 Alpha occ. eigenvalues -- -0.75579 -0.71922 -0.68099 -0.66535 -0.62509 Alpha occ. eigenvalues -- -0.61962 -0.61337 -0.60877 -0.56889 -0.55680 Alpha occ. eigenvalues -- -0.53350 -0.52171 -0.49269 -0.48251 -0.47899 Alpha occ. eigenvalues -- -0.47467 -0.46833 -0.45932 -0.45586 -0.43864 Alpha occ. eigenvalues -- -0.43629 -0.43034 -0.42532 -0.42294 -0.41872 Alpha occ. eigenvalues -- -0.40440 -0.39840 -0.38944 -0.38721 -0.37225 Alpha occ. eigenvalues -- -0.36225 -0.35100 -0.34521 -0.33752 -0.31344 Alpha occ. eigenvalues -- -0.31091 -0.29536 -0.27144 -0.26509 -0.25585 Alpha occ. eigenvalues -- -0.25433 -0.22717 Alpha virt. eigenvalues -- -0.07429 -0.06770 -0.02051 -0.01038 0.00967 Alpha virt. eigenvalues -- 0.02060 0.05656 0.08394 0.09120 0.09410 Alpha virt. eigenvalues -- 0.09891 0.10813 0.13285 0.13550 0.14382 Alpha virt. eigenvalues -- 0.15313 0.15481 0.16531 0.16956 0.16974 Alpha virt. eigenvalues -- 0.17497 0.18001 0.20176 0.21212 0.22663 Alpha virt. eigenvalues -- 0.23258 0.24931 0.25876 0.28826 0.28978 Alpha virt. eigenvalues -- 0.29403 0.30250 0.31262 0.32127 0.32483 Alpha virt. eigenvalues -- 0.33430 0.36175 0.38054 0.41421 0.43194 Alpha virt. eigenvalues -- 0.43862 0.43925 0.46981 0.48071 0.48794 Alpha virt. eigenvalues -- 0.49517 0.50028 0.50708 0.51646 0.52374 Alpha virt. eigenvalues -- 0.52782 0.54005 0.54110 0.54682 0.55203 Alpha virt. eigenvalues -- 0.56453 0.56613 0.58510 0.58790 0.59245 Alpha virt. eigenvalues -- 0.59371 0.60168 0.60250 0.60560 0.61121 Alpha virt. eigenvalues -- 0.61193 0.61629 0.61998 0.63680 0.64429 Alpha virt. eigenvalues -- 0.66190 0.67229 0.68760 0.69515 0.73261 Alpha virt. eigenvalues -- 0.73550 0.75184 0.77047 0.77055 0.78055 Alpha virt. eigenvalues -- 0.79369 0.80176 0.80566 0.80568 0.81422 Alpha virt. eigenvalues -- 0.82281 0.82467 0.82839 0.83146 0.84099 Alpha virt. eigenvalues -- 0.84256 0.84827 0.84905 0.87741 0.88355 Alpha virt. eigenvalues -- 0.90032 0.90831 0.91069 0.91439 0.93726 Alpha virt. eigenvalues -- 0.95080 0.97219 0.97349 0.97861 0.99007 Alpha virt. eigenvalues -- 1.00080 1.01996 1.03145 1.03264 1.05236 Alpha virt. eigenvalues -- 1.05491 1.05735 1.06855 1.10677 1.11354 Alpha virt. eigenvalues -- 1.12574 1.12989 1.14686 1.16736 1.17020 Alpha virt. eigenvalues -- 1.17973 1.19608 1.20922 1.21962 1.24796 Alpha virt. eigenvalues -- 1.27286 1.28186 1.30167 1.33184 1.35135 Alpha virt. eigenvalues -- 1.36553 1.37711 1.39104 1.40431 1.41645 Alpha virt. eigenvalues -- 1.42050 1.43339 1.44325 1.44785 1.45934 Alpha virt. eigenvalues -- 1.47078 1.48365 1.48428 1.49372 1.50785 Alpha virt. eigenvalues -- 1.52053 1.52476 1.52959 1.53971 1.59256 Alpha virt. eigenvalues -- 1.64732 1.65736 1.70595 1.72212 1.73495 Alpha virt. eigenvalues -- 1.74591 1.77097 1.77438 1.77952 1.78547 Alpha virt. eigenvalues -- 1.80352 1.80676 1.82439 1.83553 1.85373 Alpha virt. eigenvalues -- 1.85411 1.86664 1.88536 1.89084 1.89589 Alpha virt. eigenvalues -- 1.91576 1.92031 1.92318 1.93514 1.94342 Alpha virt. eigenvalues -- 1.95363 1.96508 1.97298 1.98616 2.00447 Alpha virt. eigenvalues -- 2.03091 2.04832 2.04836 2.06007 2.07051 Alpha virt. eigenvalues -- 2.08751 2.10975 2.12968 2.13722 2.16661 Alpha virt. eigenvalues -- 2.17116 2.18394 2.19405 2.22334 2.22562 Alpha virt. eigenvalues -- 2.23478 2.25306 2.26722 2.28026 2.28416 Alpha virt. eigenvalues -- 2.30701 2.31405 2.32754 2.32874 2.34073 Alpha virt. eigenvalues -- 2.36587 2.38788 2.39713 2.42075 2.44952 Alpha virt. eigenvalues -- 2.49180 2.50981 2.54825 2.58263 2.60125 Alpha virt. eigenvalues -- 2.62026 2.62567 2.62935 2.63566 2.65815 Alpha virt. eigenvalues -- 2.67467 2.67943 2.70440 2.72264 2.73546 Alpha virt. eigenvalues -- 2.73714 2.76495 2.78145 2.80180 2.80984 Alpha virt. eigenvalues -- 2.82252 2.83461 2.84696 2.84855 2.88092 Alpha virt. eigenvalues -- 2.90290 2.94918 2.99930 3.02094 3.08973 Alpha virt. eigenvalues -- 3.11567 3.15383 3.22127 3.24712 3.41191 Alpha virt. eigenvalues -- 3.43927 4.03133 4.07225 4.07430 4.09532 Alpha virt. eigenvalues -- 4.12500 4.15105 4.17908 4.20229 4.28745 Alpha virt. eigenvalues -- 4.31788 4.35200 4.39679 4.42232 4.45181 Alpha virt. eigenvalues -- 4.47256 4.52364 4.58752 4.70667 4.81416 Alpha virt. eigenvalues -- 4.82898 5.02954 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.875005 0.525623 -0.010504 -0.039606 -0.023324 0.510506 2 C 0.525623 5.023022 0.474760 -0.032003 -0.060594 -0.023324 3 C -0.010504 0.474760 4.788139 0.491839 -0.032003 -0.039606 4 C -0.039606 -0.032003 0.491839 4.788138 0.474760 -0.010504 5 C -0.023324 -0.060594 -0.032003 0.474760 5.023022 0.525623 6 C 0.510506 -0.023324 -0.039606 -0.010504 0.525623 4.875004 7 C 0.007568 -0.074470 0.369337 -0.046619 0.011549 -0.000357 8 C -0.000357 0.011549 -0.046619 0.369337 -0.074470 0.007568 9 C -0.000019 0.000737 -0.027998 -0.011556 0.003242 -0.000175 10 C -0.000175 0.003242 -0.011556 -0.027998 0.000737 -0.000019 11 C 0.000002 -0.000228 0.003751 0.000515 0.000010 0.000000 12 H 0.000000 -0.000004 0.000142 0.000006 0.000000 0.000000 13 C 0.000000 0.000002 -0.000205 -0.000006 0.000000 0.000000 14 C 0.000000 0.000000 -0.000006 -0.000205 0.000002 0.000000 15 C 0.000000 0.000010 0.000515 0.003751 -0.000228 0.000002 16 H 0.358781 -0.037064 0.003164 0.000965 0.004278 -0.040471 17 H -0.042298 0.356512 -0.039960 0.004969 0.000487 0.004391 18 H 0.004391 0.000487 0.004969 -0.039960 0.356512 -0.042298 19 H -0.040471 0.004278 0.000965 0.003164 -0.037064 0.358781 20 H 0.000002 -0.000146 0.005447 -0.040693 -0.005747 0.000119 21 H 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000002 0.000000 0.000000 23 H 0.000000 0.000000 0.000006 0.000142 -0.000004 0.000000 24 H 0.000119 -0.005747 -0.040693 0.005447 -0.000146 0.000002 25 C 0.000094 0.000099 -0.021961 -0.002079 -0.003498 -0.000088 26 C -0.000088 -0.003498 -0.002079 -0.021961 0.000099 0.000094 27 H 0.000003 -0.000069 0.000730 0.000656 0.000003 -0.000001 28 H -0.000001 0.000003 0.000656 0.000730 -0.000069 0.000003 29 C 0.000108 -0.000088 -0.001430 -0.007081 0.005121 -0.000202 30 C -0.000202 0.005121 -0.007081 -0.001430 -0.000088 0.000108 31 O 0.000000 -0.000667 0.003395 0.003395 -0.000667 0.000000 32 O 0.000002 0.000005 0.000039 -0.003725 0.001680 -0.000066 33 O -0.000066 0.001680 -0.003725 0.000039 0.000005 0.000002 7 8 9 10 11 12 1 C 0.007568 -0.000357 -0.000019 -0.000175 0.000002 0.000000 2 C -0.074470 0.011549 0.000737 0.003242 -0.000228 -0.000004 3 C 0.369337 -0.046619 -0.027998 -0.011556 0.003751 0.000142 4 C -0.046619 0.369337 -0.011556 -0.027998 0.000515 0.000006 5 C 0.011549 -0.074470 0.003242 0.000737 0.000010 0.000000 6 C -0.000357 0.007568 -0.000175 -0.000019 0.000000 0.000000 7 C 5.431742 -0.060938 -0.041346 0.364241 -0.076568 -0.008157 8 C -0.060938 5.431741 0.364241 -0.041346 0.011931 -0.000182 9 C -0.041346 0.364241 4.755552 0.501844 -0.033244 0.004909 10 C 0.364241 -0.041346 0.501844 4.755552 0.479333 -0.041105 11 C -0.076568 0.011931 -0.033244 0.479333 5.049713 0.355590 12 H -0.008157 -0.000182 0.004909 -0.041105 0.355590 0.588071 13 C 0.007569 -0.000369 -0.038666 -0.011159 0.521844 -0.043412 14 C -0.000369 0.007569 -0.011159 -0.038666 -0.024203 0.004412 15 C 0.011931 -0.076567 0.479332 -0.033244 -0.062741 0.000518 16 H -0.000183 0.000008 0.000000 0.000002 0.000000 0.000000 17 H -0.008697 -0.000181 0.000004 0.000140 -0.000003 0.000002 18 H -0.000181 -0.008697 0.000140 0.000004 0.000000 0.000000 19 H 0.000008 -0.000183 0.000002 0.000000 0.000000 0.000000 20 H 0.000126 0.356191 -0.041589 0.005311 -0.000136 0.000003 21 H -0.000182 0.000009 0.000970 0.003011 -0.037253 -0.005172 22 H 0.000009 -0.000182 0.003011 0.000970 0.004262 -0.000175 23 H -0.000182 -0.008157 -0.041105 0.004909 0.000518 0.000019 24 H 0.356191 0.000126 0.005311 -0.041589 -0.006052 0.005313 25 C -0.018510 0.100813 -0.014415 -0.021191 -0.000062 -0.000008 26 C 0.100813 -0.018510 -0.021191 -0.014415 -0.003336 0.000036 27 H -0.011736 0.000889 -0.001039 -0.003876 0.003291 0.000103 28 H 0.000889 -0.011736 -0.003876 -0.001039 -0.000239 0.000001 29 C 0.000161 -0.005420 0.000984 0.000806 0.000010 0.000000 30 C -0.005420 0.000161 0.000806 0.000984 -0.000033 0.000002 31 O -0.001990 -0.001990 -0.000015 -0.000015 0.000000 0.000000 32 O 0.000015 -0.000186 0.000159 0.000001 0.000000 0.000000 33 O -0.000186 0.000015 0.000001 0.000159 -0.000001 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.358781 -0.042298 0.004391 2 C 0.000002 0.000000 0.000010 -0.037064 0.356512 0.000487 3 C -0.000205 -0.000006 0.000515 0.003164 -0.039960 0.004969 4 C -0.000006 -0.000205 0.003751 0.000965 0.004969 -0.039960 5 C 0.000000 0.000002 -0.000228 0.004278 0.000487 0.356512 6 C 0.000000 0.000000 0.000002 -0.040471 0.004391 -0.042298 7 C 0.007569 -0.000369 0.011931 -0.000183 -0.008697 -0.000181 8 C -0.000369 0.007569 -0.076567 0.000008 -0.000181 -0.008697 9 C -0.038666 -0.011159 0.479332 0.000000 0.000004 0.000140 10 C -0.011159 -0.038666 -0.033244 0.000002 0.000140 0.000004 11 C 0.521844 -0.024203 -0.062741 0.000000 -0.000003 0.000000 12 H -0.043412 0.004412 0.000518 0.000000 0.000002 0.000000 13 C 4.884672 0.512961 -0.024203 0.000000 0.000000 0.000000 14 C 0.512961 4.884672 0.521845 0.000000 0.000000 0.000000 15 C -0.024203 0.521845 5.049713 0.000000 0.000000 -0.000003 16 H 0.000000 0.000000 0.000000 0.579314 -0.005163 -0.000171 17 H 0.000000 0.000000 0.000000 -0.005163 0.579455 0.000017 18 H 0.000000 0.000000 -0.000003 -0.000171 0.000017 0.579455 19 H 0.000000 0.000000 0.000000 -0.004985 -0.000171 -0.005163 20 H 0.000000 0.000147 -0.006052 0.000000 0.000003 0.005369 21 H 0.358681 -0.040378 0.004262 0.000000 0.000000 0.000000 22 H -0.040378 0.358681 -0.037253 0.000000 0.000000 0.000000 23 H 0.004412 -0.043412 0.355590 0.000000 0.000000 0.000002 24 H 0.000147 0.000000 -0.000136 -0.000007 0.005369 0.000003 25 C 0.000116 -0.000163 -0.003336 0.000001 -0.000005 0.000086 26 C -0.000163 0.000116 -0.000062 0.000000 0.000086 -0.000005 27 H 0.000086 -0.000010 -0.000239 0.000000 0.000003 0.000000 28 H -0.000010 0.000086 0.003291 0.000000 0.000000 0.000003 29 C -0.000001 0.000002 -0.000033 0.000000 -0.000003 -0.000015 30 C 0.000002 -0.000001 0.000010 0.000002 -0.000015 -0.000003 31 O 0.000000 0.000000 0.000000 -0.000002 0.000005 0.000005 32 O 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000330 33 O 0.000000 0.000000 0.000000 -0.000003 0.000330 0.000000 19 20 21 22 23 24 1 C -0.040471 0.000002 0.000000 0.000000 0.000000 0.000119 2 C 0.004278 -0.000146 0.000000 0.000000 0.000000 -0.005747 3 C 0.000965 0.005447 0.000002 0.000000 0.000006 -0.040693 4 C 0.003164 -0.040693 0.000000 0.000002 0.000142 0.005447 5 C -0.037064 -0.005747 0.000000 0.000000 -0.000004 -0.000146 6 C 0.358781 0.000119 0.000000 0.000000 0.000000 0.000002 7 C 0.000008 0.000126 -0.000182 0.000009 -0.000182 0.356191 8 C -0.000183 0.356191 0.000009 -0.000182 -0.008157 0.000126 9 C 0.000002 -0.041589 0.000970 0.003011 -0.041105 0.005311 10 C 0.000000 0.005311 0.003011 0.000970 0.004909 -0.041589 11 C 0.000000 -0.000136 -0.037253 0.004262 0.000518 -0.006052 12 H 0.000000 0.000003 -0.005172 -0.000175 0.000019 0.005313 13 C 0.000000 0.000000 0.358681 -0.040378 0.004412 0.000147 14 C 0.000000 0.000147 -0.040378 0.358681 -0.043412 0.000000 15 C 0.000000 -0.006052 0.004262 -0.037253 0.355590 -0.000136 16 H -0.004985 0.000000 0.000000 0.000000 0.000000 -0.000007 17 H -0.000171 0.000003 0.000000 0.000000 0.000000 0.005369 18 H -0.005163 0.005369 0.000000 0.000000 0.000002 0.000003 19 H 0.579314 -0.000007 0.000000 0.000000 0.000000 0.000000 20 H -0.000007 0.567576 0.000000 -0.000007 0.005313 0.000011 21 H 0.000000 0.000000 0.581426 -0.004938 -0.000175 -0.000007 22 H 0.000000 -0.000007 -0.004938 0.581426 -0.005172 0.000000 23 H 0.000000 0.005313 -0.000175 -0.005172 0.588071 0.000003 24 H 0.000000 0.000011 -0.000007 0.000000 0.000003 0.567576 25 C 0.000000 -0.011371 0.000000 -0.000001 0.000036 0.001487 26 C 0.000001 0.001487 -0.000001 0.000000 -0.000008 -0.011371 27 H 0.000000 -0.000035 0.000002 0.000000 0.000001 -0.000316 28 H 0.000000 -0.000316 0.000000 0.000002 0.000103 -0.000035 29 C 0.000002 -0.000200 0.000000 0.000000 0.000002 -0.000019 30 C 0.000000 -0.000019 0.000000 0.000000 0.000000 -0.000200 31 O -0.000002 0.000044 0.000000 0.000000 0.000000 0.000044 32 O -0.000003 0.002028 0.000000 0.000000 0.000000 0.000000 33 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.002028 25 26 27 28 29 30 1 C 0.000094 -0.000088 0.000003 -0.000001 0.000108 -0.000202 2 C 0.000099 -0.003498 -0.000069 0.000003 -0.000088 0.005121 3 C -0.021961 -0.002079 0.000730 0.000656 -0.001430 -0.007081 4 C -0.002079 -0.021961 0.000656 0.000730 -0.007081 -0.001430 5 C -0.003498 0.000099 