Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/420165/Gau-1530.inp" -scrdir="/scratch/webmo-13362/420165/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1531. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 9-Oct-2019 ****************************************** %NProcShared=6 Will use up to 6 processors via shared memory. %Mem=8GB ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- C19H20O4 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 O 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 16 B20 17 A19 18 D18 0 H 21 B21 16 A20 17 D19 0 H 20 B22 21 A21 16 D20 0 C 19 B23 20 A22 21 D21 0 C 24 B24 19 A23 20 D22 0 H 25 B25 24 A24 19 D23 0 H 25 B26 24 A25 19 D24 0 H 25 B27 24 A26 19 D25 0 O 24 B28 25 A27 26 D26 0 H 18 B29 19 A28 20 D27 0 H 17 B30 16 A29 21 D28 0 H 14 B31 13 A30 12 D29 0 H 14 B32 13 A31 12 D30 0 H 13 B33 12 A32 11 D31 0 H 13 B34 12 A33 11 D32 0 H 12 B35 13 A34 14 D33 0 H 12 B36 13 A35 14 D34 0 H 5 B37 4 A36 3 D35 0 H 4 B38 3 A37 8 D36 0 O 2 B39 1 A38 3 D37 0 H 1 B40 2 A39 3 D38 0 H 1 B41 2 A40 3 D39 0 H 1 B42 2 A41 3 D40 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.5 B11 1.5 B12 1.54 B13 1.54 B14 1.5 B15 1.5 B16 1.4245 B17 1.4245 B18 1.4245 B19 1.4245 B20 1.4245 B21 1.09 B22 1.09 B23 1.54 B24 1.54 B25 1.09 B26 1.09 B27 1.09 B28 1.275 B29 1.09 B30 1.09 B31 1.09 B32 1.09 B33 1.09 B34 1.09 B35 1.09 B36 1.09 B37 1.09 B38 1.09 B39 1.275 B40 1.09 B41 1.09 B42 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 A14 120. A15 120. A16 120. A17 120. A18 120. A19 120. A20 120. A21 120. A22 120. A23 120. A24 109.47122 A25 109.47122 A26 109.47122 A27 120. A28 120. A29 120. A30 109.47122 A31 109.47122 A32 109.47122 A33 109.47122 A34 109.47122 A35 109.47122 A36 120. A37 120. A38 120. A39 109.47122 A40 109.47122 A41 109.47122 D1 0. D2 -180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 -180. D10 -180. D11 -180. D12 -180. D13 180. D14 0. D15 -180. D16 0. D17 0. D18 0. D19 180. D20 180. D21 180. D22 0. D23 -180. D24 -60. D25 60. D26 0. D27 -180. D28 180. D29 -60. D30 60. D31 -60. D32 60. D33 60. D34 -60. D35 -180. D36 180. D37 -180. D38 -180. D39 -60. D40 60. 15 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,41) 1.09 estimate D2E/DX2 ! ! R3 R(1,42) 1.09 estimate D2E/DX2 ! ! R4 R(1,43) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,40) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,39) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,38) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.5 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! R18 R(11,12) 1.5 estimate D2E/DX2 ! ! R19 R(12,13) 1.54 estimate D2E/DX2 ! ! R20 R(12,36) 1.09 estimate D2E/DX2 ! ! R21 R(12,37) 1.09 estimate D2E/DX2 ! ! R22 R(13,14) 1.54 estimate D2E/DX2 ! ! R23 R(13,34) 1.09 estimate D2E/DX2 ! ! R24 R(13,35) 1.09 estimate D2E/DX2 ! ! R25 R(14,15) 1.5 estimate D2E/DX2 ! ! R26 R(14,32) 1.09 estimate D2E/DX2 ! ! R27 R(14,33) 1.09 estimate D2E/DX2 ! ! R28 R(15,16) 1.5 estimate D2E/DX2 ! ! R29 R(16,17) 1.4245 estimate D2E/DX2 ! ! R30 R(16,21) 1.4245 estimate D2E/DX2 ! ! R31 R(17,18) 1.4245 estimate D2E/DX2 ! ! R32 R(17,31) 1.09 estimate D2E/DX2 ! ! R33 R(18,19) 1.4245 estimate D2E/DX2 ! ! R34 R(18,30) 1.09 estimate D2E/DX2 ! ! R35 R(19,20) 1.4245 estimate D2E/DX2 ! ! R36 R(19,24) 1.54 estimate D2E/DX2 ! ! R37 R(20,21) 1.4245 estimate D2E/DX2 ! ! R38 R(20,23) 1.09 estimate D2E/DX2 ! ! R39 R(21,22) 1.09 estimate D2E/DX2 ! ! R40 R(24,25) 1.54 estimate D2E/DX2 ! ! R41 R(24,29) 1.275 estimate D2E/DX2 ! ! R42 R(25,26) 1.09 estimate D2E/DX2 ! ! R43 R(25,27) 1.09 estimate D2E/DX2 ! ! R44 R(25,28) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,41) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,42) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,43) 109.4712 estimate D2E/DX2 ! ! A4 A(41,1,42) 109.4712 estimate D2E/DX2 ! ! A5 A(41,1,43) 109.4712 estimate D2E/DX2 ! ! A6 A(42,1,43) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,40) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,40) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,39) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,39) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,38) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,38) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A28 A(6,11,12) 120.0 estimate D2E/DX2 ! ! A29 A(11,12,13) 109.4712 estimate D2E/DX2 ! ! A30 A(11,12,36) 109.4712 estimate D2E/DX2 ! ! A31 A(11,12,37) 109.4712 estimate D2E/DX2 ! ! A32 A(13,12,36) 109.4712 estimate D2E/DX2 ! ! A33 A(13,12,37) 109.4712 estimate D2E/DX2 ! ! A34 A(36,12,37) 109.4712 estimate D2E/DX2 ! ! A35 A(12,13,14) 109.4712 estimate D2E/DX2 ! ! A36 A(12,13,34) 109.4712 estimate D2E/DX2 ! ! A37 A(12,13,35) 109.4712 estimate D2E/DX2 ! ! A38 A(14,13,34) 109.4712 estimate D2E/DX2 ! ! A39 A(14,13,35) 109.4712 estimate D2E/DX2 ! ! A40 A(34,13,35) 109.4712 estimate D2E/DX2 ! ! A41 A(13,14,15) 109.4712 estimate D2E/DX2 ! ! A42 A(13,14,32) 109.4712 estimate D2E/DX2 ! ! A43 A(13,14,33) 109.4712 estimate D2E/DX2 ! ! A44 A(15,14,32) 109.4712 estimate D2E/DX2 ! ! A45 A(15,14,33) 109.4712 estimate D2E/DX2 ! ! A46 A(32,14,33) 109.4712 estimate D2E/DX2 ! ! A47 A(14,15,16) 120.0 estimate D2E/DX2 ! ! A48 A(15,16,17) 120.0 estimate D2E/DX2 ! ! A49 A(15,16,21) 120.0 estimate D2E/DX2 ! ! A50 A(17,16,21) 120.0 estimate D2E/DX2 ! ! A51 A(16,17,18) 120.0 estimate D2E/DX2 ! ! A52 A(16,17,31) 120.0 estimate D2E/DX2 ! ! A53 A(18,17,31) 120.0 estimate D2E/DX2 ! ! A54 A(17,18,19) 120.0 estimate D2E/DX2 ! ! A55 A(17,18,30) 120.0 estimate D2E/DX2 ! ! A56 A(19,18,30) 120.0 estimate D2E/DX2 ! ! A57 A(18,19,20) 120.0 estimate D2E/DX2 ! ! A58 A(18,19,24) 120.0 estimate D2E/DX2 ! ! A59 A(20,19,24) 120.0 estimate D2E/DX2 ! ! A60 A(19,20,21) 120.0 estimate D2E/DX2 ! ! A61 A(19,20,23) 120.0 estimate D2E/DX2 ! ! A62 A(21,20,23) 120.0 estimate D2E/DX2 ! ! A63 A(16,21,20) 120.0 estimate D2E/DX2 ! ! A64 A(16,21,22) 120.0 estimate D2E/DX2 ! ! A65 A(20,21,22) 120.0 estimate D2E/DX2 ! ! A66 A(19,24,25) 120.0 estimate D2E/DX2 ! ! A67 A(19,24,29) 120.0 estimate D2E/DX2 ! ! A68 A(25,24,29) 120.0 estimate D2E/DX2 ! ! A69 A(24,25,26) 109.4712 estimate D2E/DX2 ! ! A70 A(24,25,27) 109.4712 estimate D2E/DX2 ! ! A71 A(24,25,28) 109.4712 estimate D2E/DX2 ! ! A72 A(26,25,27) 109.4712 estimate D2E/DX2 ! ! A73 A(26,25,28) 109.4712 estimate D2E/DX2 ! ! A74 A(27,25,28) 109.4712 estimate D2E/DX2 ! ! D1 D(41,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(41,1,2,40) 0.0 estimate D2E/DX2 ! ! D3 D(42,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(42,1,2,40) 120.0 estimate D2E/DX2 ! ! D5 D(43,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(43,1,2,40) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(40,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(40,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,39) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,39) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,38) 180.0 estimate D2E/DX2 ! ! D21 D(39,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(39,4,5,38) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(38,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(38,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,11,12) 180.0 estimate D2E/DX2 ! ! D32 D(7,6,11,12) 0.0 estimate D2E/DX2 ! ! D33 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D34 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D35 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D36 D(10,7,8,9) 0.0 estimate D2E/DX2 ! ! D37 D(6,11,12,13) 180.0 estimate D2E/DX2 ! ! D38 D(6,11,12,36) -60.0 estimate D2E/DX2 ! ! D39 D(6,11,12,37) 60.0 estimate D2E/DX2 ! ! D40 D(11,12,13,14) 180.0 estimate D2E/DX2 ! ! D41 D(11,12,13,34) -60.0 estimate D2E/DX2 ! ! D42 D(11,12,13,35) 60.0 estimate D2E/DX2 ! ! D43 D(36,12,13,14) 60.0 estimate D2E/DX2 ! ! D44 D(36,12,13,34) -180.0 estimate D2E/DX2 ! ! D45 D(36,12,13,35) -60.0 estimate D2E/DX2 ! ! D46 D(37,12,13,14) -60.0 estimate D2E/DX2 ! ! D47 D(37,12,13,34) 60.0 estimate D2E/DX2 ! ! D48 D(37,12,13,35) -180.0 estimate D2E/DX2 ! ! D49 D(12,13,14,15) 180.0 estimate D2E/DX2 ! ! D50 D(12,13,14,32) -60.0 estimate D2E/DX2 ! ! D51 D(12,13,14,33) 60.0 estimate D2E/DX2 ! ! D52 D(34,13,14,15) 60.0 estimate D2E/DX2 ! ! D53 D(34,13,14,32) 180.0 estimate D2E/DX2 ! ! D54 D(34,13,14,33) -60.0 estimate D2E/DX2 ! ! D55 D(35,13,14,15) -60.0 estimate D2E/DX2 ! ! D56 D(35,13,14,32) 60.0 estimate D2E/DX2 ! ! D57 D(35,13,14,33) 180.0 estimate D2E/DX2 ! ! D58 D(13,14,15,16) 180.0 estimate D2E/DX2 ! ! D59 D(32,14,15,16) 60.0 estimate D2E/DX2 ! ! D60 D(33,14,15,16) -60.0 estimate D2E/DX2 ! ! D61 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D62 D(14,15,16,21) 180.0 estimate D2E/DX2 ! ! D63 D(15,16,17,18) -180.0 estimate D2E/DX2 ! ! D64 D(15,16,17,31) 0.0 estimate D2E/DX2 ! ! D65 D(21,16,17,18) 0.0 estimate D2E/DX2 ! ! D66 D(21,16,17,31) 180.0 estimate D2E/DX2 ! ! D67 D(15,16,21,20) 180.0 estimate D2E/DX2 ! ! D68 D(15,16,21,22) 0.0 estimate D2E/DX2 ! ! D69 D(17,16,21,20) 0.0 estimate D2E/DX2 ! ! D70 D(17,16,21,22) 180.0 estimate D2E/DX2 ! ! D71 D(16,17,18,19) 0.0 estimate D2E/DX2 ! ! D72 D(16,17,18,30) 180.0 estimate D2E/DX2 ! ! D73 D(31,17,18,19) -180.0 estimate D2E/DX2 ! ! D74 D(31,17,18,30) 0.0 estimate D2E/DX2 ! ! D75 D(17,18,19,20) 0.0 estimate D2E/DX2 ! ! D76 D(17,18,19,24) -180.0 estimate D2E/DX2 ! ! D77 D(30,18,19,20) 180.0 estimate D2E/DX2 ! ! D78 D(30,18,19,24) 0.0 estimate D2E/DX2 ! ! D79 D(18,19,20,21) 0.0 estimate D2E/DX2 ! ! D80 D(18,19,20,23) -180.0 estimate D2E/DX2 ! ! D81 D(24,19,20,21) 180.0 estimate D2E/DX2 ! ! D82 D(24,19,20,23) 0.0 estimate D2E/DX2 ! ! D83 D(18,19,24,25) 180.0 estimate D2E/DX2 ! ! D84 D(18,19,24,29) 0.0 estimate D2E/DX2 ! ! D85 D(20,19,24,25) 0.0 estimate D2E/DX2 ! ! D86 D(20,19,24,29) 180.0 estimate D2E/DX2 ! ! D87 D(19,20,21,16) 0.0 estimate D2E/DX2 ! ! D88 D(19,20,21,22) 180.0 estimate D2E/DX2 ! ! D89 D(23,20,21,16) 180.0 estimate D2E/DX2 ! ! D90 D(23,20,21,22) 0.0 estimate D2E/DX2 ! ! D91 D(19,24,25,26) -180.0 estimate D2E/DX2 ! ! D92 D(19,24,25,27) -60.0 estimate D2E/DX2 ! ! D93 D(19,24,25,28) 60.0 estimate D2E/DX2 ! ! D94 D(29,24,25,26) 0.0 estimate D2E/DX2 ! ! D95 D(29,24,25,27) 120.0 estimate D2E/DX2 ! ! D96 D(29,24,25,28) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 224 maximum allowed number of steps= 258. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 2.567332 0.000000 1.597750 5 6 0 3.800985 0.000000 2.310000 6 6 0 3.800985 0.000000 3.734500 7 6 0 2.567332 0.000000 4.446750 8 6 0 1.333679 0.000000 3.734500 9 1 0 0.389711 0.000000 4.279500 10 1 0 2.567332 0.000000 5.536750 11 8 0 5.100024 0.000000 4.484500 12 6 0 5.100024 -0.000000 5.984500 13 6 0 6.551950 -0.000000 6.497833 14 6 0 6.551950 -0.000000 8.037833 15 8 0 7.966163 -0.000000 8.537833 16 6 0 8.240257 -0.000000 10.012578 17 6 0 7.157524 -0.000000 10.938261 18 6 0 7.417822 -0.000000 12.338777 19 6 0 8.760853 -0.000000 12.813610 20 6 0 9.843587 -0.000000 11.887928 21 6 0 9.583289 -0.000000 10.487412 22 1 0 10.411775 -0.000000 9.779097 23 1 0 10.871249 -0.000000 12.251261 24 6 0 9.042256 -0.000000 14.327682 25 6 0 10.494182 -0.000000 14.841015 26 1 0 10.494182 -0.000000 15.931015 27 1 0 11.008013 -0.889981 14.477682 28 1 0 11.008013 0.889981 14.477682 29 8 0 8.073155 -0.000000 15.156215 30 1 0 6.589335 -0.000000 13.047092 31 1 0 6.129862 -0.000000 10.574928 32 1 0 6.038119 0.889981 8.401167 33 1 0 6.038119 -0.889981 8.401167 34 1 0 7.065780 -0.889981 6.134500 35 1 0 7.065780 0.889981 6.134500 36 1 0 4.586193 0.889981 6.347833 37 1 0 4.586193 -0.889981 6.347833 38 1 0 4.744953 0.000000 1.765000 39 1 0 2.567332 0.000000 0.507750 40 8 0 -1.104182 -0.000000 2.177500 41 1 0 -1.027662 0.000000 -0.363333 42 1 0 0.513831 0.889981 -0.363333 43 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.023905 2.567982 1.424500 0.000000 5 C 4.447875 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 5.134665 3.878194 2.467306 2.849000 2.467306 8 C 3.965500 2.567982 1.424500 2.467306 2.849000 9 H 4.297208 2.767081 2.184034 3.454536 3.939000 10 H 6.103015 4.750285 3.454536 3.939000 3.454536 11 O 6.791243 5.889000 4.349000 3.840293 2.532973 12 C 7.862855 6.764896 5.261872 5.065383 3.897365 13 C 9.227669 8.216335 6.690911 6.315694 5.010564 14 C 10.369899 9.227669 7.748446 7.573100 6.354202 15 O 11.677087 10.603274 9.098118 8.792732 7.492304 16 C 12.967404 11.818901 10.345556 10.148468 8.890267 17 C 13.071943 11.813444 10.409806 10.407449 9.258144 18 C 14.396857 13.101056 11.730011 11.785453 10.661045 19 C 15.522279 14.277494 12.864243 12.812307 11.615770 20 C 15.434346 14.282010 12.812308 12.602842 11.324740 21 C 14.206520 13.110896 11.615770 11.324740 10.015243 22 H 14.284110 13.277341 11.755817 11.334449 9.974465 23 H 16.379177 15.261558 13.776571 13.507491 12.199069 24 C 16.942398 15.661648 14.277494 14.282010 13.110896 25 C 18.176457 16.942398 15.522279 15.434345 14.206520 26 H 19.076821 17.810929 16.414837 16.379177 15.176658 27 H 18.209110 17.010351 15.570398 15.424973 14.169890 28 H 18.209110 17.010351 15.570398 15.424973 14.169890 29 O 17.172265 15.829628 14.506749 14.633730 13.537971 30 H 14.616632 13.260184 11.954374 12.135235 11.093242 31 H 12.223105 10.918110 9.555752 9.658226 8.586774 32 H 10.384149 9.182949 7.747653 7.689272 6.549744 33 H 10.384149 9.182949 7.747653 7.689272 6.549744 34 H 9.399437 8.475066 6.948083 6.450597 5.106638 35 H 9.399437 8.475066 6.948083 6.450597 5.106638 36 H 7.881638 6.703767 5.260704 5.237476 4.208648 37 H 7.881638 6.703767 5.260704 5.237476 4.208648 38 H 5.062589 4.750285 3.454536 2.184034 1.090000 39 H 2.617060 2.767081 2.184034 1.090000 2.184034 40 O 2.441460 1.275000 2.441460 3.717006 4.906957 41 H 1.090000 2.163046 3.566881 4.095098 5.519289 42 H 1.090000 2.163046 2.934438 2.975699 4.329453 43 H 1.090000 2.163046 2.934438 2.975699 4.329453 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 O 1.500000 2.532973 3.840293 4.714771 2.742582 12 C 2.598076 2.962972 4.387237 5.009398 2.571965 13 C 3.899207 4.481531 5.904774 6.549365 4.098885 14 C 5.107493 5.364052 6.763802 7.217912 4.704529 15 O 6.357729 6.773798 8.189130 8.691146 6.176882 16 C 7.689044 7.947359 9.333546 9.721073 7.226003 17 C 7.947359 7.950445 9.263441 9.494334 7.088454 18 C 9.333546 9.263441 10.538044 10.693282 8.354329 19 C 10.345556 10.409806 11.730011 11.954374 9.555752 20 C 10.148468 10.407449 11.785453 12.135235 9.658226 21 C 8.890267 9.258144 10.661045 11.093242 8.586774 22 H 8.957661 9.485210 10.906374 11.431856 8.918116 23 H 11.069049 11.395851 12.786729 13.168584 10.678936 24 C 11.818901 11.813444 13.101056 13.260184 10.918110 25 C 12.967404 13.071943 14.396857 14.616632 12.223105 26 H 13.912364 13.954329 15.253518 15.422650 13.071943 27 H 12.967238 13.139892 14.484501 14.749350 12.327912 28 H 12.967238 13.139892 14.484501 14.749350 12.327912 29 O 12.194548 12.041874 13.261829 13.316840 11.083690 30 H 9.721073 9.494334 10.693282 10.738063 8.519491 31 H 7.226003 7.088454 8.354329 8.519492 6.170482 32 H 5.251153 5.336275 6.685925 7.048738 4.587298 33 H 5.251153 5.336275 6.685925 7.048738 4.587298 34 H 4.148609 4.886369 6.277663 6.985914 4.624436 35 H 4.148609 4.886369 6.277663 6.985914 4.624436 36 H 2.870214 2.912384 4.266195 4.762407 2.350685 37 H 2.870214 2.912384 4.266195 4.762407 2.350685 38 H 2.184034 3.454536 3.939000 5.029000 4.355242 39 H 3.454536 3.939000 3.454536 4.355242 5.029000 40 O 5.146350 4.316192 2.892649 2.578783 4.976402 41 H 6.333093 6.005072 4.729500 4.854364 6.909050 42 H 5.328198 5.305265 4.272757 4.728993 6.310303 43 H 5.328198 5.305265 4.272757 4.728993 6.310303 11 12 13 14 15 11 O 0.000000 12 C 1.500000 0.000000 13 C 2.482257 1.540000 0.000000 14 C 3.838524 2.514809 1.540000 0.000000 15 O 4.964299 3.838524 2.482257 1.500000 0.000000 16 C 6.357729 5.107493 3.899207 2.598076 1.500000 17 C 6.773798 5.364052 4.481531 2.962971 2.532973 18 C 8.189130 6.763802 5.904774 4.387237 3.840293 19 C 9.098118 7.748446 6.690911 5.261872 4.349000 20 C 8.792732 7.573100 6.315694 5.065383 3.840293 21 C 7.492304 6.354202 5.010564 3.897365 2.532973 22 H 7.499831 6.527915 5.066058 4.234413 2.742582 23 H 9.676240 8.519350 7.194322 6.034013 4.714771 24 C 10.603274 9.227669 8.216335 6.764896 5.889000 25 C 11.677087 10.369899 9.227669 7.862855 6.791243 26 H 12.653840 11.315039 10.223801 8.822897 7.813451 27 H 11.643027 10.384149 9.182949 7.881638 6.732512 28 H 11.643028 10.384149 9.182949 7.881638 6.732512 29 O 11.078132 9.641569 8.790997 7.279109 6.619246 30 H 8.691146 7.217912 6.549365 5.009398 4.714771 31 H 6.176882 4.704529 4.098885 2.571965 2.742582 32 H 4.124605 2.740870 2.163046 1.090000 2.127933 33 H 4.124605 2.740870 2.163046 1.090000 2.127933 34 H 2.716389 2.163046 1.090000 2.163046 2.716389 35 H 2.716389 2.163046 1.090000 2.163046 2.716389 36 H 2.127933 1.090000 2.163046 2.740870 4.124605 37 H 2.127933 1.090000 2.163046 2.740870 4.124605 38 H 2.742582 4.234413 5.066058 6.527915 7.499831 39 H 4.714771 6.034013 7.194322 8.519350 9.676240 40 O 6.619246 7.279109 8.790997 9.641570 11.078132 41 H 7.813451 8.822897 10.223801 11.315039 12.653840 42 H 6.732512 7.881638 9.182949 10.384149 11.643028 43 H 6.732512 7.881638 9.182949 10.384149 11.643028 16 17 18 19 20 16 C 0.000000 17 C 1.424500 0.000000 18 C 2.467306 1.424500 0.000000 19 C 2.849000 2.467306 1.424500 0.000000 20 C 2.467306 2.849000 2.467306 1.424500 0.000000 21 C 1.424500 2.467306 2.849000 2.467306 1.424500 22 H 2.184034 3.454536 3.939000 3.454535 2.184034 23 H 3.454536 3.939000 3.454536 2.184034 1.090000 24 C 4.389000 3.878194 2.567982 1.540000 2.567982 25 C 5.328600 5.134665 3.965500 2.667358 3.023905 26 H 6.333093 6.005072 4.729500 3.566881 4.095098 27 H 5.328198 5.305265 4.272757 2.934438 2.975699 28 H 5.328198 5.305265 4.272757 2.934438 2.975699 29 O 5.146350 4.316192 2.892649 2.441460 3.717005 30 H 3.454535 2.184034 1.090000 2.184034 3.454536 31 H 2.184034 1.090000 2.184034 3.454536 3.939000 32 H 2.870214 2.912384 4.266195 5.260704 5.237476 33 H 2.870214 2.912384 4.266195 5.260704 5.237476 34 H 4.148609 4.886369 6.277663 6.948083 6.450597 35 H 4.148609 4.886369 6.277663 6.948083 6.450597 36 H 5.251153 5.336275 6.685925 7.747653 7.689272 37 H 5.251153 5.336275 6.685925 7.747653 7.689272 38 H 8.957661 9.485210 10.906374 11.755817 11.334449 39 H 11.069049 11.395851 12.786729 13.776571 13.507491 40 O 12.194548 12.041874 13.261829 14.506749 14.633730 41 H 13.912364 13.954329 15.253518 16.414837 16.379177 42 H 12.967238 13.139892 14.484501 15.570398 15.424973 43 H 12.967238 13.139892 14.484501 15.570398 15.424973 21 22 23 24 25 21 C 0.000000 22 H 1.090000 0.000000 23 H 2.184034 2.514500 0.000000 24 C 3.878194 4.750285 2.767081 0.000000 25 C 4.447875 5.062589 2.617060 1.540000 0.000000 26 H 5.519289 6.152470 3.699023 2.163046 1.090000 27 H 4.329453 4.819156 2.401608 2.163046 1.090000 28 H 4.329453 4.819156 2.401608 2.163046 1.090000 29 O 4.906957 5.863663 4.033371 1.275000 2.441460 30 H 3.939000 5.029000 4.355242 2.767081 4.297208 31 H 3.454536 4.355242 5.029000 4.750285 6.103015 32 H 4.208648 4.671149 6.242951 6.703767 7.881638 33 H 4.208648 4.671149 6.242951 6.703767 7.881638 34 H 5.106638 5.027011 7.258679 8.475066 9.399437 35 H 5.106638 5.027011 7.258679 8.475066 9.399437 36 H 6.549744 6.819315 8.668590 9.182949 10.384149 37 H 6.549744 6.819315 8.668590 9.182949 10.384149 38 H 9.974465 9.815224 12.144676 13.277341 14.284110 39 H 12.199069 12.144676 14.382805 15.261558 16.379177 40 O 13.537971 13.798607 15.649013 15.829628 17.172265 41 H 15.176658 15.288218 17.341051 17.810929 19.076821 42 H 14.169890 14.199657 16.346136 17.010351 18.209110 43 H 14.169890 14.199657 16.346136 17.010351 18.209110 26 27 28 29 30 26 H 0.000000 27 H 1.779963 0.000000 28 H 1.779963 1.779963 0.000000 29 O 2.541985 3.140998 3.140998 0.000000 30 H 4.854364 4.728993 4.728993 2.578783 0.000000 31 H 6.909050 6.310303 6.310303 4.976402 2.514500 32 H 8.794725 8.049357 7.850088 7.110845 4.762407 33 H 8.794725 7.850088 8.049357 7.110845 4.762407 34 H 10.417184 9.227669 9.397774 9.121305 6.985914 35 H 10.417184 9.397774 9.227669 9.121305 6.985914 36 H 11.293086 10.512016 10.360223 9.515175 7.048738 37 H 11.293085 10.360223 10.512016 9.515175 7.048738 38 H 15.288218 14.199657 14.199657 13.798607 11.431856 39 H 17.341051 16.346136 16.346136 15.649013 13.168583 40 O 17.991143 17.285596 17.285596 15.895614 13.316840 41 H 19.956420 19.128650 19.128651 17.991143 15.422650 42 H 19.128650 18.263402 18.176457 17.285596 14.749350 43 H 19.128650 18.176457 18.263402 17.285596 14.749349 31 32 33 34 35 31 H 0.000000 32 H 2.350685 0.000000 33 H 2.350685 1.779963 0.000000 34 H 4.624436 3.059760 2.488748 0.000000 35 H 4.624436 2.488748 3.059760 1.779963 0.000000 36 H 4.587298 2.514809 3.080996 3.059760 2.488748 37 H 4.587298 3.080996 2.514809 2.488748 3.059760 38 H 8.918116 6.819315 6.819315 5.027011 5.027011 39 H 10.678936 8.668590 8.668590 7.258679 7.258679 40 O 11.083690 9.515175 9.515175 9.121305 9.121305 41 H 13.071943 11.293086 11.293086 10.417184 10.417184 42 H 12.327912 10.360223 10.512016 9.397774 9.227669 43 H 12.327912 10.512016 10.360223 9.227669 9.397774 36 37 38 39 40 36 H 0.000000 37 H 1.779963 0.000000 38 H 4.671149 4.671149 0.000000 39 H 6.242951 6.242951 2.514500 0.000000 40 O 7.110845 7.110845 5.863663 4.033371 0.000000 41 H 8.794725 8.794725 6.152470 3.699023 2.541985 42 H 7.850088 8.049357 4.819156 2.401608 3.140998 43 H 8.049357 7.850088 4.819156 2.401608 3.140998 41 42 43 41 H 0.000000 42 H 1.779963 0.000000 43 H 1.779963 1.779963 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 9.088229 -0.194131 2 6 0 -0.000000 7.830824 -1.083250 3 6 0 -0.000000 6.432121 -0.438866 4 6 0 -0.000000 6.301421 0.979626 5 6 0 -0.000000 5.007621 1.575682 6 6 0 -0.000000 3.844522 0.753246 7 6 0 0.000000 3.975222 -0.665245 8 6 0 -0.000000 5.269022 -1.261301 9 1 0 -0.000000 5.369031 -2.346703 10 1 0 0.000000 3.085241 -1.294557 11 8 0 -0.000000 2.482150 1.380894 12 6 0 0.000000 1.257405 0.514868 13 6 0 -0.000000 0.000000 1.403988 14 6 0 -0.000000 -1.257405 0.514868 15 8 0 -0.000000 -2.482150 1.380894 16 6 0 -0.000000 -3.844522 0.753246 17 6 0 -0.000000 -3.975222 -0.665245 18 6 0 -0.000000 -5.269022 -1.261301 19 6 0 -0.000000 -6.432121 -0.438866 20 6 0 -0.000000 -6.301421 0.979626 21 6 0 -0.000000 -5.007621 1.575682 22 1 0 0.000000 -4.907612 2.661084 23 1 0 0.000000 -7.191402 1.608938 24 6 0 -0.000000 -7.830824 -1.083250 25 6 0 -0.000000 -9.088229 -0.194131 26 1 0 -0.000000 -9.978210 -0.823443 27 1 0 0.889981 -9.088228 0.435181 28 1 0 -0.889981 -9.088228 0.435181 29 8 0 0.000000 -7.947807 -2.352872 30 1 0 -0.000000 -5.369031 -2.346703 31 1 0 -0.000000 -3.085241 -1.294557 32 1 0 -0.889981 -1.257405 -0.114444 33 1 0 0.889981 -1.257405 -0.114444 34 1 0 0.889981 0.000000 2.033299 35 1 0 -0.889981 -0.000000 2.033299 36 1 0 -0.889981 1.257405 -0.114444 37 1 0 0.889981 1.257405 -0.114444 38 1 0 0.000000 4.907612 2.661084 39 1 0 0.000000 7.191402 1.608938 40 8 0 0.000000 7.947807 -2.352872 41 1 0 0.000000 9.978210 -0.823443 42 1 0 -0.889981 9.088228 0.435181 43 1 0 0.889981 9.088228 0.435181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0123145 