0.000003 -0.000069 0.005121 -0.000088 6 C -0.000088 0.000094 -0.000001 0.000003 -0.000202 0.000108 7 C -0.018510 0.100813 -0.011736 0.000889 0.000161 -0.005420 8 C 0.100813 -0.018510 0.000889 -0.011736 -0.005420 0.000161 9 C -0.014415 -0.021191 -0.001039 -0.003876 0.000984 0.000806 10 C -0.021191 -0.014415 -0.003876 -0.001039 0.000806 0.000984 11 C -0.000062 -0.003336 0.003291 -0.000239 0.000010 -0.000033 12 H -0.000008 0.000036 0.000103 0.000001 0.000000 0.000002 13 C 0.000116 -0.000163 0.000086 -0.000010 -0.000001 0.000002 14 C -0.000163 0.000116 -0.000010 0.000086 0.000002 -0.000001 15 C -0.003336 -0.000062 -0.000239 0.003291 -0.000033 0.000010 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000002 17 H -0.000005 0.000086 0.000003 0.000000 -0.000003 -0.000015 18 H 0.000086 -0.000005 0.000000 0.000003 -0.000015 -0.000003 19 H 0.000000 0.000001 0.000000 0.000000 0.000002 0.000000 20 H -0.011371 0.001487 -0.000035 -0.000316 -0.000200 -0.000019 21 H 0.000000 -0.000001 0.000002 0.000000 0.000000 0.000000 22 H -0.000001 0.000000 0.000000 0.000002 0.000000 0.000000 23 H 0.000036 -0.000008 0.000001 0.000103 0.000002 0.000000 24 H 0.001487 -0.011371 -0.000316 -0.000035 -0.000019 -0.000200 25 C 5.433178 0.348243 -0.029565 0.359164 0.315872 -0.031156 26 C 0.348243 5.433178 0.359164 -0.029565 -0.031156 0.315872 27 H -0.029565 0.359164 0.523985 -0.003220 0.003734 -0.027675 28 H 0.359164 -0.029565 -0.003220 0.523985 -0.027675 0.003734 29 C 0.315872 -0.031156 0.003734 -0.027675 4.318260 -0.021108 30 C -0.031156 0.315872 -0.027675 0.003734 -0.021108 4.318260 31 O -0.097485 -0.097484 0.002551 0.002551 0.213074 0.213074 32 O -0.074131 0.003725 -0.000031 0.000136 0.601052 0.000059 33 O 0.003725 -0.074131 0.000136 -0.000031 0.000059 0.601052 31 32 33 1 C 0.000000 0.000002 -0.000066 2 C -0.000667 0.000005 0.001680 3 C 0.003395 0.000039 -0.003725 4 C 0.003395 -0.003725 0.000039 5 C -0.000667 0.001680 0.000005 6 C 0.000000 -0.000066 0.000002 7 C -0.001990 0.000015 -0.000186 8 C -0.001990 -0.000186 0.000015 9 C -0.000015 0.000159 0.000001 10 C -0.000015 0.000001 0.000159 11 C 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 C 0.000000 -0.000001 0.000000 16 H -0.000002 0.000000 -0.000003 17 H 0.000005 0.000000 0.000330 18 H 0.000005 0.000330 0.000000 19 H -0.000002 -0.000003 0.000000 20 H 0.000044 0.002028 0.000000 21 H 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 24 H 0.000044 0.000000 0.002028 25 C -0.097485 -0.074131 0.003725 26 C -0.097484 0.003725 -0.074131 27 H 0.002551 -0.000031 0.000136 28 H 0.002551 0.000136 -0.000031 29 C 0.213074 0.601052 0.000059 30 C 0.213074 0.000059 0.601052 31 O 8.356404 -0.064391 -0.064391 32 O -0.064391 7.991364 -0.000029 33 O -0.064391 -0.000029 7.991365 Mulliken atomic charges: 1 1 C -0.125090 2 C -0.169229 3 C 0.137571 4 C 0.137571 5 C -0.169229 6 C -0.125090 7 C -0.306057 8 C -0.306057 9 C 0.166147 10 C 0.166147 11 C -0.186673 12 H 0.139089 13 C -0.131919 14 C -0.131920 15 C -0.186673 16 H 0.141537 17 H 0.144722 18 H 0.144722 19 H 0.141537 20 H 0.157142 21 H 0.139742 22 H 0.139742 23 H 0.139089 24 H 0.157142 25 C -0.233889 26 C -0.233889 27 H 0.182478 28 H 0.182477 29 C 0.635185 30 C 0.635185 31 O -0.465441 32 O -0.458035 33 O -0.458035 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016446 2 C -0.024507 3 C 0.137571 4 C 0.137571 5 C -0.024508 6 C 0.016446 7 C -0.148915 8 C -0.148914 9 C 0.166147 10 C 0.166147 11 C -0.047583 13 C 0.007822 14 C 0.007822 15 C -0.047583 25 C -0.051412 26 C -0.051412 29 C 0.635185 30 C 0.635185 31 O -0.465441 32 O -0.458035 33 O -0.458035 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.007547 2 C -0.001221 3 C -0.075179 4 C -0.075180 5 C -0.001221 6 C -0.007547 7 C 0.256229 8 C 0.256231 9 C -0.062031 10 C -0.062030 11 C -0.004589 12 H 0.023714 13 C -0.021947 14 C -0.021947 15 C -0.004589 16 H 0.020021 17 H 0.030360 18 H 0.030359 19 H 0.020021 20 H 0.004335 21 H 0.016932 22 H 0.016932 23 H 0.023714 24 H 0.004335 25 C -0.220350 26 C -0.220347 27 H 0.033997 28 H 0.033997 29 C 1.042820 30 C 1.042819 31 O -0.719972 32 O -0.675559 33 O -0.675559 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012473 2 C 0.029138 3 C -0.075179 4 C -0.075180 5 C 0.029139 6 C 0.012473 7 C 0.260565 8 C 0.260567 9 C -0.062031 10 C -0.062030 11 C 0.019125 12 H 0.000000 13 C -0.005015 14 C -0.005015 15 C 0.019126 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 C -0.186353 26 C -0.186350 27 H 0.000000 28 H 0.000000 29 C 1.042820 30 C 1.042819 31 O -0.719972 32 O -0.675559 33 O -0.675559 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 4691.4129 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9276 Y= 2.4352 Z= 0.0000 Tot= 5.4965 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.1053 YY= -120.4398 ZZ= -117.6587 XY= -14.1742 XZ= 0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6293 YY= -2.7052 ZZ= 0.0759 XY= -14.1742 XZ= 0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 37.0595 YYY= -27.9508 ZZZ= -0.0014 XYY= -15.3510 XXY= 29.1923 XXZ= -0.0006 XZZ= 27.6249 YZZ= 24.8213 YYZ= 0.0015 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3264.9734 YYYY= -1476.8407 ZZZZ= -1224.3731 XXXY= -92.5059 XXXZ= 0.0021 YYYX= -13.3021 YYYZ= 0.0006 ZZZX= 0.0038 ZZZY= 0.0037 XXYY= -848.5403 XXZZ= -784.5696 YYZZ= -477.6100 XXYZ= 0.0012 YYXZ= -0.0019 ZZXY= -60.2996 N-N= 1.633840578106D+03 E-N=-5.403976544700D+03 KE= 9.103020463003D+02 Exact polarizability: 264.138 -22.102 141.186 0.000 0.001 190.846 Approx polarizability: 425.062 -33.863 241.820 0.001 0.003 400.530 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 --- -469.2784 -12.0985 -7.9147 -2.5846 -0.0011 0.0000 Low frequencies --- 0.0003 53.7106 75.1473 ****** 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 -- -469.2779 53.6897 75.1430 Red. masses -- 9.1140 9.5397 6.7728 Frc consts -- 1.1825 0.0162 0.0225 IR Inten -- 5.5006 1.6999 3.2901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 -0.03 -0.01 0.15 0.13 0.30 0.00 2 6 -0.03 -0.01 -0.01 -0.06 -0.02 0.12 0.04 0.15 0.00 3 6 0.04 0.01 -0.02 -0.03 -0.01 0.08 -0.03 0.02 0.00 4 6 0.04 0.01 0.02 0.03 0.01 0.08 -0.03 0.02 0.00 5 6 -0.03 -0.01 0.01 0.06 0.02 0.12 0.04 0.15 0.00 6 6 0.00 -0.02 0.02 0.03 0.01 0.15 0.13 0.30 0.00 7 6 0.12 0.40 -0.08 -0.05 0.00 0.04 -0.05 0.00 0.00 8 6 0.12 0.40 0.08 0.05 0.00 0.04 -0.05 0.00 0.00 9 6 -0.03 0.03 0.02 0.02 -0.01 -0.01 -0.05 0.00 0.00 10 6 -0.03 0.03 -0.02 -0.02 0.01 -0.01 -0.05 0.00 0.00 11 6 0.01 -0.02 -0.01 -0.05 0.01 -0.05 -0.05 0.03 0.00 12 1 0.01 0.01 -0.01 -0.09 0.02 -0.05 -0.05 0.03 0.00 13 6 -0.01 -0.01 -0.01 -0.03 0.01 -0.10 -0.05 0.05 0.00 14 6 -0.01 -0.01 0.01 0.03 -0.01 -0.10 -0.05 0.05 0.00 15 6 0.01 -0.02 0.01 0.05 -0.01 -0.05 -0.05 0.03 0.00 16 1 0.00 0.00 0.00 -0.06 -0.02 0.18 0.20 0.43 0.00 17 1 -0.01 0.01 -0.01 -0.11 -0.03 0.12 0.04 0.16 0.00 18 1 -0.01 0.01 0.01 0.11 0.03 0.12 0.04 0.16 0.00 19 1 0.00 0.00 0.00 0.06 0.02 0.18 0.20 0.43 0.00 20 1 0.09 0.29 0.07 0.09 0.02 0.04 -0.05 0.01 0.00 21 1 -0.01 0.00 -0.01 -0.04 0.01 -0.13 -0.04 0.07 0.00 22 1 -0.01 0.00 0.01 0.04 -0.01 -0.13 -0.04 0.07 0.00 23 1 0.01 0.01 0.01 0.09 -0.02 -0.05 -0.05 0.03 0.00 24 1 0.09 0.29 -0.07 -0.09 -0.02 0.04 -0.05 0.01 0.00 25 6 -0.07 -0.41 -0.10 -0.08 0.05 0.09 0.01 -0.04 0.00 26 6 -0.07 -0.41 0.10 0.08 -0.05 0.09 0.01 -0.04 0.00 27 1 0.07 0.15 -0.09 0.17 -0.04 0.20 0.04 0.01 0.00 28 1 0.07 0.15 0.09 -0.17 0.04 0.20 0.04 0.01 0.00 29 6 -0.02 -0.04 -0.01 -0.14 0.13 -0.07 0.01 -0.15 0.00 30 6 -0.02 -0.04 0.01 0.14 -0.13 -0.07 0.01 -0.15 0.00 31 8 -0.03 0.03 0.00 0.00 0.00 -0.18 0.00 -0.20 0.00 32 8 0.00 0.02 0.00 -0.28 0.29 -0.12 0.02 -0.22 0.00 33 8 0.00 0.02 0.00 0.28 -0.29 -0.12 0.02 -0.22 0.00 4 5 6 A A A Frequencies -- 85.4965 87.5775 136.2518 Red. masses -- 5.5808 5.6587 5.3097 Frc consts -- 0.0240 0.0256 0.0581 IR Inten -- 0.7823 0.0196 0.0259 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.00 0.03 0.08 0.00 0.03 0.05 0.06 2 6 0.07 -0.05 0.00 0.06 0.15 -0.03 0.04 0.08 0.05 3 6 0.04 -0.10 0.00 0.03 0.07 -0.04 0.01 0.02 0.03 4 6 0.04 -0.10 0.00 -0.03 -0.07 -0.04 -0.01 -0.02 0.03 5 6 0.07 -0.05 0.00 -0.06 -0.15 -0.03 -0.04 -0.08 0.05 6 6 0.11 0.01 0.00 -0.03 -0.08 0.00 -0.03 -0.05 0.06 7 6 0.02 -0.12 0.00 0.06 0.17 -0.07 -0.02 -0.05 0.03 8 6 0.02 -0.12 0.00 -0.06 -0.17 -0.07 0.02 0.05 0.03 9 6 0.02 -0.10 0.00 -0.02 -0.07 -0.03 0.01 0.06 0.03 10 6 0.02 -0.10 0.00 0.02 0.07 -0.03 -0.01 -0.06 0.03 11 6 0.04 0.07 0.00 0.06 0.16 0.01 -0.02 -0.22 0.05 12 1 0.04 0.08 0.00 0.10 0.29 0.00 -0.02 -0.39 0.05 13 6 0.06 0.28 0.00 0.03 0.09 0.04 -0.01 -0.14 0.06 14 6 0.06 0.28 0.00 -0.03 -0.09 0.04 0.01 0.14 0.06 15 6 0.04 0.07 0.00 -0.06 -0.16 0.01 0.02 0.22 0.05 16 1 0.14 0.06 0.00 0.06 0.15 0.01 0.05 0.10 0.07 17 1 0.07 -0.05 0.00 0.11 0.28 -0.03 0.05 0.15 0.05 18 1 0.07 -0.05 0.00 -0.11 -0.28 -0.03 -0.05 -0.15 0.05 19 1 0.14 0.06 0.00 -0.06 -0.15 0.01 -0.05 -0.10 0.07 20 1 0.02 -0.12 0.00 -0.08 -0.22 -0.08 0.01 0.01 0.03 21 1 0.07 0.45 0.00 0.05 0.16 0.07 -0.02 -0.26 0.06 22 1 0.07 0.45 0.00 -0.05 -0.16 0.07 0.02 0.26 0.06 23 1 0.04 0.08 0.00 -0.10 -0.29 0.00 0.02 0.39 0.05 24 1 0.02 -0.12 0.00 0.08 0.22 -0.08 -0.01 -0.01 0.03 25 6 -0.09 -0.12 0.00 0.03 0.05 -0.02 0.03 -0.05 -0.15 26 6 -0.09 -0.12 0.00 -0.03 -0.05 -0.02 -0.03 0.05 -0.15 27 1 -0.12 -0.16 0.00 -0.02 0.00 -0.05 -0.07 0.03 -0.20 28 1 -0.12 -0.16 0.00 0.02 0.00 -0.05 0.07 -0.03 -0.20 29 6 -0.10 0.00 0.00 0.03 0.08 0.03 0.07 0.03 -0.07 30 6 -0.10 0.00 0.00 -0.03 -0.08 0.03 -0.07 -0.03 -0.07 31 8 -0.09 0.06 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 32 8 -0.11 0.06 0.00 0.09 0.20 0.06 0.12 0.15 -0.04 33 8 -0.11 0.06 0.00 -0.09 -0.20 0.06 -0.12 -0.15 -0.04 7 8 9 A A A Frequencies -- 146.6471 151.8265 178.5682 Red. masses -- 4.5738 8.8611 14.2772 Frc consts -- 0.0580 0.1203 0.2682 IR Inten -- 0.1893 2.8659 1.9725 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 -0.02 -0.04 -0.14 0.00 0.00 0.04 0.00 2 6 0.11 0.20 -0.02 0.06 0.04 0.00 -0.04 -0.02 0.00 3 6 0.03 0.06 -0.01 0.12 0.14 0.00 -0.05 -0.06 0.00 4 6 -0.03 -0.06 -0.01 0.12 0.14 0.00 -0.05 -0.06 0.00 5 6 -0.11 -0.20 -0.02 0.06 0.04 0.00 -0.04 -0.02 0.00 6 6 -0.07 -0.13 -0.02 -0.04 -0.14 0.00 0.00 0.04 0.00 7 6 0.01 0.04 -0.02 0.10 0.11 0.00 -0.04 -0.05 0.00 8 6 -0.01 -0.04 -0.02 0.10 0.11 0.00 -0.04 -0.05 0.00 9 6 0.00 0.03 -0.03 0.11 0.05 0.00 -0.05 -0.03 0.00 10 6 0.00 -0.03 -0.03 0.11 0.05 0.00 -0.05 -0.03 0.00 11 6 -0.03 -0.11 -0.05 0.11 0.02 0.00 -0.05 -0.01 0.00 12 1 -0.06 -0.20 -0.05 0.11 0.03 0.00 -0.05 -0.01 0.00 13 6 -0.01 -0.08 -0.07 0.11 0.00 0.00 -0.05 0.01 0.00 14 6 0.01 0.08 -0.07 0.11 0.00 0.00 -0.05 0.01 0.00 15 6 0.03 0.11 -0.05 0.11 0.02 0.00 -0.05 -0.01 0.00 16 1 0.13 0.24 -0.02 -0.11 -0.27 0.00 0.03 0.10 0.00 17 1 0.20 0.36 -0.02 0.07 0.04 0.00 -0.04 -0.02 0.00 18 1 -0.20 -0.36 -0.02 0.07 0.04 0.00 -0.04 -0.02 0.00 19 1 -0.13 -0.24 -0.02 -0.11 -0.27 0.00 0.03 0.10 0.00 20 1 0.01 -0.01 -0.02 0.11 0.13 0.00 -0.04 -0.04 0.00 21 1 -0.03 -0.14 -0.08 0.11 -0.01 0.00 -0.05 0.03 0.00 22 1 0.03 0.14 -0.08 0.11 -0.01 0.00 -0.05 0.03 0.00 23 1 0.06 0.20 -0.05 0.11 0.03 0.00 -0.05 -0.01 0.00 24 1 -0.01 0.01 -0.02 0.11 0.13 0.00 -0.04 -0.04 0.00 25 6 -0.02 0.04 0.12 -0.13 0.18 0.00 0.07 -0.08 0.00 26 6 0.02 -0.04 0.12 -0.13 0.18 0.00 0.07 -0.08 0.00 27 1 0.06 -0.02 0.15 -0.14 0.13 0.02 0.04 -0.14 0.00 28 1 -0.06 0.02 0.15 -0.14 0.13 -0.02 0.04 -0.14 0.00 29 6 -0.06 -0.02 0.05 -0.15 -0.02 -0.01 0.08 0.10 -0.02 30 6 0.06 0.02 0.05 -0.15 -0.02 0.01 0.08 0.10 0.02 31 8 0.00 0.00 0.02 -0.15 0.00 0.00 0.12 0.77 0.00 32 8 -0.11 -0.09 0.03 -0.15 -0.29 -0.03 0.06 -0.30 -0.05 33 8 0.11 0.09 0.03 -0.15 -0.29 0.03 0.06 -0.30 0.05 10 11 12 A A A Frequencies -- 213.0357 286.0650 291.9018 Red. masses -- 4.6662 4.9380 4.3778 Frc consts -- 0.1248 0.2381 0.2198 IR Inten -- 0.3771 6.7612 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 0.13 0.09 0.08 0.00 -0.02 -0.09 -0.10 2 6 -0.13 -0.02 0.01 -0.05 -0.16 0.00 0.03 -0.08 0.00 3 6 -0.02 0.03 -0.10 -0.06 -0.16 0.00 0.03 0.05 0.10 4 6 0.02 -0.03 -0.10 -0.06 -0.16 0.00 -0.03 -0.05 0.10 5 6 0.13 0.02 0.01 -0.05 -0.16 0.00 -0.03 0.08 0.00 6 6 0.08 0.05 0.13 0.09 0.08 0.00 0.02 0.09 -0.10 7 6 0.04 0.14 -0.15 0.03 -0.01 0.00 0.08 0.25 0.05 8 6 -0.04 -0.14 -0.15 0.03 -0.01 0.00 -0.08 -0.25 0.05 9 6 -0.03 -0.01 -0.11 0.05 0.20 0.00 0.00 -0.05 0.10 10 6 0.03 0.01 -0.11 0.05 0.20 0.00 0.00 0.05 0.10 11 6 0.09 -0.10 0.01 0.06 0.19 0.00 -0.07 -0.05 0.00 12 1 0.20 -0.18 0.01 0.07 0.25 0.00 -0.19 -0.09 0.00 13 6 0.04 -0.09 0.12 0.04 -0.13 0.00 -0.03 -0.09 -0.10 14 6 -0.04 0.09 0.12 0.04 -0.13 0.00 0.03 0.09 -0.10 15 6 -0.09 0.10 0.01 0.06 0.19 0.00 0.07 0.05 0.00 16 1 -0.16 -0.10 0.20 0.17 0.24 0.00 -0.05 -0.19 -0.14 17 1 -0.27 -0.02 0.01 -0.08 -0.21 0.00 0.10 -0.18 0.00 18 1 0.27 0.02 0.01 -0.08 -0.21 0.00 -0.10 0.18 0.00 19 1 0.16 0.10 0.20 0.17 0.24 0.00 0.05 0.19 -0.14 20 1 -0.03 -0.12 -0.14 0.05 -0.01 0.00 -0.11 -0.35 0.05 21 1 0.07 -0.18 0.19 0.02 -0.34 0.00 -0.07 -0.19 -0.15 22 1 -0.07 0.18 0.19 0.02 -0.34 0.00 0.07 0.19 -0.15 23 1 -0.20 0.18 0.01 0.07 0.25 0.00 0.19 0.09 0.00 24 1 0.03 0.12 -0.14 0.05 -0.01 0.00 0.11 0.35 0.05 25 6 0.00 0.09 0.03 -0.01 0.01 0.00 0.01 0.06 -0.01 26 6 0.00 -0.09 0.03 -0.01 0.01 0.00 -0.01 -0.06 -0.01 27 1 0.03 -0.04 0.05 -0.02 -0.03 0.01 0.03 0.05 -0.03 28 1 -0.03 0.04 0.05 -0.02 -0.03 -0.01 -0.03 -0.05 -0.03 29 6 -0.03 0.02 0.01 -0.03 0.00 0.00 -0.01 0.01 -0.02 30 6 0.03 -0.02 0.01 -0.03 0.00 0.00 0.01 -0.01 -0.02 31 8 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 32 8 -0.02 -0.05 0.01 -0.07 0.00 -0.02 0.02 0.00 -0.01 33 8 0.02 0.05 0.01 -0.07 0.00 0.02 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 362.3365 386.1033 393.5585 Red. masses -- 4.2436 4.5857 7.7343 Frc consts -- 0.3283 0.4028 0.7058 IR Inten -- 1.8761 0.0080 0.7447 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.00 0.07 -0.04 -0.04 -0.20 0.07 0.00 2 6 0.16 0.13 -0.01 0.13 -0.07 0.10 -0.10 0.15 0.04 3 6 0.07 0.03 0.00 0.05 -0.02 0.20 -0.09 0.04 0.00 4 6 0.07 0.03 0.00 -0.05 0.02 0.20 -0.09 0.04 0.00 5 6 0.16 0.13 0.01 -0.13 0.07 0.10 -0.10 0.15 -0.04 6 6 0.03 -0.12 0.00 -0.07 0.04 -0.04 -0.20 0.07 0.00 7 6 -0.03 -0.08 0.00 -0.02 0.01 0.00 -0.02 -0.07 0.05 8 6 -0.03 -0.08 0.00 0.02 -0.01 0.00 -0.02 -0.07 -0.05 9 6 -0.05 0.06 0.00 -0.06 0.01 -0.20 0.08 -0.02 0.00 10 6 -0.05 0.06 0.00 0.06 -0.01 -0.20 0.08 -0.02 0.00 11 6 -0.07 0.18 -0.01 0.14 -0.01 -0.10 0.14 0.01 0.03 12 1 -0.07 0.29 -0.01 0.27 -0.02 -0.11 0.17 0.02 0.03 13 6 -0.10 -0.08 0.00 0.07 -0.01 0.04 0.18 -0.03 0.00 14 6 -0.10 -0.08 0.00 -0.07 0.01 0.04 0.18 -0.03 0.00 15 6 -0.07 0.18 0.01 -0.14 0.01 -0.10 0.14 0.01 -0.03 16 1 -0.05 -0.24 0.01 0.12 -0.07 -0.15 -0.21 0.02 -0.04 17 1 0.24 0.25 -0.02 0.24 -0.14 0.10 -0.08 0.24 0.03 18 1 0.24 0.25 0.02 -0.24 0.14 0.10 -0.08 0.24 -0.03 19 1 -0.05 -0.24 -0.01 -0.12 0.07 -0.15 -0.21 0.02 0.04 20 1 -0.04 -0.12 0.00 0.27 -0.08 0.00 -0.03 -0.08 -0.05 21 1 -0.11 -0.20 0.01 0.14 -0.02 0.15 0.17 -0.03 -0.03 22 1 -0.11 -0.20 -0.01 -0.14 0.02 0.15 0.17 -0.03 0.03 23 1 -0.07 0.29 0.01 -0.27 0.02 -0.11 0.17 0.02 -0.03 24 1 -0.04 -0.12 0.00 -0.27 0.08 0.00 -0.03 -0.08 0.05 25 6 0.02 -0.10 0.01 0.00 0.00 0.00 0.11 -0.14 0.03 26 6 0.02 -0.10 -0.01 0.00 0.00 0.00 0.11 -0.14 -0.03 27 1 0.01 -0.12 0.00 0.00 0.01 0.00 0.12 -0.17 0.00 28 1 0.01 -0.12 0.00 0.00 -0.01 0.00 0.12 -0.17 0.00 29 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.06 -0.07 0.00 30 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.06 -0.07 0.00 31 8 0.03 0.02 0.00 0.00 0.00 0.00 0.18 0.01 0.00 32 8 -0.04 0.01 -0.01 0.00 0.00 0.00 -0.22 0.03 -0.11 33 8 -0.04 0.01 0.01 0.00 0.00 0.00 -0.22 0.03 0.11 16 17 18 A A A Frequencies -- 411.6078 429.1235 485.5160 Red. masses -- 7.3284 6.4559 3.2843 Frc consts -- 0.7315 0.7004 0.4561 IR Inten -- 6.1265 0.1584 6.7824 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 0.00 0.05 0.05 0.02 -0.01 -0.05 0.00 2 6 0.05 -0.11 -0.03 0.02 -0.02 0.03 0.07 0.09 -0.01 3 6 0.06 0.00 0.00 -0.01 -0.08 0.03 -0.09 -0.15 0.00 4 6 0.06 0.00 0.00 0.01 0.08 0.03 -0.09 -0.15 0.00 5 6 0.05 -0.11 0.03 -0.02 0.02 0.03 0.07 0.09 0.01 6 6 0.13 -0.04 0.00 -0.05 -0.05 0.02 -0.01 -0.05 0.00 7 6 0.03 0.09 -0.03 -0.01 -0.06 0.01 0.01 -0.01 0.00 8 6 0.03 0.09 0.03 0.01 0.06 0.01 0.01 -0.01 0.00 9 6 -0.05 0.04 0.00 0.02 0.07 0.03 0.01 0.19 0.00 10 6 -0.05 0.04 0.00 -0.02 -0.07 0.03 0.01 0.19 0.00 11 6 -0.12 -0.11 -0.02 -0.02 -0.01 0.02 0.00 -0.12 0.01 12 1 -0.15 -0.26 -0.02 -0.03 0.01 0.02 -0.03 -0.46 0.02 13 6 -0.13 0.07 0.00 -0.01 0.06 0.01 0.02 0.06 0.00 14 6 -0.13 0.07 0.00 0.01 -0.06 0.01 0.02 0.06 0.00 15 6 -0.12 -0.11 0.02 0.02 0.01 0.02 0.00 -0.12 -0.01 16 1 0.13 -0.01 0.03 0.11 0.11 -0.01 0.03 0.02 0.01 17 1 0.02 -0.21 -0.02 0.03 0.00 0.03 0.22 0.36 -0.02 18 1 0.02 -0.21 0.02 -0.03 0.00 0.03 0.22 0.36 0.02 19 1 0.13 -0.01 -0.03 -0.11 -0.11 -0.01 0.03 0.02 -0.01 20 1 0.04 0.13 0.04 0.01 0.07 0.02 0.02 -0.01 0.00 21 1 -0.12 0.11 0.03 -0.02 0.13 -0.01 0.01 -0.03 -0.01 22 1 -0.12 0.11 -0.03 0.02 -0.13 -0.01 0.01 -0.03 0.01 23 1 -0.15 -0.26 0.02 0.03 -0.01 0.02 -0.03 -0.46 -0.02 24 1 0.04 0.13 -0.04 -0.01 -0.07 0.02 0.02 -0.01 0.00 25 6 0.13 0.09 0.01 0.01 0.37 0.03 -0.01 0.00 0.00 26 6 0.13 0.09 -0.01 -0.01 -0.37 0.03 -0.01 0.00 0.00 27 1 0.19 0.15 0.01 0.10 -0.41 0.19 -0.02 -0.02 0.00 28 1 0.19 0.15 -0.01 -0.10 0.41 0.19 -0.02 -0.02 0.00 29 6 0.08 0.00 -0.02 0.02 0.19 -0.08 -0.02 0.01 0.00 30 6 0.08 0.00 0.02 -0.02 -0.19 -0.08 -0.02 0.01 0.00 31 8 0.21 -0.04 0.00 0.00 0.00 -0.07 -0.03 0.00 0.00 32 8 -0.25 0.01 -0.16 0.13 -0.08 -0.06 0.01 0.00 0.01 33 8 -0.25 0.01 0.16 -0.13 0.08 -0.06 0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 520.9468 527.1001 546.7742 Red. masses -- 3.3567 4.4265 5.1050 Frc consts -- 0.5367 0.7246 0.8992 IR Inten -- 26.5048 0.0012 0.1506 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.03 0.17 -0.07 0.14 0.05 0.11 2 6 -0.03 -0.06 0.01 -0.09 -0.06 -0.02 0.03 -0.10 0.03 3 6 0.10 0.18 0.00 -0.13 -0.08 0.05 0.06 -0.12 -0.08 4 6 0.10 0.18 0.00 0.13 0.08 0.05 -0.06 0.12 -0.08 5 6 -0.03 -0.06 -0.01 0.09 0.06 -0.02 -0.03 0.10 0.03 6 6 0.02 0.04 0.00 -0.03 -0.17 -0.07 -0.14 -0.05 0.11 7 6 -0.03 -0.09 0.05 -0.12 0.04 0.00 0.19 -0.06 0.00 8 6 -0.03 -0.09 -0.05 0.12 -0.04 0.00 -0.19 0.06 0.00 9 6 0.02 0.18 0.00 0.06 -0.14 -0.05 -0.12 -0.08 0.08 10 6 0.02 0.18 0.00 -0.06 0.14 -0.05 0.12 0.08 0.08 11 6 -0.01 -0.06 0.00 -0.04 0.09 0.02 0.08 0.07 -0.03 12 1 -0.04 -0.34 0.00 0.05 0.07 0.02 -0.07 0.07 -0.03 13 6 0.00 0.03 0.00 -0.07 -0.15 0.07 0.09 -0.13 -0.11 14 6 0.00 0.03 0.00 0.07 0.15 0.07 -0.09 0.13 -0.11 15 6 -0.01 -0.06 0.00 0.04 -0.09 0.02 -0.08 -0.07 -0.03 16 1 -0.05 -0.09 0.00 0.12 0.38 -0.04 0.25 0.16 0.04 17 1 -0.19 -0.34 0.01 0.00 -0.09 -0.02 -0.10 -0.01 0.03 18 1 -0.19 -0.34 -0.01 0.00 0.09 -0.02 0.10 0.01 0.03 19 1 -0.05 -0.09 0.00 -0.12 -0.38 -0.04 -0.25 -0.16 0.04 20 1 -0.08 -0.26 -0.07 0.17 -0.05 0.00 -0.29 0.08 0.00 21 1 -0.01 -0.09 0.00 -0.11 -0.35 0.03 0.11 -0.31 -0.04 22 1 -0.01 -0.09 0.00 0.11 0.35 0.03 -0.11 0.31 -0.04 23 1 -0.04 -0.34 0.00 -0.05 -0.07 0.02 0.07 -0.07 -0.03 24 1 -0.08 -0.26 0.07 -0.17 0.05 0.00 0.29 -0.08 0.00 25 6 -0.01 -0.09 0.01 0.00 0.00 0.00 -0.03 -0.02 0.00 26 6 -0.01 -0.09 -0.01 0.00 0.00 0.00 0.03 0.02 0.00 27 1 -0.03 -0.15 0.01 0.02 0.04 0.00 0.03 -0.03 0.03 28 1 -0.03 -0.15 -0.01 -0.02 -0.04 0.00 -0.03 0.03 0.03 29 6 -0.02 -0.05 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.01 30 6 -0.02 -0.05 -0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 31 8 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 32 8 0.01 0.01 0.03 0.00 0.00 0.00 0.02 0.00 0.01 33 8 0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 0.01 22 23 24 A A A Frequencies -- 580.6133 605.5203 619.4071 Red. masses -- 3.8958 4.8501 6.9029 Frc consts -- 0.7738 1.0478 1.5604 IR Inten -- 0.0052 6.3548 5.8740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.00 -0.01 -0.09 0.02 -0.16 0.09 0.02 2 6 0.05 0.11 -0.01 0.06 0.05 0.01 -0.01 0.01 0.23 3 6 0.03 0.07 -0.01 0.03 0.00 -0.01 0.11 -0.07 0.02 4 6 -0.03 -0.07 -0.01 -0.03 0.00 -0.01 0.11 -0.07 -0.02 5 6 -0.05 -0.11 -0.01 -0.06 -0.05 0.01 -0.01 0.01 -0.23 6 6 0.09 0.13 0.00 0.01 0.09 0.02 -0.16 0.09 -0.02 7 6 -0.04 -0.09 0.03 -0.01 -0.07 -0.02 0.14 -0.05 -0.01 8 6 0.04 0.09 0.03 0.01 0.07 -0.02 0.14 -0.05 0.01 9 6 0.00 -0.08 -0.02 0.02 -0.03 0.00 0.11 0.01 0.03 10 6 0.00 0.08 -0.02 -0.02 0.03 0.00 0.11 0.01 -0.03 11 6 0.01 0.11 -0.01 -0.02 0.09 0.01 -0.02 0.00 -0.21 12 1 0.03 0.11 -0.01 -0.01 0.10 0.02 -0.03 -0.04 -0.20 13 6 -0.02 -0.14 0.01 -0.03 -0.10 0.01 -0.17 0.02 -0.02 14 6 0.02 0.14 0.01 0.03 0.10 0.01 -0.17 0.02 0.02 15 6 -0.01 -0.11 -0.01 0.02 -0.09 0.01 -0.02 0.00 0.21 16 1 -0.19 -0.30 0.01 -0.05 -0.18 -0.01 -0.06 0.04 -0.17 17 1 0.06 0.12 -0.01 0.05 0.07 0.01 -0.01 0.03 0.23 18 1 -0.06 -0.12 -0.01 -0.05 -0.07 0.01 -0.01 0.03 -0.23 19 1 0.19 0.30 0.01 0.05 0.18 -0.01 -0.06 0.04 0.17 20 1 0.07 0.16 0.03 0.00 0.04 -0.02 0.19 -0.08 0.01 21 1 -0.03 -0.33 0.01 -0.05 -0.23 -0.01 -0.07 -0.01 0.15 22 1 0.03 0.33 0.01 0.05 0.23 -0.01 -0.07 -0.01 -0.15 23 1 -0.03 -0.11 -0.01 0.01 -0.10 0.02 -0.03 -0.04 0.20 24 1 -0.07 -0.16 0.03 0.00 -0.04 -0.02 0.19 -0.08 -0.01 25 6 -0.08 -0.01 0.07 0.16 0.11 -0.11 0.02 -0.01 -0.02 26 6 0.08 0.01 0.07 -0.16 -0.11 -0.11 0.02 -0.01 0.02 27 1 0.17 -0.03 0.21 -0.34 -0.18 -0.28 -0.12 -0.14 -0.06 28 1 -0.17 0.03 0.21 0.34 0.18 -0.28 -0.12 -0.14 0.06 29 6 -0.05 0.04 -0.05 0.16 0.03 0.10 -0.01 0.07 -0.13 30 6 0.05 -0.04 -0.05 -0.16 -0.03 0.10 -0.01 0.07 0.13 31 8 0.00 0.00 -0.07 0.00 0.00 0.12 -0.10 -0.04 0.00 32 8 0.10 -0.01 0.01 -0.16 -0.01 -0.06 0.05 -0.01 -0.13 33 8 -0.10 0.01 0.01 0.16 0.01 -0.06 0.05 -0.01 0.13 25 26 27 A A A Frequencies -- 626.5304 646.5869 676.1253 Red. masses -- 9.2987 6.4612 6.0323 Frc consts -- 2.1506 1.5915 1.6248 IR Inten -- 9.9179 3.3990 1.7669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.01 0.08 -0.05 -0.03 -0.16 0.10 -0.09 2 6 -0.01 0.00 0.10 -0.04 0.02 -0.24 -0.14 0.07 -0.05 3 6 0.03 -0.05 0.02 -0.14 0.06 0.00 -0.08 0.06 0.05 4 6 0.03 -0.05 -0.02 -0.14 0.06 0.00 0.08 -0.06 0.05 5 6 -0.01 0.00 -0.10 -0.04 0.02 0.24 0.14 -0.07 -0.05 6 6 -0.07 0.03 -0.01 0.08 -0.05 0.03 0.16 -0.10 -0.09 7 6 0.09 0.02 0.02 0.01 0.02 0.25 0.00 0.00 0.18 8 6 0.09 0.02 -0.02 0.01 0.02 -0.25 0.00 0.00 0.18 9 6 0.09 -0.02 0.01 0.15 -0.03 0.00 -0.11 0.01 0.06 10 6 0.09 -0.02 -0.01 0.15 -0.03 0.00 0.11 -0.01 0.06 11 6 -0.01 0.00 -0.16 0.04 -0.01 -0.24 0.16 -0.02 -0.05 12 1 -0.01 0.01 -0.16 0.06 0.06 -0.24 0.03 0.00 -0.05 13 6 -0.12 0.01 -0.01 -0.09 0.00 -0.02 0.19 -0.02 -0.10 14 6 -0.12 0.01 0.01 -0.09 0.00 0.02 -0.19 0.02 -0.10 15 6 -0.01 0.00 0.16 0.04 -0.01 0.24 -0.16 0.02 -0.05 16 1 -0.01 0.05 -0.07 0.02 0.06 0.16 -0.25 0.15 0.09 17 1 0.03 0.05 0.10 -0.01 0.08 -0.24 -0.04 0.01 -0.06 18 1 0.03 0.05 -0.10 -0.01 0.08 0.24 0.04 -0.01 -0.06 19 1 -0.01 0.05 0.07 0.02 0.06 -0.16 0.25 -0.15 0.09 20 1 0.16 0.13 -0.01 0.02 0.04 -0.25 0.04 0.15 0.20 21 1 -0.04 0.02 0.12 0.02 0.07 0.16 0.30 -0.02 0.09 22 1 -0.04 0.02 -0.12 0.02 0.07 -0.16 -0.30 0.02 0.09 23 1 -0.01 0.01 0.16 0.06 0.06 0.24 -0.03 0.00 -0.05 24 1 0.16 0.13 0.01 0.02 0.04 0.25 -0.04 -0.15 0.20 25 6 -0.03 0.03 0.05 0.00 -0.03 0.00 0.07 0.03 0.04 26 6 -0.03 0.03 -0.05 0.00 -0.03 0.00 -0.07 -0.03 0.04 27 1 0.18 0.04 0.19 -0.03 -0.03 -0.04 -0.09 0.00 0.01 28 1 0.18 0.04 -0.19 -0.03 -0.03 0.04 0.09 0.00 0.01 29 6 0.01 -0.07 0.31 -0.01 -0.01 -0.04 0.09 0.03 0.00 30 6 0.01 -0.07 -0.31 -0.01 -0.01 0.04 -0.09 -0.03 0.00 31 8 0.20 0.06 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 32 8 -0.11 -0.01 0.33 0.01 0.01 -0.03 -0.01 0.00 -0.06 33 8 -0.11 -0.01 -0.33 0.01 0.01 0.03 0.01 0.00 -0.06 28 29 30 A A A Frequencies -- 712.7383 735.0097 762.2012 Red. masses -- 8.6235 6.8790 6.7544 Frc consts -- 2.5810 2.1896 2.3119 IR Inten -- 18.8484 10.2641 4.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 -0.01 -0.01 0.01 0.05 -0.03 0.03 2 6 0.03 -0.03 0.00 0.02 -0.02 0.06 0.02 -0.01 -0.01 3 6 0.03 0.00 -0.03 0.01 -0.01 0.02 0.01 0.00 -0.03 4 6 -0.03 0.00 -0.03 0.01 -0.01 -0.02 -0.01 0.00 -0.03 5 6 -0.03 0.03 0.00 0.02 -0.02 -0.06 -0.02 0.01 -0.01 6 6 -0.06 0.02 0.03 -0.01 -0.01 -0.01 -0.05 0.03 0.03 7 6 0.02 0.04 -0.04 -0.01 0.03 0.00 0.00 0.01 0.00 8 6 -0.02 -0.04 -0.04 -0.01 0.03 0.00 0.00 -0.01 0.00 9 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 -0.21 -0.01 10 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.21 -0.01 11 6 -0.03 0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.07 0.00 12 1 0.01 0.03 0.00 0.01 0.03 -0.02 -0.03 -0.32 0.01 13 6 -0.05 0.00 0.03 0.00 0.00 0.00 0.00 0.10 0.00 14 6 0.05 0.00 0.03 0.00 0.00 0.00 0.00 -0.10 0.00 15 6 0.03 -0.01 0.00 0.00 -0.01 0.02 0.02 0.07 0.00 16 1 0.09 -0.02 -0.02 0.06 0.06 -0.04 0.07 -0.03 -0.01 17 1 -0.02 -0.01 0.00 0.08 0.05 0.06 -0.01 0.02 -0.01 18 1 0.02 0.01 0.00 0.08 0.05 -0.06 0.01 -0.02 -0.01 19 1 -0.09 0.02 -0.02 0.06 0.06 0.04 -0.07 0.03 -0.01 20 1 0.02 0.10 -0.03 -0.01 0.09 0.00 0.00 0.05 0.00 21 1 -0.08 0.00 -0.02 0.01 0.04 0.01 -0.01 0.05 -0.01 22 1 0.08 0.00 -0.02 0.01 0.04 -0.01 0.01 -0.05 -0.01 23 1 -0.01 -0.03 0.00 0.01 0.03 0.02 0.03 0.32 0.01 24 1 -0.02 -0.10 -0.03 -0.01 0.09 0.00 0.00 -0.05 0.00 25 6 0.19 -0.02 0.36 0.00 0.11 0.01 0.05 -0.18 0.07 26 6 -0.19 0.02 0.36 0.00 0.11 -0.01 -0.05 0.18 0.07 27 1 -0.17 0.18 0.29 0.18 0.43 0.00 0.06 0.34 0.10 28 1 0.17 -0.18 0.29 0.18 0.43 0.00 -0.06 -0.34 0.10 29 6 0.23 -0.21 -0.05 -0.03 -0.43 -0.08 0.10 0.36 0.04 30 6 -0.23 0.21 -0.05 -0.03 -0.43 0.08 -0.10 -0.36 0.04 31 8 0.00 0.00 -0.11 -0.09 0.21 0.00 0.00 0.00 0.00 32 8 0.09 0.08 -0.17 0.03 0.11 -0.03 0.00 -0.08 -0.06 33 8 -0.09 -0.08 -0.17 0.03 0.11 0.03 0.00 0.08 -0.06 31 32 33 A A A Frequencies -- 767.7494 768.5049 772.8288 Red. masses -- 4.6734 1.2866 1.2750 Frc consts -- 1.6230 0.4477 0.4487 IR Inten -- 0.5912 62.7506 7.5943 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.00 -0.03 -0.04 0.00 -0.01 -0.02 0.00 2 6 -0.04 -0.08 0.01 -0.02 -0.05 0.02 -0.02 -0.02 -0.01 3 6 0.14 0.24 -0.01 0.03 0.04 0.01 0.02 0.03 -0.01 4 6 -0.14 -0.24 -0.01 0.03 0.04 -0.01 0.02 0.03 0.01 5 6 0.04 0.08 0.01 -0.02 -0.05 -0.02 -0.02 -0.02 0.01 6 6 -0.06 -0.12 0.00 -0.03 -0.04 0.00 -0.01 -0.02 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 8 6 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 9 6 0.02 0.18 0.00 0.00 0.02 -0.01 0.00 -0.06 0.00 10 6 -0.02 -0.18 0.00 0.00 0.02 0.01 0.00 -0.06 0.00 11 6 -0.01 0.07 -0.01 -0.01 -0.02 0.02 0.00 0.06 0.00 12 1 0.03 0.32 -0.01 0.00 0.17 0.02 -0.04 -0.35 0.00 13 6 -0.03 -0.09 0.01 0.00 -0.03 0.00 0.00 0.05 0.00 14 6 0.03 0.09 0.01 0.00 -0.03 0.00 0.00 0.05 0.00 15 6 0.01 -0.07 -0.01 -0.01 -0.02 -0.02 0.00 0.06 0.00 16 1 0.01 0.02 0.00 0.25 0.43 -0.02 0.12 0.23 0.01 17 1 -0.23 -0.41 0.01 0.18 0.31 0.01 0.07 0.16 -0.02 18 1 0.23 0.41 0.01 0.18 0.31 -0.01 0.07 0.16 0.02 19 1 -0.01 -0.02 0.00 0.25 0.43 0.02 0.12 0.23 -0.01 20 1 0.02 0.02 0.00 -0.05 -0.14 -0.04 0.01 0.04 0.01 21 1 -0.03 -0.02 0.00 0.01 0.24 -0.01 -0.04 -0.52 0.01 22 1 0.03 0.02 0.00 0.01 0.24 0.01 -0.04 -0.52 -0.01 23 1 -0.03 -0.32 -0.01 0.00 0.17 -0.02 -0.04 -0.35 0.00 24 1 -0.02 -0.02 0.00 -0.05 -0.14 0.04 0.01 0.04 -0.01 25 6 0.01 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 26 6 -0.01 0.06 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 27 1 0.01 0.06 0.03 0.01 0.03 -0.01 -0.01 -0.01 0.00 28 1 -0.01 -0.06 0.03 0.01 0.03 0.01 -0.01 -0.01 0.00 29 6 0.02 0.11 0.01 0.00 0.01 0.00 0.00 0.00 0.00 30 6 -0.02 -0.11 0.01 0.00 0.01 0.00 0.00 0.00 0.00 31 8 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 32 8 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 794.6244 798.2195 828.7719 Red. masses -- 4.4127 3.7483 1.9742 Frc consts -- 1.6416 1.4071 0.7989 IR Inten -- 0.0059 0.4208 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.04 -0.07 0.00 -0.03 0.01 -0.01 2 6 0.05 -0.02 0.13 0.01 0.02 0.00 -0.04 0.01 -0.09 3 6 -0.02 -0.02 0.10 -0.10 -0.16 0.01 0.01 0.01 -0.05 4 6 -0.02 -0.02 -0.10 0.10 0.16 0.01 0.01 0.01 0.05 5 6 0.05 -0.02 -0.13 -0.01 -0.02 0.00 -0.04 0.01 0.09 6 6 0.00 0.01 -0.01 0.04 0.07 0.00 -0.03 0.01 0.01 7 6 0.03 0.04 0.28 0.02 0.06 -0.03 0.11 -0.02 -0.03 8 6 0.03 0.04 -0.28 -0.02 -0.06 -0.03 0.11 -0.02 0.03 9 6 0.00 -0.03 -0.11 0.02 0.21 0.02 0.02 0.01 -0.05 10 6 0.00 -0.03 0.11 -0.02 -0.21 0.02 0.02 0.01 0.05 11 6 -0.06 0.02 0.15 0.01 0.03 0.00 -0.04 0.00 0.08 12 1 -0.17 -0.04 0.15 0.03 0.39 0.00 -0.10 0.04 0.08 13 6 0.00 0.01 0.01 0.01 -0.09 -0.01 -0.04 -0.01 0.01 14 6 0.00 0.01 -0.01 -0.01 0.09 -0.01 -0.04 -0.01 -0.01 15 6 -0.06 0.02 -0.15 -0.01 -0.03 0.00 -0.04 0.00 -0.08 16 1 0.01 -0.11 -0.10 0.03 0.05 0.00 -0.02 0.10 0.05 17 1 0.11 -0.11 0.13 0.17 0.32 -0.01 -0.08 0.06 -0.09 18 1 0.11 -0.11 -0.13 -0.17 -0.32 -0.01 -0.08 0.06 0.09 19 1 0.01 -0.11 0.10 -0.03 -0.05 0.00 -0.02 0.10 -0.05 20 1 0.14 0.33 -0.26 -0.06 -0.18 -0.04 0.35 0.20 0.06 21 1 -0.08 -0.11 -0.11 0.02 0.06 0.00 -0.05 0.10 -0.03 22 1 -0.08 -0.11 0.11 -0.02 -0.06 0.00 -0.05 0.10 0.03 23 1 -0.17 -0.04 -0.15 -0.03 -0.39 0.00 -0.10 0.04 -0.08 24 1 0.14 0.33 0.26 0.06 0.18 -0.04 0.35 0.20 -0.06 25 6 0.01 -0.02 0.01 0.01 -0.09 0.03 0.05 0.01 0.03 26 6 0.01 -0.02 -0.01 -0.01 0.09 0.03 0.05 0.01 -0.03 27 1 -0.02 -0.03 -0.04 0.04 0.22 0.01 -0.10 -0.45 0.10 28 1 -0.02 -0.03 0.04 -0.04 -0.22 0.01 -0.10 -0.45 -0.10 29 6 0.00 0.01 0.00 0.01 0.11 0.00 -0.01 -0.04 0.00 30 6 0.00 0.01 0.00 -0.01 -0.11 0.00 -0.01 -0.04 0.00 31 8 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 32 8 0.00 0.00 0.00 0.01 -0.03 -0.01 0.00 0.01 0.01 33 8 0.00 0.00 0.00 -0.01 0.03 -0.01 0.00 0.01 -0.01 37 38 39 A A A Frequencies -- 862.1841 873.5924 880.6710 Red. masses -- 1.5472 1.5351 1.4644 Frc consts -- 0.6776 0.6903 0.6692 IR Inten -- 6.3056 1.6320 0.0308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.00 -0.05 0.02 0.03 0.01 0.01 2 6 0.03 -0.02 0.05 -0.04 -0.08 -0.02 0.03 0.04 -0.02 3 6 -0.02 0.03 0.04 0.03 0.06 -0.01 -0.02 -0.03 -0.01 4 6 -0.02 0.03 -0.04 -0.03 -0.06 -0.01 0.02 0.03 -0.01 5 6 0.03 -0.02 -0.05 0.04 0.08 -0.02 -0.03 -0.04 -0.02 6 6 0.02 -0.03 -0.01 0.00 0.05 0.02 -0.03 -0.01 0.01 7 6 -0.08 0.03 -0.02 0.00 0.01 0.04 0.00 0.01 0.02 8 6 -0.08 0.03 0.02 0.00 -0.01 0.04 0.00 -0.01 0.02 9 6 -0.01 0.01 0.03 -0.01 -0.03 -0.01 -0.01 -0.06 0.00 10 6 -0.01 0.01 -0.03 0.01 0.03 -0.01 0.01 0.06 0.00 11 6 0.02 0.00 -0.05 -0.01 -0.04 -0.02 -0.01 -0.09 -0.01 12 1 0.07 -0.02 -0.06 0.05 0.21 -0.02 0.06 0.50 -0.02 13 6 0.02 -0.01 -0.01 -0.03 -0.02 0.02 -0.01 -0.05 0.00 14 6 0.02 -0.01 0.01 0.03 0.02 0.02 0.01 0.05 0.00 15 6 0.02 0.00 0.05 0.01 0.04 -0.02 0.01 0.09 -0.01 16 1 0.09 0.05 -0.01 0.17 0.24 0.01 -0.06 -0.16 0.01 17 1 0.08 -0.03 0.06 0.22 0.46 -0.04 -0.15 -0.24 -0.01 18 1 0.08 -0.03 -0.06 -0.22 -0.46 -0.04 0.15 0.24 -0.01 19 1 0.09 0.05 0.01 -0.17 -0.24 0.01 0.06 0.16 0.01 20 1 -0.12 0.39 0.05 0.08 0.21 0.07 0.02 0.10 0.03 21 1 0.05 0.04 0.03 -0.02 0.13 0.01 0.02 0.32 0.01 22 1 0.05 0.04 -0.03 0.02 -0.13 0.01 -0.02 -0.32 0.01 23 1 0.07 -0.02 0.06 -0.05 -0.21 -0.02 -0.06 -0.50 -0.02 24 1 -0.12 0.39 -0.05 -0.08 -0.21 0.07 -0.02 -0.10 0.03 25 6 0.02 0.00 0.03 0.00 0.02 -0.01 0.00 0.01 0.00 26 6 0.02 0.00 -0.03 0.00 -0.02 -0.01 0.00 -0.01 0.00 27 1 -0.13 -0.50 0.11 0.03 0.06 -0.03 0.02 0.07 -0.03 28 1 -0.13 -0.50 -0.11 -0.03 -0.06 -0.03 -0.02 -0.07 -0.03 29 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 30 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 31 8 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 891.2579 904.9932 914.8678 Red. masses -- 6.0782 2.3450 6.7309 Frc consts -- 2.8447 1.1316 3.3192 IR Inten -- 0.1674 32.8992 70.7823 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.09 -0.03 0.06 -0.12 0.07 -0.08 2 6 0.00 0.00 0.01 0.02 0.02 -0.08 -0.02 0.01 0.11 3 6 0.00 0.01 0.00 -0.04 -0.01 -0.02 0.04 -0.03 0.02 4 6 0.00 0.01 0.00 0.04 0.01 -0.02 -0.04 0.03 0.02 5 6 0.00 0.00 -0.01 -0.02 -0.02 -0.08 0.02 -0.01 0.11 6 6 0.01 -0.01 0.00 -0.09 0.03 0.06 0.12 -0.07 -0.08 7 6 -0.03 0.00 -0.01 -0.03 0.05 0.07 0.11 -0.07 -0.04 8 6 -0.03 0.00 0.01 0.03 -0.05 0.07 -0.11 0.07 -0.04 9 6 -0.01 -0.02 0.01 0.01 0.05 0.00 -0.04 -0.01 -0.01 10 6 -0.01 -0.02 -0.01 -0.01 -0.05 0.00 0.04 0.01 -0.01 11 6 0.01 0.00 -0.02 0.01 0.05 -0.02 -0.03 -0.01 -0.05 12 1 0.03 0.00 -0.02 0.01 -0.23 -0.02 0.04 0.04 -0.05 13 6 0.01 0.01 0.00 0.00 0.02 0.01 -0.10 0.00 0.04 14 6 0.01 0.01 0.00 0.00 -0.02 0.01 0.10 0.00 0.04 15 6 0.01 0.00 0.02 -0.01 -0.05 -0.02 0.03 0.01 -0.05 16 1 0.02 0.02 0.00 0.04 -0.15 0.03 -0.16 0.07 -0.01 17 1 0.00 -0.01 0.01 -0.15 -0.10 -0.08 0.07 -0.05 0.10 18 1 0.00 -0.01 -0.01 0.15 0.10 -0.08 -0.07 0.05 0.10 19 1 0.02 0.02 0.00 -0.04 0.15 0.03 0.16 -0.07 -0.01 20 1 -0.07 0.02 0.02 0.15 0.25 0.11 -0.25 -0.12 -0.07 21 1 0.01 -0.07 0.01 0.00 -0.18 0.04 -0.13 0.06 -0.03 22 1 0.01 -0.07 -0.01 0.00 0.18 0.04 0.13 -0.06 -0.03 23 1 0.03 0.00 0.02 -0.01 0.23 -0.02 -0.04 -0.04 -0.05 24 1 -0.07 0.02 -0.02 -0.15 -0.25 0.11 0.25 0.12 -0.07 25 6 0.34 -0.04 0.02 0.01 0.04 0.00 -0.09 -0.04 0.03 26 6 0.34 -0.04 -0.02 -0.01 -0.04 0.00 0.09 0.04 0.03 27 1 0.39 0.29 -0.22 0.14 0.40 -0.12 0.20 -0.13 0.26 28 1 0.39 0.29 0.22 -0.14 -0.40 -0.12 -0.20 0.13 0.26 29 6 -0.03 0.05 0.07 -0.05 -0.01 -0.06 0.00 0.00 -0.14 30 6 -0.03 0.05 -0.07 0.05 0.01 -0.06 0.00 0.00 -0.14 31 8 -0.36 0.01 0.00 0.00 0.00 0.15 0.00 0.00 0.43 32 8 -0.06 -0.02 0.07 0.00 0.01 -0.03 0.00 0.01 -0.15 33 8 -0.06 -0.02 -0.07 0.00 -0.01 -0.03 0.00 -0.01 -0.15 43 44 45 A A A Frequencies -- 920.8404 943.1826 950.6361 Red. masses -- 5.3903 1.7030 1.3012 Frc consts -- 2.6929 0.8926 0.6928 IR Inten -- 13.7948 0.1854 0.6975 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.06 0.04 -0.05 0.03 0.05 0.00 2 6 0.01 -0.04 0.03 0.00 0.01 0.09 -0.03 -0.06 0.01 3 6 0.00 0.06 0.00 0.03 -0.02 0.01 0.00 0.01 0.00 4 6 0.00 -0.06 0.00 -0.03 0.02 0.01 0.00 0.01 0.00 5 6 -0.01 0.04 0.03 0.00 -0.01 0.09 -0.03 -0.06 -0.01 6 6 -0.04 0.03 0.00 0.06 -0.04 -0.05 0.03 0.05 0.00 7 6 -0.15 -0.01 -0.15 0.05 0.01 -0.07 0.01 0.03 0.00 8 6 0.15 0.01 -0.15 -0.05 -0.01 -0.07 0.01 0.03 0.00 9 6 0.08 -0.03 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 -0.08 0.03 0.04 0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.02 -0.02 0.21 -0.01 0.01 0.03 0.00 -0.05 0.01 12 1 -0.18 0.14 0.21 -0.04 0.00 0.03 0.04 0.29 0.00 13 6 0.22 -0.03 -0.13 -0.01 0.01 -0.01 0.00 0.04 0.00 14 6 -0.22 0.03 -0.13 0.01 -0.01 -0.01 0.00 0.04 0.00 15 6 -0.02 0.02 0.21 0.01 -0.01 0.03 0.00 -0.05 -0.01 16 1 0.12 0.01 -0.09 -0.09 0.00 -0.04 -0.16 -0.30 0.00 17 1 0.09 0.06 0.03 0.06 -0.04 0.09 0.18 0.34 0.00 18 1 -0.09 -0.06 0.03 -0.06 0.04 0.09 0.18 0.34 0.00 19 1 -0.12 -0.01 -0.09 0.09 0.00 -0.04 -0.16 -0.30 0.00 20 1 0.22 -0.06 -0.16 0.08 0.49 -0.02 -0.07 -0.18 -0.03 21 1 0.27 0.08 -0.07 -0.04 -0.04 -0.05 -0.03 -0.25 0.00 22 1 -0.27 -0.08 -0.07 0.04 0.04 -0.05 -0.03 -0.25 0.00 23 1 0.18 -0.14 0.21 0.04 0.00 0.03 0.04 0.29 0.00 24 1 -0.22 0.06 -0.16 -0.08 -0.49 -0.02 -0.07 -0.18 0.03 25 6 -0.02 0.00 0.02 0.05 0.03 0.00 0.01 0.01 0.00 26 6 0.02 0.00 0.02 -0.05 -0.03 0.00 0.01 0.01 0.00 27 1 0.09 0.05 0.07 0.04 0.40 -0.18 -0.02 -0.17 0.09 28 1 -0.09 -0.05 0.07 -0.04 -0.40 -0.18 -0.02 -0.17 -0.09 29 6 -0.01 -0.01 -0.05 -0.04 0.01 0.00 0.00 -0.01 0.00 30 6 0.01 0.01 -0.05 0.04 -0.01 0.00 0.00 -0.01 0.00 31 8 0.00 0.00 0.14 0.00 0.00 -0.04 -0.01 0.00 0.00 32 8 0.00 0.01 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 33 8 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 954.9036 988.7024 991.0255 Red. masses -- 1.3413 1.3217 1.2820 Frc consts -- 0.7206 0.7612 0.7418 IR Inten -- 1.0705 10.7917 0.0652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.00 0.02 0.00 -0.05 -0.07 0.00 2 6 0.03 0.05 0.00 -0.02 -0.03 -0.01 0.02 0.03 0.00 3 6 -0.01 -0.01 0.00 0.02 0.02 -0.01 0.01 0.01 0.00 4 6 -0.01 -0.01 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 5 6 0.03 0.05 0.00 -0.02 -0.03 0.01 -0.02 -0.03 0.00 6 6 -0.02 -0.04 0.00 0.00 0.02 0.00 0.05 0.07 0.00 7 6 0.00 0.00 0.00 -0.02 -0.08 -0.01 0.00 -0.03 0.00 8 6 0.00 0.00 0.00 -0.02 -0.08 0.01 0.00 0.03 0.00 9 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 10 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.01 0.00 11 6 0.00 -0.08 0.00 0.00 -0.03 -0.01 0.00 0.02 -0.01 12 1 0.06 0.43 0.00 0.03 0.16 -0.02 -0.01 -0.14 0.00 13 6 0.00 0.06 0.00 0.01 0.01 0.00 0.00 -0.04 0.00 14 6 0.00 0.06 0.00 0.01 0.01 0.00 0.00 0.04 0.00 15 6 0.00 -0.08 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.01 16 1 0.13 0.23 0.00 -0.05 -0.06 0.01 0.24 0.45 0.01 17 1 -0.15 -0.29 0.01 0.06 0.15 -0.02 -0.13 -0.25 0.01 18 1 -0.15 -0.29 -0.01 0.06 0.15 0.02 0.13 0.25 0.01 19 1 0.13 0.23 0.00 -0.05 -0.06 -0.01 -0.24 -0.45 0.01 20 1 0.01 -0.03 0.00 0.18 0.49 0.07 -0.07 -0.17 -0.02 21 1 -0.03 -0.34 0.00 0.01 -0.07 0.01 0.02 0.22 0.01 22 1 -0.03 -0.34 0.00 0.01 -0.07 -0.01 -0.02 -0.22 0.01 23 1 0.06 0.43 0.00 0.03 0.15 0.02 0.01 0.14 0.00 24 1 0.01 -0.03 0.00 0.18 0.49 -0.07 0.07 0.17 -0.02 25 6 0.00 0.00 0.00 -0.02 -0.03 0.03 0.02 0.02 0.01 26 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.02 -0.02 0.01 27 1 -0.01 -0.02 0.01 -0.04 0.27 -0.26 0.03 0.20 -0.07 28 1 -0.01 -0.02 -0.01 -0.04 0.27 0.26 -0.03 -0.20 -0.07 29 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.00 30 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.02 0.00 0.00 31 8 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 33 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 49 50 51 A A A Frequencies -- 991.7952 996.7476 1053.3154 Red. masses -- 1.2733 1.3416 2.1745 Frc consts -- 0.7379 0.7853 1.4214 IR Inten -- 0.0001 0.2307 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.00 0.00 0.03 0.00 0.05 -0.03 0.07 2 6 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.02 0.02 0.04 3 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.03 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.03 0.01 0.00 5 6 0.01 0.02 0.00 0.02 0.02 0.00 -0.02 0.02 -0.04 6 6 -0.02 -0.04 0.00 0.00 -0.03 0.00 0.05 -0.03 -0.07 7 6 0.00 -0.01 0.00 -0.02 -0.08 0.01 0.00 0.01 -0.01 8 6 0.00 0.01 0.00 0.02 0.08 0.01 0.00 0.01 0.01 9 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.04 -0.01 0.02 10 6 0.00 0.01 0.00 -0.01 0.02 0.00 0.04 -0.01 -0.02 11 6 0.00 0.05 0.00 0.00 -0.02 -0.01 0.06 0.00 0.08 12 1 -0.04 -0.34 0.00 0.03 0.12 -0.01 0.40 -0.06 0.09 13 6 -0.01 -0.08 0.00 0.00 0.02 0.00 -0.10 0.01 0.13 14 6 0.01 0.08 0.00 0.00 -0.02 0.00 -0.10 0.01 -0.13 15 6 0.00 -0.05 0.00 0.00 0.02 -0.01 0.06 0.00 -0.08 16 1 -0.13 -0.23 0.00 -0.11 -0.15 0.01 0.01 0.00 0.16 17 1 0.07 0.14 0.00 0.06 0.14 0.00 -0.18 0.08 0.05 18 1 -0.07 -0.14 0.00 -0.06 -0.14 0.00 -0.18 0.08 -0.05 19 1 0.13 0.23 0.00 0.11 0.15 0.01 0.01 0.00 -0.16 20 1 -0.01 -0.04 0.00 -0.17 -0.44 -0.04 -0.06 -0.06 0.00 21 1 0.04 0.52 0.01 0.00 -0.14 0.02 -0.02 0.01 0.30 22 1 -0.04 -0.52 0.01 0.00 0.14 0.02 -0.02 0.01 -0.30 23 1 0.04 0.34 0.00 -0.03 -0.12 -0.01 0.40 -0.06 -0.09 24 1 0.01 0.04 0.00 0.17 0.44 -0.04 -0.06 -0.06 0.00 25 6 0.01 0.01 0.00 0.04 0.04 0.02 0.01 0.00 0.04 26 6 -0.01 -0.01 0.00 -0.04 -0.04 0.02 0.01 0.00 -0.04 27 1 0.00 0.05 -0.02 0.05 0.38 -0.15 -0.17 0.00 -0.27 28 1 0.00 -0.05 -0.02 -0.05 -0.38 -0.15 -0.17 0.00 0.27 29 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 30 6 0.00 0.00 0.00 0.03 0.00 -0.01 -0.01 -0.01 0.01 31 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 52 53 54 A A A Frequencies -- 1054.9251 1067.3926 1077.9268 Red. masses -- 2.2148 1.3421 2.3159 Frc consts -- 1.4522 0.9009 1.5855 IR Inten -- 1.4076 4.7786 35.