0.0484269 0.0462836 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1584.7906234239 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 741 RedAO= T EigKep= 1.10D-06 NBF= 264 108 116 253 NBsUse= 738 1.00D-06 EigRej= 7.17D-07 NBFU= 263 108 116 251 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (B2) (A2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A2) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. SCF Done: E(RB3LYP) = -1037.21405628 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.16878 -19.16878 -19.11667 -19.11667 -10.27971 Alpha occ. eigenvalues -- -10.27971 -10.27182 -10.27181 -10.25332 -10.25332 Alpha occ. eigenvalues -- -10.21162 -10.21162 -10.20767 -10.20767 -10.20670 Alpha occ. eigenvalues -- -10.20670 -10.20663 -10.20663 -10.20507 -10.20507 Alpha occ. eigenvalues -- -10.19851 -10.18545 -10.18545 -1.02989 -1.02819 Alpha occ. eigenvalues -- -1.01665 -1.01665 -0.86852 -0.86727 -0.81511 Alpha occ. eigenvalues -- -0.78094 -0.77547 -0.76734 -0.76415 -0.74177 Alpha occ. eigenvalues -- -0.73738 -0.69794 -0.64311 -0.63115 -0.63080 Alpha occ. eigenvalues -- -0.62332 -0.61380 -0.56527 -0.56502 -0.53762 Alpha occ. eigenvalues -- -0.52905 -0.51935 -0.49300 -0.48802 -0.48098 Alpha occ. eigenvalues -- -0.47745 -0.47408 -0.47112 -0.46789 -0.45150 Alpha occ. eigenvalues -- -0.45139 -0.44625 -0.44502 -0.43038 -0.42949 Alpha occ. eigenvalues -- -0.42285 -0.42254 -0.40756 -0.40754 -0.40560 Alpha occ. eigenvalues -- -0.39447 -0.38803 -0.38558 -0.38072 -0.37824 Alpha occ. eigenvalues -- -0.37612 -0.36144 -0.35980 -0.34534 -0.34309 Alpha occ. eigenvalues -- -0.32763 -0.32502 -0.27676 -0.27671 -0.26098 Alpha occ. eigenvalues -- -0.26098 -0.25300 -0.25159 Alpha virt. eigenvalues -- -0.07548 -0.07542 -0.04296 -0.04289 -0.01493 Alpha virt. eigenvalues -- -0.00450 -0.00224 0.00326 0.00998 0.01071 Alpha virt. eigenvalues -- 0.01486 0.02054 0.02114 0.02240 0.02713 Alpha virt. eigenvalues -- 0.02823 0.03831 0.04167 0.04270 0.04472 Alpha virt. eigenvalues -- 0.04505 0.04960 0.05360 0.05969 0.06001 Alpha virt. eigenvalues -- 0.06407 0.06740 0.07211 0.07729 0.07960 Alpha virt. eigenvalues -- 0.07975 0.08022 0.08693 0.08833 0.08939 Alpha virt. eigenvalues -- 0.09133 0.10036 0.10297 0.10654 0.10675 Alpha virt. eigenvalues -- 0.11196 0.12182 0.12200 0.12413 0.12456 Alpha virt. eigenvalues -- 0.12574 0.12878 0.12954 0.13042 0.13589 Alpha virt. eigenvalues -- 0.13892 0.14376 0.14526 0.14662 0.15043 Alpha virt. eigenvalues -- 0.15303 0.15365 0.15598 0.15913 0.16236 Alpha virt. eigenvalues -- 0.16699 0.16927 0.17130 0.17614 0.18389 Alpha virt. eigenvalues -- 0.18544 0.18561 0.18915 0.19012 0.19190 Alpha virt. eigenvalues -- 0.19215 0.19504 0.19740 0.19753 0.20363 Alpha virt. eigenvalues -- 0.20404 0.20511 0.20622 0.20979 0.21216 Alpha virt. eigenvalues -- 0.21385 0.21396 0.21938 0.22165 0.22275 Alpha virt. eigenvalues -- 0.22580 0.22632 0.22953 0.23246 0.23663 Alpha virt. eigenvalues -- 0.23753 0.24284 0.24468 0.24889 0.25669 Alpha virt. eigenvalues -- 0.26103 0.26340 0.26861 0.27099 0.27295 Alpha virt. eigenvalues -- 0.27843 0.27999 0.28049 0.28918 0.29125 Alpha virt. eigenvalues -- 0.29196 0.30064 0.30269 0.30414 0.30695 Alpha virt. eigenvalues -- 0.30918 0.31104 0.31285 0.31385 0.31697 Alpha virt. eigenvalues -- 0.32226 0.32557 0.33006 0.33193 0.33809 Alpha virt. eigenvalues -- 0.33882 0.35381 0.35611 0.37134 0.37579 Alpha virt. eigenvalues -- 0.37912 0.38522 0.38843 0.39094 0.39208 Alpha virt. eigenvalues -- 0.40236 0.40924 0.40994 0.41053 0.41745 Alpha virt. eigenvalues -- 0.42720 0.43191 0.43808 0.43899 0.44638 Alpha virt. eigenvalues -- 0.45492 0.45994 0.46292 0.47294 0.47628 Alpha virt. eigenvalues -- 0.47802 0.48125 0.48724 0.49677 0.49803 Alpha virt. eigenvalues -- 0.50168 0.50824 0.51381 0.52133 0.52149 Alpha virt. eigenvalues -- 0.52585 0.52675 0.53813 0.54148 0.54250 Alpha virt. eigenvalues -- 0.54419 0.54678 0.55090 0.55311 0.55837 Alpha virt. eigenvalues -- 0.56388 0.57428 0.57678 0.58030 0.58507 Alpha virt. eigenvalues -- 0.58653 0.58853 0.59095 0.59198 0.59207 Alpha virt. eigenvalues -- 0.59483 0.59634 0.60819 0.61130 0.61545 Alpha virt. eigenvalues -- 0.62180 0.62904 0.63080 0.63189 0.63965 Alpha virt. eigenvalues -- 0.64277 0.65015 0.65543 0.65624 0.65987 Alpha virt. eigenvalues -- 0.66004 0.66779 0.66824 0.67201 0.67403 Alpha virt. eigenvalues -- 0.67773 0.68034 0.68174 0.68720 0.68823 Alpha virt. eigenvalues -- 0.69942 0.70206 0.70393 0.71399 0.71683 Alpha virt. eigenvalues -- 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0.001556 0.000973 -0.032047 15 O -0.027839 0.017369 -0.494857 0.002333 -0.000285 -0.001381 16 C -1.142125 0.361273 -0.884760 -0.033592 0.019223 -0.210208 17 C -0.462350 -1.073426 -1.605060 0.037366 0.000344 0.081714 18 C 0.583614 -0.262953 -1.198497 -0.001934 0.009278 -0.501173 19 C 7.425345 -0.390606 0.351459 0.016899 -0.096412 -0.901404 20 C -0.390606 8.286330 -0.898903 -0.079648 0.401592 0.409182 21 C 0.351459 -0.898903 10.151584 0.400271 -0.010889 0.466455 22 H 0.016899 -0.079648 0.400271 0.556223 -0.004897 0.001364 23 H -0.096412 0.401592 -0.010889 -0.004897 0.567812 0.023097 24 C -0.901404 0.409182 0.466455 0.001364 0.023097 6.478386 25 C 0.038533 0.082993 -0.086358 0.001265 -0.019658 -0.230047 26 H -0.015632 -0.008138 0.000662 -0.000001 0.000082 -0.026176 27 H -0.005558 -0.007459 0.010034 -0.000004 -0.000423 -0.025346 28 H -0.005558 -0.007459 0.010034 -0.000004 -0.000423 -0.025346 29 O -0.106816 -0.108375 -0.018594 0.000010 0.000266 0.279960 30 H -0.042425 0.010007 -0.008374 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0.000000 0.000000 -0.000000 -0.000000 4 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 5 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 6 C -0.000002 0.000000 0.000000 0.000000 -0.000000 -0.000002 7 C 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.000000 8 C 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 11 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 12 C -0.000092 0.000000 0.000001 0.000001 -0.000007 -0.000165 13 C 0.000160 -0.000000 0.000000 0.000000 0.000001 -0.000290 14 C 0.000458 -0.000003 0.000070 0.000070 0.000591 -0.000875 15 O -0.000017 0.000000 0.000001 0.000001 -0.000009 -0.000251 16 C 0.031676 -0.000830 0.001200 0.001200 0.020776 0.014836 17 C -0.028302 0.000758 0.001649 0.001649 0.054716 -0.021499 18 C -0.073812 0.002476 0.005198 0.005198 0.131097 0.387669 19 C 0.038533 -0.015632 -0.005558 -0.005558 -0.106816 -0.042425 20 C 0.082993 -0.008138 -0.007459 -0.007459 -0.108375 0.010007 21 C -0.086358 0.000662 0.010034 0.010034 -0.018594 -0.008374 22 H 0.001265 -0.000001 -0.000004 -0.000004 0.000010 0.000079 23 H -0.019658 0.000082 -0.000423 -0.000423 0.000266 -0.000339 24 C -0.230047 -0.026176 -0.025346 -0.025346 0.279960 -0.007636 25 C 5.586382 0.428172 0.383987 0.383987 -0.041292 0.006248 26 H 0.428172 0.504141 -0.021662 -0.021662 0.002842 -0.000024 27 H 0.383987 -0.021662 0.548675 -0.033054 0.002351 0.000003 28 H 0.383987 -0.021662 -0.033054 0.548675 0.002351 0.000003 29 O -0.041292 0.002842 0.002351 0.002351 8.245990 0.007327 30 H 0.006248 -0.000024 0.000003 0.000003 0.007327 0.522282 31 H 0.000033 -0.000000 -0.000000 -0.000000 0.000161 -0.004207 32 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000033 33 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000033 34 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 35 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 36 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 37 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 38 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 40 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 41 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 2 C 0.000000 -0.000002 -0.000002 0.000008 0.000008 0.000146 3 C -0.000001 -0.000046 -0.000046 0.000052 0.000052 0.002956 4 C -0.000001 -0.000010 -0.000010 -0.000563 -0.000563 -0.001287 5 C 0.000011 -0.001152 -0.001152 -0.007938 -0.007938 -0.025509 6 C 0.000075 -0.006412 -0.006412 -0.003109 -0.003109 -0.053860 7 C -0.000195 0.002677 0.002677 0.010085 0.010085 0.082110 8 C -0.000018 0.000412 0.000412 0.000457 0.000457 0.016092 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000033 10 H 0.000000 -0.000005 -0.000005 0.000016 0.000016 -0.000795 11 O 0.000001 -0.000384 -0.000384 0.004622 0.004622 -0.028408 12 C -0.002758 -0.034340 -0.034340 -0.050819 -0.050819 0.469957 13 C -0.002929 -0.086057 -0.086057 0.452877 0.452877 -0.086057 14 C 0.016875 0.469957 0.469957 -0.050819 -0.050819 -0.034340 15 O -0.012341 -0.028408 -0.028408 0.004622 0.004622 -0.000384 16 C -0.131445 -0.053860 -0.053860 -0.003109 -0.003109 -0.006412 17 C 0.458169 0.082110 0.082110 0.010085 0.010085 0.002677 18 C -0.002861 0.016092 0.016092 0.000457 0.000457 0.000412 19 C 0.021741 0.002956 0.002956 0.000052 0.000052 -0.000046 20 C -0.010562 -0.001287 -0.001287 -0.000563 -0.000563 -0.000010 21 C -0.007212 -0.025509 -0.025509 -0.007938 -0.007938 -0.001152 22 H -0.000254 0.000073 0.000073 0.000021 0.000021 0.000000 23 H 0.000092 -0.000001 -0.000001 0.000000 0.000000 -0.000000 24 C 0.002850 0.000146 0.000146 0.000008 0.000008 -0.000002 25 C 0.000033 0.000000 0.000000 -0.000000 -0.000000 -0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 29 O 0.000161 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 30 H -0.004207 0.000033 0.000033 0.000000 0.000000 0.000000 31 H 0.574787 -0.000795 -0.000795 0.000016 0.000016 -0.000005 32 H -0.000795 0.593261 -0.061896 0.007340 -0.008118 0.004258 33 H -0.000795 -0.061896 0.593261 -0.008118 0.007340 0.000030 34 H 0.000016 0.007340 -0.008118 0.543795 -0.035587 0.007340 35 H 0.000016 -0.008118 0.007340 -0.035587 0.543795 -0.008118 36 H -0.000005 0.004258 0.000030 0.007340 -0.008118 0.593261 37 H -0.000005 0.000030 0.004258 -0.008118 0.007340 -0.061896 38 H 0.000000 0.000000 0.000000 0.000021 0.000021 0.000073 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 40 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C 0.000000 0.001265 -0.019658 -0.041292 0.428172 0.383987 2 C 0.000146 0.001364 0.023097 0.279960 -0.026176 -0.025346 3 C 0.002956 0.016899 -0.096412 -0.106816 -0.015632 -0.005558 4 C -0.001287 -0.079648 0.401592 -0.108375 -0.008138 -0.007459 5 C -0.025509 0.400271 -0.010889 -0.018594 0.000662 0.010034 6 C -0.053860 -0.033592 0.019223 0.020776 -0.000830 0.001200 7 C 0.082110 0.037366 0.000344 0.054716 0.000758 0.001649 8 C 0.016092 -0.001934 0.009278 0.131097 0.002476 0.005198 9 H 0.000033 0.000079 -0.000339 0.007327 -0.000024 0.000003 10 H -0.000795 -0.000254 0.000092 0.000161 -0.000000 -0.000000 11 O -0.028408 0.002333 -0.000285 -0.000009 0.000000 0.000001 12 C 0.469957 0.001556 0.000973 0.000591 -0.000003 0.000070 13 C -0.086057 -0.004176 -0.000065 0.000001 -0.000000 0.000000 14 C -0.034340 -0.000473 0.000029 -0.000007 0.000000 0.000001 15 O -0.000384 0.000000 0.000000 0.000000 -0.000000 -0.000000 16 C -0.006412 -0.000012 0.000000 -0.000000 0.000000 0.000000 17 C 0.002677 0.000000 0.000000 0.000000 -0.000000 -0.000000 18 C 0.000412 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 C -0.000046 -0.000000 0.000000 -0.000000 0.000000 0.000000 20 C -0.000010 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 C -0.001152 -0.000001 -0.000000 -0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C -0.000002 -0.000000 0.000000 -0.000000 0.000000 0.000000 25 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 27 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 O -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 31 H -0.000005 0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000030 0.000000 -0.000000 -0.000000 0.000000 -0.000000 33 H 0.004258 0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 H -0.008118 0.000021 0.000000 -0.000000 0.000000 0.000000 35 H 0.007340 0.000021 0.000000 -0.000000 0.000000 -0.000000 36 H -0.061896 0.000073 -0.000001 -0.000000 0.000000 0.000000 37 H 0.593261 0.000073 -0.000001 -0.000000 0.000000 0.000000 38 H 0.000073 0.556223 -0.004897 0.000010 -0.000001 -0.000004 39 H -0.000001 -0.004897 0.567812 0.000266 0.000082 -0.000423 40 O -0.000000 0.000010 0.000266 8.245990 0.002842 0.002351 41 H 0.000000 -0.000001 0.000082 0.002842 0.504141 -0.021662 42 H 0.000000 -0.000004 -0.000423 0.002351 -0.021662 0.548675 43 H 0.000000 -0.000004 -0.000423 0.002351 -0.021662 -0.033054 43 1 C 0.383987 2 C -0.025346 3 C -0.005558 4 C -0.007459 5 C 0.010034 6 C 0.001200 7 C 0.001649 8 C 0.005198 9 H 0.000003 10 H -0.000000 11 O 0.000001 12 C 0.000070 13 C 0.000000 14 C 0.000001 15 O -0.000000 16 C 0.000000 17 C -0.000000 18 C -0.000000 19 C 0.000000 20 C -0.000000 21 C 0.000000 22 H -0.000000 23 H 0.000000 24 C 0.000000 25 C -0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 O 0.000000 30 H 0.000000 31 H 0.000000 32 H -0.000000 33 H -0.000000 34 H -0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H -0.000004 39 H -0.000423 40 O 0.002351 41 H -0.021662 42 H -0.033054 43 H 0.548675 Mulliken charges: 1 1 C -0.464313 2 C 0.223573 3 C 1.017563 4 C -0.770693 5 C -0.329206 6 C 0.359961 7 C -0.075421 8 C -0.117546 9 H 0.137566 10 H 0.101559 11 O -0.445766 12 C 0.043333 13 C -0.507345 14 C 0.043333 15 O -0.445766 16 C 0.359961 17 C -0.075421 18 C -0.117546 19 C 1.017563 20 C -0.770693 21 C -0.329206 22 H 0.107444 23 H 0.110605 24 C 0.223573 25 C -0.464313 26 H 0.154996 27 H 0.140339 28 H 0.140339 29 O -0.473344 30 H 0.137566 31 H 0.101559 32 H 0.128940 33 H 0.128940 34 H 0.134806 35 H 0.134806 36 H 0.128940 37 H 0.128940 38 H 0.107444 39 H 0.110605 40 O -0.473344 41 H 0.154996 42 H 0.140339 43 H 0.140339 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028640 2 C 0.223573 3 C 1.017563 4 C -0.660087 5 C -0.221763 6 C 0.359961 7 C 0.026138 8 C 0.020020 11 O -0.445766 12 C 0.301212 13 C -0.237733 14 C 0.301212 15 O -0.445766 16 C 0.359961 17 C 0.026138 18 C 0.020020 19 C 1.017563 20 C -0.660087 21 C -0.221763 24 C 0.223573 25 C -0.028640 29 O -0.473344 40 O -0.473344 Electronic spatial extent (au): = 21286.5594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.4790 Tot= 4.4790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -140.2713 YY= -150.3026 ZZ= -150.9863 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.9155 YY= -3.1159 ZZ= -3.7995 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 45.9180 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9268 XZZ= 0.0000 YZZ= 0.0000 YYZ= 446.2698 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -189.1552 YYYY= -26918.6180 ZZZZ= -1463.4237 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -4725.1230 XXZZ= -272.0189 YYZZ= -5876.1710 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.584790623424D+03 E-N=-5.585362320235D+03 KE= 1.030683131610D+03 Symmetry A1 KE= 5.123235846341D+02 Symmetry A2 KE= 1.896216592473D+01 Symmetry B1 KE= 2.078160670024D+01 Symmetry B2 KE= 4.786157743511D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001652881 -0.000000000 0.018211202 2 6 -0.046034857 -0.000000001 0.040146279 3 6 -0.007312740 0.000000000 -0.008140847 4 6 0.006780864 -0.000000000 0.030934944 5 6 -0.008744094 -0.000000000 0.008710348 6 6 0.016905594 -0.000000000 0.031183836 7 6 -0.004230803 0.000000000 -0.021640992 8 6 0.025657996 0.000000000 -0.006426226 9 1 0.004097505 0.000000000 -0.004709378 10 1 -0.001480247 0.000000000 -0.006781530 11 8 -0.040144799 0.000000000 -0.012898484 12 6 0.000738555 0.000000000 -0.023802242 13 6 -0.001986939 -0.000000000 0.001404978 14 6 0.022687155 -0.000000000 0.007237764 15 8 -0.001220792 -0.000000001 0.042148374 16 6 -0.023765204 0.000000000 -0.026333359 17 6 0.018993056 -0.000000000 0.011202503 18 6 0.014611369 0.000000000 -0.022048515 19 6 0.005237684 -0.000000000 0.009608133 20 6 -0.026905457 0.000000000 -0.016704708 21 6 -0.011126893 -0.000000000 0.005340562 22 1 -0.004995080 -0.000000000 0.002212509 23 1 -0.005423618 0.000000000 -0.004702684 24 6 -0.053195227 -0.000000001 0.030019987 25 6 -0.017720647 0.000000000 -0.004512050 26 1 -0.002057084 0.000000000 -0.002002658 27 1 0.002828584 0.000054192 -0.000809602 28 1 0.002828584 -0.000054192 -0.000809602 29 8 0.056842221 0.000000001 -0.049661559 30 1 0.005805879 0.000000000 -0.002293372 31 1 0.005900272 -0.000000000 0.003656100 32 1 0.000701517 0.001457865 0.003574911 33 1 0.000701517 -0.001457865 0.003574910 34 1 0.001846929 0.000877742 -0.001305976 35 1 0.001846929 -0.000877742 -0.001305976 36 1 -0.003136619 0.001457865 -0.001853034 37 1 -0.003136619 -0.001457865 -0.001853034 38 1 -0.003751000 -0.000000000 0.003971903 39 1 0.002625861 -0.000000000 0.006680997 40 8 0.065768774 0.000000001 -0.037037507 41 1 0.001202430 -0.000000000 0.002606990 42 1 0.001706162 -0.000054192 -0.002396947 43 1 0.001706162 0.000054192 -0.002396947 ------------------------------------------------------------------- Cartesian Forces: Max 0.065768774 RMS 0.015779753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075476183 RMS 0.013989980 Search for a local minimum. Step number 1 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01291 0.01291 0.01517 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03840 0.04896 0.05007 0.05007 0.05774 Eigenvalues --- 0.05774 0.07243 0.07243 0.07243 0.07243 Eigenvalues --- 0.07655 0.10955 0.10955 0.11701 0.13589 Eigenvalues --- 0.13589 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21948 0.22000 0.22000 0.22065 0.22065 Eigenvalues --- 0.22978 0.22978 0.24000 0.24000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.32377 0.32377 0.32377 0.32377 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38396 0.38761 0.38761 0.41790 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.41790 0.74643 0.74643 RFO step: Lambda=-8.62692363D-02 EMin= 2.36824153D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.13037038 RMS(Int)= 0.00033825 Iteration 2 RMS(Cart)= 0.00084872 RMS(Int)= 0.00004746 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004746 ClnCor: largest displacement from symmetrization is 1.20D-07 for atom 41. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01602 0.00000 -0.02952 -0.02952 2.88066 R2 2.05980 -0.00200 0.00000 -0.00316 -0.00316 2.05665 R3 2.05980 0.00156 0.00000 0.00246 0.00246 2.06226 R4 2.05980 0.00156 0.00000 0.00246 0.00246 2.06226 R5 2.91018 -0.02922 0.00000 -0.05384 -0.05384 2.85634 R6 2.40940 -0.07548 0.00000 -0.06203 -0.06203 2.34737 R7 2.69191 -0.02155 0.00000 -0.02912 -0.02914 2.66278 R8 2.69191 -0.02659 0.00000 -0.03593 -0.03594 2.65597 R9 2.69191 -0.03290 0.00000 -0.04470 -0.04470 2.64721 R10 2.05980 -0.00668 0.00000 -0.01053 -0.01053 2.04928 R11 2.69191 -0.03470 0.00000 -0.04727 -0.04725 2.64466 R12 2.05980 -0.00523 0.00000 -0.00825 -0.00825 2.05155 R13 2.69191 -0.02688 0.00000 -0.03662 -0.03660 2.65531 R14 2.83459 -0.07257 0.00000 -0.12112 -0.12112 2.71347 R15 2.69191 -0.03307 0.00000 -0.04485 -0.04485 2.64706 R16 2.05980 -0.00678 0.00000 -0.01068 -0.01068 2.04912 R17 2.05980 -0.00590 0.00000 -0.00930 -0.00930 2.05050 R18 2.83459 -0.04002 0.00000 -0.06679 -0.06679 2.76780 R19 2.91018 -0.01130 0.00000 -0.02082 -0.02082 2.88936 R20 2.05980 0.00205 0.00000 0.00323 0.00323 2.06303 R21 2.05980 0.00205 0.00000 0.00323 0.00323 2.06303 R22 2.91018 -0.01130 0.00000 -0.02082 -0.02082 2.88936 R23 2.05980 0.00059 0.00000 0.00093 0.00093 2.06073 R24 2.05980 0.00059 0.00000 0.00093 0.00093 2.06073 R25 2.83459 -0.04002 0.00000 -0.06679 -0.06679 2.76780 R26 2.05980 0.00205 0.00000 0.00323 0.00323 2.06303 R27 2.05980 0.00205 0.00000 0.00323 0.00323 2.06303 R28 2.83459 -0.07257 0.00000 -0.12112 -0.12112 2.71347 R29 2.69191 -0.02688 0.00000 -0.03662 -0.03660 2.65531 R30 2.69191 -0.03470 0.00000 -0.04727 -0.04725 2.64466 R31 2.69191 -0.03307 0.00000 -0.04485 -0.04485 2.64706 R32 2.05980 -0.00678 0.00000 -0.01068 -0.01068 2.04912 R33 2.69191 -0.02659 0.00000 -0.03593 -0.03594 2.65597 R34 2.05980 -0.00590 0.00000 -0.00930 -0.00930 2.05050 R35 2.69191 -0.02155 0.00000 -0.02912 -0.02914 2.66278 R36 2.91018 -0.02922 0.00000 -0.05384 -0.05384 2.85634 R37 2.69191 -0.03290 0.00000 -0.04470 -0.04470 2.64721 R38 2.05980 -0.00668 0.00000 -0.01053 -0.01053 2.04928 R39 2.05980 -0.00523 0.00000 -0.00825 -0.00825 2.05155 R40 2.91018 -0.01602 0.00000 -0.02952 -0.02952 2.88066 R41 2.40940 -0.07548 0.00000 -0.06203 -0.06203 2.34737 R42 2.05980 -0.00200 0.00000 -0.00316 -0.00316 2.05665 R43 2.05980 0.00156 0.00000 0.00246 0.00246 2.06226 R44 2.05980 0.00156 0.00000 0.00246 0.00246 2.06226 A1 1.91063 -0.00375 0.00000 -0.01037 -0.01035 1.90029 A2 1.91063 0.00287 0.00000 0.00794 0.00793 1.91857 A3 1.91063 0.00287 0.00000 0.00794 0.00793 1.91857 A4 1.91063 0.00049 0.00000 0.00141 0.00143 1.91206 A5 1.91063 0.00049 0.00000 0.00141 0.00143 1.91206 A6 1.91063 -0.00296 0.00000 -0.00833 -0.00835 1.90228 A7 2.09440 -0.00073 0.00000 -0.00149 -0.00149 2.09291 A8 2.09440 0.00134 0.00000 0.00273 0.00273 2.09712 A9 2.09440 -0.00061 0.00000 -0.00124 -0.00124 2.09316 A10 2.09440 0.00922 0.00000 0.01848 0.01850 2.11289 A11 2.09440 -0.00585 0.00000 -0.01220 -0.01218 2.08221 A12 2.09440 -0.00337 0.00000 -0.00628 -0.00631 2.08808 A13 2.09440 0.00340 0.00000 0.00790 0.00788 2.10227 A14 2.09440 0.00100 0.00000 0.00357 0.00358 2.09797 A15 2.09440 -0.00441 0.00000 -0.01146 -0.01145 2.08294 A16 2.09440 -0.00526 0.00000 -0.01195 -0.01194 2.08245 A17 2.09440 0.00424 0.00000 0.01045 0.01045 2.10484 A18 2.09440 0.00102 0.00000 0.00150 0.00149 2.09589 A19 2.09440 0.00761 0.00000 0.01515 0.01519 2.10958 A20 2.09440 -0.02054 0.00000 -0.04163 -0.04165 2.05275 A21 2.09440 0.01293 0.00000 0.02648 0.02646 2.12086 A22 2.09440 -0.00351 0.00000 -0.00786 -0.00784 2.08656 A23 2.09440 0.00328 0.00000 0.00816 0.00815 2.10255 A24 2.09440 0.00023 0.00000 -0.00031 -0.00032 2.09408 A25 2.09440 0.00114 0.00000 0.00304 0.00302 2.09742 A26 2.09440 -0.00266 0.00000 -0.00733 -0.00732 2.08707 A27 2.09440 0.00152 0.00000 0.00429 0.00430 2.09869 A28 2.09440 -0.02097 0.00000 -0.04268 -0.04268 2.05172 A29 1.91063 -0.01404 0.00000 -0.03252 -0.03244 1.87819 A30 1.91063 0.00222 0.00000 0.00070 0.00082 1.91145 A31 1.91063 0.00222 0.00000 0.00070 0.00082 1.91145 A32 1.91063 0.00604 0.00000 0.01659 0.01645 1.92708 A33 1.91063 0.00604 0.00000 0.01659 0.01645 1.92708 A34 1.91063 -0.00249 0.00000 -0.00206 -0.00231 1.90833 A35 1.91063 -0.00256 0.00000 -0.00492 -0.00491 1.90572 A36 1.91063 0.00106 0.00000 0.00282 0.00282 1.91346 A37 1.91063 0.00106 0.00000 0.00282 0.00282 1.91346 A38 1.91063 0.00106 0.00000 0.00282 0.00282 1.91346 A39 1.91063 0.00106 0.00000 0.00282 0.00282 1.91346 A40 1.91063 -0.00168 0.00000 -0.00636 -0.00636 1.90427 A41 1.91063 -0.01404 0.00000 -0.03252 -0.03244 1.87819 A42 1.91063 0.00604 0.00000 0.01659 0.01645 1.92708 A43 1.91063 0.00604 0.00000 0.01659 0.01645 1.92708 A44 1.91063 0.00222 0.00000 0.00070 0.00082 1.91145 A45 1.91063 0.00222 0.00000 0.00070 0.00082 1.91145 A46 1.91063 -0.00249 0.00000 -0.00206 -0.00231 1.90833 A47 2.09440 -0.02097 0.00000 -0.04268 -0.04268 2.05172 A48 2.09440 0.01293 0.00000 0.02648 0.02646 2.12086 A49 2.09440 -0.02054 0.00000 -0.04163 -0.04165 2.05275 A50 2.09440 0.00761 0.00000 0.01515 