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.05 0.14 0.02 -0.01 0.02 0.00 0.00 0.00 2 6 -0.05 0.03 0.08 -0.02 0.01 0.01 0.00 0.00 0.00 3 6 -0.02 0.01 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.02 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 5 6 -0.05 0.03 -0.08 -0.02 0.01 -0.01 0.00 0.00 0.00 6 6 0.09 -0.05 -0.14 0.02 -0.01 -0.02 0.00 0.00 0.00 7 6 0.02 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 8 6 0.02 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 6 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 10 6 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 11 6 -0.03 0.00 -0.04 0.02 0.00 0.02 0.00 0.00 0.00 12 1 -0.26 0.03 -0.04 0.14 0.00 0.02 -0.01 -0.01 0.00 13 6 0.06 0.00 -0.08 -0.03 0.00 0.03 0.00 0.00 0.00 14 6 0.06 0.00 0.08 -0.03 0.00 -0.03 0.00 0.00 0.00 15 6 -0.03 0.00 0.04 0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.02 0.00 0.33 0.00 0.00 0.07 0.00 -0.01 0.00 17 1 -0.40 0.21 0.09 -0.10 0.07 0.01 0.01 0.01 0.00 18 1 -0.40 0.21 -0.09 -0.10 0.07 -0.01 -0.01 -0.01 0.00 19 1 0.02 0.00 -0.33 0.00 0.00 -0.07 0.00 0.01 0.00 20 1 0.12 -0.06 0.00 0.07 0.19 0.01 0.01 0.00 0.00 21 1 0.01 -0.01 -0.18 0.00 0.00 0.09 0.01 0.00 0.01 22 1 0.01 -0.01 0.18 0.00 0.00 -0.09 -0.01 0.00 0.01 23 1 -0.26 0.03 0.04 0.14 0.00 -0.02 0.01 0.01 0.00 24 1 0.12 -0.06 0.00 0.07 0.19 -0.01 -0.01 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 -0.01 -0.08 -0.13 0.05 -0.06 26 6 0.00 0.00 -0.01 -0.03 -0.01 0.08 0.13 -0.05 -0.06 27 1 -0.03 0.01 -0.05 0.36 0.06 0.51 0.55 0.32 0.20 28 1 -0.03 0.01 0.05 0.36 0.06 -0.51 -0.55 -0.32 0.20 29 6 0.00 0.00 0.00 0.02 0.02 0.01 0.16 -0.04 0.08 30 6 0.00 0.00 0.00 0.02 0.02 -0.01 -0.16 0.04 0.08 31 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 -0.03 32 8 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 -0.01 55 56 57 A A A Frequencies -- 1134.7250 1169.9298 1187.7648 Red. masses -- 1.9654 1.4512 1.2176 Frc consts -- 1.4911 1.1703 1.0121 IR Inten -- 0.0011 2.1128 3.4632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.04 -0.02 0.01 0.03 0.01 -0.01 -0.03 2 6 0.02 -0.01 -0.11 0.03 -0.02 -0.07 -0.02 0.01 -0.01 3 6 0.03 -0.02 0.07 0.01 0.00 0.04 0.03 -0.02 -0.01 4 6 -0.03 0.02 0.07 -0.01 0.00 0.04 0.03 -0.02 0.01 5 6 -0.02 0.01 -0.11 -0.03 0.02 -0.07 -0.02 0.01 0.01 6 6 0.02 -0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 0.03 7 6 0.05 -0.02 0.00 0.00 -0.01 -0.06 -0.02 0.01 0.00 8 6 -0.05 0.02 0.00 0.00 0.01 -0.06 -0.02 0.01 0.00 9 6 -0.03 0.00 -0.07 0.01 -0.01 0.04 0.05 0.00 -0.02 10 6 0.03 0.00 -0.07 -0.01 0.01 0.04 0.05 0.00 0.02 11 6 0.02 0.00 0.11 -0.04 0.00 -0.06 -0.03 0.00 0.01 12 1 0.18 -0.01 0.12 -0.31 0.03 -0.06 -0.35 0.05 0.01 13 6 -0.03 0.00 -0.04 0.02 0.00 0.03 0.02 0.00 0.04 14 6 0.03 0.00 -0.04 -0.02 0.00 0.03 0.02 0.00 -0.04 15 6 -0.02 0.00 0.11 0.04 0.00 -0.06 -0.03 0.00 -0.01 16 1 -0.18 0.10 0.35 -0.17 0.09 0.33 0.13 -0.07 -0.26 17 1 0.14 -0.08 -0.11 0.28 -0.15 -0.07 -0.24 0.12 -0.01 18 1 -0.14 0.08 -0.11 -0.28 0.15 -0.07 -0.24 0.12 0.01 19 1 0.18 -0.10 0.35 0.17 -0.09 0.33 0.13 -0.07 0.26 20 1 0.11 -0.04 0.00 0.02 0.05 -0.06 -0.19 0.06 0.00 21 1 -0.22 0.02 -0.38 0.18 -0.02 0.31 0.20 -0.02 0.35 22 1 0.22 -0.02 -0.38 -0.18 0.02 0.31 0.20 -0.02 -0.35 23 1 -0.18 0.01 0.12 0.31 -0.03 -0.06 -0.35 0.05 -0.01 24 1 -0.11 0.04 0.00 -0.02 -0.05 -0.06 -0.19 0.06 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 28 1 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 1197.6535 1213.9698 1229.2780 Red. masses -- 1.0951 1.4108 1.2265 Frc consts -- 0.9255 1.2250 1.0920 IR Inten -- 1.1573 2.6040 0.0163 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.03 0.02 -0.01 0.00 -0.01 0.00 -0.02 2 6 0.02 -0.01 0.00 0.02 -0.01 0.03 -0.02 0.01 -0.01 3 6 -0.01 0.01 0.01 -0.07 0.05 -0.03 0.05 -0.03 0.02 4 6 -0.01 0.01 -0.01 -0.07 0.05 0.03 -0.05 0.03 0.02 5 6 0.02 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 6 6 -0.02 0.01 -0.03 0.02 -0.01 0.00 0.01 0.00 -0.02 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.00 8 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 9 6 0.00 0.00 -0.01 -0.08 0.00 -0.02 -0.06 0.00 -0.01 10 6 0.00 0.00 0.01 -0.08 0.00 0.02 0.06 0.00 -0.01 11 6 -0.01 0.00 0.00 0.02 0.00 -0.03 -0.02 0.00 0.01 12 1 -0.24 0.03 0.00 0.06 -0.02 -0.03 -0.35 0.04 0.02 13 6 0.02 0.00 0.03 0.02 0.00 0.00 -0.01 0.00 0.02 14 6 0.02 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 0.02 15 6 -0.01 0.00 0.00 0.02 0.00 0.03 0.02 0.00 0.01 16 1 -0.19 0.11 0.38 0.16 -0.09 -0.28 0.01 0.00 -0.05 17 1 0.29 -0.15 0.00 0.04 -0.01 0.03 -0.33 0.17 -0.02 18 1 0.29 -0.15 0.00 0.04 -0.01 -0.03 0.33 -0.17 -0.02 19 1 -0.19 0.11 -0.38 0.16 -0.09 0.28 -0.01 0.00 -0.05 20 1 0.03 -0.03 0.01 0.49 -0.17 0.00 0.45 -0.16 0.00 21 1 0.18 -0.02 0.32 0.17 -0.01 0.26 0.01 0.00 0.04 22 1 0.18 -0.02 -0.32 0.17 -0.01 -0.26 -0.01 0.00 0.04 23 1 -0.24 0.03 0.00 0.06 -0.02 0.03 0.35 -0.04 0.02 24 1 0.03 -0.03 -0.01 0.49 -0.17 0.00 -0.45 0.16 0.00 25 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.03 0.03 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 28 1 0.03 0.03 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 1261.6134 1272.5530 1276.2063 Red. masses -- 6.4124 3.2457 3.4175 Frc consts -- 6.0134 3.0968 3.2794 IR Inten -- 253.0411 54.7203 14.9571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.03 0.02 -0.02 0.03 -0.02 0.01 2 6 0.01 -0.01 0.03 -0.01 0.01 -0.04 -0.02 0.01 -0.03 3 6 -0.11 0.06 -0.01 0.14 -0.08 0.00 -0.05 0.04 0.06 4 6 -0.11 0.06 0.01 0.14 -0.08 0.00 0.05 -0.04 0.06 5 6 0.01 -0.01 -0.03 -0.01 0.01 0.04 0.02 -0.01 -0.03 6 6 0.02 -0.01 -0.01 -0.03 0.02 0.02 -0.03 0.02 0.01 7 6 -0.01 -0.01 -0.08 0.01 0.02 0.09 -0.05 -0.03 -0.14 8 6 -0.01 -0.01 0.08 0.01 0.02 -0.09 0.05 0.03 -0.14 9 6 0.15 -0.01 -0.01 -0.16 0.01 0.01 -0.11 -0.01 0.21 10 6 0.15 -0.01 0.01 -0.16 0.01 -0.01 0.11 0.01 0.21 11 6 -0.01 0.00 0.04 0.01 0.00 -0.04 0.08 -0.01 -0.08 12 1 -0.20 0.03 0.04 0.26 -0.03 -0.05 0.40 -0.04 -0.08 13 6 -0.03 0.00 0.01 0.04 0.00 -0.02 -0.07 0.01 0.00 14 6 -0.03 0.00 -0.01 0.04 0.00 0.02 0.07 -0.01 0.00 15 6 -0.01 0.00 -0.04 0.01 0.00 0.04 -0.08 0.01 -0.08 16 1 0.12 -0.07 -0.18 -0.15 0.09 0.21 0.06 -0.03 -0.05 17 1 0.19 -0.09 0.04 -0.24 0.13 -0.05 0.01 0.00 -0.03 18 1 0.19 -0.09 -0.04 -0.24 0.13 0.05 -0.01 0.00 -0.03 19 1 0.12 -0.07 0.18 -0.15 0.09 -0.21 -0.06 0.03 -0.05 20 1 0.01 -0.02 0.09 -0.01 0.04 -0.10 0.35 -0.07 -0.15 21 1 -0.17 0.02 -0.23 0.17 -0.01 0.21 -0.17 0.02 -0.18 22 1 -0.17 0.02 0.23 0.17 -0.01 -0.21 0.17 -0.02 -0.18 23 1 -0.20 0.03 -0.04 0.26 -0.03 0.05 -0.40 0.04 -0.08 24 1 0.01 -0.02 -0.09 -0.01 0.04 0.10 -0.35 0.07 -0.15 25 6 -0.15 -0.03 0.08 -0.03 0.03 -0.01 0.00 0.01 0.01 26 6 -0.15 -0.03 -0.08 -0.03 0.03 0.01 0.00 -0.01 0.01 27 1 -0.11 0.10 -0.12 -0.24 -0.10 -0.16 -0.01 0.04 -0.04 28 1 -0.11 0.10 0.12 -0.24 -0.10 0.16 0.01 -0.04 -0.04 29 6 0.33 -0.01 0.13 0.15 -0.02 0.06 0.00 0.00 0.00 30 6 0.33 -0.01 -0.13 0.15 -0.02 -0.06 0.00 0.00 0.00 31 8 -0.22 0.01 0.00 -0.09 0.01 0.00 0.00 0.00 0.00 32 8 -0.03 0.00 -0.07 -0.02 0.00 -0.02 0.00 0.00 0.00 33 8 -0.03 0.00 0.07 -0.02 0.00 0.02 0.00 0.00 0.00 64 65 66 A A A Frequencies -- 1281.8390 1316.5078 1338.3744 Red. masses -- 2.1496 1.5848 1.7551 Frc consts -- 2.0810 1.6183 1.8523 IR Inten -- 5.4723 1.1818 0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 2 6 -0.05 0.03 -0.06 0.02 -0.01 -0.02 0.00 0.00 0.00 3 6 -0.06 0.05 0.16 0.08 -0.04 0.04 -0.01 0.00 -0.01 4 6 0.06 -0.05 0.16 -0.08 0.04 0.04 0.01 0.00 -0.01 5 6 0.05 -0.03 -0.06 -0.02 0.01 -0.02 0.00 0.00 0.00 6 6 -0.04 0.02 0.00 0.01 -0.01 -0.03 0.00 0.00 0.00 7 6 0.05 -0.04 -0.07 0.01 0.01 -0.01 0.00 -0.01 0.00 8 6 -0.05 0.04 -0.07 -0.01 -0.01 -0.01 0.00 0.01 0.00 9 6 -0.01 0.00 -0.04 0.10 -0.01 0.04 -0.01 0.00 0.00 10 6 0.01 0.00 -0.04 -0.10 0.01 0.04 0.01 0.00 0.00 11 6 -0.01 0.00 0.01 -0.03 0.00 -0.02 0.01 0.00 0.00 12 1 -0.19 0.02 0.01 0.43 -0.05 -0.02 -0.03 0.01 0.00 13 6 0.00 0.00 0.01 0.02 0.00 -0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.01 -0.02 0.00 -0.03 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.03 0.00 -0.02 -0.01 0.00 0.00 16 1 0.11 -0.06 -0.14 -0.11 0.06 0.16 0.01 -0.01 -0.02 17 1 -0.30 0.17 -0.06 -0.38 0.20 -0.02 0.04 -0.02 0.00 18 1 0.30 -0.17 -0.06 0.38 -0.20 -0.02 -0.04 0.02 0.00 19 1 -0.11 0.06 -0.14 0.11 -0.06 0.16 -0.01 0.01 -0.02 20 1 -0.46 0.18 -0.07 0.01 0.05 0.00 0.02 -0.02 0.00 21 1 0.01 0.00 0.02 0.13 -0.01 0.17 -0.02 0.00 -0.03 22 1 -0.01 0.00 0.02 -0.13 0.01 0.17 0.02 0.00 -0.03 23 1 0.19 -0.02 0.01 -0.43 0.05 -0.02 0.03 -0.01 0.00 24 1 0.46 -0.18 -0.07 -0.01 -0.05 0.00 -0.02 0.02 0.00 25 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.16 -0.02 -0.07 26 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.16 0.02 -0.07 27 1 0.02 0.03 0.01 0.03 -0.02 0.06 0.34 -0.03 0.58 28 1 -0.02 -0.03 0.01 -0.03 0.02 0.06 -0.34 0.03 0.58 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.02 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.03 67 68 69 A A A Frequencies -- 1379.8063 1390.4955 1398.4024 Red. masses -- 9.7973 7.2156 3.0935 Frc consts -- 10.9899 8.2198 3.5643 IR Inten -- 6.5196 2.6473 3.0703 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.04 -0.10 0.06 0.12 0.07 -0.04 -0.11 2 6 -0.11 0.05 0.00 0.16 -0.09 -0.02 -0.12 0.07 0.03 3 6 -0.11 0.07 0.27 0.00 -0.02 -0.22 0.08 -0.05 0.06 4 6 -0.11 0.07 -0.27 0.00 -0.02 0.22 0.08 -0.05 -0.06 5 6 -0.11 0.05 0.00 0.16 -0.09 0.02 -0.12 0.07 -0.03 6 6 0.07 -0.04 0.04 -0.10 0.06 -0.12 0.07 -0.04 0.11 7 6 0.31 -0.09 0.01 -0.06 0.06 0.09 -0.13 0.03 -0.01 8 6 0.31 -0.09 -0.01 -0.06 0.06 -0.09 -0.13 0.03 0.01 9 6 -0.10 0.00 0.34 0.07 -0.01 0.18 0.08 0.00 0.02 10 6 -0.10 0.00 -0.34 0.07 -0.01 -0.18 0.08 0.00 -0.02 11 6 -0.18 0.02 0.00 -0.22 0.02 -0.04 -0.09 0.00 -0.02 12 1 0.04 0.00 -0.01 0.25 -0.02 -0.05 0.10 0.00 -0.03 13 6 0.12 -0.01 0.09 0.14 -0.01 0.17 0.05 0.00 0.08 14 6 0.12 -0.01 -0.09 0.14 -0.01 -0.17 0.05 0.00 -0.08 15 6 -0.18 0.02 0.00 -0.22 0.02 0.04 -0.09 0.00 0.02 16 1 0.11 -0.06 -0.11 -0.03 0.01 -0.05 -0.05 0.03 0.13 17 1 0.01 0.00 0.00 -0.15 0.08 -0.03 0.14 -0.09 0.04 18 1 0.01 0.00 0.00 -0.15 0.08 0.03 0.14 -0.09 -0.04 19 1 0.11 -0.06 0.11 -0.03 0.01 0.05 -0.05 0.03 -0.13 20 1 -0.21 0.08 -0.01 0.20 -0.03 -0.09 0.53 -0.17 0.01 21 1 0.10 -0.02 0.05 -0.04 0.00 -0.16 -0.06 0.01 -0.12 22 1 0.10 -0.02 -0.05 -0.04 0.00 0.16 -0.06 0.01 0.12 23 1 0.04 0.00 0.01 0.25 -0.02 0.05 0.10 0.00 0.03 24 1 -0.21 0.08 0.01 0.20 -0.03 0.09 0.53 -0.17 -0.01 25 6 -0.02 0.00 0.02 -0.02 -0.02 0.11 0.01 0.01 -0.05 26 6 -0.02 0.00 -0.02 -0.02 -0.02 -0.11 0.01 0.01 0.05 27 1 0.04 0.07 0.01 0.19 0.00 0.10 -0.09 -0.04 -0.04 28 1 0.04 0.07 -0.01 0.19 0.00 -0.10 -0.09 -0.04 0.04 29 6 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 30 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 31 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 32 8 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 33 8 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 70 71 72 A A A Frequencies -- 1420.4530 1421.9237 1501.8124 Red. masses -- 1.5768 4.2380 2.5011 Frc consts -- 1.8745 5.0485 3.3236 IR Inten -- 0.0027 5.7317 5.5363 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.02 -0.01 -0.06 -0.07 0.04 0.08 2 6 0.06 -0.03 0.03 -0.03 0.02 -0.01 -0.03 0.02 -0.07 3 6 0.01 -0.01 -0.02 0.04 -0.03 0.08 0.10 -0.05 0.03 4 6 -0.01 0.01 -0.02 0.04 -0.03 -0.08 -0.10 0.05 0.03 5 6 -0.06 0.03 0.03 -0.03 0.02 0.01 0.03 -0.02 -0.07 6 6 -0.02 0.01 -0.05 0.02 -0.01 0.06 0.07 -0.04 0.08 7 6 -0.09 0.03 0.00 0.00 0.04 -0.02 0.00 0.01 -0.01 8 6 0.09 -0.03 0.00 0.00 0.04 0.02 0.00 -0.01 -0.01 9 6 -0.01 0.00 0.02 -0.03 0.00 -0.07 0.12 -0.01 0.03 10 6 0.01 0.00 0.02 -0.03 0.00 0.07 -0.12 0.01 0.03 11 6 0.07 -0.01 -0.03 0.01 0.00 -0.01 0.03 0.00 -0.07 12 1 -0.26 0.02 -0.04 0.15 -0.02 -0.01 -0.12 0.01 -0.08 13 6 0.02 0.00 0.05 0.00 0.00 -0.04 0.09 -0.01 0.08 14 6 -0.02 0.00 0.05 0.00 0.00 0.04 -0.09 0.01 0.08 15 6 -0.07 0.01 -0.03 0.01 0.00 0.01 -0.03 0.00 -0.07 16 1 -0.17 0.10 0.32 -0.05 0.03 0.07 0.15 -0.09 -0.39 17 1 -0.23 0.13 0.04 -0.11 0.05 -0.01 0.11 -0.06 -0.08 18 1 0.23 -0.13 0.04 -0.11 0.05 0.01 -0.11 0.06 -0.08 19 1 0.17 -0.10 0.32 -0.05 0.03 -0.07 -0.15 0.09 -0.39 20 1 -0.23 0.08 0.00 0.04 -0.13 0.00 0.01 0.03 0.00 21 1 -0.18 0.02 -0.31 0.05 0.00 0.05 -0.18 0.01 -0.41 22 1 0.18 -0.02 -0.31 0.05 0.00 -0.05 0.18 -0.01 -0.41 23 1 0.26 -0.02 -0.04 0.15 -0.02 0.01 0.12 -0.01 -0.08 24 1 0.23 -0.08 0.00 0.04 -0.13 0.00 -0.01 -0.03 0.00 25 6 0.00 0.00 0.00 -0.05 -0.03 0.34 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 -0.05 -0.03 -0.34 0.00 0.01 0.00 27 1 0.00 -0.01 0.00 0.49 0.04 0.22 -0.01 -0.01 0.00 28 1 0.00 0.01 0.00 0.49 0.04 -0.22 0.01 0.01 0.00 29 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.00 0.00 0.00 31 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.03 0.00 -0.04 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.03 0.00 0.04 0.00 0.00 0.00 73 74 75 A A A Frequencies -- 1504.7258 1534.4395 1566.8745 Red. masses -- 1.9381 2.6254 3.7101 Frc consts -- 2.5855 3.6420 5.3667 IR Inten -- 10.5221 1.7710 0.