0.01519 2.10958 A51 2.09440 -0.00351 0.00000 -0.00786 -0.00784 2.08656 A52 2.09440 0.00328 0.00000 0.00816 0.00815 2.10255 A53 2.09440 0.00023 0.00000 -0.00031 -0.00032 2.09408 A54 2.09440 0.00114 0.00000 0.00304 0.00302 2.09742 A55 2.09440 0.00152 0.00000 0.00429 0.00430 2.09869 A56 2.09440 -0.00266 0.00000 -0.00733 -0.00732 2.08707 A57 2.09440 -0.00337 0.00000 -0.00628 -0.00631 2.08808 A58 2.09440 -0.00585 0.00000 -0.01220 -0.01218 2.08221 A59 2.09440 0.00922 0.00000 0.01848 0.01850 2.11289 A60 2.09440 0.00340 0.00000 0.00790 0.00788 2.10227 A61 2.09440 0.00100 0.00000 0.00357 0.00358 2.09797 A62 2.09440 -0.00441 0.00000 -0.01146 -0.01145 2.08294 A63 2.09440 -0.00526 0.00000 -0.01195 -0.01194 2.08245 A64 2.09440 0.00102 0.00000 0.00150 0.00149 2.09589 A65 2.09440 0.00424 0.00000 0.01045 0.01045 2.10484 A66 2.09440 -0.00073 0.00000 -0.00149 -0.00149 2.09291 A67 2.09440 -0.00061 0.00000 -0.00124 -0.00124 2.09316 A68 2.09440 0.00134 0.00000 0.00273 0.00273 2.09712 A69 1.91063 -0.00375 0.00000 -0.01037 -0.01035 1.90029 A70 1.91063 0.00287 0.00000 0.00794 0.00793 1.91857 A71 1.91063 0.00287 0.00000 0.00794 0.00793 1.91857 A72 1.91063 0.00049 0.00000 0.00141 0.00143 1.91206 A73 1.91063 0.00049 0.00000 0.00141 0.00143 1.91206 A74 1.91063 -0.00296 0.00000 -0.00833 -0.00835 1.90228 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04720 0.00006 0.00000 0.00024 0.00022 -1.04698 D4 2.09440 0.00006 0.00000 0.00024 0.00022 2.09461 D5 1.04720 -0.00006 0.00000 -0.00024 -0.00022 1.04698 D6 -2.09440 -0.00006 0.00000 -0.00024 -0.00022 -2.09461 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D31 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D32 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D33 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D36 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D38 -1.04720 0.00016 0.00000 0.00083 0.00091 -1.04629 D39 1.04720 -0.00016 0.00000 -0.00083 -0.00091 1.04629 D40 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D41 -1.04720 0.00038 0.00000 0.00217 0.00217 -1.04503 D42 1.04720 -0.00038 0.00000 -0.00217 -0.00217 1.04503 D43 1.04720 0.00217 0.00000 0.00890 0.00901 1.05621 D44 -3.14159 0.00256 0.00000 0.01107 0.01118 -3.13041 D45 -1.04720 0.00179 0.00000 0.00674 0.00685 -1.04035 D46 -1.04720 -0.00217 0.00000 -0.00890 -0.00901 -1.05621 D47 1.04720 -0.00179 0.00000 -0.00674 -0.00685 1.04035 D48 3.14159 -0.00256 0.00000 -0.01107 -0.01118 3.13041 D49 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D50 -1.04720 -0.00217 0.00000 -0.00890 -0.00901 -1.05621 D51 1.04720 0.00217 0.00000 0.00890 0.00901 1.05621 D52 1.04720 -0.00038 0.00000 -0.00217 -0.00217 1.04503 D53 3.14159 -0.00256 0.00000 -0.01107 -0.01118 3.13041 D54 -1.04720 0.00179 0.00000 0.00674 0.00685 -1.04035 D55 -1.04720 0.00038 0.00000 0.00217 0.00217 -1.04503 D56 1.04720 -0.00179 0.00000 -0.00674 -0.00685 1.04035 D57 -3.14159 0.00256 0.00000 0.01107 0.01118 -3.13041 D58 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D59 1.04720 -0.00016 0.00000 -0.00083 -0.00091 1.04629 D60 -1.04720 0.00016 0.00000 0.00083 0.00091 -1.04629 D61 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D62 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D67 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D68 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D69 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D72 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D73 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D74 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D75 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D76 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D78 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D79 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D80 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D81 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D84 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D85 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D89 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D90 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D91 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D92 -1.04720 0.00006 0.00000 0.00024 0.00022 -1.04698 D93 1.04720 -0.00006 0.00000 -0.00024 -0.00022 1.04698 D94 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D95 2.09440 0.00006 0.00000 0.00024 0.00022 2.09461 D96 -2.09440 -0.00006 0.00000 -0.00024 -0.00022 -2.09461 Item Value Threshold Converged? Maximum Force 0.075476 0.000450 NO RMS Force 0.013990 0.000300 NO Maximum Displacement 0.362397 0.001800 NO RMS Displacement 0.130403 0.001200 NO Predicted change in Energy=-4.276487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.155697 0.000000 0.129922 2 6 0 0.143682 0.000000 1.654251 3 6 0 1.447829 0.000000 2.418362 4 6 0 2.685286 0.000000 1.744411 5 6 0 3.886360 0.000000 2.465372 6 6 0 3.845842 -0.000000 3.864280 7 6 0 2.619404 -0.000000 4.550025 8 6 0 1.421718 -0.000000 3.823600 9 1 0 0.468277 -0.000000 4.341621 10 1 0 2.595635 -0.000000 5.634111 11 8 0 5.098385 -0.000000 4.566392 12 6 0 5.054471 -0.000000 6.030390 13 6 0 6.497256 -0.000000 6.536507 14 6 0 6.493500 -0.000000 8.065484 15 8 0 7.888408 -0.000000 8.512081 16 6 0 8.132852 -0.000000 9.927027 17 6 0 7.077512 -0.000000 10.854742 18 6 0 7.363164 -0.000000 12.226073 19 6 0 8.696738 -0.000000 12.669868 20 6 0 9.744631 -0.000000 11.727832 21 6 0 9.465260 -0.000000 10.355129 22 1 0 10.270747 -0.000000 9.627258 23 1 0 10.776917 -0.000000 12.060060 24 6 0 8.982433 -0.000000 14.154133 25 6 0 10.423590 -0.000000 14.650916 26 1 0 10.420907 -0.000000 15.739243 27 1 0 10.942445 -0.888403 14.286958 28 1 0 10.942445 0.888403 14.286958 29 8 0 8.042455 -0.000000 14.966191 30 1 0 6.556955 -0.000000 12.952312 31 1 0 6.047503 -0.000000 10.515790 32 1 0 5.988999 0.890650 8.445027 33 1 0 5.988999 -0.890650 8.445027 34 1 0 7.013627 -0.888376 6.171378 35 1 0 7.013627 0.888376 6.171378 36 1 0 4.528467 0.890650 6.379523 37 1 0 4.528467 -0.890650 6.379523 38 1 0 4.841099 0.000000 1.948576 39 1 0 2.716154 0.000000 0.660420 40 8 0 -0.935260 -0.000000 2.269785 41 1 0 -0.871282 0.000000 -0.230325 42 1 0 0.671791 0.888403 -0.237940 43 1 0 0.671791 -0.888403 -0.237940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524377 0.000000 3 C 2.628035 1.511511 0.000000 4 C 3.000900 2.543203 1.409081 0.000000 5 C 4.401384 3.829563 2.438984 1.400844 0.000000 6 C 5.250010 4.311637 2.800204 2.416761 1.399494 7 C 5.060353 3.809817 2.432401 2.806387 2.439458 8 C 3.904621 2.517826 1.405480 2.433029 2.814115 9 H 4.223283 2.706902 2.158343 3.414766 3.899179 10 H 6.020747 4.674543 3.414454 3.890733 3.421531 11 O 6.641720 5.747143 4.235634 3.713034 2.425550 12 C 7.668998 6.577723 5.104372 4.897209 3.751511 13 C 9.014417 8.012760 6.515814 6.123341 4.836416 14 C 10.155830 9.023529 7.572897 7.379597 6.177251 15 O 11.404184 10.344593 8.866480 8.536617 7.251143 16 C 12.634013 11.500681 10.053337 9.830116 8.585394 17 C 12.764533 11.520722 10.142280 10.113841 8.975799 18 C 14.080642 12.801732 11.453488 11.478144 10.361440 19 C 15.172332 13.946275 12.555479 12.470091 11.281466 20 C 15.048561 13.916007 12.470091 12.227144 10.959585 21 C 13.828335 12.751356 11.281466 10.959585 9.662939 22 H 13.874929 12.888998 11.393510 10.939767 9.594426 23 H 15.973056 14.877719 13.416193 13.110572 11.812612 24 C 16.570751 15.309166 13.946275 13.916007 12.751356 25 C 17.784513 16.570751 15.172332 15.048561 13.828335 26 H 18.682223 17.435835 16.061195 15.990470 14.795132 27 H 17.820350 16.642951 15.224998 15.042786 13.795923 28 H 17.820350 16.642951 15.224998 15.042786 13.795923 29 O 16.802258 15.478965 14.175229 14.265859 13.173595 30 H 14.331427 12.991391 11.707573 11.857777 10.821644 31 H 11.940672 10.648097 9.312645 9.393700 8.335453 32 H 10.196159 9.004200 7.598433 7.523698 6.400830 33 H 10.196159 9.004200 7.598433 7.523698 6.400830 34 H 9.182571 8.269812 6.771444 6.254741 4.929857 35 H 9.182571 8.269812 6.771444 6.254741 4.929857 36 H 7.679316 6.507518 5.096507 5.067034 4.065235 37 H 7.679316 6.507518 5.096507 5.067034 4.065235 38 H 5.025982 4.706628 3.425636 2.165459 1.085636 39 H 2.614837 2.757773 2.167719 1.084430 2.151100 40 O 2.401916 1.242175 2.387716 3.658466 4.825585 41 H 1.088330 2.140509 3.520486 4.068017 5.468267 42 H 1.091300 2.156049 2.906447 2.961949 4.293089 43 H 1.091300 2.156049 2.906447 2.961949 4.293089 6 7 8 9 10 6 C 0.000000 7 C 1.405132 0.000000 8 C 2.424465 1.400766 0.000000 9 H 3.411128 2.161199 1.085079 0.000000 10 H 2.166869 1.084346 2.157784 2.489213 0.000000 11 O 1.435906 2.479035 3.750950 4.635561 2.720989 12 C 2.480488 2.849743 4.250508 4.887240 2.490565 13 C 3.764412 4.357046 5.755081 6.416082 4.004619 14 C 4.965904 5.231354 6.611849 7.083111 4.594010 15 O 6.159902 6.592441 7.987486 8.511820 6.024630 16 C 7.425319 7.701315 9.071447 9.483800 7.006419 17 C 7.701315 7.721670 9.023579 9.279156 6.880568 18 C 9.071447 9.023579 10.290886 10.473970 8.135312 19 C 10.053337 10.142280 11.453488 11.707573 9.312645 20 C 9.830116 10.113841 11.478144 11.857777 9.393700 21 C 8.585394 8.975799 10.361440 10.821644 8.335453 22 H 8.630836 9.182665 10.582427 11.136713 8.651739 23 H 10.733621 11.088085 12.464310 12.877980 10.403182 24 C 11.500681 11.520722 12.801732 12.991391 10.648097 25 C 12.634013 12.764533 14.080642 14.331427 11.940672 26 H 13.573733 13.640456 14.932111 15.131445 12.780790 27 H 12.640540 12.840176 14.174462 14.470908 12.055300 28 H 12.640540 12.840176 14.174462 14.470908 12.055300 29 O 11.868614 11.743338 12.961154 13.047976 10.805350 30 H 9.483800 9.279156 10.473970 10.545900 8.321546 31 H 7.006419 6.880568 8.135312 8.321546 5.978812 32 H 5.135137 5.226707 6.558270 6.936107 4.495490 33 H 5.135137 5.226707 6.558270 6.936107 4.495490 34 H 4.018306 4.767305 6.129496 6.854111 4.538340 35 H 4.018306 4.767305 6.129496 6.854111 4.538340 36 H 2.754212 2.790133 4.120424 4.629411 2.254937 37 H 2.754212 2.790133 4.120424 4.629411 2.254937 38 H 2.158810 3.421033 3.899728 4.984801 4.315702 39 H 3.397191 3.890808 3.417787 4.313257 4.975150 40 O 5.039975 4.223166 2.823063 2.502483 4.877079 41 H 6.246362 5.919175 4.657484 4.764148 6.812570 42 H 5.262325 5.244718 4.224661 4.669374 6.242709 43 H 5.262325 5.244718 4.224661 4.669374 6.242709 11 12 13 14 15 11 O 0.000000 12 C 1.464656 0.000000 13 C 2.416235 1.528981 0.000000 14 C 3.766960 2.492470 1.528981 0.000000 15 O 4.832461 3.766960 2.416235 1.464656 0.000000 16 C 6.159902 4.965904 3.764412 2.480488 1.435906 17 C 6.592441 5.231354 4.357046 2.849743 2.479035 18 C 7.987486 6.611849 5.755081 4.250508 3.750950 19 C 8.866480 7.572897 6.515814 5.104372 4.235634 20 C 8.536617 7.379597 6.123341 4.897209 3.713034 21 C 7.251143 6.177251 4.836416 3.751511 2.425550 22 H 7.236414 6.336165 4.877702 4.087388 2.630430 23 H 9.402169 8.312840 6.987498 5.856988 4.575111 24 C 10.344593 9.023529 8.012760 6.577723 5.747143 25 C 11.404184 10.155830 9.014417 7.668998 6.641720 26 H 12.375856 11.093261 10.004268 8.620389 7.658030 27 H 11.376805 10.179804 8.978778 7.699943 6.592845 28 H 11.376805 10.179804 8.978778 7.699943 6.592845 29 O 10.808486 9.422133 8.570135 7.072413 6.455949 30 H 8.511820 7.083111 6.416082 4.887240 4.635561 31 H 6.024630 4.594010 4.004619 2.490565 2.720989 32 H 4.078021 2.738078 2.166571 1.091710 2.098930 33 H 4.078021 2.738078 2.166571 1.091710 2.098930 34 H 2.652045 2.155779 1.090491 2.155779 2.652045 35 H 2.652045 2.155779 1.090491 2.155779 2.652045 36 H 2.098930 1.091710 2.166571 2.738078 4.078021 37 H 2.098930 1.091710 2.166571 2.738078 4.078021 38 H 2.630430 4.087388 4.877702 6.336165 7.236414 39 H 4.575111 5.856988 6.987498 8.312840 9.402169 40 O 6.455949 7.072413 8.570135 9.422133 10.808486 41 H 7.658030 8.620389 10.004268 11.093261 12.375856 42 H 6.592845 7.699943 8.978778 10.179804 11.376805 43 H 6.592845 7.699943 8.978778 10.179804 11.376805 16 17 18 19 20 16 C 0.000000 17 C 1.405132 0.000000 18 C 2.424465 1.400766 0.000000 19 C 2.800204 2.432401 1.405480 0.000000 20 C 2.416761 2.806387 2.433029 1.409081 0.000000 21 C 1.399494 2.439458 2.814115 2.438984 1.400844 22 H 2.158810 3.421033 3.899728 3.425636 2.165459 23 H 3.397191 3.890808 3.417787 2.167719 1.084430 24 C 4.311637 3.809817 2.517826 1.511511 2.543203 25 C 5.250010 5.060353 3.904621 2.628035 3.000900 26 H 6.246362 5.919175 4.657484 3.520486 4.068017 27 H 5.262325 5.244718 4.224661 2.906447 2.961949 28 H 5.262325 5.244718 4.224661 2.906447 2.961949 29 O 5.039975 4.223166 2.823063 2.387716 3.658466 30 H 3.411128 2.161199 1.085079 2.158343 3.414766 31 H 2.166869 1.084346 2.157784 3.414454 3.890733 32 H 2.754212 2.790133 4.120424 5.096507 5.067034 33 H 2.754212 2.790133 4.120424 5.096507 5.067034 34 H 4.018306 4.767305 6.129496 6.771444 6.254741 35 H 4.018306 4.767305 6.129496 6.771444 6.254741 36 H 5.135137 5.226707 6.558270 7.598433 7.523698 37 H 5.135137 5.226707 6.558270 7.598433 7.523698 38 H 8.630836 9.182665 10.582427 11.393510 10.939767 39 H 10.733621 11.088085 12.464310 13.416193 13.110572 40 O 11.868614 11.743338 12.961154 14.175229 14.265859 41 H 13.573733 13.640456 14.932111 16.061195 15.990470 42 H 12.640540 12.840176 14.174462 15.224998 15.042786 43 H 12.640540 12.840176 14.174462 15.224998 15.042786 21 22 23 24 25 21 C 0.000000 22 H 1.085636 0.000000 23 H 2.151100 2.484901 0.000000 24 C 3.829563 4.706628 2.757773 0.000000 25 C 4.401384 5.025982 2.614837 1.524377 0.000000 26 H 5.468267 6.113829 3.696367 2.140509 1.088330 27 H 4.293089 4.790954 2.403275 2.156049 1.091300 28 H 4.293089 4.790954 2.403275 2.156049 1.091300 29 O 4.825585 5.785283 3.990348 1.242175 2.401916 30 H 3.899179 4.984801 4.313257 2.706902 4.223283 31 H 3.421531 4.315702 4.975150 4.674543 6.020747 32 H 4.065235 4.530374 6.065136 6.507518 7.679316 33 H 4.065235 4.530374 6.065136 6.507518 7.679316 34 H 4.929857 4.831268 7.044724 8.269812 9.182571 35 H 4.929857 4.831268 7.044724 8.269812 9.182571 36 H 6.400830 6.656937 8.491459 9.004200 10.196159 37 H 6.400830 6.656937 8.491459 9.004200 10.196159 38 H 9.594426 9.404427 11.725018 12.888998 13.874929 39 H 11.812612 11.725018 13.961651 14.877719 15.973056 40 O 13.173595 13.405484 15.265142 15.478965 16.802258 41 H 14.795132 14.876719 16.933225 17.435835 18.682223 42 H 13.795923 13.793164 15.941883 16.642951 17.820350 43 H 13.795923 13.793164 15.941883 16.642951 17.820350 26 27 28 29 30 26 H 0.000000 27 H 1.780560 0.000000 28 H 1.780560 1.776806 0.000000 29 O 2.500928 3.108144 3.108144 0.000000 30 H 4.764148 4.669374 4.669374 2.502483 0.000000 31 H 6.812570 6.242709 6.242709 4.877079 2.489213 32 H 8.581413 7.863193 7.659294 6.894601 4.629411 33 H 8.581413 7.659294 7.863193 6.894601 4.629411 34 H 10.195235 9.016554 9.189951 8.899238 6.854111 35 H 10.195235 9.189951 9.016554 8.899238 6.854111 36 H 11.095875 10.335940 10.181681 9.320528 6.936107 37 H 11.095875 10.181681 10.335940 9.320528 6.936107 38 H 14.876719 13.793164 13.793164 13.405484 11.136713 39 H 16.933225 15.941883 15.941883 15.265142 12.877980 40 O 17.617855 16.919857 16.919857 15.549858 13.047976 41 H 19.558646 18.737793 18.737793 17.617855 15.131445 42 H 18.737793 17.877809 17.789295 16.919857 14.470908 43 H 18.737793 17.789295 17.877809 16.919857 14.470908 31 32 33 34 35 31 H 0.000000 32 H 2.254937 0.000000 33 H 2.254937 1.781299 0.000000 34 H 4.538340 3.063377 2.493862 0.000000 35 H 4.538340 2.493862 3.063377 1.776753 0.000000 36 H 4.495490 2.529715 3.093944 3.063377 2.493862 37 H 4.495490 3.093944 2.529715 2.493862 3.063377 38 H 8.651739 6.656937 6.656937 4.831268 4.831268 39 H 10.403182 8.491459 8.491459 7.044724 7.044724 40 O 10.805350 9.320528 9.320528 8.899238 8.899238 41 H 12.780790 11.095875 11.095875 10.195235 10.195235 42 H 12.055300 10.181681 10.335940 9.189951 9.016554 43 H 12.055300 10.335940 10.181681 9.016554 9.189951 36 37 38 39 40 36 H 0.000000 37 H 1.781299 0.000000 38 H 4.530374 4.530374 0.000000 39 H 6.065136 6.065136 2.484901 0.000000 40 O 6.894601 6.894601 5.785283 3.990348 0.000000 41 H 8.581413 8.581413 6.113829 3.696367 2.500928 42 H 7.659294 7.863193 4.790954 2.403275 3.108144 43 H 7.863193 7.659294 4.790954 2.403275 3.108144 41 42 43 41 H 0.000000 42 H 1.780560 0.000000 43 H 1.780560 1.776806 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 8.892256 -0.144668 2 6 0 -0.000000 7.654583 -1.034550 3 6 0 -0.000000 6.277740 -0.410878 4 6 0 -0.000000 6.113572 0.988608 5 6 0 -0.000000 4.831470 1.553033 6 6 0 -0.000000 3.712660 0.712290 7 6 0 -0.000000 3.860835 -0.685007 8 6 0 -0.000000 5.145443 -1.243512 9 1 0 0.000000 5.272950 -2.321073 10 1 0 0.000000 2.989406 -1.330312 11 8 0 -0.000000 2.416231 1.329623 12 6 0 -0.000000 1.246235 0.448528 13 6 0 -0.000000 0.000000 1.334350 14 6 0 -0.000000 -1.246235 0.448528 15 8 0 -0.000000 -2.416231 1.329623 16 6 0 -0.000000 -3.712660 0.712290 17 6 0 -0.000000 -3.860835 -0.685007 18 6 0 -0.000000 -5.145443 -1.243512 19 6 0 -0.000000 -6.277740 -0.410878 20 6 0 -0.000000 -6.113572 0.988608 21 6 0 -0.000000 -4.831470 1.553033 22 1 0 -0.000000 -4.702213 2.630947 23 1 0 0.000000 -6.980825 1.639653 24 6 0 -0.000000 -7.654583 -1.034550 25 6 0 -0.000000 -8.892256 -0.144668 26 1 0 0.000000 -9.779323 -0.775204 27 1 0 0.888403 -8.894647 0.489106 28 1 0 -0.888403 -8.894647 0.489106 29 8 0 0.000000 -7.774929 -2.270881 30 1 0 -0.000000 -5.272950 -2.321073 31 1 0 -0.000000 -2.989406 -1.330312 32 1 0 -0.890650 -1.264858 -0.182525 33 1 0 0.890650 -1.264858 -0.182525 34 1 0 0.888376 0.000000 1.966773 35 1 0 -0.888376 -0.000000 1.966773 36 1 0 -0.890650 1.264858 -0.182525 37 1 0 0.890650 1.264858 -0.182525 38 1 0 0.000000 4.702213 2.630947 39 1 0 0.000000 6.980825 1.639653 40 8 0 0.000000 7.774929 -2.270881 41 1 0 0.000000 9.779323 -0.775204 42 1 0 -0.888403 8.894647 0.489106 43 1 0 0.888403 8.894647 0.489106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0715103 0.0508849 0.0486526 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1618.0553736576 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 741 RedAO= T EigKep= 1.96D-06 NBF= 264 108 116 253 NBsUse= 737 1.00D-06 EigRej= 8.64D-07 NBFU= 262 108 116 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/420165/Gau-1531.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (A1) (A2) (B2) (B2) (B2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (B2) (B1) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (A1) (B2) (B2) (A2) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -1037.25789454 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0050 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000619550 -0.000000000 0.009106618 2 6 -0.023842864 -0.000000000 0.021880765 3 6 -0.006084723 0.000000000 -0.008504444 4 6 0.004372746 -0.000000000 0.014619413 5 6 -0.005465967 0.000000000 -0.001460412 6 6 0.023987566 -0.000000000 0.025707963 7 6 -0.004328797 0.000000000 -0.009236228 8 6 0.012865909 0.000000000 -0.001193066 9 1 0.001265253 0.000000000 -0.002532817 10 1 -0.001370981 0.000000000 -0.003463395 11 8 -0.032421446 0.000000000 -0.007678146 12 6 0.006754618 0.000000000 -0.018328879 13 6 -0.006016240 -0.000000000 0.004254124 14 6 0.019532172 0.000000000 -0.000258689 15 8 -0.003568123 -0.000000000 0.033126615 16 6 -0.016241845 0.000000000 -0.031185016 17 6 0.007265067 -0.000000000 0.007159971 18 6 0.005413469 0.000000000 -0.011732407 19 6 0.005989826 -0.000000000 0.008571547 20 6 -0.012325732 0.000000000 -0.008995802 21 6 -0.000445100 -0.000000000 0.005640167 22 1 -0.002768248 -0.000000000 0.000389421 23 1 -0.001798479 0.000000000 -0.001726958 24 6 -0.028577005 -0.000000000 0.015185679 25 6 -0.008792319 0.000000000 -0.002451422 26 1 -0.000648578 0.000000000 -0.000686798 27 1 0.002275872 0.000396367 -0.000362217 28 1 0.002275872 -0.000396367 -0.000362217 29 8 0.026866481 0.000000000 -0.022288499 30 1 0.002809714 0.000000000 -0.000348619 31 1 0.002808326 -0.000000000 0.002447039 32 1 -0.000282956 0.000941338 0.001720525 33 1 -0.000282956 -0.000941338 0.001720525 34 1 0.001246119 0.000684005 -0.000881139 35 1 0.001246119 -0.000684005 -0.000881139 36 1 -0.001716445 0.000941338 -0.000306734 37 1 -0.001716445 -0.000941338 -0.000306734 38 1 -0.001289899 -0.000000000 0.002480123 39 1 0.001028698 -0.000000000 0.002271275 40 8 0.029969292 0.000000000 -0.017900462 41 1 0.000431327 -0.000000000 0.000840418 42 1 0.001100126 -0.000396367 -0.002024974 43 1 0.001100126 0.000396367 -0.002024974 ------------------------------------------------------------------- Cartesian Forces: Max 0.033126615 RMS 0.009489190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042856883 RMS 0.006723196 Search for a local minimum. Step number 2 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.38D-02 DEPred=-4.28D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0498D-01 Trust test= 1.03D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01288 0.01288 0.01521 Eigenvalues --- 0.01521 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03851 0.04887 0.05182 0.05182 0.05673 Eigenvalues --- 0.05705 0.07171 0.07172 0.07270 0.07270 Eigenvalues --- 0.07624 0.10840 0.10855 0.11676 0.13453 Eigenvalues --- 0.13453 0.15859 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.21331 0.21985 0.22000 0.22012 0.22188 Eigenvalues --- 0.22514 0.22978 0.23112 0.24000 0.24233 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25738 0.28508 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.29045 Eigenvalues --- 0.30445 0.32377 0.32377 0.32525 0.34800 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34892 0.38330 Eigenvalues --- 0.38331 0.38668 0.38753 0.41713 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.47180 0.72513 0.74643 RFO step: Lambda=-8.40761468D-03 EMin= 2.36824153D-03 Quartic linear search produced a step of 0.70738. Iteration 1 RMS(Cart)= 0.24254575 RMS(Int)= 0.00549033 Iteration 2 RMS(Cart)= 0.01756134 RMS(Int)= 0.00003996 Iteration 3 RMS(Cart)= 0.00000830 RMS(Int)= 0.00003988 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003988 ClnCor: largest displacement from symmetrization is 1.65D-07 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88066 -0.00588 -0.02088 0.00531 -0.01557 2.86508 R2 2.05665 -0.00069 -0.00223 0.00068 -0.00155 2.05510 R3 2.06226 0.00088 0.00174 0.00113 0.00286 2.06512 R4 2.06226 0.00088 0.00174 0.00113 0.00286 2.06512 R5 2.85634 -0.01202 -0.03808 0.00219 -0.03589 2.82045 R6 2.34737 -0.03490 -0.04388 -0.01340 -0.05728 2.29009 R7 2.66278 -0.00811 -0.02061 0.00209 -0.01852 2.64426 R8 2.65597 -0.00935 -0.02542 0.00535 -0.02007 2.63591 R9 2.64721 -0.01346 -0.03162 -0.00061 -0.03224 2.61497 R10 2.04928 -0.00224 -0.00745 0.00249 -0.00495 2.04432 R11 2.64466 -0.00988 -0.03343 0.01699 -0.01644 2.62822 R12 2.05155 -0.00231 -0.00583 -0.00072 -0.00655 2.04500 R13 2.65531 -0.00834 -0.02589 0.01055 -0.01534 2.63997 R14 2.71347 -0.04286 -0.08568 -0.06452 -0.15020 2.56327 R15 2.64706 -0.01252 -0.03173 0.00352 -0.02820 2.61887 R16 2.04912 -0.00343 -0.00756 -0.00300 -0.01056 2.03856 R17 2.05050 -0.00232 -0.00658 0.00058 -0.00600 2.04450 R18 2.76780 -0.02086 -0.04725 -0.02134 -0.06859 2.69921 R19 2.88936 -0.00444 -0.01473 0.00207 -0.01266 2.87670 R20 2.06303 0.00150 