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 -0.02 0.01 -0.08 0.10 -0.06 -0.07 2 6 -0.09 0.05 0.01 0.10 -0.06 0.01 -0.04 0.02 0.06 3 6 0.01 -0.01 -0.08 -0.07 0.04 0.08 -0.13 0.07 -0.01 4 6 0.01 -0.01 0.08 -0.07 0.04 -0.08 0.13 -0.07 -0.01 5 6 -0.09 0.05 -0.01 0.10 -0.06 -0.01 0.04 -0.02 0.06 6 6 0.03 -0.02 -0.05 -0.02 0.01 0.08 -0.10 0.06 -0.07 7 6 0.04 -0.01 0.00 0.00 -0.01 -0.06 0.18 -0.06 0.00 8 6 0.04 -0.01 0.00 0.00 -0.01 0.06 -0.18 0.06 0.00 9 6 0.02 0.00 -0.08 0.07 0.00 -0.08 0.14 -0.01 0.01 10 6 0.02 0.00 0.08 0.07 0.00 0.08 -0.14 0.01 0.01 11 6 -0.10 0.01 -0.01 -0.12 0.01 0.01 -0.05 0.00 -0.06 12 1 0.39 -0.03 -0.01 0.40 -0.03 0.01 0.03 0.00 -0.07 13 6 0.03 0.00 -0.05 0.02 0.00 -0.07 0.11 -0.01 0.07 14 6 0.03 0.00 0.05 0.02 0.00 0.07 -0.11 0.01 0.07 15 6 -0.10 0.01 0.01 -0.12 0.01 -0.01 0.05 0.00 -0.06 16 1 0.13 -0.07 -0.13 -0.14 0.08 0.15 -0.08 0.05 0.31 17 1 0.34 -0.19 0.01 -0.35 0.20 0.01 0.02 -0.01 0.07 18 1 0.34 -0.19 -0.01 -0.35 0.20 -0.01 -0.02 0.01 0.07 19 1 0.13 -0.07 0.13 -0.14 0.08 -0.15 0.08 -0.05 0.31 20 1 -0.27 0.09 0.00 -0.01 -0.03 0.06 0.37 -0.12 0.00 21 1 0.14 -0.01 0.12 0.16 -0.01 0.15 -0.09 0.00 -0.31 22 1 0.14 -0.01 -0.12 0.16 -0.01 -0.15 0.09 0.00 -0.31 23 1 0.39 -0.03 0.01 0.40 -0.03 -0.01 -0.03 0.00 -0.07 24 1 -0.27 0.09 0.00 -0.01 -0.03 -0.06 -0.37 0.12 0.00 25 6 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.05 0.03 -0.02 0.00 0.01 -0.01 28 1 0.00 0.00 0.00 -0.05 0.03 0.02 0.00 -0.01 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1607.2933 1613.9978 1666.1340 Red. masses -- 4.8989 6.5848 5.7339 Frc consts -- 7.4565 10.1065 9.3783 IR Inten -- 0.7964 0.8389 1.0735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.21 0.06 -0.04 -0.21 -0.06 0.04 0.03 2 6 -0.01 0.00 -0.11 -0.02 0.01 0.11 0.10 -0.06 -0.01 3 6 0.08 -0.04 0.16 -0.03 0.01 -0.22 -0.09 0.05 -0.01 4 6 0.08 -0.04 -0.16 -0.03 0.01 0.22 0.09 -0.05 -0.01 5 6 -0.01 0.00 0.11 -0.02 0.01 -0.11 -0.10 0.06 -0.01 6 6 -0.05 0.03 -0.21 0.06 -0.04 0.21 0.06 -0.04 0.03 7 6 -0.10 0.03 0.00 -0.01 0.00 0.07 0.09 -0.03 0.00 8 6 -0.10 0.03 0.00 -0.01 0.00 -0.07 -0.09 0.03 0.00 9 6 0.09 -0.01 0.13 0.05 -0.01 0.24 0.22 -0.02 0.02 10 6 0.09 -0.01 -0.13 0.05 -0.01 -0.24 -0.22 0.02 0.02 11 6 -0.01 0.00 0.10 0.02 0.00 0.13 0.29 -0.02 0.03 12 1 0.07 0.00 0.11 0.00 0.00 0.14 -0.37 0.03 0.04 13 6 -0.05 0.00 -0.19 -0.08 0.01 -0.24 -0.19 0.01 -0.09 14 6 -0.05 0.00 0.19 -0.08 0.01 0.24 0.19 -0.01 -0.09 15 6 -0.01 0.00 -0.10 0.02 0.00 -0.13 -0.29 0.02 0.03 16 1 0.17 -0.10 -0.24 -0.16 0.09 0.23 0.00 0.00 -0.10 17 1 0.05 -0.03 -0.12 0.01 -0.01 0.13 -0.13 0.07 -0.01 18 1 0.05 -0.03 0.12 0.01 -0.01 -0.13 0.13 -0.07 -0.01 19 1 0.17 -0.10 0.24 -0.16 0.09 -0.23 0.00 0.00 -0.10 20 1 0.32 -0.11 0.00 0.04 0.05 -0.06 0.18 -0.05 0.01 21 1 0.18 -0.01 0.21 0.21 -0.02 0.26 0.00 0.00 0.28 22 1 0.18 -0.01 -0.21 0.21 -0.02 -0.26 0.00 0.00 0.28 23 1 0.07 0.00 -0.11 0.00 0.00 -0.14 0.37 -0.03 0.04 24 1 0.32 -0.11 0.00 0.04 0.05 0.06 -0.18 0.05 0.01 25 6 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.03 -0.03 0.01 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 80 81 A A A Frequencies -- 1668.9011 1849.1990 1908.0389 Red. masses -- 5.6759 12.7914 12.5754 Frc consts -- 9.3141 25.7712 26.9741 IR Inten -- 6.0534 481.5909 306.6676 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.10 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.26 0.15 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.17 -0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.17 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.26 -0.15 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.17 0.10 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.04 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 6 0.04 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.07 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 10 6 -0.07 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.13 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.17 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.09 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.09 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.13 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.30 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.33 -0.19 0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 18 1 -0.33 0.19 0.05 0.00 -0.01 0.00 0.00 -0.01 0.01 19 1 0.00 -0.01 0.30 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.07 0.04 0.02 -0.02 -0.03 0.00 -0.02 -0.03 0.00 21 1 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.13 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.17 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 24 1 0.07 -0.04 0.02 0.02 0.03 0.00 -0.02 -0.03 0.00 25 6 0.00 -0.01 0.00 0.04 0.00 -0.05 0.04 0.00 -0.04 26 6 0.00 0.01 0.00 -0.04 0.00 -0.05 0.04 0.00 0.04 27 1 0.00 -0.01 0.01 0.06 -0.01 0.10 -0.07 -0.02 -0.12 28 1 0.00 0.01 0.01 -0.06 0.01 0.10 -0.07 -0.02 0.12 29 6 0.00 0.00 0.00 -0.29 -0.04 0.50 -0.25 -0.04 0.53 30 6 0.00 0.00 0.00 0.29 0.04 0.50 -0.25 -0.04 -0.53 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 32 8 0.00 0.00 0.00 0.16 0.02 -0.34 0.15 0.02 -0.33 33 8 0.00 0.00 0.00 -0.16 -0.02 -0.34 0.15 0.02 0.33 82 83 84 A A A Frequencies -- 3180.8615 3182.3670 3184.3963 Red. masses -- 1.0892 1.0906 1.0867 Frc consts -- 6.4932 6.5074 6.4926 IR Inten -- 2.7206 0.1671 6.6873 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 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 -0.06 0.00 0.01 0.06 0.00 0.00 -0.02 8 6 0.00 0.01 -0.06 0.00 0.01 -0.06 0.00 0.00 -0.02 9 6 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 0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 12 1 0.00 0.00 -0.24 0.00 0.00 0.18 0.00 0.01 0.51 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 0.02 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.02 15 6 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.04 16 1 0.02 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.01 0.01 17 1 0.00 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 -0.04 18 1 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.04 19 1 -0.02 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 20 1 -0.02 -0.06 0.64 -0.02 -0.06 0.67 -0.01 -0.02 0.27 21 1 -0.12 0.01 0.07 0.05 0.00 -0.03 0.35 -0.03 -0.20 22 1 0.12 -0.01 0.07 0.05 0.00 0.03 -0.35 0.03 -0.20 23 1 0.00 0.00 -0.24 0.00 0.00 -0.18 0.00 -0.01 0.51 24 1 0.02 0.06 0.64 -0.02 -0.06 -0.67 0.01 0.02 0.27 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 28 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3188.5883 3190.9053 3197.7911 Red. masses -- 1.0887 1.0857 1.0885 Frc consts -- 6.5216 6.5129 6.5581 IR Inten -- 0.0901 0.1262 1.8151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.05 6 6 0.00 0.00 0.00 0.04 -0.02 -0.02 0.02 -0.01 -0.02 7 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 8 6 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 9 6 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 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.63 0.00 0.00 -0.01 0.00 0.00 0.02 13 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.42 -0.24 0.27 -0.26 0.15 -0.17 17 1 0.00 0.00 -0.04 -0.01 -0.01 -0.43 0.01 0.01 0.61 18 1 0.00 0.00 0.04 0.01 0.01 -0.43 0.01 0.01 -0.61 19 1 0.01 0.00 -0.01 -0.42 0.24 0.27 -0.26 0.15 0.17 20 1 0.01 0.02 -0.18 0.00 0.01 -0.07 0.00 0.01 -0.07 21 1 0.21 -0.02 -0.13 -0.02 0.00 0.01 0.01 0.00 -0.01 22 1 0.21 -0.02 0.13 0.02 0.00 0.01 0.01 0.00 0.01 23 1 0.00 0.01 -0.63 0.00 0.00 -0.01 0.00 0.00 -0.02 24 1 0.01 0.02 0.18 0.00 -0.01 -0.07 0.00 0.01 0.07 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 3200.9368 3207.3102 3213.5408 Red. masses -- 1.0930 1.0940 1.0971 Frc consts -- 6.5984 6.6305 6.6751 IR Inten -- 21.6488 19.9815 32.2975 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 -0.02 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 0.04 0.00 0.00 0.00 0.00 0.00 0.02 12 1 0.00 0.00 -0.42 0.00 0.00 0.01 0.00 0.00 -0.25 13 6 -0.04 0.00 0.02 0.00 0.00 0.00 -0.05 0.00 0.03 14 6 0.04 0.00 0.02 0.00 0.00 0.00 -0.05 0.00 -0.03 15 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 16 1 0.01 -0.01 0.01 0.33 -0.19 0.21 0.03 -0.01 0.02 17 1 0.00 0.00 0.01 0.00 0.01 0.55 0.00 0.00 0.01 18 1 0.00 0.00 0.01 0.00 -0.01 0.55 0.00 0.00 -0.01 19 1 -0.01 0.01 0.01 -0.33 0.19 0.21 0.03 -0.01 -0.02 20 1 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 0.02 21 1 0.49 -0.04 -0.27 -0.01 0.00 0.00 0.57 -0.05 -0.33 22 1 -0.49 0.04 -0.27 0.01 0.00 0.00 0.57 -0.05 0.33 23 1 0.00 0.00 -0.42 0.00 0.00 0.01 0.00 0.00 0.25 24 1 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 0.00 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 3217.0718 3253.8811 3266.3587 Red. masses -- 1.0975 1.0898 1.0977 Frc consts -- 6.6925 6.7980 6.9002 IR Inten -- 21.6135 0.7172 0.5245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 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 1 0.00 0.00 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.46 -0.26 0.30 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 0.35 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.46 -0.26 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 21 1 -0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 25 6 0.00 0.00 0.00 -0.04 0.02 -0.03 -0.04 0.02 -0.04 26 6 0.00 0.00 0.00 0.04 -0.02 -0.03 -0.04 0.02 0.04 27 1 0.00 0.00 0.00 -0.50 0.28 0.41 0.50 -0.28 -0.41 28 1 0.00 0.00 0.00 0.50 -0.28 0.41 0.50 -0.28 0.41 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 8 and mass 15.99491 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 8 and mass 15.99491 Molecular mass: 276.