0.00229 0.00310 0.00539 2.06842 R21 2.06303 0.00150 0.00229 0.00310 0.00539 2.06842 R22 2.88936 -0.00444 -0.01473 0.00207 -0.01266 2.87670 R23 2.06073 0.00033 0.00066 0.00040 0.00106 2.06179 R24 2.06073 0.00033 0.00066 0.00040 0.00106 2.06179 R25 2.76780 -0.02086 -0.04725 -0.02134 -0.06859 2.69921 R26 2.06303 0.00150 0.00229 0.00310 0.00539 2.06842 R27 2.06303 0.00150 0.00229 0.00310 0.00539 2.06842 R28 2.71347 -0.04286 -0.08568 -0.06452 -0.15020 2.56327 R29 2.65531 -0.00834 -0.02589 0.01055 -0.01534 2.63997 R30 2.64466 -0.00988 -0.03343 0.01699 -0.01644 2.62822 R31 2.64706 -0.01252 -0.03173 0.00352 -0.02820 2.61887 R32 2.04912 -0.00343 -0.00756 -0.00300 -0.01056 2.03856 R33 2.65597 -0.00935 -0.02542 0.00535 -0.02007 2.63591 R34 2.05050 -0.00232 -0.00658 0.00058 -0.00600 2.04450 R35 2.66278 -0.00811 -0.02061 0.00209 -0.01852 2.64426 R36 2.85634 -0.01202 -0.03808 0.00219 -0.03589 2.82045 R37 2.64721 -0.01346 -0.03162 -0.00061 -0.03224 2.61497 R38 2.04928 -0.00224 -0.00745 0.00249 -0.00495 2.04432 R39 2.05155 -0.00231 -0.00583 -0.00072 -0.00655 2.04500 R40 2.88066 -0.00588 -0.02088 0.00531 -0.01557 2.86508 R41 2.34737 -0.03490 -0.04388 -0.01340 -0.05728 2.29009 R42 2.05665 -0.00069 -0.00223 0.00068 -0.00155 2.05510 R43 2.06226 0.00088 0.00174 0.00113 0.00286 2.06512 R44 2.06226 0.00088 0.00174 0.00113 0.00286 2.06512 A1 1.90029 -0.00159 -0.00732 0.00225 -0.00505 1.89523 A2 1.91857 0.00235 0.00561 0.00999 0.01556 1.93412 A3 1.91857 0.00235 0.00561 0.00999 0.01556 1.93412 A4 1.91206 -0.00025 0.00101 -0.00398 -0.00295 1.90911 A5 1.91206 -0.00025 0.00101 -0.00398 -0.00295 1.90911 A6 1.90228 -0.00262 -0.00591 -0.01429 -0.02030 1.88198 A7 2.09291 -0.00199 -0.00105 -0.01107 -0.01212 2.08079 A8 2.09712 0.00018 0.00193 -0.00264 -0.00071 2.09641 A9 2.09316 0.00182 -0.00088 0.01371 0.01283 2.10598 A10 2.11289 0.00624 0.01308 0.01590 0.02898 2.14187 A11 2.08221 -0.00254 -0.00862 0.00091 -0.00771 2.07450 A12 2.08808 -0.00370 -0.00447 -0.01681 -0.02127 2.06681 A13 2.10227 0.00230 0.00557 0.00423 0.00980 2.11207 A14 2.09797 -0.00003 0.00253 -0.00340 -0.00087 2.09710 A15 2.08294 -0.00227 -0.00810 -0.00083 -0.00893 2.07401 A16 2.08245 -0.00008 -0.00845 0.01625 0.00780 2.09025 A17 2.10484 0.00165 0.00739 0.00062 0.00801 2.11286 A18 2.09589 -0.00157 0.00106 -0.01688 -0.01581 2.08007 A19 2.10958 -0.00027 0.01074 -0.02304 -0.01230 2.09728 A20 2.05275 -0.01193 -0.02946 -0.02043 -0.04989 2.00286 A21 2.12086 0.01220 0.01872 0.04347 0.06219 2.18305 A22 2.08656 -0.00113 -0.00554 0.00306 -0.00248 2.08408 A23 2.10255 0.00204 0.00577 0.00635 0.01212 2.11467 A24 2.09408 -0.00092 -0.00023 -0.00941 -0.00964 2.08444 A25 2.09742 0.00288 0.00214 0.01630 0.01845 2.11587 A26 2.08707 -0.00310 -0.00518 -0.01522 -0.02040 2.06667 A27 2.09869 0.00022 0.00304 -0.00108 0.00195 2.10064 A28 2.05172 0.00047 -0.03019 0.06277 0.03258 2.08430 A29 1.87819 -0.00386 -0.02295 0.02100 -0.00190 1.87629 A30 1.91145 0.00049 0.00058 0.00365 0.00432 1.91577 A31 1.91145 0.00049 0.00058 0.00365 0.00432 1.91577 A32 1.92708 0.00197 0.01163 -0.00810 0.00343 1.93051 A33 1.92708 0.00197 0.01163 -0.00810 0.00343 1.93051 A34 1.90833 -0.00108 -0.00163 -0.01146 -0.01327 1.89506 A35 1.90572 0.00347 -0.00348 0.03889 0.03530 1.94102 A36 1.91346 -0.00078 0.00200 -0.00689 -0.00500 1.90845 A37 1.91346 -0.00078 0.00200 -0.00689 -0.00500 1.90845 A38 1.91346 -0.00078 0.00200 -0.00689 -0.00500 1.90845 A39 1.91346 -0.00078 0.00200 -0.00689 -0.00500 1.90845 A40 1.90427 -0.00034 -0.00450 -0.01144 -0.01604 1.88823 A41 1.87819 -0.00386 -0.02295 0.02100 -0.00190 1.87629 A42 1.92708 0.00197 0.01163 -0.00810 0.00343 1.93051 A43 1.92708 0.00197 0.01163 -0.00810 0.00343 1.93051 A44 1.91145 0.00049 0.00058 0.00365 0.00432 1.91577 A45 1.91145 0.00049 0.00058 0.00365 0.00432 1.91577 A46 1.90833 -0.00108 -0.00163 -0.01146 -0.01327 1.89506 A47 2.05172 0.00047 -0.03019 0.06277 0.03258 2.08430 A48 2.12086 0.01220 0.01872 0.04347 0.06219 2.18305 A49 2.05275 -0.01193 -0.02946 -0.02043 -0.04989 2.00286 A50 2.10958 -0.00027 0.01074 -0.02304 -0.01230 2.09728 A51 2.08656 -0.00113 -0.00554 0.00306 -0.00248 2.08408 A52 2.10255 0.00204 0.00577 0.00635 0.01212 2.11467 A53 2.09408 -0.00092 -0.00023 -0.00941 -0.00964 2.08444 A54 2.09742 0.00288 0.00214 0.01630 0.01845 2.11587 A55 2.09869 0.00022 0.00304 -0.00108 0.00195 2.10064 A56 2.08707 -0.00310 -0.00518 -0.01522 -0.02040 2.06667 A57 2.08808 -0.00370 -0.00447 -0.01681 -0.02127 2.06681 A58 2.08221 -0.00254 -0.00862 0.00091 -0.00771 2.07450 A59 2.11289 0.00624 0.01308 0.01590 0.02898 2.14187 A60 2.10227 0.00230 0.00557 0.00423 0.00980 2.11207 A61 2.09797 -0.00003 0.00253 -0.00340 -0.00087 2.09710 A62 2.08294 -0.00227 -0.00810 -0.00083 -0.00893 2.07401 A63 2.08245 -0.00008 -0.00845 0.01625 0.00780 2.09025 A64 2.09589 -0.00157 0.00106 -0.01688 -0.01581 2.08007 A65 2.10484 0.00165 0.00739 0.00062 0.00801 2.11286 A66 2.09291 -0.00199 -0.00105 -0.01107 -0.01212 2.08079 A67 2.09316 0.00182 -0.00088 0.01371 0.01283 2.10598 A68 2.09712 0.00018 0.00193 -0.00264 -0.00071 2.09641 A69 1.90029 -0.00159 -0.00732 0.00225 -0.00505 1.89523 A70 1.91857 0.00235 0.00561 0.00999 0.01556 1.93412 A71 1.91857 0.00235 0.00561 0.00999 0.01556 1.93412 A72 1.91206 -0.00025 0.00101 -0.00398 -0.00295 1.90911 A73 1.91206 -0.00025 0.00101 -0.00398 -0.00295 1.90911 A74 1.90228 -0.00262 -0.00591 -0.01429 -0.02030 1.88198 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -1.04698 0.00014 0.00015 0.00256 0.00266 -1.04432 D4 2.09461 0.00014 0.00015 0.00256 0.00266 2.09728 D5 1.04698 -0.00014 -0.00015 -0.00256 -0.00266 1.04432 D6 -2.09461 -0.00014 -0.00015 -0.00256 -0.00266 -2.09728 D7 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 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-0.00485 0.02377 0.01885 1.05919 D48 3.13041 -0.00131 -0.00791 0.00126 -0.00673 3.12369 D49 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D50 -1.05621 -0.00062 -0.00638 0.01252 0.00606 -1.05015 D51 1.05621 0.00062 0.00638 -0.01252 -0.00606 1.05015 D52 1.04503 -0.00069 -0.00153 -0.01125 -0.01279 1.03225 D53 3.13041 -0.00131 -0.00791 0.00126 -0.00673 3.12369 D54 -1.04035 -0.00007 0.00485 -0.02377 -0.01885 -1.05919 D55 -1.04503 0.00069 0.00153 0.01125 0.01279 -1.03225 D56 1.04035 0.00007 -0.00485 0.02377 0.01885 1.05919 D57 -3.13041 0.00131 0.00791 -0.00126 0.00673 -3.12369 D58 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D59 1.04629 -0.00036 -0.00064 -0.00478 -0.00549 1.04080 D60 -1.04629 0.00036 0.00064 0.00478 0.00549 -1.04080 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D63 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D66 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D67 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D68 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D69 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D72 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D73 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D74 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D75 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D76 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D77 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D78 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D79 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D80 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D81 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D82 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D83 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D84 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D85 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D86 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D87 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D89 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D90 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D91 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D92 -1.04698 0.00014 0.00015 0.00256 0.00266 -1.04432 D93 1.04698 -0.00014 -0.00015 -0.00256 -0.00266 1.04432 D94 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D95 2.09461 0.00014 0.00015 0.00256 0.00266 2.09728 D96 -2.09461 -0.00014 -0.00015 -0.00256 -0.00266 -2.09728 Item Value Threshold Converged? Maximum Force 0.042857 0.000450 NO RMS Force 0.006723 0.000300 NO Maximum Displacement 0.696401 0.001800 NO RMS Displacement 0.242068 0.001200 NO Predicted change in Energy=-1.644409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472005 0.000000 -0.036588 2 6 0 0.304607 0.000000 1.470278 3 6 0 1.518789 0.000000 2.338247 4 6 0 2.818724 0.000000 1.820408 5 6 0 3.919971 0.000000 2.658330 6 6 0 3.738333 -0.000000 4.037214 7 6 0 2.449169 -0.000000 4.575457 8 6 0 1.356064 -0.000000 3.723584 9 1 0 0.350919 -0.000000 4.123827 10 1 0 2.289710 -0.000000 5.642366 11 8 0 4.885380 -0.000000 4.761213 12 6 0 4.814656 -0.000000 6.187823 13 6 0 6.242003 -0.000000 6.716999 14 6 0 6.265132 -0.000000 8.239107 15 8 0 7.633728 -0.000000 8.647963 16 6 0 7.933971 -0.000000 9.970743 17 6 0 6.996789 -0.000000 11.006764 18 6 0 7.435575 -0.000000 12.321311 19 6 0 8.795925 -0.000000 12.629671 20 6 0 9.717460 -0.000000 11.576694 21 6 0 9.294542 -0.000000 10.259121 22 1 0 10.006594 -0.000000 9.444215 23 1 0 10.779263 -0.000000 11.783788 24 6 0 9.209526 -0.000000 14.063736 25 6 0 10.686012 -0.000000 14.408201 26 1 0 10.789427 -0.000000 15.490783 27 1 0 11.180845 -0.883148 13.996577 28 1 0 11.180845 0.883148 13.996577 29 8 0 8.379213 -0.000000 14.946453 30 1 0 6.723174 -0.000000 13.135556 31 1 0 5.937746 -0.000000 10.801467 32 1 0 5.761416 0.888757 8.632100 33 1 0 5.761416 -0.888757 8.632100 34 1 0 6.764444 -0.883729 6.347577 35 1 0 6.764444 0.883729 6.347577 36 1 0 4.276233 0.888757 6.531733 37 1 0 4.276233 -0.888757 6.531733 38 1 0 4.925622 0.000000 2.258636 39 1 0 2.977408 0.000000 0.750299 40 8 0 -0.804398 0.000000 1.958866 41 1 0 -0.514193 0.000000 -0.494948 42 1 0 1.025031 0.883148 -0.365912 43 1 0 1.025031 -0.883148 -0.365913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516136 0.000000 3 C 2.595303 1.492517 0.000000 4 C 2.992578 2.538380 1.399282 0.000000 5 C 4.376191 3.805565 2.422422 1.383784 0.000000 6 C 5.221567 4.287147 2.795150 2.399981 1.390796 7 C 5.017981 3.773762 2.422956 2.779725 2.416327 8 C 3.862700 2.486554 1.394861 2.400303 2.776398 9 H 4.162176 2.653953 2.133592 3.375767 3.858213 10 H 5.962765 4.620275 3.392862 3.858396 3.400326 11 O 6.518955 5.640366 4.147855 3.594357 2.313900 12 C 7.589592 6.526543 5.067738 4.801881 3.641124 13 C 8.882782 7.923430 6.440669 5.974566 4.675962 14 C 10.101853 9.019140 7.572840 7.285425 6.053499 15 O 11.256629 10.258419 8.786637 8.354626 7.047531 16 C 12.483093 11.422132 9.970434 9.622563 8.341678 17 C 12.826864 11.650316 10.254349 10.091847 8.897368 18 C 14.184814 12.984437 11.604736 11.471019 10.282639 19 C 15.156574 14.022643 12.604368 12.351805 11.099665 20 C 14.844081 13.810917 12.351805 11.948961 10.637109 21 C 13.558716 12.572298 11.099665 10.637109 9.309030 22 H 13.445966 12.558352 11.069670 10.477972 9.115658 23 H 15.683139 14.699894 13.227797 12.753004 11.415948 24 C 16.588050 15.423772 14.022643 13.810917 12.572298 25 C 17.691180 16.588050 15.156574 14.844081 13.558716 26 H 18.642651 17.507313 16.091424 15.824388 14.555456 27 H 17.674528 16.612666 15.167463 14.797436 13.492816 28 H 17.674528 16.612666 15.167463 14.797436 13.492816 29 O 16.941531 15.710078 14.353824 14.255248 13.072215 30 H 14.580209 13.314530 11.986138 11.969850 10.845746 31 H 12.138276 10.899694 9.547422 9.507246 8.389404 32 H 10.193817 9.047560 7.642143 7.473184 6.314011 33 H 10.193817 9.047560 7.642143 7.473184 6.314011 34 H 9.007404 8.142390 6.661276 6.070004 4.741577 35 H 9.007404 8.142390 6.661276 6.070004 4.741577 36 H 7.642308 6.494769 5.096931 5.011068 3.989995 37 H 7.642308 6.494769 5.096931 5.011068 3.989995 38 H 5.010266 4.687781 3.407763 2.151991 1.082169 39 H 2.626069 2.768074 2.156189 1.081810 2.128146 40 O 2.368763 1.211862 2.353960 3.625767 4.775867 41 H 1.087511 2.128979 3.487121 4.058227 5.441045 42 H 1.092815 2.161148 2.887253 2.962648 4.278629 43 H 1.092815 2.161148 2.887253 2.962648 4.278629 6 7 8 9 10 6 C 0.000000 7 C 1.397015 0.000000 8 C 2.402825 1.385845 0.000000 9 H 3.388521 2.146304 1.081901 0.000000 10 H 2.162179 1.078759 2.133874 2.462696 0.000000 11 O 1.356426 2.443283 3.678688 4.579039 2.741155 12 C 2.404909 2.862735 4.246684 4.917827 2.583190 13 C 3.667371 4.355662 5.730002 6.436568 4.095785 14 C 4.903123 5.289981 6.669999 7.205098 4.748373 15 O 6.035985 6.592796 7.978632 8.573629 6.131243 16 C 7.267059 7.693644 9.071706 9.575443 7.112843 17 C 7.693644 7.876710 9.212084 9.567780 7.136761 18 C 9.071706 9.212084 10.530021 10.834717 8.431384 19 C 9.970434 10.254349 11.604736 11.986138 9.547422 20 C 9.622563 10.091847 11.471019 11.969850 9.507246 21 C 8.341678 8.897368 10.282639 10.845746 8.389404 22 H 8.278089 8.989965 10.370982 11.024453 8.602578 23 H 10.468242 11.015920 12.400143 12.939295 10.478052 24 C 11.422132 11.650316 12.984437 13.314530 10.899694 25 C 12.483093 12.826864 14.184814 14.580209 12.138276 26 H 13.449988 13.736966 15.081621 15.432762 13.009093 27 H 12.464343 12.875543 14.242214 14.681227 12.232133 28 H 12.464343 12.875543 14.242214 14.681227 12.232133 29 O 11.855348 11.946672 13.239238 13.475264 11.119716 30 H 9.575443 9.567780 10.834717 11.037069 8.706521 31 H 7.112843 7.136761 8.431384 8.706521 6.318583 32 H 5.098601 5.311988 6.655114 7.098443 4.667027 33 H 5.098601 5.311988 6.655114 7.098443 4.667027 34 H 3.908465 4.747945 6.075927 6.845388 4.615360 35 H 3.908465 4.747945 6.075927 6.845388 4.615360 36 H 2.702194 2.820473 4.147647 4.689988 2.350986 37 H 2.702194 2.820473 4.147647 4.689988 2.350986 38 H 2.138456 3.391236 3.858473 4.940328 4.289249 39 H 3.373843 3.861460 3.386618 4.275410 4.940166 40 O 4.995591 4.175194 2.789593 2.453939 4.810579 41 H 6.214859 5.872864 4.614529 4.699096 6.747481 42 H 5.246854 5.217783 4.196846 4.625164 6.203126 43 H 5.246854 5.217783 4.196846 4.625164 6.203126 11 12 13 14 15 11 O 0.000000 12 C 1.428362 0.000000 13 C 2.380236 1.522284 0.000000 14 C 3.741585 2.512299 1.522284 0.000000 15 O 4.760278 3.741585 2.380236 1.428362 0.000000 16 C 6.035985 4.903123 3.667371 2.404909 1.356426 17 C 6.592796 5.289981 4.355662 2.862735 2.443283 18 C 7.978632 6.669999 5.730002 4.246684 3.678688 19 C 8.786637 7.572840 6.440669 5.067738 4.147855 20 C 8.354626 7.285425 5.974566 4.801881 3.594357 21 C 7.047531 6.053499 4.675962 3.641124 2.313900 22 H 6.939549 6.128647 4.648640 3.930753 2.502900 23 H 9.168119 8.178714 6.801403 5.739524 4.441597 24 C 10.258419 9.019140 7.923430 6.526543 5.640366 25 C 11.256629 10.101853 8.882782 7.589592 6.518955 26 H 12.246691 11.056354 9.882225 8.547284 7.535424 27 H 11.211814 10.113603 8.841062 7.621854 6.478400 28 H 11.211814 10.113603 8.841062 7.621854 6.478400 29 O 10.767822 9.456198 8.502446 7.032627 6.342454 30 H 8.573629 7.205098 6.436568 4.917827 4.579039 31 H 6.131243 4.748373 4.095785 2.583190 2.741155 32 H 4.067074 2.767803 2.165286 1.094560 2.072605 33 H 4.067074 2.767803 2.165286 1.094560 2.072605 34 H 2.613122 2.146666 1.091052 2.146666 2.613122 35 H 2.613122 2.146666 1.091052 2.146666 2.613122 36 H 2.072605 1.094560 2.165286 2.767803 4.067074 37 H 2.072605 1.094560 2.165286 2.767803 4.067074 38 H 2.502900 3.930753 4.648640 6.128647 6.939549 39 H 4.441597 5.739524 6.801403 8.178714 9.168119 40 O 6.342454 7.032627 8.502446 9.456198 10.767822 41 H 7.535424 8.547284 9.882225 11.056354 12.246691 42 H 6.478400 7.621854 8.841062 10.113603 11.211814 43 H 6.478400 7.621854 8.841062 10.113603 11.211814 16 17 18 19 20 16 C 0.000000 17 C 1.397015 0.000000 18 C 2.402825 1.385845 0.000000 19 C 2.795150 2.422956 1.394861 0.000000 20 C 2.399981 2.779725 2.400303 1.399282 0.000000 21 C 1.390796 2.416327 2.776398 2.422422 1.383784 22 H 2.138456 3.391236 3.858473 3.407763 2.151991 23 H 3.373843 3.861460 3.386618 2.156189 1.081810 24 C 4.287147 3.773762 2.486554 1.492517 2.538380 25 C 5.221567 5.017981 3.862700 2.595303 2.992578 26 H 6.214859 5.872864 4.614529 3.487121 4.058227 27 H 5.246854 5.217783 4.196846 2.887253 2.962648 28 H 5.246854 5.217783 4.196846 2.887253 2.962648 29 O 4.995591 4.175194 2.789593 2.353960 3.625767 30 H 3.388521 2.146304 1.081901 2.133592 3.375767 31 H 2.162179 1.078759 2.133874 3.392862 3.858396 32 H 2.702194 2.820473 4.147647 5.096931 5.011068 33 H 2.702194 2.820473 4.147647 5.096931 5.011068 34 H 3.908465 4.747945 6.075927 6.661276 6.070004 35 H 3.908465 4.747945 6.075927 6.661276 6.070004 36 H 5.098601 5.311988 6.655114 7.642143 7.473184 37 H 5.098601 5.311988 6.655114 7.642143 7.473184 38 H 8.278089 8.989965 10.370982 11.069670 10.477972 39 H 10.468242 11.015920 12.400143 13.227797 12.753004 40 O 11.855348 11.946672 13.239238 14.353824 14.255248 41 H 13.449988 13.736966 15.081621 16.091424 15.824388 42 H 12.464343 12.875543 14.242214 15.167463 14.797436 43 H 12.464343 12.875543 14.242214 15.167463 14.797436 21 22 23 24 25 21 C 0.000000 22 H 1.082169 0.000000 23 H 2.128146 2.463863 0.000000 24 C 3.805565 4.687781 2.768074 0.000000 25 C 4.376191 5.010266 2.626069 1.516136 0.000000 26 H 5.441045 6.097034 3.707010 2.128979 1.087511 27 H 4.278629 4.783599 2.416124 2.161148 1.092815 28 H 4.278629 4.783599 2.416124 2.161148 1.092815 29 O 4.775867 5.737856 3.970226 1.211862 2.368763 30 H 3.858213 4.940328 4.275410 2.653953 4.162176 31 H 3.400326 4.289249 4.940166 4.620275 5.962765 32 H 3.989995 4.412590 5.991812 6.494769 7.642308 33 H 3.989995 4.412590 5.991812 6.494769 7.642308 34 H 4.741577 4.569647 6.815580 8.142390 9.007404 35 H 4.741577 4.569647 6.815580 8.142390 9.007404 36 H 6.314011 6.489181 8.406151 9.047560 10.193817 37 H 6.314011 6.489181 8.406151 9.047560 10.193817 38 H 9.115658 8.800500 11.180054 12.558352 13.445966 39 H 11.415948 11.180054 13.513208 14.699894 15.683139 40 O 13.072215 13.149448 15.189150 15.710078 16.941531 41 H 14.555456 14.473214 16.682611 17.507313 18.642651 42 H 13.492816 13.329929 15.605775 16.612666 17.674528 43 H 13.492816 13.329929 15.605775 16.612666 17.674528 26 27 28 29 30 26 H 0.000000 27 H 1.779273 0.000000 28 H 1.779273 1.766296 0.000000 29 O 2.470916 3.087290 3.087290 0.000000 30 H 4.699096 4.625164 4.625164 2.453939 0.000000 31 H 6.747481 6.203126 6.203126 4.810579 2.462696 32 H 8.550574 7.828632 7.625474 6.893026 4.689988 33 H 8.550574 7.625474 7.828632 6.893026 4.689988 34 H 10.028942 8.832429 9.007422 8.793698 6.845388 35 H 10.028942 9.007422 8.832429 8.793698 6.845388 36 H 11.111983 10.321687 10.168461 9.403821 7.098443 37 H 11.111983 10.168461 10.321687 9.403821 7.098443 38 H 14.473214 13.329929 13.329929 13.149448 11.024453 39 H 16.682611 15.605775 15.605775 15.189150 12.939295 40 O 17.819359 17.009776 17.009776 15.906481 13.475264 41 H 19.578443 18.642912 18.642912 17.819359 15.432762 42 H 18.642912 17.678842 17.590385 17.009776 14.681227 43 H 18.642912 17.590385 17.678842 17.009776 14.681227 31 32 33 34 35 31 H 0.000000 32 H 2.350986 0.000000 33 H 2.350986 1.777514 0.000000 34 H 4.615360 3.060525 2.495022 0.000000 35 H 4.615360 2.495022 3.060525 1.767458 0.000000 36 H 4.667027 2.572413 3.126798 3.060525 2.495022 37 H 4.667027 3.126798 2.572413 2.495022 3.060525 38 H 8.602578 6.489181 6.489181 4.569647 4.569647 39 H 10.478052 8.406151 8.406151 6.815580 6.815580 40 O 11.119716 9.403821 9.403821 8.793698 8.793698 41 H 13.009093 11.111983 11.111983 10.028942 10.028942 42 H 12.232133 10.168461 10.321687 9.007422 8.832429 43 H 12.232133 10.321687 10.168461 8.832429 9.007422 36 37 38 39 40 36 H 0.000000 37 H 1.777514 0.000000 38 H 4.412590 4.412590 0.000000 39 H 5.991812 5.991812 2.463863 0.000000 40 O 6.893026 6.893026 5.737856 3.970226 0.000000 41 H 8.550574 8.550574 6.097034 3.707010 2.470916 42 H 7.625474 7.828632 4.783599 2.416124 3.087290 43 H 7.828632 7.625474 4.783599 2.416124 3.087290 41 42 43 41 H 0.000000 42 H 1.779273 0.000000 43 H 1.779273 1.766296 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 8.845590 0.215931 2 6 0 0.000000 7.711886 -0.790738 3 6 0 0.000000 6.302184 -0.300485 4 6 0 0.000000 5.974481 1.059882 5 6 0 0.000000 4.654515 1.475272 6 6 0 0.000000 3.633529 0.530866 7 6 0 0.000000 3.938355 -0.832487 8 6 0 0.000000 5.265011 -1.233174 9 1 0 0.000000 5.518534 -2.284952 10 1 0 0.000000 3.159291 -1.578664 11 8 0 0.000000 2.380139 1.049425 12 6 0 0.000000 1.256150 0.168025 13 6 0 0.000000 0.000000 1.027930 14 6 0 -0.000000 -1.256150 0.168025 15 8 0 -0.000000 -2.380139 1.049425 16 6 0 -0.000000 -3.633529 0.530866 17 6 0 -0.000000 -3.938355 -0.832487 18 6 0 -0.000000 -5.265011 -1.233174 19 6 0 -0.000000 -6.302184 -0.300485 20 6 0 -0.000000 -5.974481 1.059882 21 6 0 -0.000000 -4.654515 1.475272 22 1 0 -0.000000 -4.400250 2.527146 23 1 0 -0.000000 -6.756604 1.807275 24 6 0 -0.000000 -7.711886 -0.790738 25 6 0 -0.000000 -8.845590 0.215931 26 1 0 -0.000000 -9.789222 -0.324662 27 1 0 0.883148 -8.795193 0.857611 28 1 0 -0.883148 -8.795193 0.857611 29 8 0 -0.000000 -7.953240 -1.978323 30 1 0 -0.000000 -5.518534 -2.284952 31 1 0 -0.000000 -3.159291 -1.578664 32 1 0 -0.888757 -1.286207 -0.470152 33 1 0 0.888757 -1.286207 -0.470152 34 1 0 0.883729 0.000000 1.667787 35 1 0 -0.883729 -0.000000 1.667787 36 1 0 -0.888757 1.286207 -0.470152 37 1 0 0.888757 1.286207 -0.470152 38 1 0 0.000000 4.400250 2.527146 39 1 0 0.000000 6.756604 1.807275 40 8 0 0.000000 7.953240 -1.978323 41 1 0 0.000000 9.789222 -0.324662 42 1 0 -0.883148 8.795193 0.857611 43 1 0 0.883148 8.795193 0.857611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3172370 0.0507197 0.0489138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1635.5558406852 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 741 RedAO= T EigKep= 1.54D-06 NBF= 264 108 116 253 NBsUse= 737 1.00D-06 EigRej= 7.49D-07 NBFU= 262 108 116 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/420165/Gau-1531.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 (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (B2) (B1) (A1) (A2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A2) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (B1) (B2) (A2) (A1) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (A2) (B1) (B2) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (A2) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -1037.27146893 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000564109 0.000000000 0.000086145 2 6 0.006101309 0.000000000 -0.001774506 3 6 -0.001351304 0.000000000 -0.002413396 4 6 0.001870207 0.000000000 0.000193002 5 6 -0.003194452 0.000000000 -0.007789014 6 6 0.002037006 -0.000000000 0.002669420 7 6 -0.000546799 -0.000000000 0.000158972 8 6 0.000521582 -0.000000000 0.000611476 9 1 -0.000424053 -0.000000000 0.000073622 10 1 0.000109355 -0.000000000 0.001638565 11 8 0.002419585 -0.000000000 0.005045866 12 6 0.002025917 0.000000000 -0.000367202 13 6 -0.002089093 -0.000000000 0.001477212 14 6 0.001021507 0.000000000 -0.001787652 15 8 -0.003950760 0.000000000 -0.003963162 16 6 -0.001837752 0.000000000 -0.002810314 17 6 -0.000332146 -0.000000000 0.000462536 18 6 -0.000402645 0.000000000 -0.000695578 19 6 0.001824937 -0.000000000 0.002078487 20 6 0.000441439 0.000000000 -0.001827582 21 6 0.006278735 -0.000000000 0.005608097 22 1 -0.000462990 0.000000000 -0.000585081 23 1 0.000453316 0.000000000 -0.000287562 24 6 0.003706789 0.000000000 -0.005160867 25 6 0.000106818 0.000000000 -0.000560562 26 1 0.000034028 -0.000000000 0.000148508 27 1 0.000596794 0.000200561 -0.000165214 28 1 0.000596794 -0.000200561 -0.000165214 29 8 -0.006278095 -0.000000000 0.006803881 30 1 -0.000210762 -0.000000000 0.000375260 31 1 -0.001508402 0.000000000 -0.000649289 32 1 -0.000315222 0.000415803 0.001110820 33 1 -0.000315222 -0.000415803 0.001110820 34 1 0.000960713 0.000132171 -0.000679327 35 1 0.000960713 -0.000132171 -0.000679327 36 1 -0.001152366 0.000415803 -0.000073079 37 1 -0.001152366 -0.000415803 -0.000073079 38 1 0.000397290 -0.000000000 0.000631539 39 1 0.000422221 0.000000000 -0.000331537 40 8 -0.008507459 -0.000000000 0.003651084 41 1 -0.000128672 0.000000000 -0.000081585 42 1 0.000354697 -0.000200561 -0.000507592 43 1 0.000354697 0.000200561 -0.000507592 ------------------------------------------------------------------- Cartesian Forces: Max 0.008507459 RMS 0.002040487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009257397 RMS 0.001440305 Search for a local minimum. Step number 3 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-02 DEPred=-1.64D-02 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 8.4853D-01 9.4561D-01 Trust test= 8.25D-01 RLast= 3.15D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01277 0.01277 0.01517 Eigenvalues --- 0.01517 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03624 0.04811 0.05156 0.05156 0.05661 Eigenvalues --- 0.05689 0.07022 0.07023 0.07214 0.07214 Eigenvalues --- 0.07979 0.10837 0.10838 0.11954 0.13458 Eigenvalues --- 0.13458 0.15841 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16014 0.16021 Eigenvalues --- 0.21721 0.21977 0.21980 0.22000 0.22211 Eigenvalues --- 0.22965 0.23000 0.23328 0.24000 0.24751 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25621 0.26199 0.28467 Eigenvalues --- 0.28519 0.28519 0.28519 0.28524 0.29194 Eigenvalues --- 0.31416 0.32377 0.32377 0.32555 0.34794 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34834 0.35002 0.38237 Eigenvalues --- 0.38250 0.38669 0.38770 0.41569 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.41806 Eigenvalues --- 0.50262 0.74643 0.77443 RFO step: Lambda=-7.85422143D-04 EMin= 2.36824153D-03 Quartic linear search produced a step of -0.08175. Iteration 1 RMS(Cart)= 0.04004143 RMS(Int)= 0.00015771 Iteration 2 RMS(Cart)= 0.00078078 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000733 ClnCor: largest displacement from symmetrization is 1.49D-07 for atom 42. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86508 0.00113 0.00127 0.00118 0.00245 2.86754 R2 2.05510 0.00015 0.00013 0.00016 0.00029 2.05539 R3 2.06512 0.00017 -0.00023 0.00075 0.00051 2.06564 R4 2.06512 0.00017 -0.00023 0.00075 0.00051 2.06564 R5 2.82045 0.00052 0.00293 -0.00334 -0.00040 2.82004 R6 2.29009 0.00926 0.00468 0.00587 0.01055 2.30064 R7 2.64426 0.00201 0.00151 0.00195 0.00346 2.64772 R8 2.63591 0.00176 0.00164 0.00096 0.00260 2.63850 R9 2.61497 -0.00029 0.00264 -0.00437 -0.00173 2.61324 R10 2.04432 0.00039 0.00040 0.00026 0.00066 2.04499 R11 2.62822 0.00661 0.00134 0.01186 0.01321 2.64143 R12 2.04500 0.00014 0.00054 -0.00044 0.00010 2.04510 R13 2.63997 0.00109 0.00125 0.00013 0.00139 2.64136 R14 2.56327 0.00317 0.01228 -0.00692 0.00535 2.56863 R15 2.61887 0.00108 0.00231 -0.00130 0.00101 2.61988 R16 2.03856 0.00160 0.00086 0.00303 0.00390 2.04246 R17 2.04450 0.00042 0.00049 0.00031 0.00080 2.04530 R18 2.69921 -0.00130 0.00561 -0.01138 -0.00578 2.69344 R19 2.87670 -0.00097 0.00103 -0.00495 -0.00391 2.87279 R20 2.06842 0.00088 -0.00044 0.00283 0.00239 2.07081 R21 2.06842 0.00088 -0.00044 0.00283 0.00239 2.07081 R22 2.87670 -0.00097 0.00103 -0.00495 -0.00391 2.87279 R23 2.06179 0.00058 -0.00009 0.00164 0.00156 2.06334 R24 2.06179 0.00058 -0.00009 0.00164 0.00156 2.06334 R25 2.69921 -0.00130 0.00561 -0.01138 -0.00578 2.69344 R26 2.06842 0.00088 -0.00044 0.00283 0.00239 2.07081 R27 2.06842 0.00088 -0.00044 0.00283 0.00239 2.07081 R28 2.56327 0.00317 0.01228 -0.00692 0.00535 2.56863 R29 2.63997 0.00109 0.00125 0.00013 0.00139 2.64136 R30 2.62822 0.00661 0.00134 0.01186 0.01321 2.64143 R31 2.61887 0.00108 0.00231 -0.00130 0.00101 2.61988 R32 2.03856 0.00160 0.00086 0.00303 0.00390 2.04246 R33 2.63591 0.00176 0.00164 0.00096 0.00260 2.63850 R34 2.04450 0.00042 0.00049 0.00031 0.00080 2.04530 R35 2.64426 0.00201 0.00151 0.00195 0.00346 2.64772 R36 2.82045 0.00052 0.00293 -0.00334 -0.00040 2.82004 R37 2.61497 -0.00029 0.00264 -0.00437 -0.00173 2.61324 R38 2.04432 0.00039 0.00040 0.00026 0.00066 2.04499 R39 2.04500 0.00014 0.00054 -0.00044 0.00010 2.04510 R40 2.86508 0.00113 0.00127 0.00118 0.00245 2.86754 R41 2.29009 0.00926 0.00468 0.00587 0.01055 2.30064 R42 2.05510 0.00015 0.00013 0.00016 0.00029 2.05539 R43 2.06512 0.00017 -0.00023 0.00075 0.00051 2.06564 R44 2.06512 0.00017 -0.00023 0.00075 0.00051 2.06564 A1 1.89523 -0.00012 0.00041 -0.00121 -0.00080 1.89443 A2 1.93412 0.00059 -0.00127 0.00493 0.00366 1.93779 A3 1.93412 0.00059 -0.00127 0.00493 0.00366 1.93779 A4 1.90911 -0.00015 0.00024 -0.00052 -0.00028 1.90883 A5 1.90911 -0.00015 0.00024 -0.00052 -0.00028 1.90883 A6 1.88198 -0.00077 0.00166 -0.00770 -0.00604 1.87594 A7 2.08079 -0.00164 0.00099 -0.00700 -0.00601 2.07478 A8 2.09641 0.00072 0.00006 0.00270 0.00276 2.09917 A9 2.10598 0.00092 -0.00105 0.00430 0.00326 2.10924 A10 2.14187 0.00104 -0.00237 0.00726 0.00489 2.14676 A11 2.07450 -0.00046 0.00063 -0.00245 -0.00182 2.07268 A12 2.06681 -0.00058 0.00174 -0.00480 -0.00307 2.06374 A13 2.11207 0.00004 -0.00080 0.00109 0.00028 2.11235 A14 2.09710 0.00036 0.00007 0.00242 0.00250 2.09960 A15 2.07401 -0.00040 0.00073 -0.00351 -0.00278 2.07124 A16 2.09025 0.00084 -0.00064 0.00390 0.00326 2.09351 A17 2.11286 0.00033 -0.00066 0.00364 0.00299 2.11584 A18 2.08007 -0.00117 0.00129 -0.00754 -0.00625 2.07383 A19 2.09728 -0.00185 0.00101 -0.00663 -0.00562 2.09166 A20 2.00286 0.00519 0.00408 0.01296 0.01704 2.01990 A21 2.18305 -0.00334 -0.00508 -0.00633 -0.01142 2.17162 A22 2.08408 0.00032 0.00020 0.00056 0.00077 2.08485 A23 2.11467 -0.00052 -0.00099 -0.00110 -0.00209 2.11258 A24 2.08444 0.00020 0.00079 0.00054 0.00133 2.08576 A25 2.11587 0.00123 -0.00151 0.00589 0.00439 2.12026 A26 2.06667 -0.00070 0.00167 -0.00480 -0.00313 2.06354 A27 2.10064 -0.00052 -0.00016 -0.00109 -0.00125 2.09939 A28 2.08430 -0.00247 -0.00266 -0.00848 -0.01114 2.07316 A29 1.87629 -0.00084 0.00016 -0.00520 -0.00503 1.87126 A30 1.91577 -0.00013 -0.00035 -0.00281 -0.00315 1.91262 A31 1.91577 -0.00013 -0.00035 -0.00281 -0.00315 1.91262 A32 1.93051 0.00089 -0.00028 0.00792 0.00762 1.93813 A33 1.93051 0.00089 -0.00028 0.00792 0.00762 1.93813 A34 1.89506 -0.00067 0.00108 -0.00506 -0.00403 1.89103 A35 1.94102 0.00012 -0.00289 0.00605 0.00316 1.94418 A36 1.90845 0.00010 0.00041 0.00178 0.00218 1.91064 A37 1.90845 0.00010 0.00041 0.00178 0.00218 1.91064 A38 1.90845 0.00010 0.00041 0.00178 0.00218 1.91064 A39 1.90845 0.00010 0.00041 0.00178 0.00218 1.91064 A40 1.88823 -0.00054 0.00131 -0.01372 -0.01240 1.87583 A41 1.87629 -0.00084 0.00016 -0.00520 -0.00503 1.87126 A42 1.93051 0.00089 -0.00028 0.00792 0.00762 1.93813 A43 1.93051 0.00089 -0.00028 0.00792 0.00762 1.93813 A44 1.91577 -0.00013 -0.00035 -0.00281 -0.00315 1.91262 A45 1.91577 -0.00013 -0.00035 -0.00281 -0.00315 1.91262 A46 1.89506 -0.00067 0.00108 -0.00506 -0.00403 1.89103 A47 2.08430 -0.00247 -0.00266 -0.00848 -0.01114 2.07316 A48 2.18305 -0.00334 -0.00508 -0.00633 -0.01142 2.17162 A49 2.00286 0.00519 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2.10924 A68 2.09641 0.00072 0.00006 0.00270 0.00276 2.09917 A69 1.89523 -0.00012 0.00041 -0.00121 -0.00080 1.89443 A70 1.93412 0.00059 -0.00127 0.00493 0.00366 1.93779 A71 1.93412 0.00059 -0.00127 0.00493 0.00366 1.93779 A72 1.90911 -0.00015 0.00024 -0.00052 -0.00028 1.90883 A73 1.90911 -0.00015 0.00024 -0.00052 -0.00028 1.90883 A74 1.88198 -0.00077 0.00166 -0.00770 -0.00604 1.87594 D1 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D2 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D3 -1.04432 0.00010 -0.00022 0.00160 0.00139 -1.04293 D4 2.09728 0.00010 -0.00022 0.00160 0.00139 2.09866 D5 1.04432 -0.00010 0.00022 -0.00160 -0.00139 1.04293 D6 -2.09728 -0.00010 0.00022 -0.00160 -0.00139 -2.09866 D7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 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-3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D50 -1.05015 -0.00017 -0.00050 -0.00202 -0.00253 -1.05268 D51 1.05015 0.00017 0.00050 0.00202 0.00253 1.05268 D52 1.03225 -0.00027 0.00105 -0.00727 -0.00623 1.02602 D53 3.12369 -0.00043 0.00055 -0.00929 -0.00876 3.11493 D54 -1.05919 -0.00010 0.00154 -0.00525 -0.00370 -1.06289 D55 -1.03225 0.00027 -0.00105 0.00727 0.00623 -1.02602 D56 1.05919 0.00010 -0.00154 0.00525 0.00370 1.06289 D57 -3.12369 0.00043 -0.00055 0.00929 0.00876 -3.11493 D58 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D59 1.04080 -0.00049 0.00045 -0.00483 -0.00438 1.03642 D60 -1.04080 0.00049 -0.00045 0.00483 0.00438 -1.03642 D61 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D64 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D65 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D66 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D67 3.14159 -0.00000 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D86 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D87 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D88 -3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D89 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D90 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 D91 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D92 -1.04432 0.00010 -0.00022 0.00160 0.00139 -1.04293 D93 1.04432 -0.00010 0.00022 -0.00160 -0.00139 1.04293 D94 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D95 2.09728 0.00010 -0.00022 0.00160 0.00139 2.09866 D96 -2.09728 -0.00010 0.00022 -0.00160 -0.00139 -2.09866 Item Value Threshold Converged? Maximum Force 0.009257 0.000450 NO RMS Force 0.001440 0.000300 NO Maximum Displacement 0.142827 0.001800 NO RMS Displacement 0.040652 0.001200 NO Predicted change in Energy=-5.126146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426946 0.000000 0.007305 2 6 0 0.284934 0.000000 1.518080 3 6 0 1.518515 0.000000 2.357869 4 6 0 2.810591 0.000000 1.815964 5 6 0 3.926256 0.000000 2.633038 6 6 0 3.773638 -0.000000 4.022468 7 6 0 2.492551 -0.000000 4.581499 8 6 0 1.384931 -0.000000 3.747700 9 1 0 0.386750 -0.000000 4.166107 10 1 0 2.352102 -0.000000 5.653156 11 8 0 4.926357 -0.000000 4.742764 12 6 0 4.846377 -0.000000 6.165824 13 6 0 6.270948 -0.000000 6.696532 14 6 0 6.296446 -0.000000 8.216532 15 8 0 7.664780 -0.000000 8.615480 16 6 0 7.959643 -0.000000 9.942372 17 6 0 7.005554 -0.000000 10.963849 18 6 0 7.422461 -0.000000 12.286056 19 6 0 8.777334 -0.000000 12.623388 20 6 0 9.718939 -0.000000 11.585844 21 6 0 9.320482 -0.000000 10.261626 22 1 0 10.044974 -0.000000 9.457688 23 1 0 10.777740 -0.000000 11.809480 24 6 0 9.157901 -0.000000 14.066350 25 6 0 10.629610 -0.000000 14.436051 26 1 0 10.713846 -0.000000 15.520449 27 1 0 11.135209 -0.881421 14.033177 28 1 0 11.135209 0.881421 14.033178 29 8 0 8.306484 -0.000000 14.936557 30 1 0 6.695255 -0.000000 13.087682 31 1 0 5.948370 -0.000000 10.739047 32 1 0 5.796625 0.888493 8.618513 33 1 0 5.796625 -0.888493 8.618513 34 1 0 6.798249 -0.880409 6.323673 35 1 0 6.798249 0.880409 6.323673 36 1 0 4.300778 0.888493 6.503067 37 1 0 4.300778 -0.888493 6.503067 38 1 0 4.925713 0.000000 2.217960 39 1 0 2.952678 0.000000 0.743171 40 8 0 -0.819311 0.000000 2.030734 41 1 0 -0.567355 0.000000 -0.433578 42 1 0 0.975312 0.881421 -0.335086 43 1 0 0.975312 -0.881421 -0.335086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517435 0.000000 3 C 2.591655 1.492303 0.000000 4 C 2.992157 2.543163 1.401114 0.000000 5 C 4.374888 3.808196 2.423413 1.382866 0.000000 6 C 5.227033 4.294533 2.802939 2.407513 1.397787 7 C 5.018962 3.775992 2.427607 2.783763 2.419093 8 C 3.861125 2.486201 1.396235 2.400856 2.775032 9 H 4.158996 2.649984 2.133218 3.376119 3.857254 10 H 5.965053 4.622990 3.399085 3.864486 3.405741 11 O 6.532172 5.651672 4.159460 3.611458 2.334769 12 C 7.580153 6.512165 5.057191 4.802678 3.650644 13 C 8.882460 7.915094 6.435029 5.982810 4.691435 14 C 10.091701 9.000419 7.559931 7.288242 6.065741 15 O 11.246640 10.238907 8.771217 8.354434 7.054514 16 C 12.467841 11.396045 9.950518 9.620356 8.348328 17 C 12.779825 11.592639 10.206393 10.063872 8.881693 18 C 14.131700 12.918731 11.550994 11.440812 10.266655 19 C 15.129260 13.980298 12.572642 12.345139 11.105857 20 C 14.845999 13.797112 12.345139 11.965610 10.663391 21 C 13.573727 12.573414 11.105857 10.663391 9.343074 22 H 13.483924 12.581564 11.095401 10.522940 9.165946 23 H 15.698097 14.697343 13.231258 12.780682 11.452071 24 C 16.549511 15.368429 13.980298 13.797112 12.573414 25 C 17.671532 16.549511 15.129260 14.845999 13.573727 26 H 18.613917 17.459339 16.056388 15.820061 14.565601 27 H 17.668302 16.587134 15.151585 14.810013 13.516992 28 H 17.668302 16.587134 15.151585 14.810013 13.516992 29 O 16.881045 15.633323 14.293352 14.225147 13.059976 30 H 14.504756 13.226787 11.913333 11.922342 10.815125 31 H 12.068819 10.821309 9.479860 9.458703 8.354419 32 H 10.187040 9.032403 7.634612 7.482012 6.333531 33 H 10.187040 9.032403 7.634612 7.482012 6.333531 34 H 9.014717 8.141997 6.661705 6.082433 4.758598 35 H 9.014717 8.141997 6.661705 6.082433 4.758598 36 H 7.615176 6.462702 5.070805 4.997901 3.988334 37 H 7.615176 6.462702 5.070805 4.997901 3.988334 38 H 5.012574 4.693257 3.410069 2.152985 1.082222 39 H 2.630745 2.778010 2.159646 1.082161 2.125900 40 O 2.376430 1.217444 2.360603 3.636249 4.783636 41 H 1.087664 2.129640 3.484686 4.058443 5.440283 42 H 1.093087 2.165121 2.885131 2.961784 4.277235 43 H 1.093087 2.165121 2.885131 2.961784 4.277235 6 7 8 9 10 6 C 0.000000 7 C 1.397748 0.000000 8 C 2.404459 1.386379 0.000000 9 H 3.389933 2.146381 1.082327 0.000000 10 H 2.163310 1.080821 2.136863 2.464533 0.000000 11 O 1.359260 2.439142 3.678567 4.576087 2.730495 12 C 2.396820 2.837354 4.222433 4.887448 2.546416 13 C 3.658848 4.330085 5.706905 6.405219 4.055365 14 C 4.894358 5.261471 6.640290 7.164528 4.704121 15 O 6.019696 6.559340 7.945552 8.530337 6.082755 16 C 7.250372 7.656895 9.033316 9.524387 7.059879 17 C 7.656895 7.816749 9.146814 9.487774 7.061025 18 C 9.033316 9.146814 10.457309 10.744059 8.348887 19 C 9.950518 10.206393 11.550994 11.913333 9.479860 20 C 9.620356 10.063872 11.440812 11.922342 9.458703 21 C 8.348328 8.881693 10.266655 10.815125 8.354419 22 H 8.298872 8.989789 10.373057 11.012817 8.582234 23 H 10.473538 10.994910 12.378092 12.899373 10.435119 24 C 11.396045 11.592639 12.918731 13.226787 10.821309 25 C 12.467841 12.779825 14.131700 14.504756 12.068819 26 H 13.430191 13.683943 15.020861 15.348289 12.933763 27 H 12.457284 12.837704 14.199855 14.617296 12.171468 28 H 12.457284 12.837704 14.199855 14.617296 12.171468 29 O 11.817954 11.875565 13.156688 13.368799 11.028880 30 H 9.524387 9.487774 10.744059 10.926652 8.610177 31 H 7.059879 7.061025 8.348887 8.610177 6.228918 32 H 5.099562 5.291862 6.631538 7.062584 4.631145 33 H 5.099562 5.291862 6.631538 7.062584 4.631145 34 H 3.901146 4.727507 6.059272 6.821843 4.581805 35 H 3.901146 4.727507 6.059272 6.821843 4.581805 36 H 2.687130 2.784156 4.108970 4.644396 2.304150 37 H 2.687130 2.784156 4.108970 4.644396 2.304150 38 H 2.140917 3.392137 3.857103 4.939380 4.292324 39 H 3.380498 3.865809 3.388956 4.277906 4.946579 40 O 5.006215 4.180291 2.794038 2.452427 4.814540 41 H 6.220978 5.874864 4.614597 4.697598 6.750671 42 H 5.253172 5.220319 4.196884 4.624290 6.207375 43 H 5.253172 5.220319 4.196884 4.624290 6.207375 11 12 13 14 15 11 O 0.000000 12 C 1.425306 0.000000 13 C 2.371736 1.520214 0.000000 14 C 3.734194 2.511594 1.520214 0.000000 15 O 4.743088 3.734194 2.371736 1.425306 0.000000 16 C 6.019696 4.894358 3.658848 2.396820 1.359260 17 C 6.559340 5.261471 4.330085 2.837354 2.439142 18 C 7.945552 6.640290 5.706905 4.222433 3.678567 19 C 8.771217 7.559931 6.435029 5.057191 4.159460 20 C 8.354434 7.288242 5.982810 4.802678 3.611458 21 C 7.054514 6.065741 4.691435 3.650644 2.334769 22 H 6.959220 6.153193 4.676244 3.948662 2.524805 23 H 9.174811 8.187302 6.815675 5.743803 4.460063 24 C 10.238907 9.000419 7.915094 6.512165 5.651672 25 C 11.246640 10.091701 8.882460 7.580153 6.532172 26 H 12.233295 11.042472 9.879314 8.535843 7.548205 27 H 11.208859 10.110468 8.846712 7.617341 6.494015 28 H 11.208859 10.110468 8.846712 7.617341 6.494015 29 O 10.739584 9.428579 8.487722 7.014199 6.353566 30 H 8.530337 7.164528 6.405219 4.887448 4.576087 31 H 6.082755 4.704121 4.055365 2.546416 2.730495 32 H 4.070407 2.776342 2.169888 1.095824 2.068679 33 H 4.070407 2.776342 2.169888 1.095824 2.068679 34 H 2.603531 2.147054 1.091875 2.147054 2.603531 35 H 2.603531 2.147054 1.091875 2.147054 2.603531 36 H 2.068679 1.095824 2.169888 2.776342 4.070407 37 H 2.068679 1.095824 2.169888 2.776342 4.070407 38 H 2.524805 3.948662 4.676244 6.153193 6.959220 39 H 4.460063 5.743803 6.815675 8.187302 9.174811 40 O 6.353566 7.014199 8.487722 9.428579 10.739584 41 H 7.548205 8.535843 9.879314 11.042472 12.233295 42 H 6.494015 7.617341 8.846712 10.110468 11.208859 43 H 6.494015 7.617341 8.846712 10.110468 11.208859 16 17 18 19 20 16 C 0.000000 17 C 1.397748 0.000000 18 C 2.404459 1.386379 0.000000 19 C 2.802939 2.427607 1.396235 0.000000 20 C 2.407513 2.783763 2.400856 1.401114 0.000000 21 C 1.397787 2.419093 2.775032 2.423413 1.382866 22 H 2.140917 3.392137 3.857103 3.410069 2.152985 23 H 3.380498 3.865809 3.388956 2.159646 1.082161 24 C 4.294533 3.775992 2.486201 1.492303 2.543163 25 C 5.227033 5.018962 3.861125 2.591655 2.992157 26 H 6.220978 5.874864 4.614597 3.484686 4.058443 27 H 5.253172 5.220319 4.196884 2.885131 2.961784 28 H 5.253172 5.220319 4.196884 2.885131 2.961784 29 O 5.006215 4.180291 2.794038 2.360603 3.636249 30 H 3.389933 2.146381 1.082327 2.133218 3.376119 31 H 2.163310 1.080821 2.136863 3.399085 3.864486 32 H 2.687130 2.784156 4.108970 5.070805 4.997901 33 H 2.687130 2.784156 4.108970 5.070805 4.997901 34 H 3.901146 4.727507 6.059272 6.661705 6.082433 35 H 3.901146 4.727507 6.059272 6.661705 6.082433 36 H 5.099562 5.291862 6.631538 7.634612 7.482012 37 H 5.099562 5.291862 6.631538 7.634612 7.482012 38 H 8.298872 8.989789 10.373057 11.095401 10.522940 39 H 10.473538 10.994910 12.378092 13.231258 12.780682 40 O 11.817954 11.875565 13.156688 14.293352 14.225147 41 H 13.430191 13.683943 15.020861 16.056388 15.820061 42 H 12.457284 12.837704 14.199855 15.151585 14.810013 43 H 12.457284 12.837704 14.199855 15.151585 14.810013 21 22 23 24 25 21 C 0.000000 22 H 1.082222 0.000000 23 H 2.125900 2.463305 0.000000 24 C 3.808196 4.693257 2.778010 0.000000 25 C 4.374888 5.012574 2.630745 1.517435 0.000000 26 H 5.440283 6.099546 3.711518 2.129640 1.087664 27 H 4.277235 4.785459 2.418577 2.165121 1.093087 28 H 4.277235 4.785459 2.418577 2.165121 1.093087 29 O 4.783636 5.748074 3.985689 1.217444 2.376430 30 H 3.857254 4.939380 4.277906 2.649984 4.158996 31 H 3.405741 4.292324 4.946579 4.622990 5.965053 32 H 3.988334 4.420645 5.981905 6.462702 7.615176 33 H 3.988334 4.420645 5.981905 6.462702 7.615176 34 H 4.758598 4.597651 6.834146 8.141997 9.014717 35 H 4.758598 4.597651 6.834146 8.141997 9.014717 36 H 6.333531 6.520352 8.420123 9.032403 10.187040 37 H 6.333531 6.520352 8.420123 9.032403 10.187040 38 H 9.165946 8.866820 11.235812 12.581564 13.483924 39 H 11.452071 11.235812 13.553406 14.697343 15.698097 40 O 13.059976 13.160256 15.169557 15.633323 16.881045 41 H 14.565601 14.507194 16.691425 17.459339 18.613917 42 H 13.516992 13.376625 15.631858 16.587134 17.668302 43 H 13.516992 13.376625 15.631858 16.587134 17.668302 26 27 28 29 30 26 H 0.000000 27 H 1.779445 0.000000 28 H 1.779445 1.762841 0.000000 29 O 2.477159 3.097528 3.097528 0.000000 30 H 4.697598 4.624290 4.624290 2.452427 0.000000 31 H 6.750671 6.207375 6.207375 4.814540 2.464533 32 H 8.520868 7.807154 7.603888 6.856128 4.644396 33 H 8.520868 7.603888 7.807154 6.856128 4.644396 34 H 10.034326 8.845659 9.019408 8.788155 6.821843 35 H 10.034326 9.019408 8.845659 8.788155 6.821843 36 H 11.100902 10.322045 10.169172 9.378639 7.062584 37 H 11.100902 10.169172 10.322045 9.378639 7.062584 38 H 14.507194 13.376625 13.376625 13.160256 11.012817 39 H 16.691425 15.631858 15.631858 15.169557 12.899373 40 O 17.747847 16.963080 16.963080 15.806340 13.368799 41 H 19.539613 18.628310 18.628310 17.747847 15.348289 42 H 18.628310 17.685534 17.597458 16.963080 14.617296 43 H 18.628310 17.597458 17.685534 16.963080 14.617296 31 32 33 34 35 31 H 0.000000 32 H 2.304150 0.000000 33 H 2.304150 1.776985 0.000000 34 H 4.581805 3.065707 2.503918 0.000000 35 H 4.581805 2.503918 3.065707 1.760819 0.000000 36 H 4.631145 2.590883 3.141711 3.065707 2.503918 37 H 4.631145 3.141711 2.590883 2.503918 3.065707 38 H 8.582234 6.520352 6.520352 4.597651 4.597651 39 H 10.435119 8.420123 8.420123 6.834146 6.834146 40 O 11.028880 9.378639 9.378639 8.788155 8.788155 41 H 12.933763 11.100902 11.100902 10.034326 10.034326 42 H 12.171468 10.169172 10.322045 9.019408 8.845659 43 H 12.171468 10.322045 10.169172 8.845659 9.019408 36 37 38 39 40 36 H 0.000000 37 H 1.776985 0.000000 38 H 4.420645 4.420645 0.000000 39 H 5.981905 5.981905 2.463305 0.000000 40 O 6.856128 6.856128 5.748074 3.985689 0.000000 41 H 8.520868 8.520868 6.099546 3.711518 2.477159 42 H 7.603888 7.807154 4.785459 2.418577 3.097528 43 H 7.807154 7.603888 4.785459 2.418577 3.097528 41 42 43 41 H 0.000000 42 H 1.779445 0.000000 43 H 1.779445 1.762841 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 8.835766 0.152583 2 6 0 0.000000 7.684215 -0.835615 3 6 0 0.000000 6.286321 -0.313253 4 6 0 0.000000 5.982805 1.054592 5 6 0 0.000000 4.671537 1.493791 6 6 0 0.000000 3.625186 0.566991 7 6 0 0.000000 3.908375 -0.801769 8 6 0 0.000000 5.228654 -1.224743 9 1 0 0.000000 5.463326 -2.281322 10 1 0 0.000000 3.114459 -1.535167 11 8 0 0.000000 2.371544 1.092318 12 6 0 0.000000 1.255797 0.205411 13 6 0 -0.000000 0.000000 1.062164 14 6 0 -0.000000 -1.255797 0.205411 15 8 0 -0.000000 -2.371544 1.092318 16 6 0 -0.000000 -3.625186 0.566991 17 6 0 -0.000000 -3.908375 -0.801769 18 6 0 -0.000000 -5.228654 -1.224743 19 6 0 -0.000000 -6.286321 -0.313253 20 6 0 -0.000000 -5.982805 1.054592 21 6 0 -0.000000 -4.671537 1.493791 22 1 0 -0.000000 -4.433410 2.549490 23 1 0 -0.000000 -6.776703 1.789982 24 6 0 -0.000000 -7.684215 -0.835615 25 6 0 -0.000000 -8.835766 0.152583 26 1 0 -0.000000 -9.769806 -0.404716 27 1 0 0.881421 -8.798729 0.798002 28 1 0 -0.881421 -8.798729 0.798002 29 8 0 -0.000000 -7.903170 -2.033208 30 1 0 -0.000000 -5.463326 -2.281322 31 1 0 -0.000000 -3.114459 -1.535167 32 1 0 -0.888493 -1.295441 -0.434775 33 1 0 0.888493 -1.295441 -0.434775 34 1 0 0.880409 0.000000 1.707974 35 1 0 -0.880409 0.000000 1.707974 36 1 0 -0.888493 1.295441 -0.434775 37 1 0 0.888493 1.295441 -0.434775 38 1 0 0.000000 4.433410 2.549490 39 1 0 0.000000 6.776703 1.789982 40 8 0 0.000000 7.903170 -2.033208 41 1 0 0.000000 9.769806 -0.404716 42 1 0 -0.881421 8.798729 0.798002 43 1 0 0.881421 8.798729 0.798002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2756961 0.0510118 0.0491255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1635.6935797352 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 741 RedAO= T EigKep= 1.54D-06 NBF= 264 108 116 253 NBsUse= 737 1.00D-06 EigRej= 7.51D-07 NBFU= 262 108 116 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/420165/Gau-1531.