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3484.245156299.456546657.17816 X 0.99950 -0.03165 0.00000 Y 0.03165 0.99950 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02486 0.01375 0.01301 Rotational constants (GHZ): 0.51797 0.28649 0.27110 1 imaginary frequencies ignored. Zero-point vibrational energy 661418.8 (Joules/Mol) 158.08288 (Kcal/Mol) Warning -- explicit consideration of 23 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.25 108.11 123.01 126.00 196.04 (Kelvin) 210.99 218.44 256.92 306.51 411.58 419.98 521.32 555.52 566.24 592.21 617.41 698.55 749.53 758.38 786.69 835.37 871.21 891.19 901.44 930.29 972.79 1025.47 1057.51 1096.64 1104.62 1105.71 1111.93 1143.29 1148.46 1192.42 1240.49 1256.90 1267.09 1282.32 1302.08 1316.29 1324.88 1357.03 1367.75 1373.89 1422.52 1425.86 1426.97 1434.10 1515.48 1517.80 1535.74 1550.89 1632.61 1683.27 1708.93 1723.15 1746.63 1768.65 1815.18 1830.92 1836.17 1844.28 1894.16 1925.62 1985.23 2000.61 2011.99 2043.71 2045.83 2160.77 2164.96 2207.71 2254.38 2312.53 2322.18 2397.19 2401.17 2660.58 2745.24 4576.54 4578.71 4581.63 4587.66 4591.00 4600.90 4605.43 4614.60 4623.56 4628.64 4681.60 4699.56 Zero-point correction= 0.251921 (Hartree/Particle) Thermal correction to Energy= 0.266960 Thermal correction to Enthalpy= 0.267904 Thermal correction to Gibbs Free Energy= 0.209781 Sum of electronic and zero-point Energies= -918.535717 Sum of electronic and thermal Energies= -918.520678 Sum of electronic and thermal Enthalpies= -918.519734 Sum of electronic and thermal Free Energies= -918.577857 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 167.520 61.906 122.331 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.745 Rotational 0.889 2.981 33.346 Vibrational 165.742 55.945 46.239 Vibration 1 0.596 1.976 4.677 Vibration 2 0.599 1.966 4.014 Vibration 3 0.601 1.959 3.761 Vibration 4 0.601 1.958 3.713 Vibration 5 0.614 1.917 2.856 Vibration 6 0.617 1.906 2.715 Vibration 7 0.619 1.901 2.649 Vibration 8 0.629 1.869 2.343 Vibration 9 0.644 1.821 2.018 Vibration 10 0.684 1.700 1.497 Vibration 11 0.687 1.689 1.463 Vibration 12 0.736 1.550 1.112 Vibration 13 0.755 1.500 1.015 Vibration 14 0.761 1.484 0.987 Vibration 15 0.776 1.445 0.921 Vibration 16 0.790 1.407 0.862 Vibration 17 0.842 1.282 0.695 Vibration 18 0.876 1.204 0.608 Vibration 19 0.882 1.190 0.594 Vibration 20 0.902 1.147 0.551 Vibration 21 0.937 1.073 0.484 Vibration 22 0.964 1.020 0.440 Vibration 23 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.321843D-96 -96.492356 -222.181861 Total V=0 0.241579D+20 19.383059 44.631143 Vib (Bot) 0.412517-111 -111.384558 -256.472423 Vib (Bot) 1 0.384890D+01 0.585337 1.347788 Vib (Bot) 2 0.274269D+01 0.438177 1.008939 Vib (Bot) 3 0.240668D+01 0.381418 0.878246 Vib (Bot) 4 0.234867D+01 0.370822 0.853850 Vib (Bot) 5 0.149384D+01 0.174304 0.401351 Vib (Bot) 6 0.138402D+01 0.141144 0.324995 Vib (Bot) 7 0.133482D+01 0.125424 0.288799 Vib (Bot) 8 0.112534D+01 0.051283 0.118084 Vib (Bot) 9 0.931173D+00 -0.030970 -0.071310 Vib (Bot) 10 0.669923D+00 -0.173975 -0.400593 Vib (Bot) 11 0.654448D+00 -0.184125 -0.423963 Vib (Bot) 12 0.505069D+00 -0.296649 -0.683060 Vib (Bot) 13 0.466275D+00 -0.331358 -0.762980 Vib (Bot) 14 0.455009D+00 -0.341980 -0.787438 Vib (Bot) 15 0.429314D+00 -0.367224 -0.845566 Vib (Bot) 16 0.406312D+00 -0.391141 -0.900635 Vib (Bot) 17 0.342838D+00 -0.464911 -1.070496 Vib (Bot) 18 0.309578D+00 -0.509230 -1.172545 Vib (Bot) 19 0.304232D+00 -0.516796 -1.189966 Vib (Bot) 20 0.287903D+00 -0.540753 -1.245131 Vib (Bot) 21 0.262289D+00 -0.581220 -1.338308 Vib (Bot) 22 0.245196D+00 -0.610486 -1.405696 Vib (Bot) 23 0.236246D+00 -0.626636 -1.442883 Vib (V=0) 0.309640D+05 4.490857 10.340581 Vib (V=0) 1 0.438124D+01 0.641597 1.477332 Vib (V=0) 2 0.328789D+01 0.516918 1.190247 Vib (V=0) 3 0.295807D+01 0.471008 1.084536 Vib (V=0) 4 0.290130D+01 0.462593 1.065160 Vib (V=0) 5 0.207530D+01 0.317080 0.730104 Vib (V=0) 6 0.197157D+01 0.294812 0.678831 Vib (V=0) 7 0.192540D+01 0.284520 0.655131 Vib (V=0) 8 0.173142D+01 0.238402 0.548940 Vib (V=0) 9 0.155692D+01 0.192267 0.442711 Vib (V=0) 10 0.133594D+01 0.125787 0.289636 Vib (V=0) 11 0.132359D+01 0.121754 0.280349 Vib (V=0) 12 0.121070D+01 0.083037 0.191199 Vib (V=0) 13 0.118368D+01 0.073233 0.168624 Vib (V=0) 14 0.117604D+01 0.070423 0.162155 Vib (V=0) 15 0.115902D+01 0.064092 0.147577 Vib (V=0) 16 0.114427D+01 0.058530 0.134770 Vib (V=0) 17 0.110625D+01 0.043853 0.100975 Vib (V=0) 18 0.108808D+01 0.036661 0.084415 Vib (V=0) 19 0.108528D+01 0.035543 0.081841 Vib (V=0) 20 0.107696D+01 0.032201 0.074147 Vib (V=0) 21 0.106462D+01 0.027195 0.062618 Vib (V=0) 22 0.105689D+01 0.024028 0.055326 Vib (V=0) 23 0.105300D+01 0.022429 0.051646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.180304D+09 8.256004 19.010153 Rotational 0.432710D+07 6.636197 15.280409 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002521 0.000004566 -0.000000615 2 6 0.000002842 0.000002417 0.000000194 3 6 0.000001175 0.000001325 0.000000906 4 6 0.000001174 0.000001323 -0.000000907 5 6 0.000002841 0.000002413 -0.000000197 6 6 0.000002521 0.000004564 0.000000612 7 6 0.000000156 -0.000000710 -0.000000184 8 6 0.000000155 -0.000000714 0.000000183 9 6 0.000000406 -0.000002356 -0.000001931 10 6 0.000000406 -0.000002354 0.000001930 11 6 -0.000000425 -0.000003798 0.000000003 12 1 0.000000047 -0.000004046 0.000000177 13 6 0.000000268 -0.000005660 -0.000000435 14 6 0.000000268 -0.000005662 0.000000433 15 6 -0.000000426 -0.000003801 -0.000000005 16 1 0.000003570 0.000005511 0.000000062 17 1 0.000002122 0.000002765 0.000000168 18 1 0.000002120 0.000002758 -0.000000170 19 1 0.000003569 0.000005508 -0.000000067 20 1 0.000000167 -0.000000426 -0.000000137 21 1 -0.000000026 -0.000007064 0.000000070 22 1 -0.000000027 -0.000007067 -0.000000073 23 1 0.000000046 -0.000004052 -0.000000179 24 1 0.000000168 -0.000000420 0.000000136 25 6 -0.000002445 0.000001132 0.000000087 26 6 -0.000002445 0.000001132 -0.000000082 27 1 -0.000003362 -0.000000930 0.000000093 28 1 -0.000003362 -0.000000934 -0.000000088 29 6 -0.000002325 0.000002686 0.000007097 30 6 -0.000002321 0.000002690 -0.000007086 31 8 0.000000438 0.000003221 -0.000000002 32 8 -0.000004908 0.000002990 -0.000004540 33 8 -0.000004907 0.000002995 0.000004546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007097 RMS 0.000002718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004984 RMS 0.000000448 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 --- -0.01277 0.00118 0.00203 0.00534 0.00630 Eigenvalues --- 0.00646 0.00685 0.00704 0.00857 0.01011 Eigenvalues --- 0.01136 0.01243 0.01323 0.01326 0.01398 Eigenvalues --- 0.01483 0.01521 0.01585 0.01600 0.01688 Eigenvalues --- 0.01700 0.01800 0.01849 0.01887 0.01935 Eigenvalues --- 0.02077 0.02301 0.02356 0.02415 0.02460 Eigenvalues --- 0.02527 0.02557 0.02618 0.02881 0.03012 Eigenvalues --- 0.03442 0.05138 0.05302 0.06171 0.06891 Eigenvalues --- 0.09356 0.09983 0.10242 0.10635 0.10849 Eigenvalues --- 0.11624 0.12141 0.12211 0.12383 0.12599 Eigenvalues --- 0.12606 0.12671 0.13068 0.13379 0.13411 Eigenvalues --- 0.17745 0.19252 0.19276 0.19646 0.22201 Eigenvalues --- 0.24066 0.24343 0.24761 0.24993 0.25233 Eigenvalues --- 0.26086 0.26809 0.27482 0.28844 0.29993 Eigenvalues --- 0.30176 0.31972 0.33066 0.33466 0.35611 Eigenvalues --- 0.35638 0.35849 0.36011 0.36125 0.36212 Eigenvalues --- 0.36311 0.36378 0.37308 0.39817 0.39953 Eigenvalues --- 0.40098 0.44147 0.47268 0.47576 0.50633 Eigenvalues --- 0.50873 0.90907 0.91699 Eigenvectors required to have negative eigenvalues: R17 R21 R37 R38 R18 1 -0.34558 -0.34558 -0.25169 -0.25169 -0.17861 R22 R8 R11 R25 R28 1 -0.17861 -0.14953 -0.14953 -0.14399 -0.14399 Angle between quadratic step and forces= 72.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000371 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 2.61212 0.00000 0.00000 0.00000 0.00000 2.61212 R2 2.66664 0.00000 0.00000 0.00000 0.00000 2.66664 R3 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R4 2.66944 0.00000 0.00000 0.00000 0.00000 2.66944 R5 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R6 2.68794 0.00000 0.00000 0.00000 0.00000 2.68793 R7 2.71638 0.00000 0.00000 0.00000 0.00000 2.71638 R8 5.30383 0.00000 0.00000 -0.00001 -0.00001 5.30382 R9 2.66944 0.00000 0.00000 0.00000 0.00000 2.66944 R10 2.71638 0.00000 0.00000 0.00000 0.00000 2.71638 R11 5.30383 0.00000 0.00000 -0.00001 -0.00001 5.30383 R12 2.61212 0.00000 0.00000 0.00000 0.00000 2.61212 R13 2.05300 0.00000 0.00000 0.00000 0.00000 2.05300 R14 2.05261 0.00000 0.00000 0.00000 0.00000 2.05261 R15 2.72202 0.00000 0.00000 0.00000 0.00000 2.72203 R16 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R17 4.19056 0.00000 0.00000 -0.00001 -0.00001 4.19055 R18 4.72494 0.00000 0.00000 -0.00001 -0.00001 4.72493 R19 2.72202 0.00000 0.00000 0.00000 0.00000 2.72203 R20 2.05642 0.00000 0.00000 0.00000 0.00000 2.05642 R21 4.19057 0.00000 0.00000 -0.00001 -0.00001 4.19056 R22 4.72494 0.00000 0.00000 -0.00001 -0.00001 4.72493 R23 2.68547 0.00000 0.00000 -0.00001 -0.00001 2.68546 R24 2.66686 0.00000 0.00000 0.00000 0.00000 2.66686 R25 5.15026 0.00000 0.00000 -0.00001 -0.00001 5.15025 R26 5.20284 0.00000 0.00000 -0.00001 -0.00001 5.20283 R27 2.66686 0.00000 0.00000 0.00000 0.00000 2.66686 R28 5.15025 0.00000 0.00000 -0.00001 -0.00001 5.15024 R29 5.20284 0.00000 0.00000 -0.00001 -0.00001 5.20283 R30 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 R31 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R32 2.66548 0.00000 0.00000 0.00000 0.00000 2.66548 R33 2.05296 0.00000 0.00000 0.00000 0.00000 2.05296 R34 2.61528 0.00000 0.00000 0.00000 0.00000 2.61528 R35 2.05296 0.00000 0.00000 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0.00000 0.00000 1.86223 D175 -1.26106 0.00000 0.00000 0.00000 0.00000 -1.26106 D176 1.76793 0.00000 0.00000 0.00000 0.00000 1.76793 D177 -1.35536 0.00000 0.00000 0.00000 0.00000 -1.35536 D178 2.24210 0.00000 0.00000 0.00000 0.00000 2.24210 D179 -0.88119 0.00000 0.00000 0.00000 0.00000 -0.88119 D180 -0.08450 0.00000 0.00000 0.00000 0.00000 -0.08450 D181 3.07540 0.00000 0.00000 -0.00001 -0.00001 3.07540 D182 -2.70836 0.00000 0.00000 0.00000 0.00000 -2.70836 D183 0.45154 0.00000 0.00000 0.00000 0.00000 0.45154 D184 -1.44252 0.00000 0.00000 0.00000 0.00000 -1.44252 D185 1.68077 0.00000 0.00000 0.00001 0.00001 1.68077 D186 -1.86223 0.00000 0.00000 0.00000 0.00000 -1.86223 D187 1.26106 0.00000 0.00000 0.00000 0.00000 1.26106 D188 -1.76793 0.00000 0.00000 0.00000 0.00000 -1.76793 D189 1.35536 0.00000 0.00000 0.00000 0.00000 1.35536 D190 -2.24210 0.00000 0.00000 0.00000 0.00000 -2.24210 D191 0.88119 0.00000 0.00000 0.00000 0.00000 0.88119 D192 0.08450 0.00000 0.00000 0.00000 0.00000 0.08450 D193 -3.07540 0.00000 0.00000 0.00001 0.00001 -3.07540 D194 2.70835 0.00000 0.00000 0.00000 0.00000 2.70835 D195 -0.45154 0.00000 0.00000 0.00000 0.00000 -0.45154 D196 0.13982 0.00000 0.00000 0.00001 0.00001 0.13983 D197 -3.01817 0.00000 0.00000 0.00001 0.00001 -3.01817 D198 -0.13982 0.00000 0.00000 -0.00001 -0.00001 -0.13983 D199 3.01817 0.00000 0.00000 -0.00001 -0.00001 3.01817 Item Value Threshold Converged? Maximum Force 0.000005 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-7.329224D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3823 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4126 -DE/DX = 0.0 ! ! R5 R(2,17) 1.0864 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4224 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4374 -DE/DX = 0.0 ! ! R8 R(3,26) 2.8067 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4126 -DE/DX = 0.0 ! ! R10 R(4,8) 1.4374 -DE/DX = 0.0 ! ! R11 R(4,25) 2.8067 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3823 -DE/DX = 0.0 ! ! R13 R(5,18) 1.0864 -DE/DX = 0.0 ! ! R14 R(6,19) 1.0862 -DE/DX = 0.0 ! ! R15 R(7,10) 1.4404 -DE/DX = 0.0 ! ! R16 R(7,24) 1.0882 -DE/DX = 0.0 ! ! R17 R(7,26) 2.2175 -DE/DX = 0.0 ! ! R18 R(7,27) 2.5003 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4404 -DE/DX = 0.0 ! ! R20 R(8,20) 1.0882 -DE/DX = 0.0 ! ! R21 R(8,25) 2.2176 -DE/DX = 0.0 ! ! R22 R(8,28) 2.5003 -DE/DX = 0.0 ! ! R23 R(9,10) 1.4211 -DE/DX = 0.0 ! ! R24 R(9,15) 1.4112 -DE/DX = 0.0 ! ! R25 R(9,25) 2.7254 -DE/DX = 0.0 ! ! R26 R(9,28) 2.7532 -DE/DX = 0.0 ! ! R27 R(10,11) 1.4112 -DE/DX = 0.0 ! ! R28 R(10,26) 2.7254 -DE/DX = 0.0 ! ! R29 R(10,27) 2.7532 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0873 -DE/DX = 0.0 ! ! R31 R(11,13) 1.3839 -DE/DX = 0.0 ! ! R32 R(13,14) 1.4105 -DE/DX = 0.0 ! ! R33 R(13,21) 1.0864 -DE/DX = 0.0 ! ! R34 R(14,15) 1.3839 -DE/DX = 0.0 ! ! R35 R(14,22) 1.0864 -DE/DX = 0.0 ! ! R36 R(15,23) 1.0873 -DE/DX = 0.0 ! ! R37 R(20,25) 2.6627 -DE/DX = 0.0 ! ! R38 R(24,26) 2.6627 -DE/DX = 0.0 ! ! R39 R(25,26) 1.4079 -DE/DX = 0.0 ! ! R40 R(25,28) 1.0813 -DE/DX = 0.0 ! ! R41 R(25,29) 1.4821 -DE/DX = 0.0 ! ! R42 R(26,27) 1.0813 -DE/DX = 0.0 ! ! R43 R(26,30) 1.4821 -DE/DX = 0.0 ! ! R44 R(29,31) 1.3979 -DE/DX = 0.0 ! ! R45 R(29,32) 1.2018 -DE/DX = 0.0 ! ! R46 R(30,31) 1.3979 -DE/DX = 0.0 ! ! R47 R(30,33) 1.2018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4992 -DE/DX = 0.0 ! ! A2 A(2,1,16) 119.8637 -DE/DX = 0.0 ! ! A3 A(6,1,16) 119.6334 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9548 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6704 -DE/DX = 0.0 ! ! A6 A(3,2,17) 119.3725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5141 -DE/DX = 0.0 ! ! A8 A(2,3,7) 123.7348 -DE/DX = 0.0 ! ! A9 A(2,3,26) 123.3692 -DE/DX = 0.0 ! ! A10 A(4,3,7) 116.5355 -DE/DX = 0.0 ! ! A11 A(4,3,26) 89.8526 -DE/DX = 0.0 ! ! A12 A(3,4,5) 119.5141 -DE/DX = 0.0 ! ! A13 A(3,4,8) 116.5355 -DE/DX = 0.0 ! ! A14 A(3,4,25) 89.8525 -DE/DX = 0.0 ! ! A15 A(5,4,8) 123.7348 -DE/DX = 0.0 ! ! A16 A(5,4,25) 123.3693 -DE/DX = 0.0 ! ! A17 A(4,5,6) 119.9548 -DE/DX = 0.0 ! ! A18 A(4,5,18) 119.3725 -DE/DX = 0.0 ! ! A19 A(6,5,18) 120.6704 -DE/DX = 0.0 ! ! A20 A(1,6,5) 120.4992 -DE/DX = 0.0 ! ! A21 A(1,6,19) 119.6334 -DE/DX = 0.0 ! ! A22 A(5,6,19) 119.8637 -DE/DX = 0.0 ! ! A23 A(3,7,10) 118.7035 -DE/DX = 0.0 ! ! A24 A(3,7,24) 117.6453 -DE/DX = 0.0 ! ! A25 A(3,7,27) 123.4313 -DE/DX = 0.0 ! ! A26 A(10,7,24) 118.0439 -DE/DX = 0.0 ! ! A27 A(24,7,27) 85.7256 -DE/DX = 0.0 ! ! A28 A(4,8,9) 118.7036 -DE/DX = 0.0 ! ! A29 A(4,8,20) 117.6454 -DE/DX = 0.0 ! ! A30 A(4,8,28) 123.4312 -DE/DX = 0.0 ! ! A31 A(9,8,20) 118.0439 -DE/DX = 0.0 ! ! A32 A(20,8,28) 85.7256 -DE/DX = 0.0 ! ! A33 A(8,9,10) 116.5053 -DE/DX = 0.0 ! ! A34 A(8,9,15) 123.812 -DE/DX = 0.0 ! ! A35 A(10,9,15) 119.4795 -DE/DX = 0.0 ! ! A36 A(10,9,25) 89.8619 -DE/DX = 0.0 ! ! A37 A(10,9,28) 103.0566 -DE/DX = 0.0 ! ! A38 A(15,9,25) 120.7265 -DE/DX = 0.0 ! ! A39 A(15,9,28) 97.9734 -DE/DX = 0.0 ! ! A40 A(7,10,9) 116.5053 -DE/DX = 0.0 ! ! A41 A(7,10,11) 123.812 -DE/DX = 0.0 ! ! A42 A(9,10,11) 119.4795 -DE/DX = 0.0 ! ! A43 A(9,10,26) 89.8619 -DE/DX = 0.0 ! ! A44 A(9,10,27) 103.0566 -DE/DX = 0.0 ! ! A45 A(11,10,26) 120.7264 -DE/DX = 0.0 ! ! A46 A(11,10,27) 97.9733 -DE/DX = 0.0 ! ! A47 A(10,11,12) 119.3866 -DE/DX = 0.0 ! ! A48 A(10,11,13) 120.1233 -DE/DX = 0.0 ! ! A49 A(12,11,13) 120.481 -DE/DX = 0.0 ! ! A50 A(11,13,14) 120.3738 -DE/DX = 0.0 ! ! A51 A(11,13,21) 119.9381 -DE/DX = 0.0 ! ! A52 A(14,13,21) 119.6879 -DE/DX = 0.0 ! ! A53 A(13,14,15) 120.3738 -DE/DX = 0.0 ! ! A54 A(13,14,22) 119.6879 -DE/DX = 0.0 ! ! A55 A(15,14,22) 119.9381 -DE/DX = 0.0 ! ! A56 A(9,15,14) 120.1233 -DE/DX = 0.0 ! ! A57 A(9,15,23) 119.3866 -DE/DX = 0.0 ! ! A58 A(14,15,23) 120.481 -DE/DX = 0.0 ! ! A59 A(4,25,9) 53.1485 -DE/DX = 0.0 ! ! A60 A(4,25,20) 46.6233 -DE/DX = 0.0 ! ! A61 A(4,25,26) 90.1474 -DE/DX = 0.0 ! ! A62 A(4,25,28) 122.1697 -DE/DX = 0.0 ! ! A63 A(4,25,29) 81.4104 -DE/DX = 0.0 ! ! A64 A(8,25,26) 107.0285 -DE/DX = 0.0 ! ! A65 A(8,25,29) 100.2664 -DE/DX = 0.0 ! ! A66 A(9,25,20) 47.6106 -DE/DX = 0.0 ! ! A67 A(9,25,26) 90.1381 -DE/DX = 0.0 ! ! A68 A(9,25,29) 131.7328 -DE/DX = 0.0 ! ! A69 A(20,25,26) 130.6082 -DE/DX = 0.0 ! ! A70 A(20,25,28) 77.6798 -DE/DX = 0.0 ! ! A71 A(20,25,29) 90.8885 -DE/DX = 0.0 ! ! A72 A(26,25,28) 125.5431 -DE/DX = 0.0 ! ! A73 A(26,25,29) 107.1075 -DE/DX = 0.0 ! ! A74 A(28,25,29) 119.2115 -DE/DX = 0.0 ! ! A75 A(3,26,10) 53.1486 -DE/DX = 0.0 ! ! A76 A(3,26,24) 46.6233 -DE/DX = 0.0 ! ! A77 A(3,26,25) 90.1475 -DE/DX = 0.0 ! ! A78 A(3,26,27) 122.1698 -DE/DX = 0.0 ! ! A79 A(3,26,30) 81.4104 -DE/DX = 0.0 ! ! A80 A(7,26,25) 107.0286 -DE/DX = 0.0 ! ! A81 A(7,26,30) 100.2663 -DE/DX = 0.0 ! ! A82 A(10,26,24) 47.6106 -DE/DX = 0.0 ! ! A83 A(10,26,25) 90.1381 -DE/DX = 0.0 ! ! A84 A(10,26,30) 131.7328 -DE/DX = 0.0 ! ! A85 A(24,26,25) 130.6083 -DE/DX = 0.0 ! ! A86 A(24,26,27) 77.6799 -DE/DX = 0.0 ! ! A87 A(24,26,30) 90.8884 -DE/DX = 0.0 ! ! A88 A(25,26,27) 125.543 -DE/DX = 0.0 ! ! A89 A(25,26,30) 107.1075 -DE/DX = 0.0 ! ! A90 A(27,26,30) 119.2115 -DE/DX = 0.0 ! ! A91 A(25,29,31) 107.934 -DE/DX = 0.0 ! ! A92 A(25,29,32) 130.3398 -DE/DX = 0.0 ! ! A93 A(31,29,32) 121.718 -DE/DX = 0.0 ! ! A94 A(26,30,31) 107.934 -DE/DX = 0.0 ! ! A95 A(26,30,33) 130.3398 -DE/DX = 0.0 ! ! A96 A(31,30,33) 121.718 -DE/DX = 0.0 ! ! A97 A(29,31,30) 109.2722 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.0642 -DE/DX = 0.0 ! ! D2 D(6,1,2,17) 178.4978 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 178.6484 -DE/DX = 0.0 ! ! D4 D(16,1,2,17) -0.7895 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,19) -179.2889 -DE/DX = 0.0 ! ! D7 D(16,1,6,5) 179.289 -DE/DX = 0.0 ! ! D8 D(16,1,6,19) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 2.0438 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 176.5183 -DE/DX = 0.0 ! ! D11 D(1,2,3,26) 113.7161 -DE/DX = 0.0 ! ! D12 D(17,2,3,4) -178.5109 -DE/DX = 0.0 ! ! D13 D(17,2,3,7) -4.0365 -DE/DX = 0.0 ! ! D14 D(17,2,3,26) -66.8386 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D16 D(2,3,4,8) 174.8649 -DE/DX = 0.0 ! ! D17 D(2,3,4,25) 129.0941 -DE/DX = 0.0 ! ! D18 D(7,3,4,5) -174.8649 -DE/DX = 0.0 ! ! D19 D(7,3,4,8) 0.0 -DE/DX = 0.0 ! ! D20 D(7,3,4,25) -45.7708 -DE/DX = 0.0 ! ! D21 D(26,3,4,5) -129.0942 -DE/DX = 0.0 ! ! D22 D(26,3,4,8) 45.7708 -DE/DX = 0.0 ! ! D23 D(26,3,4,25) 0.0 -DE/DX = 0.0 ! ! D24 D(2,3,7,10) 152.7413 -DE/DX = 0.0 ! ! D25 D(2,3,7,24) -0.3726 -DE/DX = 0.0 ! ! D26 D(2,3,7,27) -104.5527 -DE/DX = 0.0 ! ! D27 D(4,3,7,10) -32.6329 -DE/DX = 0.0 ! ! D28 D(4,3,7,24) 174.2532 -DE/DX = 0.0 ! ! D29 D(4,3,7,27) 70.0731 -DE/DX = 0.0 ! ! D30 D(2,3,26,10) 143.9091 -DE/DX = 0.0 ! ! D31 D(2,3,26,24) 80.712 -DE/DX = 0.0 ! ! D32 D(2,3,26,25) -126.0288 -DE/DX = 0.0 ! ! D33 D(2,3,26,27) 100.47 -DE/DX = 0.0 ! ! D34 D(2,3,26,30) -18.7444 -DE/DX = 0.0 ! ! D35 D(4,3,26,10) -90.0621 -DE/DX = 0.0 ! ! D36 D(4,3,26,24) -153.2592 -DE/DX = 0.0 ! ! D37 D(4,3,26,25) 0.0001 -DE/DX = 0.0 ! ! D38 D(4,3,26,27) -133.5011 -DE/DX = 0.0 ! ! D39 D(4,3,26,30) 107.2844 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -2.0438 -DE/DX = 0.0 ! ! D41 D(3,4,5,18) 178.5109 -DE/DX = 0.0 ! ! D42 D(8,4,5,6) -176.5183 -DE/DX = 0.0 ! ! D43 D(8,4,5,18) 4.0364 -DE/DX = 0.0 ! ! D44 D(25,4,5,6) -113.716 -DE/DX = 0.0 ! ! D45 D(25,4,5,18) 66.8387 -DE/DX = 0.0 ! ! D46 D(3,4,8,9) 32.6329 -DE/DX = 0.0 ! ! D47 D(3,4,8,20) -174.2531 -DE/DX = 0.0 ! ! D48 D(3,4,8,28) -70.0731 -DE/DX = 0.0 ! ! D49 D(5,4,8,9) -152.7414 -DE/DX = 0.0 ! ! D50 D(5,4,8,20) 0.3727 -DE/DX = 0.0 ! ! D51 D(5,4,8,28) 104.5527 -DE/DX = 0.0 ! ! D52 D(3,4,25,9) 90.0621 -DE/DX = 0.0 ! ! D53 D(3,4,25,20) 153.2591 -DE/DX = 0.0 ! ! D54 D(3,4,25,26) 0.0001 -DE/DX = 0.0 ! ! D55 D(3,4,25,28) 133.5012 -DE/DX = 0.0 ! ! D56 D(3,4,25,29) -107.2843 -DE/DX = 0.0 ! ! D57 D(5,4,25,9) -143.9091 -DE/DX = 0.0 ! ! D58 D(5,4,25,20) -80.7121 -DE/DX = 0.0 ! ! D59 D(5,4,25,26) 126.0288 -DE/DX = 0.0 ! ! D60 D(5,4,25,28) -100.47 -DE/DX = 0.0 ! ! D61 D(5,4,25,29) 18.7445 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) 2.0642 -DE/DX = 0.0 ! ! D63 D(4,5,6,19) -178.6485 -DE/DX = 0.0 ! ! D64 D(18,5,6,1) -178.4978 -DE/DX = 0.0 ! ! D65 D(18,5,6,19) 0.7895 -DE/DX = 0.0 ! ! D66 D(3,7,10,9) 32.6233 -DE/DX = 0.0 ! ! D67 D(3,7,10,11) -152.5987 -DE/DX = 0.0 ! ! D68 D(24,7,10,9) -174.3698 -DE/DX = 0.0 ! ! D69 D(24,7,10,11) 0.4082 -DE/DX = 0.0 ! ! D70 D(4,8,9,10) -32.6232 -DE/DX = 0.0 ! ! D71 D(4,8,9,15) 152.5988 -DE/DX = 0.0 ! ! D72 D(20,8,9,10) 174.3698 -DE/DX = 0.0 ! ! D73 D(20,8,9,15) -0.4082 -DE/DX = 0.0 ! ! D74 D(8,9,10,7) 0.0 -DE/DX = 0.0 ! ! D75 D(8,9,10,11) -175.0166 -DE/DX = 0.0 ! ! D76 D(8,9,10,26) -49.1735 -DE/DX = 0.0 ! ! D77 D(8,9,10,27) -67.8789 -DE/DX = 0.0 ! ! D78 D(15,9,10,7) 175.0165 -DE/DX = 0.0 ! ! D79 D(15,9,10,11) 0.0 -DE/DX = 0.0 ! ! D80 D(15,9,10,26) 125.8431 -DE/DX = 0.0 ! ! D81 D(15,9,10,27) 107.1377 -DE/DX = 0.0 ! ! D82 D(25,9,10,7) 49.1735 -DE/DX = 0.0 ! ! D83 D(25,9,10,11) -125.8431 -DE/DX = 0.0 ! ! D84 D(25,9,10,26) 0.0 -DE/DX = 0.0 ! ! D85 D(25,9,10,27) -18.7054 -DE/DX = 0.0 ! ! D86 D(28,9,10,7) 67.8788 -DE/DX = 0.0 ! ! D87 D(28,9,10,11) -107.1377 -DE/DX = 0.0 ! ! D88 D(28,9,10,26) 18.7054 -DE/DX = 0.0 ! ! D89 D(28,9,10,27) 0.0 -DE/DX = 0.0 ! ! D90 D(8,9,15,14) 176.3869 -DE/DX = 0.0 ! ! D91 D(8,9,15,23) -4.7089 -DE/DX = 0.0 ! ! D92 D(10,9,15,14) 1.7554 -DE/DX = 0.0 ! ! D93 D(10,9,15,23) -179.3404 -DE/DX = 0.0 ! ! D94 D(25,9,15,14) 111.1931 -DE/DX = 0.0 ! ! D95 D(25,9,15,23) -69.9027 -DE/DX = 0.0 ! ! D96 D(28,9,15,14) 111.7069 -DE/DX = 0.0 ! ! D97 D(28,9,15,23) -69.3889 -DE/DX = 0.0 ! ! D98 D(10,9,25,4) -90.0808 -DE/DX = 0.0 ! ! D99 D(10,9,25,20) -151.5298 -DE/DX = 0.0 ! ! D100 D(10,9,25,26) 0.0 -DE/DX = 0.0 ! ! D101 D(10,9,25,29) -113.3494 -DE/DX = 0.0 ! ! D102 D(15,9,25,4) 145.096 -DE/DX = 0.0 ! ! D103 D(15,9,25,20) 83.647 -DE/DX = 0.0 ! ! D104 D(15,9,25,26) -124.8233 -DE/DX = 0.0 ! ! D105 D(15,9,25,29) 121.8273 -DE/DX = 0.0 ! ! D106 D(25,9,28,8) -57.3937 -DE/DX = 0.0 ! ! D107 D(7,10,11,12) 4.709 -DE/DX = 0.0 ! ! D108 D(7,10,11,13) -176.3868 -DE/DX = 0.0 ! ! D109 D(9,10,11,12) 179.3404 -DE/DX = 0.0 ! ! D110 D(9,10,11,13) -1.7554 -DE/DX = 0.0 ! ! D111 D(26,10,11,12) 69.9026 -DE/DX = 0.0 ! ! D112 D(26,10,11,13) -111.1931 -DE/DX = 0.0 ! ! D113 D(27,10,11,12) 69.3889 -DE/DX = 0.0 ! ! D114 D(27,10,11,13) -111.7069 -DE/DX = 0.0 ! ! D115 D(9,10,26,3) 90.0807 -DE/DX = 0.0 ! ! D116 D(9,10,26,24) 151.5298 -DE/DX = 0.0 ! ! D117 D(9,10,26,25) 0.0 -DE/DX = 0.0 ! ! D118 D(9,10,26,30) 113.3495 -DE/DX = 0.0 ! ! D119 D(11,10,26,3) -145.096 -DE/DX = 0.0 ! ! D120 D(11,10,26,24) -83.6469 -DE/DX = 0.0 ! ! D121 D(11,10,26,25) 124.8233 -DE/DX = 0.0 ! ! D122 D(11,10,26,30) -121.8272 -DE/DX = 0.0 ! ! D123 D(26,10,27,7) 57.3936 -DE/DX = 0.0 ! ! D124 D(10,11,13,14) 1.7712 -DE/DX = 0.0 ! ! D125 D(10,11,13,21) -178.386 -DE/DX = 0.0 ! ! D126 D(12,11,13,14) -179.3367 -DE/DX = 0.0 ! ! D127 D(12,11,13,21) 0.5061 -DE/DX = 0.0 ! ! D128 D(11,13,14,15) 0.0 -DE/DX = 0.0 ! ! D129 D(11,13,14,22) 179.8431 -DE/DX = 0.0 ! ! D130 D(21,13,14,15) -179.8431 -DE/DX = 0.0 ! ! D131 D(21,13,14,22) 0.0 -DE/DX = 0.0 ! ! D132 D(13,14,15,9) -1.7712 -DE/DX = 0.0 ! ! D133 D(13,14,15,23) 179.3367 -DE/DX = 0.0 ! ! D134 D(22,14,15,9) 178.386 -DE/DX = 0.0 ! ! D135 D(22,14,15,23) -0.5061 -DE/DX = 0.0 ! ! D136 D(4,25,26,3) 0.0 -DE/DX = 0.0 ! ! D137 D(4,25,26,7) 25.7601 -DE/DX = 0.0 ! ! D138 D(4,25,26,10) 53.1487 -DE/DX = 0.0 ! ! D139 D(4,25,26,24) 25.5182 -DE/DX = 0.0 ! ! D140 D(4,25,26,27) 131.0099 -DE/DX = 0.0 ! ! D141 D(4,25,26,30) -81.0555 -DE/DX = 0.0 ! ! D142 D(8,25,26,3) -25.7601 -DE/DX = 0.0 ! ! D143 D(8,25,26,7) 0.0 -DE/DX = 0.0 ! ! D144 D(8,25,26,10) 27.3886 -DE/DX = 0.0 ! ! D145 D(8,25,26,24) -0.242 -DE/DX = 0.0 ! ! D146 D(8,25,26,27) 105.2498 -DE/DX = 0.0 ! ! D147 D(8,25,26,30) -106.8156 -DE/DX = 0.0 ! ! D148 D(9,25,26,3) -53.1488 -DE/DX = 0.0 ! ! D149 D(9,25,26,7) -27.3887 -DE/DX = 0.0 ! ! D150 D(9,25,26,10) 0.0 -DE/DX = 0.0 ! ! D151 D(9,25,26,24) -27.6306 -DE/DX = 0.0 ! ! D152 D(9,25,26,27) 77.8612 -DE/DX = 0.0 ! ! D153 D(9,25,26,30) -134.2042 -DE/DX = 0.0 ! ! D154 D(20,25,26,3) -25.5183 -DE/DX = 0.0 ! ! D155 D(20,25,26,7) 0.2418 -DE/DX = 0.0 ! ! D156 D(20,25,26,10) 27.6305 -DE/DX = 0.0 ! ! D157 D(20,25,26,24) -0.0001 -DE/DX = 0.0 ! ! D158 D(20,25,26,27) 105.4917 -DE/DX = 0.0 ! ! D159 D(20,25,26,30) -106.5737 -DE/DX = 0.0 ! ! D160 D(28,25,26,3) -131.0099 -DE/DX = 0.0 ! ! D161 D(28,25,26,7) -105.2498 -DE/DX = 0.0 ! ! D162 D(28,25,26,10) -77.8611 -DE/DX = 0.0 ! ! D163 D(28,25,26,24) -105.4917 -DE/DX = 0.0 ! ! D164 D(28,25,26,27) 0.0001 -DE/DX = 0.0 ! ! D165 D(28,25,26,30) 147.9347 -DE/DX = 0.0 ! ! D166 D(29,25,26,3) 81.0554 -DE/DX = 0.0 ! ! D167 D(29,25,26,7) 106.8155 -DE/DX = 0.0 ! ! D168 D(29,25,26,10) 134.2042 -DE/DX = 0.0 ! ! D169 D(29,25,26,24) 106.5736 -DE/DX = 0.0 ! ! D170 D(29,25,26,27) -147.9346 -DE/DX = 0.0 ! ! D171 D(29,25,26,30) 0.0 -DE/DX = 0.0 ! ! D172 D(4,25,29,31) 82.6503 -DE/DX = 0.0 ! ! D173 D(4,25,29,32) -96.3009 -DE/DX = 0.0 ! ! D174 D(8,25,29,31) 106.6979 -DE/DX = 0.0 ! ! D175 D(8,25,29,32) -72.2532 -DE/DX = 0.0 ! ! D176 D(9,25,29,31) 101.2948 -DE/DX = 0.0 ! ! D177 D(9,25,29,32) -77.6563 -DE/DX = 0.0 ! ! D178 D(20,25,29,31) 128.4628 -DE/DX = 0.0 ! ! D179 D(20,25,29,32) -50.4884 -DE/DX = 0.0 ! ! D180 D(26,25,29,31) -4.8412 -DE/DX = 0.0 ! ! D181 D(26,25,29,32) 176.2076 -DE/DX = 0.0 ! ! D182 D(28,25,29,31) -155.1773 -DE/DX = 0.0 ! ! D183 D(28,25,29,32) 25.8715 -DE/DX = 0.0 ! ! D184 D(3,26,30,31) -82.6503 -DE/DX = 0.0 ! ! D185 D(3,26,30,33) 96.3009 -DE/DX = 0.0 ! ! D186 D(7,26,30,31) -106.698 -DE/DX = 0.0 ! ! D187 D(7,26,30,33) 72.2532 -DE/DX = 0.0 ! ! D188 D(10,26,30,31) -101.2949 -DE/DX = 0.0 ! ! D189 D(10,26,30,33) 77.6562 -DE/DX = 0.0 ! ! D190 D(24,26,30,31) -128.4628 -DE/DX = 0.0 ! ! D191 D(24,26,30,33) 50.4883 -DE/DX = 0.0 ! ! D192 D(25,26,30,31) 4.8413 -DE/DX = 0.0 ! ! D193 D(25,26,30,33) -176.2076 -DE/DX = 0.0 ! ! D194 D(27,26,30,31) 155.1773 -DE/DX = 0.0 ! ! D195 D(27,26,30,33) -25.8716 -DE/DX = 0.0 ! ! D196 D(25,29,31,30) 8.0112 -DE/DX = 0.0 ! ! D197 D(32,29,31,30) -172.9286 -DE/DX = 0.0 ! ! D198 D(26,30,31,29) -8.0112 -DE/DX = 0.0 ! ! 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00017,0.00000043,0.00000014,0.00000003,0.00000706,-0.00000007,0.000000 03,0.00000707,0.00000007,-0.00000005,0.00000405,0.00000018,-0.00000017 ,0.00000042,-0.00000014,0.00000245,-0.00000113,-0.00000009,0.00000244, -0.00000113,0.00000008,0.00000336,0.00000093,-0.00000009,0.00000336,0. 00000093,0.00000009,0.00000233,-0.00000269,-0.00000710,0.00000232,-0.0 0000269,0.00000709,-0.00000044,-0.00000322,0.,0.00000491,-0.00000299,0 .00000454,0.00000491,-0.00000300,-0.00000455\\\@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 2 hours 2 minutes 41.6 seconds. File lengths (MBytes): RWF= 467 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 7 14:01:26 2014.