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 (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (B1) (A2) Virtual (B1) (A2) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B1) (B2) (A1) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -1037.27194381 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000338120 -0.000000000 0.000245483 2 6 0.000703121 0.000000000 0.000024672 3 6 -0.000998321 0.000000000 -0.000242501 4 6 0.000757754 -0.000000000 0.000250163 5 6 -0.000891789 0.000000000 -0.000849489 6 6 0.000956962 0.000000000 0.000075202 7 6 -0.000515219 -0.000000000 0.000083238 8 6 -0.000022784 -0.000000000 0.000105247 9 1 -0.000189150 -0.000000000 0.000043420 10 1 -0.000193564 0.000000000 -0.000161248 11 8 -0.000321354 0.000000000 -0.000963668 12 6 0.001307552 0.000000000 0.000264746 13 6 -0.001397436 -0.000000000 0.000988137 14 6 0.000186246 0.000000000 -0.001321021 15 8 0.000801437 -0.000000000 0.000624198 16 6 0.000248087 0.000000000 -0.000927300 17 6 -0.000250217 -0.000000000 0.000458007 18 6 -0.000106822 -0.000000000 -0.000013601 19 6 -0.000104141 -0.000000000 0.001022059 20 6 0.000016728 0.000000000 -0.000797805 21 6 0.000503643 -0.000000000 0.001123949 22 1 -0.000001308 0.000000000 -0.000318180 23 1 0.000181649 0.000000000 -0.000106129 24 6 0.000211113 0.000000000 -0.000671133 25 6 -0.000344150 -0.000000000 0.000236955 26 1 0.000177037 -0.000000000 0.000098174 27 1 -0.000016573 0.000000555 -0.000040682 28 1 -0.000016573 -0.000000555 -0.000040682 29 8 -0.000035828 -0.000000000 0.000214750 30 1 -0.000103987 -0.000000000 0.000163859 31 1 0.000087505 -0.000000000 0.000236244 32 1 -0.000341608 0.000004127 -0.000072829 33 1 -0.000341608 -0.000004127 -0.000072829 34 1 0.000102135 -0.000123741 -0.000072220 35 1 0.000102135 0.000123741 -0.000072220 36 1 -0.000045206 0.000004127 0.000346347 37 1 -0.000045206 -0.000004127 0.000346347 38 1 0.000299547 -0.000000000 0.000107294 39 1 0.000160609 0.000000000 -0.000135884 40 8 -0.000214411 -0.000000000 -0.000037804 41 1 -0.000033547 0.000000000 -0.000199637 42 1 0.000032831 -0.000000555 0.000029186 43 1 0.000032831 0.000000555 0.000029186 ------------------------------------------------------------------- Cartesian Forces: Max 0.001397436 RMS 0.000393244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049208 RMS 0.000339805 Search for a local minimum. Step number 4 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.75D-04 DEPred=-5.13D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 1.4270D+00 1.8259D-01 Trust test= 9.26D-01 RLast= 6.09D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01275 0.01275 0.01515 Eigenvalues --- 0.01515 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03578 0.04651 0.05167 0.05167 0.05598 Eigenvalues --- 0.05672 0.06968 0.06991 0.07196 0.07196 Eigenvalues --- 0.08035 0.10861 0.10897 0.11996 0.13443 Eigenvalues --- 0.13443 0.15323 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.16087 Eigenvalues --- 0.20968 0.21956 0.22000 0.22000 0.22208 Eigenvalues --- 0.22748 0.22962 0.23044 0.24000 0.24726 Eigenvalues --- 0.24987 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25490 0.28254 0.28513 Eigenvalues --- 0.28519 0.28519 0.28519 0.28875 0.29515 Eigenvalues --- 0.31971 0.32377 0.32377 0.34514 0.34670 Eigenvalues --- 0.34809 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34935 0.36445 0.38233 Eigenvalues --- 0.38558 0.38685 0.38841 0.40840 0.41783 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.43041 Eigenvalues --- 0.48988 0.74643 0.76328 RFO step: Lambda=-6.91992574D-05 EMin= 2.36824153D-03 Quartic linear search produced a step of -0.05449. Iteration 1 RMS(Cart)= 0.02018033 RMS(Int)= 0.00003074 Iteration 2 RMS(Cart)= 0.00010242 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 3.22D-07 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86754 -0.00013 -0.00013 -0.00054 -0.00067 2.86686 R2 2.05539 0.00011 -0.00002 0.00029 0.00028 2.05566 R3 2.06564 0.00001 -0.00003 0.00010 0.00007 2.06570 R4 2.06564 0.00001 -0.00003 0.00010 0.00007 2.06570 R5 2.82004 -0.00020 0.00002 -0.00138 -0.00136 2.81869 R6 2.30064 0.00018 -0.00057 0.00107 0.00050 2.30113 R7 2.64772 0.00064 -0.00019 0.00148 0.00129 2.64901 R8 2.63850 0.00022 -0.00014 0.00038 0.00024 2.63874 R9 2.61324 -0.00033 0.00009 -0.00148 -0.00138 2.61186 R10 2.04499 0.00016 -0.00004 0.00035 0.00032 2.04530 R11 2.64143 0.00050 -0.00072 0.00205 0.00133 2.64276 R12 2.04510 0.00024 -0.00001 0.00056 0.00055 2.04565 R13 2.64136 0.00092 -0.00008 0.00175 0.00167 2.64304 R14 2.56863 0.00072 -0.00029 0.00208 0.00178 2.57041 R15 2.61988 0.00035 -0.00005 0.00043 0.00037 2.62025 R16 2.04246 -0.00013 -0.00021 0.00004 -0.00017 2.04228 R17 2.04530 0.00019 -0.00004 0.00050 0.00046 2.04576 R18 2.69344 0.00155 0.00031 0.00321 0.00353 2.69696 R19 2.87279 -0.00019 0.00021 -0.00138 -0.00117 2.87162 R20 2.07081 0.00013 -0.00013 0.00065 0.00052 2.07133 R21 2.07081 0.00013 -0.00013 0.00065 0.00052 2.07133 R22 2.87279 -0.00019 0.00021 -0.00138 -0.00117 2.87162 R23 2.06334 0.00017 -0.00008 0.00066 0.00058 2.06392 R24 2.06334 0.00017 -0.00008 0.00066 0.00058 2.06392 R25 2.69344 0.00155 0.00031 0.00321 0.00353 2.69696 R26 2.07081 0.00013 -0.00013 0.00065 0.00052 2.07133 R27 2.07081 0.00013 -0.00013 0.00065 0.00052 2.07133 R28 2.56863 0.00072 -0.00029 0.00208 0.00178 2.57041 R29 2.64136 0.00092 -0.00008 0.00175 0.00167 2.64304 R30 2.64143 0.00050 -0.00072 0.00205 0.00133 2.64276 R31 2.61988 0.00035 -0.00005 0.00043 0.00037 2.62025 R32 2.04246 -0.00013 -0.00021 0.00004 -0.00017 2.04228 R33 2.63850 0.00022 -0.00014 0.00038 0.00024 2.63874 R34 2.04530 0.00019 -0.00004 0.00050 0.00046 2.04576 R35 2.64772 0.00064 -0.00019 0.00148 0.00129 2.64901 R36 2.82004 -0.00020 0.00002 -0.00138 -0.00136 2.81869 R37 2.61324 -0.00033 0.00009 -0.00148 -0.00138 2.61186 R38 2.04499 0.00016 -0.00004 0.00035 0.00032 2.04530 R39 2.04510 0.00024 -0.00001 0.00056 0.00055 2.04565 R40 2.86754 -0.00013 -0.00013 -0.00054 -0.00067 2.86686 R41 2.30064 0.00018 -0.00057 0.00107 0.00050 2.30113 R42 2.05539 0.00011 -0.00002 0.00029 0.00028 2.05566 R43 2.06564 0.00001 -0.00003 0.00010 0.00007 2.06570 R44 2.06564 0.00001 -0.00003 0.00010 0.00007 2.06570 A1 1.89443 0.00029 0.00004 0.00166 0.00170 1.89613 A2 1.93779 -0.00009 -0.00020 -0.00021 -0.00041 1.93738 A3 1.93779 -0.00009 -0.00020 -0.00021 -0.00041 1.93738 A4 1.90883 -0.00006 0.00002 -0.00004 -0.00003 1.90880 A5 1.90883 -0.00006 0.00002 -0.00004 -0.00003 1.90880 A6 1.87594 0.00001 0.00033 -0.00118 -0.00085 1.87509 A7 2.07478 0.00017 0.00033 -0.00001 0.00032 2.07509 A8 2.09917 -0.00023 -0.00015 -0.00044 -0.00059 2.09858 A9 2.10924 0.00006 -0.00018 0.00045 0.00027 2.10951 A10 2.14676 0.00013 -0.00027 0.00119 0.00093 2.14769 A11 2.07268 0.00010 0.00010 0.00003 0.00013 2.07281 A12 2.06374 -0.00023 0.00017 -0.00123 -0.00106 2.06268 A13 2.11235 0.00016 -0.00002 0.00054 0.00052 2.11287 A14 2.09960 0.00006 -0.00014 0.00102 0.00089 2.10049 A15 2.07124 -0.00023 0.00015 -0.00156 -0.00141 2.06982 A16 2.09351 0.00039 -0.00018 0.00153 0.00135 2.09486 A17 2.11584 0.00002 -0.00016 0.00104 0.00088 2.11672 A18 2.07383 -0.00041 0.00034 -0.00257 -0.00223 2.07160 A19 2.09166 -0.00058 0.00031 -0.00239 -0.00209 2.08958 A20 2.01990 -0.00036 -0.00093 0.00053 -0.00040 2.01949 A21 2.17162 0.00093 0.00062 0.00187 0.00249 2.17411 A22 2.08485 0.00017 -0.00004 0.00079 0.00075 2.08560 A23 2.11258 0.00013 0.00011 0.00062 0.00073 2.11331 A24 2.08576 -0.00030 -0.00007 -0.00141 -0.00148 2.08428 A25 2.12026 0.00008 -0.00024 0.00076 0.00052 2.12078 A26 2.06354 -0.00007 0.00017 -0.00069 -0.00052 2.06302 A27 2.09939 -0.00001 0.00007 -0.00007 -0.00000 2.09939 A28 2.07316 0.00205 0.00061 0.00498 0.00558 2.07874 A29 1.87126 0.00036 0.00027 0.00087 0.00114 1.87241 A30 1.91262 0.00007 0.00017 0.00130 0.00148 1.91410 A31 1.91262 0.00007 0.00017 0.00130 0.00148 1.91410 A32 1.93813 -0.00023 -0.00042 -0.00053 -0.00095 1.93718 A33 1.93813 -0.00023 -0.00042 -0.00053 -0.00095 1.93718 A34 1.89103 -0.00002 0.00022 -0.00231 -0.00209 1.88894 A35 1.94418 0.00084 -0.00017 0.00390 0.00373 1.94791 A36 1.91064 -0.00025 -0.00012 -0.00042 -0.00054 1.91010 A37 1.91064 -0.00025 -0.00012 -0.00042 -0.00054 1.91010 A38 1.91064 -0.00025 -0.00012 -0.00042 -0.00054 1.91010 A39 1.91064 -0.00025 -0.00012 -0.00042 -0.00054 1.91010 A40 1.87583 0.00012 0.00068 -0.00247 -0.00180 1.87404 A41 1.87126 0.00036 0.00027 0.00087 0.00114 1.87241 A42 1.93813 -0.00023 -0.00042 -0.00053 -0.00095 1.93718 A43 1.93813 -0.00023 -0.00042 -0.00053 -0.00095 1.93718 A44 1.91262 0.00007 0.00017 0.00130 0.00148 1.91410 A45 1.91262 0.00007 0.00017 0.00130 0.00148 1.91410 A46 1.89103 -0.00002 0.00022 -0.00231 -0.00209 1.88894 A47 2.07316 0.00205 0.00061 0.00498 0.00558 2.07874 A48 2.17162 0.00093 0.00062 0.00187 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0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D86 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D87 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D88 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D89 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D90 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D91 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D92 -1.04293 0.00006 -0.00008 0.00088 0.00080 -1.04213 D93 1.04293 -0.00006 0.00008 -0.00088 -0.00080 1.04213 D94 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D95 2.09866 0.00006 -0.00008 0.00088 0.00080 2.09946 D96 -2.09866 -0.00006 0.00008 -0.00088 -0.00080 -2.09946 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.071439 0.001800 NO RMS Displacement 0.020221 0.001200 NO Predicted change in Energy=-3.619387D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442515 0.000000 -0.016881 2 6 0 0.289453 0.000000 1.492456 3 6 0 1.515980 0.000000 2.341256 4 6 0 2.813288 0.000000 1.810200 5 6 0 3.921747 0.000000 2.635801 6 6 0 3.759735 -0.000000 4.024874 7 6 0 2.472968 -0.000000 4.572970 8 6 0 1.371932 -0.000000 3.730168 9 1 0 0.370195 -0.000000 4.140627 10 1 0 2.322330 -0.000000 5.643149 11 8 0 4.908688 -0.000000 4.752926 12 6 0 4.827577 -0.000000 6.177791 13 6 0 6.250576 -0.000000 6.710937 14 6 0 6.278897 -0.000000 8.230268 15 8 0 7.649310 -0.000000 8.628751 16 6 0 7.952739 -0.000000 9.954678 17 6 0 7.007068 -0.000000 10.985155 18 6 0 7.434657 -0.000000 12.304156 19 6 0 8.792151 -0.000000 12.631317 20 6 0 9.725272 -0.000000 11.585222 21 6 0 9.316375 -0.000000 10.264956 22 1 0 10.033849 -0.000000 9.454360 23 1 0 10.786307 -0.000000 11.798854 24 6 0 9.183566 -0.000000 14.070631 25 6 0 10.657603 -0.000000 14.429435 26 1 0 10.751650 -0.000000 15.513172 27 1 0 11.160029 -0.881176 14.021984 28 1 0 11.160029 0.881176 14.021984 29 8 0 8.338892 -0.000000 14.947751 30 1 0 6.713760 -0.000000 13.111783 31 1 0 5.947881 -0.000000 10.770451 32 1 0 5.777758 0.888047 8.632347 33 1 0 5.777758 -0.888047 8.632347 34 1 0 6.778671 -0.880076 6.337517 35 1 0 6.778671 0.880076 6.337517 36 1 0 4.281447 0.888047 6.516243 37 1 0 4.281447 -0.888047 6.516243 38 1 0 4.925143 0.000000 2.229558 39 1 0 2.965552 0.000000 0.738636 40 8 0 -0.819061 0.000000 1.996448 41 1 0 -0.547893 0.000000 -0.466795 42 1 0 0.994139 0.881176 -0.354756 43 1 0 0.994139 -0.881176 -0.354756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517078 0.000000 3 C 2.590973 1.491586 0.000000 4 C 2.993124 2.543758 1.401795 0.000000 5 C 4.375132 3.807991 2.423731 1.382135 0.000000 6 C 5.228741 4.296044 2.805175 2.408431 1.398490 7 C 5.018911 3.775884 2.428244 2.783651 2.419005 8 C 3.860595 2.485783 1.396362 2.400788 2.774743 9 H 4.158137 2.649401 2.133203 3.376328 3.857204 10 H 5.964029 4.621779 3.398925 3.864264 3.406212 11 O 6.534353 5.654025 4.162526 3.612525 2.335867 12 C 7.589647 6.522801 5.068104 4.809700 3.655985 13 C 8.888032 7.922596 6.442865 5.985997 4.693632 14 C 10.103407 9.015073 7.574024 7.295733 6.070768 15 O 11.255436 10.251546 8.783526 8.359410 7.057632 16 C 12.483408 11.416443 9.969758 9.630497 8.355529 17 C 12.811642 11.629174 10.240558 10.087992 8.901176 18 C 14.166792 12.959428 11.588360 11.466479 10.286769 19 C 15.155637 14.013211 12.602699 12.362984 11.118956 20 C 14.858613 13.816606 12.362984 11.971907 10.666444 21 C 13.581663 12.587377 11.118956 10.666444 9.343769 22 H 13.479544 12.583527 11.097312 10.515212 9.156994 23 H 15.703683 14.710737 13.243305 12.780541 11.449181 24 C 16.579022 15.405055 14.013211 13.816606 12.587377 25 C 17.693052 16.579022 15.155637 14.858613 13.581663 26 H 18.640301 17.493943 16.087168 15.836320 14.576497 27 H 17.684211 16.611290 15.173119 14.817969 13.520886 28 H 17.684211 16.611290 15.173119 14.817969 13.520886 29 O 16.920195 15.679236 14.334428 14.252282 13.080340 30 H 14.549582 13.277066 11.959145 11.955729 10.841657 31 H 12.110970 10.867336 9.523291 9.492722 8.383183 32 H 10.201108 9.049208 7.650438 7.491221 6.339714 33 H 10.201108 9.049208 7.650438 7.491221 6.339714 34 H 9.016640 8.146109 6.666375 6.082384 4.758072 35 H 9.016640 8.146109 6.666375 6.082384 4.758072 36 H 7.629400 6.477892 5.085956 5.009088 3.996980 37 H 7.629400 6.477892 5.085956 5.009088 3.996980 38 H 5.014025 4.693926 3.410993 2.153089 1.082514 39 H 2.633728 2.780243 2.160938 1.082328 2.124510 40 O 2.375935 1.217708 2.360362 3.637121 4.783726 41 H 1.087810 2.130684 3.484928 4.059833 5.440936 42 H 1.093124 2.164543 2.883968 2.961893 4.276773 43 H 1.093124 2.164543 2.883968 2.961893 4.276773 6 7 8 9 10 6 C 0.000000 7 C 1.398634 0.000000 8 C 2.405920 1.386576 0.000000 9 H 3.391515 2.146759 1.082568 0.000000 10 H 2.164473 1.080729 2.136060 2.463413 0.000000 11 O 1.360203 2.442359 3.681668 4.579610 2.735277 12 C 2.403193 2.849498 4.234660 4.900846 2.561661 13 C 3.663225 4.340648 5.717180 6.417583 4.070784 14 C 4.902195 5.278345 6.658018 7.185953 4.727326 15 O 6.026979 6.576008 7.962511 8.551536 6.106597 16 C 7.262497 7.680539 9.058231 9.555008 7.091600 17 C 7.680539 7.853292 9.186381 9.533921 7.105195 18 C 9.058231 9.186381 10.500947 10.795824 8.396719 19 C 9.969758 10.240558 11.588360 11.959145 9.523291 20 C 9.630497 10.087992 11.466479 11.955729 9.492722 21 C 8.355529 8.901176 10.286769 10.841657 8.383183 22 H 8.297218 8.999716 10.382445 11.028235 8.601910 23 H 10.478907 11.014764 12.398958 12.928412 10.465735 24 C 11.416443 11.629174 12.959428 13.277066 10.867336 25 C 12.483408 12.811642 14.166792 14.549582 12.110970 26 H 13.448712 13.719497 15.060487 15.398356 12.979629 27 H 12.469283 12.865666 14.230418 14.657360 12.210089 28 H 12.469283 12.865666 14.230418 14.657360 12.210089 29 O 11.843898 11.918270 13.205025 13.427363 11.080372 30 H 9.555008 9.533921 10.795824 10.987377 8.664015 31 H 7.091600 7.105195 8.396719 8.664015 6.279638 32 H 5.107823 5.309314 6.650661 7.085613 4.654451 33 H 5.107823 5.309314 6.650661 7.085613 4.654451 34 H 3.903438 4.735741 6.066764 6.831502 4.595177 35 H 3.903438 4.735741 6.066764 6.831502 4.595177 36 H 2.695873 2.799203 4.125060 4.661552 2.321435 37 H 2.695873 2.799203 4.125060 4.661552 2.321435 38 H 2.140406 3.391864 3.857089 4.939608 4.292696 39 H 3.380842 3.865845 3.389526 4.278951 4.946512 40 O 5.007982 4.180421 2.793965 2.451904 4.813187 41 H 6.223403 5.875783 4.615217 4.698002 6.750525 42 H 5.254156 5.219759 4.195927 4.623228 6.206080 43 H 5.254156 5.219759 4.195927 4.623228 6.206080 11 12 13 14 15 11 O 0.000000 12 C 1.427172 0.000000 13 C 2.373703 1.519595 0.000000 14 C 3.737563 2.513760 1.519595 0.000000 15 O 4.746896 3.737563 2.373703 1.427172 0.000000 16 C 6.026979 4.902195 3.663225 2.403193 1.360203 17 C 6.576008 5.278345 4.340648 2.849498 2.442359 18 C 7.962511 6.658018 5.717180 4.234660 3.681668 19 C 8.783526 7.574024 6.442865 5.068104 4.162526 20 C 8.359410 7.295733 5.985997 4.809700 3.612525 21 C 7.057632 6.070768 4.693632 3.655985 2.335867 22 H 6.954908 6.151517 4.673278 3.949438 2.523422 23 H 9.175593 8.191631 6.816140 5.749048 4.459855 24 C 10.251546 9.015073 7.922596 6.522801 5.654025 25 C 11.255436 10.103407 8.888032 7.589647 6.534353 26 H 12.244308 11.056399 9.886304 8.546707 7.551144 27 H 11.214774 10.119673 8.850458 7.625345 6.495274 28 H 11.214774 10.119673 8.850458 7.625345 6.495274 29 O 10.756428 9.446773 8.497422 7.026248 6.356515 30 H 8.551536 7.185953 6.417583 4.900846 4.579610 31 H 6.106597 4.727326 4.070784 2.561661 2.735277 32 H 4.073551 2.777826 2.168871 1.096100 2.071556 33 H 4.073551 2.777826 2.168871 1.096100 2.071556 34 H 2.604284 2.146349 1.092181 2.146349 2.604284 35 H 2.604284 2.146349 1.092181 2.146349 2.604284 36 H 2.071556 1.096100 2.168871 2.777826 4.073551 37 H 2.071556 1.096100 2.168871 2.777826 4.073551 38 H 2.523422 3.949438 4.673278 6.151517 6.954908 39 H 4.459855 5.749048 6.816140 8.191631 9.175593 40 O 6.356515 7.026248 8.497422 9.446773 10.756428 41 H 7.551144 8.546707 9.886304 11.056399 12.244308 42 H 6.495274 7.625345 8.850458 10.119673 11.214774 43 H 6.495274 7.625345 8.850458 10.119673 11.214774 16 17 18 19 20 16 C 0.000000 17 C 1.398634 0.000000 18 C 2.405920 1.386576 0.000000 19 C 2.805175 2.428244 1.396362 0.000000 20 C 2.408431 2.783651 2.400788 1.401795 0.000000 21 C 1.398490 2.419005 2.774743 2.423731 1.382135 22 H 2.140406 3.391864 3.857089 3.410993 2.153089 23 H 3.380842 3.865845 3.389526 2.160938 1.082328 24 C 4.296044 3.775884 2.485783 1.491586 2.543758 25 C 5.228741 5.018911 3.860595 2.590973 2.993124 26 H 6.223403 5.875783 4.615217 3.484928 4.059833 27 H 5.254156 5.219759 4.195927 2.883968 2.961893 28 H 5.254156 5.219759 4.195927 2.883968 2.961893 29 O 5.007982 4.180421 2.793965 2.360362 3.637121 30 H 3.391515 2.146759 1.082568 2.133203 3.376328 31 H 2.164473 1.080729 2.136060 3.398925 3.864264 32 H 2.695873 2.799203 4.125060 5.085956 5.009088 33 H 2.695873 2.799203 4.125060 5.085956 5.009088 34 H 3.903438 4.735741 6.066764 6.666375 6.082384 35 H 3.903438 4.735741 6.066764 6.666375 6.082384 36 H 5.107823 5.309314 6.650661 7.650438 7.491221 37 H 5.107823 5.309314 6.650661 7.650438 7.491221 38 H 8.297218 8.999716 10.382445 11.097312 10.515212 39 H 10.478907 11.014764 12.398958 13.243305 12.780541 40 O 11.843898 11.918270 13.205025 14.334428 14.252282 41 H 13.448712 13.719497 15.060487 16.087168 15.836320 42 H 12.469283 12.865666 14.230418 15.173119 14.817969 43 H 12.469283 12.865666 14.230418 15.173119 14.817969 21 22 23 24 25 21 C 0.000000 22 H 1.082514 0.000000 23 H 2.124510 2.462285 0.000000 24 C 3.807991 4.693926 2.780243 0.000000 25 C 4.375132 5.014025 2.633728 1.517078 0.000000 26 H 5.440936 6.101184 3.714479 2.130684 1.087810 27 H 4.276773 4.786225 2.420423 2.164543 1.093124 28 H 4.276773 4.786225 2.420423 2.164543 1.093124 29 O 4.783726 5.748932 3.988156 1.217708 2.375935 30 H 3.857204 4.939608 4.278951 2.649401 4.158137 31 H 3.406212 4.292696 4.946512 4.621779 5.964029 32 H 3.996980 4.424776 5.991741 6.477892 7.629400 33 H 3.996980 4.424776 5.991741 6.477892 7.629400 34 H 4.758072 4.591887 6.830951 8.146109 9.016640 35 H 4.758072 4.591887 6.830951 8.146109 9.016640 36 H 6.339714 6.520068 8.426613 9.049208 10.201108 37 H 6.339714 6.520068 8.426613 9.049208 10.201108 38 H 9.156994 8.848539 11.221616 12.583527 13.479544 39 H 11.449181 11.221616 13.545946 14.710737 15.703683 40 O 13.080340 13.168375 15.191173 15.679236 16.920195 41 H 14.576497 14.505260 16.700606 17.493943 18.640301 42 H 13.520886 13.368305 15.632443 16.611290 17.684211 43 H 13.520886 13.368305 15.632443 16.611290 17.684211 26 27 28 29 30 26 H 0.000000 27 H 1.779575 0.000000 28 H 1.779575 1.762353 0.000000 29 O 2.478124 3.097148 3.097148 0.000000 30 H 4.698002 4.623228 4.623228 2.451904 0.000000 31 H 6.750525 6.206080 6.206080 4.813187 2.463413 32 H 8.536625 7.819666 7.616894 6.872580 4.661552 33 H 8.536625 7.616894 7.819666 6.872580 4.661552 34 H 10.037516 8.845752 9.019387 8.794598 6.831502 35 H 10.037516 9.019387 8.845752 8.794598 6.831502 36 H 11.117413 10.333498 10.180917 9.399032 7.085613 37 H 11.117413 10.180917 10.333498 9.399032 7.085613 38 H 14.505260 13.368305 13.368305 13.168375 11.028235 39 H 16.700606 15.632443 15.632443 15.191173 12.928412 40 O 17.792784 16.996723 16.996723 15.862041 13.427363 41 H 19.571382 18.648770 18.648770 17.792784 15.398356 42 H 18.648770 17.695815 17.607838 16.996723 14.657360 43 H 18.648770 17.607838 17.695815 16.996723 14.657360 31 32 33 34 35 31 H 0.000000 32 H 2.321435 0.000000 33 H 2.321435 1.776094 0.000000 34 H 4.595177 3.065017 2.503624 0.000000 35 H 4.595177 2.503624 3.065017 1.760152 0.000000 36 H 4.654451 2.591687 3.141871 3.065017 2.503624 37 H 4.654451 3.141871 2.591687 2.503624 3.065017 38 H 8.601910 6.520068 6.520068 4.591887 4.591887 39 H 10.465735 8.426613 8.426613 6.830951 6.830951 40 O 11.080372 9.399032 9.399032 8.794598 8.794598 41 H 12.979629 11.117413 11.117413 10.037516 10.037516 42 H 12.210089 10.180917 10.333498 9.019387 8.845752 43 H 12.210089 10.333498 10.180917 8.845752 9.019387 36 37 38 39 40 36 H 0.000000 37 H 1.776094 0.000000 38 H 4.424776 4.424776 0.000000 39 H 5.991741 5.991741 2.462285 0.000000 40 O 6.872580 6.872580 5.748932 3.988156 0.000000 41 H 8.536625 8.536625 6.101184 3.714479 2.478124 42 H 7.616894 7.819666 4.786225 2.420423 3.097148 43 H 7.819666 7.616894 4.786225 2.420423 3.097148 41 42 43 41 H 0.000000 42 H 1.779575 0.000000 43 H 1.779575 1.762353 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 8.846526 0.179651 2 6 0 0.000000 7.702527 -0.816739 3 6 0 0.000000 6.301349 -0.305339 4 6 0 0.000000 5.985954 1.060514 5 6 0 0.000000 4.671885 1.488906 6 6 0 0.000000 3.631249 0.554642 7 6 0 0.000000 3.926646 -0.812442 8 6 0 0.000000 5.250474 -1.224842 9 1 0 0.000000 5.493689 -2.279735 10 1 0 0.000000 3.139819 -1.553305 11 8 0 -0.000000 2.373448 1.072417 12 6 0 0.000000 1.256880 0.183544 13 6 0 -0.000000 0.000000 1.037606 14 6 0 -0.000000 -1.256880 0.183544 15 8 0 -0.000000 -2.373448 1.072417 16 6 0 -0.000000 -3.631249 0.554642 17 6 0 -0.000000 -3.926646 -0.812442 18 6 0 -0.000000 -5.250474 -1.224842 19 6 0 -0.000000 -6.301349 -0.305339 20 6 0 -0.000000 -5.985954 1.060514 21 6 0 -0.000000 -4.671885 1.488906 22 1 0 -0.000000 -4.424269 2.542720 23 1 0 -0.000000 -6.772973 1.803505 24 6 0 -0.000000 -7.702527 -0.816739 25 6 0 -0.000000 -8.846526 0.179651 26 1 0 -0.000000 -9.785691 -0.369255 27 1 0 0.881176 -8.803919 0.825123 28 1 0 -0.881176 -8.803919 0.825123 29 8 0 -0.000000 -7.931021 -2.012817 30 1 0 -0.000000 -5.493689 -2.279735 31 1 0 -0.000000 -3.139819 -1.553305 32 1 0 -0.888047 -1.295844 -0.457775 33 1 0 0.888047 -1.295844 -0.457775 34 1 0 0.880076 0.000000 1.684388 35 1 0 -0.880076 -0.000000 1.684388 36 1 0 -0.888047 1.295844 -0.457775 37 1 0 0.888047 1.295844 -0.457775 38 1 0 0.000000 4.424269 2.542720 39 1 0 0.000000 6.772973 1.803505 40 8 0 0.000000 7.931021 -2.012817 41 1 0 0.000000 9.785691 -0.369255 42 1 0 -0.881176 8.803919 0.825123 43 1 0 0.881176 8.803919 0.825123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2929580 0.0507913 0.0489460 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1634.3906101616 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 741 RedAO= T EigKep= 1.54D-06 NBF= 264 108 116 253 NBsUse= 737 1.00D-06 EigRej= 7.55D-07 NBFU= 262 108 116 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/420165/Gau-1531.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 (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RB3LYP) = -1037.27197545 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000125742 -0.000000000 0.000015235 2 6 0.000063278 0.000000000 -0.000070483 3 6 -0.000233313 -0.000000000 0.000010634 4 6 0.000082198 0.000000000 -0.000082196 5 6 0.000024600 -0.000000000 0.000108318 6 6 0.000448818 -0.000000000 0.000450339 7 6 0.000209591 -0.000000000 0.000066333 8 6 -0.000013653 -0.000000000 0.000031381 9 1 -0.000016822 -0.000000000 0.000031099 10 1 0.000019118 -0.000000000 0.000078176 11 8 -0.000494735 0.000000000 -0.000426369 12 6 0.000000052 0.000000000 -0.000027256 13 6 -0.000106906 -0.000000000 0.000075594 14 6 0.000025715 -0.000000000 0.000009037 15 8 0.000237073 -0.000000000 0.000608564 16 6 -0.000274977 0.000000000 -0.000573263 17 6 0.000007324 0.000000000 -0.000219715 18 6 -0.000034137 -0.000000000 0.000002412 19 6 -0.000087797 -0.000000000 0.000216425 20 6 0.000104895 0.000000000 -0.000050099 21 6 -0.000093924 0.000000000 -0.000059299 22 1 0.000011593 0.000000000 -0.000080102 23 1 0.000059234 -0.000000000 0.000021716 24 6 0.000087545 0.000000000 -0.000036165 25 6 -0.000056278 -0.000000000 0.000113472 26 1 0.000051453 0.000000000 -0.000014772 27 1 -0.000009575 -0.000017310 -0.000006452 28 1 -0.000009575 0.000017310 -0.000006452 29 8 0.000045559 0.000000000 -0.000033593 30 1 -0.000034928 -0.000000000 0.000005493 31 1 -0.000067333 0.000000000 -0.000044083 32 1 0.000028292 -0.000025430 0.000043627 33 1 0.000028292 0.000025430 0.000043627 34 1 0.000013045 -0.000043356 -0.000009224 35 1 0.000013045 0.000043356 -0.000009224 36 1 -0.000031701 -0.000025430 -0.000041217 37 1 -0.000031701 0.000025430 -0.000041217 38 1 0.000079385 0.000000000 0.000015771 39 1 -0.000000729 0.000000000 -0.000063085 40 8 0.000046858 0.000000000 -0.000031756 41 1 0.000031079 0.000000000 -0.000043587 42 1 0.000002892 0.000017310 0.000011178 43 1 0.000002892 -0.000017310 0.000011178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608564 RMS 0.000126310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812342 RMS 0.000099568 Search for a local minimum. Step number 5 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.16D-05 DEPred=-3.62D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.4270D+00 5.2101D-02 Trust test= 8.74D-01 RLast= 1.74D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01275 0.01275 0.01514 Eigenvalues --- 0.01514 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03555 0.04567 0.05156 0.05156 0.05609 Eigenvalues --- 0.05622 0.06932 0.06996 0.07184 0.07184 Eigenvalues --- 0.08073 0.10858 0.10864 0.12025 0.13450 Eigenvalues --- 0.13450 0.14866 0.15903 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16033 0.16079 Eigenvalues --- 0.20232 0.21954 0.21984 0.22000 0.22237 Eigenvalues --- 0.22717 0.22960 0.23038 0.24000 0.24685 Eigenvalues --- 0.24975 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25046 0.25449 0.28124 0.28476 Eigenvalues --- 0.28519 0.28519 0.28519 0.28993 0.29545 Eigenvalues --- 0.32377 0.32377 0.32462 0.34613 0.34748 Eigenvalues --- 0.34810 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34860 0.35114 0.37273 0.38230 Eigenvalues --- 0.38413 0.38690 0.40354 0.41722 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.41984 0.45071 Eigenvalues --- 0.50816 0.74643 0.76330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-5.62587373D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01258 -0.01258 Iteration 1 RMS(Cart)= 0.00145066 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.10D-08 for atom 40. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86686 -0.00000 -0.00001 0.00000 -0.00001 2.86685 R2 2.05566 -0.00001 0.00000 -0.00000 0.00000 2.05566 R3 2.06570 0.00001 0.00000 0.00004 0.00004 2.06575 R4 2.06570 0.00001 0.00000 0.00004 0.00004 2.06575 R5 2.81869 0.00004 -0.00002 0.00009 0.00008 2.81877 R6 2.30113 -0.00006 0.00001 -0.00003 -0.00003 2.30111 R7 2.64901 0.00018 0.00002 0.00053 0.00055 2.64955 R8 2.63874 0.00017 0.00000 0.00044 0.00045 2.63919 R9 2.61186 0.00010 -0.00002 0.00013 0.00011 2.61197 R10 2.04530 0.00006 0.00000 0.00020 0.00020 2.04551 R11 2.64276 -0.00006 0.00002 0.00010 0.00011 2.64288 R12 2.04565 0.00007 0.00001 0.00021 0.00022 2.04588 R13 2.64304 -0.00013 0.00002 -0.00012 -0.00010 2.64293 R14 2.57041 -0.00081 0.00002 -0.00223 -0.00221 2.56821 R15 2.62025 0.00013 0.00000 0.00034 0.00034 2.62059 R16 2.04228 0.00007 -0.00000 0.00020 0.00020 2.04248 R17 2.04576 0.00003 0.00001 0.00011 0.00012 2.04587 R18 2.69696 -0.00010 0.00004 -0.00011 -0.00007 2.69690 R19 2.87162 -0.00006 -0.00001 -0.00027 -0.00028 2.87134 R20 2.07133 -0.00002 0.00001 0.00001 0.00002 2.07135 R21 2.07133 -0.00002 0.00001 0.00001 0.00002 2.07135 R22 2.87162 -0.00006 -0.00001 -0.00027 -0.00028 2.87134 R23 2.06392 0.00004 0.00001 0.00016 0.00017 2.06410 R24 2.06392 0.00004 0.00001 0.00016 0.00017 2.06410 R25 2.69696 -0.00010 0.00004 -0.00011 -0.00007 2.69690 R26 2.07133 -0.00002 0.00001 0.00001 0.00002 2.07135 R27 2.07133 -0.00002 0.00001 0.00001 0.00002 2.07135 R28 2.57041 -0.00081 0.00002 -0.00223 -0.00221 2.56821 R29 2.64304 -0.00013 0.00002 -0.00012 -0.00010 2.64293 R30 2.64276 -0.00006 0.00002 0.00010 0.00011 2.64288 R31 2.62025 0.00013 0.00000 0.00034 0.00034 2.62059 R32 2.04228 0.00007 -0.00000 0.00020 0.00020 2.04248 R33 2.63874 0.00017 0.00000 0.00044 0.00045 2.63919 R34 2.04576 0.00003 0.00001 0.00011 0.00012 2.04587 R35 2.64901 0.00018 0.00002 0.00053 0.00055 2.64955 R36 2.81869 0.00004 -0.00002 0.00009 0.00008 2.81877 R37 2.61186 0.00010 -0.00002 0.00013 0.00011 2.61197 R38 2.04530 0.00006 0.00000 0.00020 0.00020 2.04551 R39 2.04565 0.00007 0.00001 0.00021 0.00022 2.04588 R40 2.86686 -0.00000 -0.00001 0.00000 -0.00001 2.86685 R41 2.30113 -0.00006 0.00001 -0.00003 -0.00003 2.30111 R42 2.05566 -0.00001 0.00000 -0.00000 0.00000 2.05566 R43 2.06570 0.00001 0.00000 0.00004 0.00004 2.06575 R44 2.06570 0.00001 0.00000 0.00004 0.00004 2.06575 A1 1.89613 0.00009 0.00002 0.00068 0.00070 1.89683 A2 1.93738 -0.00003 -0.00001 -0.00021 -0.00021 1.93717 A3 1.93738 -0.00003 -0.00001 -0.00021 -0.00021 1.93717 A4 1.90880 -0.00002 -0.00000 -0.00009 -0.00009 1.90872 A5 1.90880 -0.00002 -0.00000 -0.00009 -0.00009 1.90872 A6 1.87509 0.00002 -0.00001 -0.00011 -0.00012 1.87497 A7 2.07509 0.00007 0.00000 0.00021 0.00022 2.07531 A8 2.09858 -0.00005 -0.00001 -0.00020 -0.00021 2.09837 A9 2.10951 -0.00003 0.00000 -0.00001 -0.00000 2.10951 A10 2.14769 -0.00006 0.00001 -0.00013 -0.00012 2.14757 A11 2.07281 0.00013 0.00000 0.00043 0.00043 2.07324 A12 2.06268 -0.00006 -0.00001 -0.00029 -0.00031 2.06238 A13 2.11287 -0.00003 0.00001 -0.00003 -0.00003 2.11285 A14 2.10049 0.00000 0.00001 0.00003 0.00005 2.10053 A15 2.06982 0.00002 -0.00002 -0.00000 -0.00002 2.06980 A16 2.09486 0.00000 0.00002 0.00016 0.00017 2.09504 A17 2.11672 0.00004 0.00001 0.00033 0.00034 2.11706 A18 2.07160 -0.00005 -0.00003 -0.00048 -0.00051 2.07109 A19 2.08958 0.00011 -0.00003 0.00007 0.00004 2.08962 A20 2.01949 -0.00001 -0.00001 0.00004 0.00003 2.01953 A21 2.17411 -0.00010 0.00003 -0.00011 -0.00008 2.17404 A22 2.08560 -0.00003 0.00001 -0.00008 -0.00007 2.08552 A23 2.11331 -0.00002 0.00001 -0.00005 -0.00004 2.11327 A24 2.08428 0.00005 -0.00002 0.00013 0.00011 2.08439 A25 2.12078 0.00001 0.00001 0.00018 0.00019 2.12097 A26 2.06302 0.00002 -0.00001 0.00000 -0.00000 2.06302 A27 2.09939 -0.00003 -0.00000 -0.00019 -0.00019 2.09920 A28 2.07874 -0.00040 0.00007 -0.00087 -0.00080 2.07794 A29 1.87241 -0.00001 0.00001 0.00015 0.00016 1.87257 A30 1.91410 -0.00003 0.00002 -0.00015 -0.00014 1.91396 A31 1.91410 -0.00003 0.00002 -0.00015 -0.00014 1.91396 A32 1.93718 0.00005 -0.00001 0.00029 0.00028 1.93746 A33 1.93718 0.00005 -0.00001 0.00029 0.00028 1.93746 A34 1.88894 -0.00003 -0.00003 -0.00043 -0.00045 1.88849 A35 1.94791 0.00010 0.00005 0.00081 0.00085 1.94876 A36 1.91010 -0.00003 -0.00001 -0.00017 -0.00018 1.90992 A37 1.91010 -0.00003 -0.00001 -0.00017 -0.00018 1.90992 A38 1.91010 -0.00003 -0.00001 -0.00017 -0.00018 1.90992 A39 1.91010 -0.00003 -0.00001 -0.00017 -0.00018 1.90992 A40 1.87404 0.00002 -0.00002 -0.00015 -0.00017 1.87387 A41 1.87241 -0.00001 0.00001 0.00015 0.00016 1.87257 A42 1.93718 0.00005 -0.00001 0.00029 0.00028 1.93746 A43 1.93718 0.00005 -0.00001 0.00029 0.00028 1.93746 A44 1.91410 -0.00003 0.00002 -0.00015 -0.00014 1.91396 A45 1.91410 -0.00003 0.00002 -0.00015 -0.00014 1.91396 A46 1.88894 -0.00003 -0.00003 -0.00043 -0.00045 1.88849 A47 2.07874 -0.00040 0.00007 -0.00087 -0.00080 2.07794 A48 2.17411 -0.00010 0.00003 -0.00011 -0.00008 2.17404 A49 2.01949 -0.00001 -0.00001 0.00004 0.00003 2.01953 A50 2.08958 0.00011 -0.00003 0.00007 0.00004 2.08962 A51 2.08560 -0.00003 0.00001 -0.00008 -0.00007 2.08552 A52 2.11331 -0.00002 0.00001 -0.00005 -0.00004 2.11327 A53 2.08428 0.00005 -0.00002 0.00013 0.00011 2.08439 A54 2.12078 0.00001 0.00001 0.00018 0.00019 2.12097 A55 2.09939 -0.00003 -0.00000 -0.00019 -0.00019 2.09920 A56 2.06302 0.00002 -0.00001 0.00000 -0.00000 2.06302 A57 2.06268 -0.00006 -0.00001 -0.00029 -0.00031 2.06238 A58 2.07281 0.00013 0.00000 0.00043 0.00043 2.07324 A59 2.14769 -0.00006 0.00001 -0.00013 -0.00012 2.14757 A60 2.11287 -0.00003 0.00001 -0.00003 -0.00003 2.11285 A61 2.10049 0.00000 0.00001 0.00003 0.00005 2.10053 A62 2.06982 0.00002 -0.00002 -0.00000 -0.00002 2.06980 A63 2.09486 0.00000 0.00002 0.00016 0.00017 2.09504 A64 2.07160 -0.00005 -0.00003 -0.00048 -0.00051 2.07109 A65 2.11672 0.00004 0.00001 0.00033 0.00034 2.11706 A66 2.07509 0.00007 0.00000 0.00021 0.00022 2.07531 A67 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0.00000 D85 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D86 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D87 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D88 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D89 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D90 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D91 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D92 -1.04213 0.00001 0.00001 0.00020 0.00021 -1.04191 D93 1.04213 -0.00001 -0.00001 -0.00020 -0.00021 1.04191 D94 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D95 2.09946 0.00001 0.00001 0.00020 0.00021 2.09968 D96 -2.09946 -0.00001 -0.00001 -0.00020 -0.00021 -2.09968 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.005724 0.001800 NO RMS Displacement 0.001451 0.001200 NO Predicted change in Energy=-2.812972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441864 0.000000 -0.015159 2 6 0 0.289582 0.000000 1.494253 3 6 0 1.516397 0.000000 2.342709 4 6 0 2.813749 0.000000 1.810997 5 6 0 3.922579 0.000000 2.636195 6 6 0 3.761349 -0.000000 4.025420 7 6 0 2.474967 -0.000000 4.574281 8 6 0 1.373336 -0.000000 3.731960 9 1 0 0.371838 -0.000000 4.143167 10 1 0 2.325009 -0.000000 5.644660 11 8 0 4.909705 -0.000000 4.752233 12 6 0 4.828221 -0.000000 6.177040 13 6 0 6.250853 -0.000000 6.710741 14 6 0 6.279820 -0.000000 8.229911 15 8 0 7.650303 -0.000000 8.628023 16 6 0 7.952762 -0.000000 9.952975 17 6 0 7.006498 -0.000000 10.982834 18 6 0 7.433435 -0.000000 12.302235 19 6 0 8.790921 -0.000000 12.630440 20 6 0 9.724674 -0.000000 11.584522 21 6 0 9.316280 -0.000000 10.264040 22 1 0 10.033876 -0.000000 9.453395 23 1 0 10.785735 -0.000000 11.798573 24 6 0 9.181914 -0.000000 14.069910 25 6 0 10.655762 -0.000000 14.429475 26 1 0 10.750009 -0.000000 15.513195 27 1 0 11.158255 -0.881155 14.021999 28 1 0 11.158255 0.881155 14.021999 29 8 0 8.336985 -0.000000 14.946763 30 1 0 6.711913 -0.000000 13.109387 31 1 0 5.947348 -0.000000 10.767422 32 1 0 5.778821 0.887910 8.632497 33 1 0 5.778821 -0.887910 8.632497 34 1 0 6.779054 -0.880094 6.337246 35 1 0 6.779054 0.880094 6.337246 36 1 0 4.281660 0.887910 6.515191 37 1 0 4.281660 -0.887910 6.515191 38 1 0 4.926061 0.000000 2.229854 39 1 0 2.965626 0.000000 0.739269 40 8 0 -0.818766 0.000000 1.998576 41 1 0 -0.548461 0.000000 -0.465255 42 1 0 0.993533 0.881155 -0.353088 43 1 0 0.993533 -0.881155 -0.353088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517074 0.000000 3 C 2.591170 1.491627 0.000000 4 C 2.993440 2.543962 1.402084 0.000000 5 C 4.375506 3.808241 2.424015 1.382193 0.000000 6 C 5.229269 4.296507 2.805589 2.408654 1.398550 7 C 5.019608 3.776570 2.428738 2.783974 2.419040 8 C 3.861157 2.486333 1.396598 2.401018 2.774769 9 H 4.158915 2.650191 2.133463 3.376676 3.857295 10 H 5.964880 4.622645 3.399520 3.864692 3.406331 11 O 6.533730 5.653315 4.161772 3.611634 2.334959 12 C 7.588376 6.521330 5.066584 4.808371 3.654828 13 C 8.887186 7.921395 6.441644 5.985079 4.692843 14 C 10.102619 9.013991 7.572936 7.294937 6.070110 15 O 11.254607 10.250409 8.782367 8.358474 7.056764 16 C 12.481077 11.413777 9.967093 9.628149 8.353301 17 C 12.808211 11.625408 10.236844 10.084728 8.898142 18 C 14.163342 12.955583 11.584624 11.463315 10.283892 19 C 15.153148 14.010261 12.599846 12.360701 11.116909 20 C 14.856754 13.814285 12.360701 11.970074 10.664748 21 C 13.580029 12.585326 11.116909 10.664748 9.342164 22 H 13.478138 12.581702 11.095464 10.513634 9.155445 23 H 15.702227 14.708781 13.241374 12.779055 11.447798 24 C 16.576418 15.401971 14.010261 13.814285 12.585326 25 C 17.690991 16.576418 15.153148 14.856754 13.580029 26 H 18.638337 17.491462 16.084816 15.834596 14.575010 27 H 17.682174 16.608700 15.170619 14.816065 13.519170 28 H 17.682174 16.608700 15.170619 14.816065 13.519170 29 O 16.917211 15.675800 14.331176 14.249719 13.078114 30 H 14.545351 13.272440 11.954696 11.951958 10.838272 31 H 12.106792 10.862872 9.518883 9.488783 8.379531 32 H 10.200659 9.048461 7.649711 7.490854 6.339531 33 H 10.200659 9.048461 7.649711 7.490854 6.339531 34 H 9.015963 8.145084 6.665317 6.081541 4.757288 35 H 9.015963 8.145084 6.665317 6.081541 4.757288 36 H 7.627443 6.475716 5.083766 5.007254 3.995489 37 H 7.627443 6.475716 5.083766 5.007254 3.995489 38 H 5.014789 4.694470 3.411532 2.153440 1.082631 39 H 2.634110 2.780506 2.161315 1.082436 2.124638 40 O 2.375777 1.217693 2.360384 3.637354 4.784027 41 H 1.087810 2.131195 3.485441 4.060269 5.441434 42 H 1.093146 2.164405 2.883945 2.961906 4.276864 43 H 1.093146 2.164405 2.883945 2.961906 4.276864 6 7 8 9 10 6 C 0.000000 7 C 1.398580 0.000000 8 C 2.405977 1.386757 0.000000 9 H 3.391555 2.146861 1.082630 0.000000 10 H 2.164488 1.080833 2.136377 2.463607 0.000000 11 O 1.359036 2.441233 3.680607 4.578559 2.734426 12 C 2.401600 2.847217 4.232570 4.898570 2.559199 13 C 3.661772 4.338407 5.715183 6.415236 4.068019 14 C 4.901065 5.276414 6.656212 7.183713 4.724834 15 O 6.025605 6.573958 7.960638 8.549268 6.104032 16 C 7.259742 7.677017 9.054827 9.551140 7.087537 17 C 7.677017 7.848842 9.181922 9.528891 7.100171 18 C 9.054827 9.181922 10.496401 10.790577 8.391622 19 C 9.967093 10.236844 11.584624 11.954696 9.518883 20 C 9.628149 10.084728 11.463315 11.951958 9.488783 21 C 8.353301 8.898142 10.283892 10.838272 8.379531 22 H 8.295030 8.996825 10.379778 11.025131 8.598436 23 H 10.476827 11.011778 12.396109 12.924956 10.462052 24 C 11.413777 11.625408 12.955583 13.272440 10.862872 25 C 12.481077 12.808211 14.163342 14.545351 12.106792 26 H 13.446573 13.716273 15.057207 15.394283 12.975692 27 H 12.466846 12.862166 14.226946 14.653141 12.205838 28 H 12.466846 12.862166 14.226946 14.653141 12.205838 29 O 11.841122 11.914346 13.200918 13.422416 11.075783 30 H 9.551140 9.528891 10.790577 10.981332 8.658353 31 H 7.087537 7.100171 8.391622 8.658353 6.274076 32 H 5.107223 5.307820 6.649207 7.083638 4.652351 33 H 5.107223 5.307820 6.649207 7.083638 4.652351 34 H 3.902006 4.733685 6.064971 6.829419 4.592685 35 H 3.902006 4.733685 6.064971 6.829419 4.592685 36 H 2.694080 2.796365 4.122270 4.658497 2.318338 37 H 2.694080 2.796365 4.122270 4.658497 2.318338 38 H 2.140237 3.391784 3.857224 4.939809 4.292596 39 H 3.381119 3.866272 3.389924 4.279516 4.947045 40 O 5.008547 4.181260 2.794625 2.452918 4.814276 41 H 6.224197 5.876908 4.616267 4.699416 6.751882 42 H 5.254386 5.220158 4.196225 4.623770 6.206630 43 H 5.254386 5.220158 4.196225 4.623770 6.206630 11 12 13 14 15 11 O 0.000000 12 C 1.427136 0.000000 13 C 2.373696 1.519447 0.000000 14 C 3.737842 2.514243 1.519447 0.000000 15 O 4.746854 3.737842 2.373696 1.427136 0.000000 16 C 6.025605 4.901065 3.661772 2.401600 1.359036 17 C 6.573958 5.276414 4.338407 2.847217 2.441233 18 C 7.960638 6.656212 5.715183 4.232570 3.680607 19 C 8.782367 7.572936 6.441644 5.066584 4.161772 20 C 8.358474 7.294937 5.985079 4.808371 3.611634 21 C 7.056764 6.070110 4.692843 3.654828 2.334959 22 H 6.953996 6.150882 4.672624 3.948399 2.522432 23 H 9.174891 8.191068 6.815511 5.747923 4.459072 24 C 10.250409 9.013991 7.921395 6.521330 5.653315 25 C 11.254607 10.102619 8.887186 7.588376 6.533730 26 H 12.243670 11.055829 9.885626 8.545689 7.550746 27 H 11.213803 10.118752 8.849493 7.623899 6.494393 28 H 11.213803 10.118752 8.849493 7.623899 6.494393 29 O 10.755217 9.445605 8.496117 7.024815 6.355943 30 H 8.549268 7.183713 6.415236 4.898570 4.578559 31 H 6.104032 4.724834 4.068019 2.559199 2.734426 32 H 4.074334 2.778721 2.168950 1.096111 2.071436 33 H 4.074334 2.778721 2.168950 1.096111 2.071436 34 H 2.604092 2.146154 1.092272 2.146154 2.604092 35 H 2.604092 2.146154 1.092272 2.146154 2.604092 36 H 2.071436 1.096111 2.168950 2.778721 4.074334 37 H 2.071436 1.096111 2.168950 2.778721 4.074334 38 H 2.522432 3.948399 4.672624 6.150882 6.953996 39 H 4.459072 5.747923 6.815511 8.191068 9.174891 40 O 6.355943 7.024815 8.496117 9.445605 10.755217 41 H 7.550746 8.545689 9.885626 11.055829 12.243670 42 H 6.494393 7.623899 8.849493 10.118752 11.213803 43 H 6.494393 7.623899 8.849493 10.118752 11.213803 16 17 18 19 20 16 C 0.000000 17 C 1.398580 0.000000 18 C 2.405977 1.386757 0.000000 19 C 2.805589 2.428738 1.396598 0.000000 20 C 2.408654 2.783974 2.401018 1.402084 0.000000 21 C 1.398550 2.419040 2.774769 2.424015 1.382193 22 H 2.140237 3.391784 3.857224 3.411532 2.153440 23 H 3.381119 3.866272 3.389924 2.161315 1.082436 24 C 4.296507 3.776570 2.486333 1.491627 2.543962 25 C 5.229269 5.019608 3.861157 2.591170 2.993440 26 H 6.224197 5.876908 4.616267 3.485441 4.060269 27 H 5.254386 5.220158 4.196225 2.883945 2.961906 28 H 5.254386 5.220158 4.196225 2.883945 2.961906 29 O 5.008547 4.181260 2.794625 2.360384 3.637354 30 H 3.391555 2.146861 1.082630 2.133463 3.376676 31 H 2.164488 1.080833 2.136377 3.399520 3.864692 32 H 2.694080 2.796365 4.122270 5.083766 5.007254 33 H 2.694080 2.796365 4.122270 5.083766 5.007254 34 H 3.902006 4.733685 6.064971 6.665317 6.081541 35 H 3.902006 4.733685 6.064971 6.665317 6.081541 36 H 5.107223 5.307820 6.649207 7.649711 7.490854 37 H 5.107223 5.307820 6.649207 7.649711 7.490854 38 H 8.295030 8.996825 10.379778 11.095464 10.513634 39 H 10.476827 11.011778 12.396109 13.241374 12.779055 40 O 11.841122 11.914346 13.200918 14.331176 14.249719 41 H 13.446573 13.716273 15.057207 16.084816 15.834596 42 H 12.466846 12.862166 14.226946 15.170619 14.816065 43 H 12.466846 12.862166 14.226946 15.170619 14.816065 21 22 23 24 25 21 C 0.000000 22 H 1.082631 0.000000 23 H 2.124638 2.462753 0.000000 24 C 3.808241 4.694470 2.780506 0.000000 25 C 4.375506 5.014789 2.634110 1.517074 0.000000 26 H 5.441434 6.101968 3.714793 2.131195 1.087810 27 H 4.276864 4.786732 2.420502 2.164405 1.093146 28 H 4.276864 4.786732 2.420502 2.164405 1.093146 29 O 4.784027 5.749481 3.988417 1.217693 2.375777 30 H 3.857295 4.939809 4.279516 2.650191 4.158915 31 H 3.406331 4.292596 4.947045 4.622645 5.964880 32 H 3.995489 4.423545 5.990126 6.475716 7.627443 33 H 3.995489 4.423545 5.990126 6.475716 7.627443 34 H 4.757288 4.591167 6.830384 8.145084 9.015963 35 H 4.757288 4.591167 6.830384 8.145084 9.015963 36 H 6.339531 6.519925 8.426476 9.048461 10.200659 37 H 6.339531 6.519925 8.426476 9.048461 10.200659 38 H 9.155445 8.846995 11.220346 12.581702 13.478138 39 H 11.447798 11.220346 13.544826 14.708781 15.702227 40 O 13.078114 13.166403 15.188956 15.675800 16.917211 41 H 14.575010 14.503982 16.699266 17.491462 18.638337 42 H 13.519170 13.366801 15.630948 16.608700 17.682174 43 H 13.519170 13.366801 15.630948 16.608700 17.682174 26 27 28 29 30 26 H 0.000000 27 H 1.779540 0.000000 28 H 1.779540 1.762310 0.000000 29 O 2.478614 3.096964 3.096964 0.000000 30 H 4.699416 4.623770 4.623770 2.452918 0.000000 31 H 6.751882 6.206630 6.206630 4.814276 2.463607 32 H 8.534934 7.817585 7.614794 6.870411 4.658497 33 H 8.534934 7.614794 7.817585 6.870411 4.658497 34 H 10.036985 8.844932 9.018582 8.793491 6.829419 35 H 10.036985 9.018582 8.844932 8.793491 6.829419 36 H 11.117193 10.332923 10.180362 9.398162 7.083638 37 H 11.117193 10.180362 10.332923 9.398162 7.083638 38 H 14.503982 13.366801 13.366801 13.166403 11.025131 39 H 16.699266 15.630948 15.630948 15.188956 12.924956 40 O 17.789926 16.993768 16.993768 15.858226 13.422416 41 H 19.569525 18.646828 18.646828 17.789926 15.394283 42 H 18.646828 17.693797 17.605815 16.993768 14.653141 43 H 18.646828 17.605815 17.693797 16.993768 14.653141 31 32 33 34 35 31 H 0.000000 32 H 2.318338 0.000000 33 H 2.318338 1.775819 0.000000 34 H 4.592685 3.065041 2.503737 0.000000 35 H 4.592685 2.503737 3.065041 1.760187 0.000000 36 H 4.652351 2.593159 3.142930 3.065041 2.503737 37 H 4.652351 3.142930 2.593159 2.503737 3.065041 38 H 8.598436 6.519925 6.519925 4.591167 4.591167 39 H 10.462052 8.426476 8.426476 6.830384 6.830384 40 O 11.075783 9.398162 9.398162 8.793491 8.793491 41 H 12.975692 11.117193 11.117193 10.036985 10.036985 42 H 12.205838 10.180362 10.332923 9.018582 8.844932 43 H 12.205838 10.332923 10.180362 8.844932 9.018582 36 37 38 39 40 36 H 0.000000 37 H 1.775819 0.000000 38 H 4.423545 4.423545 0.000000 39 H 5.990126 5.990126 2.462753 0.000000 40 O 6.870411 6.870411 5.749481 3.988417 0.000000 41 H 8.534934 8.534934 6.101968 3.714793 2.478614 42 H 7.614794 7.817585 4.786732 2.420502 3.096964 43 H 7.817585 7.614794 4.786732 2.420502 3.096964 41 42 43 41 H 0.000000 42 H 1.779540 0.000000 43 H 1.779540 1.762310 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 8.845495 0.178073 2 6 0 0.000000 7.700986 -0.817724 3 6 0 0.000000 6.299923 -0.305890 4 6 0 -0.000000 5.985037 1.060377 5 6 0 -0.000000 4.671082 1.489305 6 6 0 -0.000000 3.629871 0.555592 7 6 0 0.000000 3.924421 -0.811619 8 6 0 0.000000 5.248200 -1.224783 9 1 0 0.000000 5.490666 -2.279913 10 1 0 0.000000 3.137038 -1.552044 11 8 0 -0.000000 2.373427 1.073596 12 6 0 -0.000000 1.257122 0.184451 13 6 0 -0.000000 0.000000 1.037893 14 6 0 -0.000000 -1.257122 0.184451 15 8 0 -0.000000 -2.373427 1.073596 16 6 0 -0.000000 -3.629871 0.555592 17 6 0 -0.000000 -3.924421 -0.811619 18 6 0 -0.000000 -5.248200 -1.224783 19 6 0 -0.000000 -6.299923 -0.305890 20 6 0 -0.000000 -5.985037 1.060377 21 6 0 -0.000000 -4.671082 1.489305 22 1 0 -0.000000 -4.423498 2.543246 23 1 0 -0.000000 -6.772413 1.803147 24 6 0 -0.000000 -7.700986 -0.817724 25 6 0 -0.000000 -8.845495 0.178073 26 1 0 0.000000 -9.784762 -0.370661 27 1 0 0.881155 -8.802907 0.823613 28 1 0 -0.881155 -8.802907 0.823613 29 8 0 0.000000 -7.929113 -2.013857 30 1 0 -0.000000 -5.490666 -2.279913 31 1 0 -0.000000 -3.137038 -1.552044 32 1 0 -0.887910 -1.296579 -0.457046 33 1 0 0.887910 -1.296579 -0.457046 34 1 0 0.880094 0.000000 1.684804 35 1 0 -0.880094 -0.000000 1.684804 36 1 0 -0.887910 1.296579 -0.457046 37 1 0 0.887910 1.296579 -0.457046 38 1 0 0.000000 4.423498 2.543246 39 1 0 0.000000 6.772413 1.803147 40 8 0 0.000000 7.929113 -2.013857 41 1 0 0.000000 9.784762 -0.370661 42 1 0 -0.881155 8.802907 0.823613 43 1 0 0.881155 8.802907 0.823613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920912 0.0508133 0.0489651 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1634.5449288859 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 741 RedAO= T EigKep= 1.54D-06 NBF= 264 108 116 253 NBsUse= 737 1.00D-06 EigRej= 7.55D-07 NBFU= 262 108 116 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/420165/Gau-1531.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 (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (A2) (B2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) 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. SCF Done: E(RB3LYP) = -1037.27197784 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000003176 0.000000000 -0.000005181 2 6 0.000014951 0.000000000 -0.000043293 3 6 -0.000011926 -0.000000000 0.000090215 4 6 0.000005297 0.000000000 -0.000026417 5 6 -0.000015354 -0.000000000 0.000011658 6 6 -0.000103014 0.000000000 -0.000036450 7 6 -0.000018176 0.000000000 -0.000024796 8 6 0.000000180 0.000000000 -0.000057526 9 1 0.000014304 -0.000000000 0.000003998 10 1 -0.000009750 0.000000000 -0.000024474 11 8 0.000113388 -0.000000000 0.000085839 12 6 -0.000014487 -0.000000000 0.000106639 13 6 0.000062678 0.000000000 -0.000044320 14 6 -0.000105369 -0.000000000 -0.000021888 15 8 -0.000043134 0.000000000 -0.000135516 16 6 0.000000027 -0.000000000 0.000109272 17 6 0.000017319 -0.000000000 0.000025402 18 6 0.000054296 -0.000000000 0.000019006 19 6 -0.000089031 -0.000000000 -0.000018828 20 6 0.000026672 0.000000000 0.000003812 21 6 -0.000016110 -0.000000000 0.000010590 22 1 -0.000003198 -0.000000000 0.000006485 23 1 -0.000015156 -0.000000000 0.000016028 24 6 0.000045801 0.000000000 0.000000336 25 6 0.000005943 0.000000000 -0.000001267 26 1 -0.000010845 0.000000000 -0.000020087 27 1 -0.000002395 -0.000008901 0.000000793 28 1 -0.000002395 0.000008901 0.000000793 29 8 -0.000016781 0.000000000 -0.000022624 30 1 0.000000998 0.000000000 -0.000014819 31 1 0.000019825 -0.000000000 0.000017350 32 1 0.000041619 -0.000008748 0.000005287 33 1 0.000041619 0.000008748 0.000005287 34 1 -0.000004686 -0.000001983 0.000003313 35 1 -0.000004686 0.000001983 0.000003313 36 1 0.000008889 -0.000008748 -0.000041001 37 1 0.000008889 0.000008748 -0.000041001 38 1 -0.000007180 -0.000000000 0.000000853 39 1 -0.000020164 -0.000000000 0.000008947 40 8 0.000015736 -0.000000000 0.000023363 41 1 0.000015323 -0.000000000 0.000016920 42 1 -0.000001546 0.000008901 0.000001994 43 1 -0.000001546 -0.000008901 0.000001994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135516 RMS 0.000032734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132260 RMS 0.000020819 Search for a local minimum. Step number 6 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.39D-06 DEPred=-2.81D-06 R= 8.48D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-03 DXNew= 1.4270D+00 1.3116D-02 Trust test= 8.48D-01 RLast= 4.37D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01274 0.01274 0.01514 Eigenvalues --- 0.01514 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03550 0.04615 0.05153 0.05153 0.05606 Eigenvalues --- 0.05784 0.06955 0.06998 0.07179 0.07179 Eigenvalues --- 0.08082 0.10581 0.10862 0.12032 0.13451 Eigenvalues --- 0.13451 0.15085 0.15802 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.16051 0.16099 Eigenvalues --- 0.20339 0.21952 0.21997 0.22000 0.22480 Eigenvalues --- 0.22799 0.22960 0.23023 0.24000 0.24382 Eigenvalues --- 0.24993 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25131 0.25482 0.27962 0.28479 Eigenvalues --- 0.28519 0.28519 0.28519 0.28971 0.29517 Eigenvalues --- 0.32377 0.32377 0.34143 0.34636 0.34714 Eigenvalues --- 0.34807 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34974 0.35191 0.37319 0.38231 Eigenvalues --- 0.38691 0.38785 0.40565 0.41672 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.42486 0.47931 Eigenvalues --- 0.52071 0.74643 0.76772 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-3.16408626D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87248 0.08911 0.03841 Iteration 1 RMS(Cart)= 0.00066981 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.13D-07 for atom 42. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86685 -0.00001 0.00003 -0.00006 -0.00003 2.86682 R2 2.05566 -0.00002 -0.00001 -0.00004 -0.00005 2.05561 R3 2.06575 0.00001 -0.00001 0.00002 0.00001 2.06576 R4 2.06575 0.00001 -0.00001 0.00002 0.00001 2.06576 R5 2.81877 -0.00004 0.00004 -0.00011 -0.00007 2.81870 R6 2.30111 -0.00000 -0.00002 0.00001 -0.00000 2.30110 R7 2.64955 -0.00003 -0.00012 0.00007 -0.00005 2.64950 R8 2.63919 -0.00008 -0.00007 -0.00007 -0.00014 2.63905 R9 2.61197 -0.00001 0.00004 -0.00002 0.00002 2.61198 R10 2.04551 -0.00001 -0.00004 0.00001 -0.00002 2.04548 R11 2.64288 -0.00001 -0.00007 0.00004 -0.00003 2.64285 R12 2.04588 -0.00001 -0.00005 0.00004 -0.00001 2.04586 R13 2.64293 0.00000 -0.00005 0.00005 -0.00001 2.64293 R14 2.56821 0.00013 0.00021 0.00009 0.00030 2.56851 R15 2.62059 -0.00003 -0.00006 0.00003 -0.00003 2.62056 R16 2.04248 -0.00002 -0.00002 -0.00003 -0.00005 2.04243 R17 2.04587 -0.00001 -0.00003 0.00001 -0.00003 2.04585 R18 2.69690 -0.00003 -0.00013 0.00006 -0.00007 2.69683 R19 2.87134 -0.00002 0.00008 -0.00011 -0.00003 2.87131 R20 2.07135 -0.00002 -0.00002 -0.00005 -0.00007 2.07128 R21 2.07135 -0.00002 -0.00002 -0.00005 -0.00007 2.07128 R22 2.87134 -0.00002 0.00008 -0.00011 -0.00003 2.87131 R23 2.06410 -0.00000 -0.00004 0.00004 -0.00001 2.06409 R24 2.06410 -0.00000 -0.00004 0.00004 -0.00001 2.06409 R25 2.69690 -0.00003 -0.00013 0.00006 -0.00007 2.69683 R26 2.07135 -0.00002 -0.00002 -0.00005 -0.00007 2.07128 R27 2.07135 -0.00002 -0.00002 -0.00005 -0.00007 2.07128 R28 2.56821 0.00013 0.00021 0.00009 0.00030 2.56851 R29 2.64293 0.00000 -0.00005 0.00005 -0.00001 2.64293 R30 2.64288 -0.00001 -0.00007 0.00004 -0.00003 2.64285 R31 2.62059 -0.00003 -0.00006 0.00003 -0.00003 2.62056 R32 2.04248 -0.00002 -0.00002 -0.00003 -0.00005 2.04243 R33 2.63919 -0.00008 -0.00007 -0.00007 -0.00014 2.63905 R34 2.04587 -0.00001 -0.00003 0.00001 -0.00003 2.04585 R35 2.64955 -0.00003 -0.00012 0.00007 -0.00005 2.64950 R36 2.81877 -0.00004 0.00004 -0.00011 -0.00007 2.81870 R37 2.61197 -0.00001 0.00004 -0.00002 0.00002 2.61198 R38 2.04551 -0.00001 -0.00004 0.00001 -0.00002 2.04548 R39 2.04588 -0.00001 -0.00005 0.00004 -0.00001 2.04586 R40 2.86685 -0.00001 0.00003 -0.00006 -0.00003 2.86682 R41 2.30111 -0.00000 -0.00002 0.00001 -0.00000 2.30110 R42 2.05566 -0.00002 -0.00001 -0.00004 -0.00005 2.05561 R43 2.06575 0.00001 -0.00001 0.00002 0.00001 2.06576 R44 2.06575 0.00001 -0.00001 0.00002 0.00001 2.06576 A1 1.89683 -0.00001 -0.00015 0.00007 -0.00008 1.89675 A2 1.93717 -0.00000 0.00004 -0.00006 -0.00002 1.93715 A3 1.93717 -0.00000 0.00004 -0.00006 -0.00002 1.93715 A4 1.90872 0.00000 0.00001 -0.00000 0.00001 1.90873 A5 1.90872 0.00000 0.00001 -0.00000 0.00001 1.90873 A6 1.87497 0.00001 0.00005 0.00005 0.00010 1.87507 A7 2.07531 -0.00000 -0.00004 0.00006 0.00002 2.07533 A8 2.09837 0.00003 0.00005 0.00005 0.00010 2.09847 A9 2.10951 -0.00003 -0.00001 -0.00011 -0.00012 2.10939 A10 2.14757 -0.00004 -0.00002 -0.00013 -0.00015 2.14742 A11 2.07324 0.00001 -0.00006 0.00013 0.00007 2.07331 A12 2.06238 0.00002 0.00008 -0.00000 0.00008 2.06245 A13 2.11285 -0.00001 -0.00002 -0.00004 -0.00005 2.11279 A14 2.10053 -0.00001 -0.00004 -0.00005 -0.00009 2.10045 A15 2.06980 0.00002 0.00006 0.00009 0.00014 2.06995 A16 2.09504 0.00001 -0.00007 0.00009 0.00002 2.09505 A17 2.11706 -0.00000 -0.00008 0.00004 -0.00003 2.11703 A18 2.07109 -0.00000 0.00015 -0.00014 0.00002 2.07110 A19 2.08962 -0.00003 0.00007 -0.00011 -0.00004 2.08958 A20 2.01953 -0.00002 0.00001 -0.00011 -0.00010 2.01943 A21 2.17404 0.00005 -0.00009 0.00022 0.00014 2.17417 A22 2.08552 0.00001 -0.00002 0.00005 0.00003 2.08555 A23 2.11327 0.00001 -0.00002 0.00006 0.00004 2.11331 A24 2.08439 -0.00002 0.00004 -0.00012 -0.00007 2.08432 A25 2.12097 -0.00000 -0.00004 0.00001 -0.00003 2.12094 A26 2.06302 0.00001 0.00002 0.00006 0.00008 2.06309 A27 2.09920 -0.00001 0.00002 -0.00007 -0.00004 2.09916 A28 2.07794 0.00004 -0.00011 0.00017 0.00006 2.07800 A29 1.87257 -0.00003 -0.00006 -0.00013 -0.00019 1.87238 A30 1.91396 -0.00001 -0.00004 -0.00017 -0.00021 1.91375 A31 1.91396 -0.00001 -0.00004 -0.00017 -0.00021 1.91375 A32 1.93746 0.00003 0.00000 0.00019 0.00019 1.93765 A33 1.93746 0.00003 0.00000 0.00019 0.00019 1.93765 A34 1.88849 0.00000 0.00014 0.00008 0.00022 1.88871 A35 1.94876 -0.00003 -0.00025 0.00008 -0.00017 1.94860 A36 1.90992 0.00001 0.00004 -0.00003 0.00002 1.90994 A37 1.90992 0.00001 0.00004 -0.00003 0.00002 1.90994 A38 1.90992 0.00001 0.00004 -0.00003 0.00002 1.90994 A39 1.90992 0.00001 0.00004 -0.00003 0.00002 1.90994 A40 1.87387 -0.00000 0.00009 0.00002 0.00011 1.87398 A41 1.87257 -0.00003 -0.00006 -0.00013 -0.00019 1.87238 A42 1.93746 0.00003 0.00000 0.00019 0.00019 1.93765 A43 1.93746 0.00003 0.00000 0.00019 0.00019 1.93765 A44 1.91396 -0.00001 -0.00004 -0.00017 -0.00021 1.91375 A45 1.91396 -0.00001 -0.00004 -0.00017 -0.00021 1.91375 A46 1.88849 0.00000 0.00014 0.00008 0.00022 1.88871 A47 2.07794 0.00004 -0.00011 0.00017 0.00006 2.07800 A48 2.17404 0.00005 -0.00009 0.00022 0.00014 2.17417 A49 2.01953 -0.00002 0.00001 -0.00011 -0.00010 2.01943 A50 2.08962 -0.00003 0.00007 -0.00011 -0.00004 2.08958 A51 2.08552 0.00001 -0.00002 0.00005 0.00003 2.08555 A52 2.11327 0.00001 -0.00002 0.00006 0.00004 2.11331 A53 2.08439 -0.00002 0.00004 -0.00012 -0.00007 2.08432 A54 2.12097 -0.00000 -0.00004 0.00001 -0.00003 2.12094 A55 2.09920 -0.00001 0.00002 -0.00007 -0.00004 2.09916 A56 2.06302 0.00001 0.00002 0.00006 0.00008 2.06309 A57 2.06238 0.00002 0.00008 -0.00000 0.00008 2.06245 A58 2.07324 0.00001 -0.00006 0.00013 0.00007 2.07331 A59 2.14757 -0.00004 -0.00002 -0.00013 -0.00015 2.14742 A60 2.11285 -0.00001 -0.00002 -0.00004 -0.00005 2.11279 A61 2.10053 -0.00001 -0.00004 -0.00005 -0.00009 2.10045 A62 2.06980 0.00002 0.00006 0.00009 0.00014 2.06995 A63 2.09504 0.00001 -0.00007 0.00009 0.00002 2.09505 A64 2.07109 -0.00000 0.00015 -0.00014 0.00002 2.07110 A65 2.11706 -0.00000 -0.00008 0.00004 -0.00003 2.11703 A66 2.07531 -0.00000 -0.00004 0.00006 0.00002 2.07533 A67 2.10951 -0.00003 -0.00001 -0.00011 -0.00012 2.10939 A68 2.09837 0.00003 0.00005 0.00005 0.00010 2.09847 A69 1.89683 -0.00001 -0.00015 0.00007 -0.00008 1.89675 A70 1.93717 -0.00000 0.00004 -0.00006 -0.00002 1.93715 A71 1.93717 -0.00000 0.00004 -0.00006 -0.00002 1.93715 A72 1.90872 0.00000 0.00001 -0.00000 0.00001 1.90873 A73 1.90872 0.00000 0.00001 -0.00000 0.00001 1.90873 A74 1.87497 0.00001 0.00005 0.00005 0.00010 1.87507 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 -1.04191 -0.00000 -0.00006 0.00001 -0.00005 -1.04197 D4 2.09968 -0.00000 -0.00006 0.00001 -0.00005 2.09963 D5 1.04191 0.00000 0.00006 -0.00001 0.00005 1.04197 D6 -2.09968 0.00000 0.00006 -0.00001 0.00005 -2.09963 D7 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 -0.00000 0.00000 -0.00000 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-0.00017 -0.00034 1.06622 D48 3.11537 -0.00001 -0.00001 -0.00018 -0.00018 3.11519 D49 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D50 -1.05063 -0.00002 -0.00009 -0.00017 -0.00026 -1.05089 D51 1.05063 0.00002 0.00009 0.00017 0.00026 1.05089 D52 1.02441 0.00000 0.00008 -0.00000 0.00008 1.02449 D53 3.11537 -0.00001 -0.00001 -0.00018 -0.00018 3.11519 D54 -1.06656 0.00002 0.00017 0.00017 0.00034 -1.06622 D55 -1.02441 -0.00000 -0.00008 0.00000 -0.00008 -1.02449 D56 1.06656 -0.00002 -0.00017 -0.00017 -0.00034 1.06622 D57 -3.11537 0.00001 0.00001 0.00018 0.00018 -3.11519 D58 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D59 1.03568 -0.00000 0.00006 -0.00005 0.00001 1.03569 D60 -1.03568 0.00000 -0.00006 0.00005 -0.00001 -1.03569 D61 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D62 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D64 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D65 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 0.00000 0.00000 D85 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D87 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D88 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D89 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D90 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D91 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D92 -1.04191 -0.00000 -0.00006 0.00001 -0.00005 -1.04197 D93 1.04191 0.00000 0.00006 -0.00001 0.00005 1.04197 D94 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D95 2.09968 -0.00000 -0.00006 0.00001 -0.00005 2.09963 D96 -2.09968 0.00000 0.00006 -0.00001 0.00005 -2.09963 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002264 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-1.581908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442776 0.000000 -0.015789 2 6 0 0.289954 0.000000 1.493551 3 6 0 1.516419 0.000000 2.342447 4 6 0 2.813867 0.000000 1.811039 5 6 0 3.922473 0.000000 2.636554 6 6 0 3.760879 -0.000000 4.025722 7 6 0 2.474333 -0.000000 4.574191 8 6 0 1.372943 -0.000000 3.731582 9 1 0 0.371365 -0.000000 4.142555 10 1 0 2.324011 -0.000000 5.644492 11 8 0 4.909250 -0.000000 4.752811 12 6 0 4.827614 -0.000000 6.177573 13 6 0 6.250277 -0.000000 6.711148 14 6 0 6.279115 -0.000000 8.230306 15 8 0 7.649606 -0.000000 8.628260 16 6 0 7.952322 -0.000000 9.953317 17 6 0 7.006372 -0.000000 10.983461 18 6 0 7.433661 -0.000000 12.302731 19 6 0 8.791175 -0.000000 12.630506 20 6 0 9.724673 -0.000000 11.584396 21 6 0 9.315907 -0.000000 10.264021 22 1 0 10.033298 -0.000000 9.453203 23 1 0 10.785751 -0.000000 11.798300 24 6 0 9.182700 -0.000000 14.069793 25 6 0 10.656661 -0.000000 14.428825 26 1 0 10.751207 -0.000000 15.512491 27 1 0 11.158983 -0.881193 14.021205 28 1 0 11.158983 0.881192 14.021205 29 8 0 8.337998 -0.000000 14.946862 30 1 0 6.712332 -0.000000 13.110037 31 1 0 5.947174 -0.000000 10.768419 32 1 0 5.778371 0.887950 8.633022 33 1 0 5.778371 -0.887950 8.633022 34 1 0 6.778434 -0.880127 6.337685 35 1 0 6.778434 0.880127 6.337685 36 1 0 4.281015 0.887950 6.515440 37 1 0 4.281015 -0.887950 6.515440 38 1 0 4.926049 0.000000 2.230463 39 1 0 2.965889 0.000000 0.739344 40 8 0 -0.818522 0.000000 1.997587 41 1 0 -0.547399 0.000000 -0.466150 42 1 0 0.994525 0.881192 -0.353510 43 1 0 0.994525 -0.881192 -0.353510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517058 0.000000 3 C 2.591137 1.491590 0.000000 4 C 2.993222 2.543803 1.402057 0.000000 5 C 4.375296 3.808103 2.423963 1.382202 0.000000 6 C 5.229113 4.296418 2.805533 2.408661 1.398535 7 C 5.019476 3.776486 2.428637 2.783934 2.418997 8 C 3.861089 2.486292 1.396525 2.400988 2.774742 9 H 4.158958 2.650255 2.133433 3.376652 3.857254 10 H 5.964716 4.622521 3.399368 3.864624 3.406285 11 O 6.533678 5.653376 4.161869 3.611738 2.335010 12 C 7.588448 6.521535 5.066774 4.808513 3.654873 13 C 8.886999 7.921411 6.441658 5.984980 4.692653 14 C 10.102522 9.014095 7.572989 7.294856 6.069912 15 O 11.254243 10.250294 8.782222 8.358161 7.056349 16 C 12.481041 11.414005 9.967256 9.628105 8.353126 17 C 12.808759 11.626205 10.237514 10.085158 8.898387 18 C 14.163983 12.956500 11.585379 11.463773 10.284134 19 C 15.153368 14.010800 12.600247 12.360787 11.116804 20 C 14.856579 13.814452 12.360787 11.969869 10.664400 21 C 13.579652 12.585267 11.116804 10.664400 9.341701 22 H 13.477387 12.581288 11.095048 10.512985 9.154720 23 H 15.701906 14.708827 13.241362 12.778745 11.447366 24 C 16.576788 15.402688 14.010800 13.814452 12.585267 25 C 17.690968 16.576788 15.153368 14.856579 13.579652 26 H 18.638435 17.491955 16.085129 15.834493 14.574683 27 H 17.681935 16.608865 15.170660 14.815722 13.518649 28 H 17.681935 16.608865 15.170660 14.815722 13.518649 29 O 16.917904 15.676817 14.331965 14.250118 13.078248 30 H 14.546293 13.273646 11.955689 11.952630 10.838688 31 H 12.107748 10.864037 9.519905 9.489587 8.380134 32 H 10.200930 9.048934 7.650099 7.491074 6.339593 33 H 10.200930 9.048934 7.650099 7.491074 6.339593 34 H 9.015643 8.144975 6.665234 6.081360 4.757048 35 H 9.015643 8.144975 6.665234 6.081360 4.757048 36 H 7.627418 6.475831 5.083829 5.007232 3.995343 37 H 7.627418 6.475831 5.083829 5.007232 3.995343 38 H 5.014518 4.694296 3.411469 2.153423 1.082624 39 H 2.633691 2.780189 2.161227 1.082424 2.124725 40 O 2.375828 1.217691 2.360270 3.637175 4.783859 41 H 1.087783 2.131101 3.485336 4.060013 5.441188 42 H 1.093153 2.164384 2.883932 2.961719 4.276665 43 H 1.093153 2.164384 2.883932 2.961719 4.276665 6 7 8 9 10 6 C 0.000000 7 C 1.398577 0.000000 8 C 2.405983 1.386740 0.000000 9 H 3.391527 2.146808 1.082616 0.000000 10 H 2.164488 1.080806 2.136294 2.463461 0.000000 11 O 1.359196 2.441459 3.680811 4.578734 2.734695 12 C 2.401747 2.847589 4.232921 4.898923 2.559727 13 C 3.661778 4.338702 5.715435 6.415549 4.068577 14 C 4.901025 5.276698 6.656503 7.184094 4.725387 15 O 6.025409 6.574110 7.960775 8.549522 6.104492 16 C 7.259792 7.677458 9.055286 9.551746 7.088290 17 C 7.677458 7.849721 9.182879 9.530021 7.101344 18 C 9.055286 9.182879 10.497470 10.791871 8.392893 19 C 9.967256 10.237514 11.585379 11.955689 9.519905 20 C 9.628105 10.085158 11.463773 11.952630 9.489587 21 C 8.353126 8.898387 10.284134 10.838688 8.380134 22 H 8.294625 8.996817 10.379725 11.025240 8.598802 23 H 10.476727 11.012149 12.396487 12.925551 10.462810 24 C 11.414005 11.626205 12.956500 13.273646 10.864037 25 C 12.481041 12.808759 14.163983 14.546293 12.107748 26 H 13.446582 13.716890 15.057943 15.395342 12.976711 27 H 12.466681 12.862571 14.227418 14.653904 12.206660 28 H 12.466681 12.862571 14.227418 14.653904 12.206660 29 O 11.841509 11.915322 13.202064 13.423870 11.077100 30 H 9.551746 9.530021 10.791871 10.982876 8.659776 31 H 7.088290 7.101344 8.392893 8.659776 6.275503 32 H 5.107440 5.308411 6.649839 7.084381 4.653211 33 H 5.107440 5.308411 6.649839 7.084381 4.653211 34 H 3.901978 4.733901 6.065123 6.829622 4.593150 35 H 3.901978 4.733901 6.065123 6.829622 4.593150 36 H 2.694011 2.796606 4.122524 4.658798 2.318808 37 H 2.694011 2.796606 4.122524 4.658798 2.318808 38 H 2.140228 3.391750 3.857191 4.939762 4.292575 39 H 3.381166 3.866222 3.389832 4.279415 4.946967 40 O 5.008417 4.181122 2.794505 2.452900 4.814086 41 H 6.224000 5.876726 4.616132 4.699393 6.751663 42 H 5.254226 5.220016 4.196151 4.623790 6.206454 43 H 5.254226 5.220016 4.196151 4.623790 6.206454 11 12 13 14 15 11 O 0.000000 12 C 1.427099 0.000000 13 C 2.373486 1.519431 0.000000 14 C 3.737580 2.514074 1.519431 0.000000 15 O 4.746436 3.737580 2.373486 1.427099 0.000000 16 C 6.025409 4.901025 3.661778 2.401747 1.359196 17 C 6.574110 5.276698 4.338702 2.847589 2.441459 18 C 7.960775 6.656503 5.715435 4.232921 3.680811 19 C 8.782222 7.572989 6.441658 5.066774 4.161869 20 C 8.358161 7.294856 5.984980 4.808513 3.611738 21 C 7.056349 6.069912 4.692653 3.654873 2.335010 22 H 6.953385 6.150521 4.672271 3.948338 2.522404 23 H 9.174540 8.190969 6.815398 5.748074 4.459211 24 C 10.250294 9.014095 7.921411 6.521535 5.653376 25 C 11.254243 10.102522 8.886999 7.588448 6.533678 26 H 12.243332 11.055752 9.885445 8.545749 7.550667 27 H 11.213331 10.118562 8.849228 7.623918 6.494312 28 H 11.213331 10.118562 8.849228 7.623918 6.494312 29 O 10.755231 9.445805 8.496209 7.025036 6.355991 30 H 8.549522 7.184094 6.415549 4.898923 4.578734 31 H 6.104492 4.725387 4.068577 2.559727 2.734695 32 H 4.074293 2.778781 2.169043 1.096074 2.071230 33 H 4.074293 2.778781 2.169043 1.096074 2.071230 34 H 2.603900 2.146150 1.092268 2.146150 2.603900 35 H 2.603900 2.146150 1.092268 2.146150 2.603900 36 H 2.071230 1.096074 2.169043 2.778781 4.074293 37 H 2.071230 1.096074 2.169043 2.778781 4.074293 38 H 2.522404 3.948338 4.672271 6.150521 6.953385 39 H 4.459211 5.748074 6.815398 8.190969 9.174540 40 O 6.355991 7.025036 8.496209 9.445805 10.755231 41 H 7.550667 8.545749 9.885445 11.055752 12.243332 42 H 6.494312 7.623918 8.849228 10.118562 11.213331 43 H 6.494312 7.623918 8.849228 10.118562 11.213331 16 17 18 19 20 16 C 0.000000 17 C 1.398577 0.000000 18 C 2.405983 1.386740 0.000000 19 C 2.805533 2.428637 1.396525 0.000000 20 C 2.408661 2.783934 2.400988 1.402057 0.000000 21 C 1.398535 2.418997 2.774742 2.423963 1.382202 22 H 2.140228 3.391750 3.857191 3.411469 2.153423 23 H 3.381166 3.866222 3.389832 2.161227 1.082424 24 C 4.296418 3.776486 2.486292 1.491590 2.543803 25 C 5.229113 5.019476 3.861089 2.591137 2.993222 26 H 6.224000 5.876726 4.616132 3.485336 4.060013 27 H 5.254226 5.220016 4.196151 2.883932 2.961719 28 H 5.254226 5.220016 4.196151 2.883932 2.961719 29 O 5.008417 4.181122 2.794505 2.360270 3.637175 30 H 3.391527 2.146808 1.082616 2.133433 3.376652 31 H 2.164488 1.080806 2.136294 3.399368 3.864624 32 H 2.694011 2.796606 4.122524 5.083829 5.007232 33 H 2.694011 2.796606 4.122524 5.083829 5.007232 34 H 3.901978 4.733901 6.065123 6.665234 6.081360 35 H 3.901978 4.733901 6.065123 6.665234 6.081360 36 H 5.107440 5.308411 6.649839 7.650099 7.491074 37 H 5.107440 5.308411 6.649839 7.650099 7.491074 38 H 8.294625 8.996817 10.379725 11.095048 10.512985 39 H 10.476727 11.012149 12.396487 13.241362 12.778745 40 O 11.841509 11.915322 13.202064 14.331965 14.250118 41 H 13.446582 13.716890 15.057943 16.085129 15.834493 42 H 12.466681 12.862571 14.227418 15.170660 14.815722 43 H 12.466681 12.862571 14.227418 15.170660 14.815722 21 22 23 24 25 21 C 0.000000 22 H 1.082624 0.000000 23 H 2.124725 2.462857 0.000000 24 C 3.808103 4.694296 2.780189 0.000000 25 C 4.375296 5.014518 2.633691 1.517058 0.000000 26 H 5.441188 6.101669 3.714352 2.131101 1.087783 27 H 4.276665 4.786471 2.420146 2.164384 1.093153 28 H 4.276665 4.786471 2.420146 2.164384 1.093153 29 O 4.783859 5.749290 3.988100 1.217691 2.375828 30 H 3.857254 4.939762 4.279415 2.650255 4.158958 31 H 3.406285 4.292575 4.946967 4.622521 5.964716 32 H 3.995343 4.423297 5.990100 6.475831 7.627418 33 H 3.995343 4.423297 5.990100 6.475831 7.627418 34 H 4.757048 4.590776 6.830193 8.144975 9.015643 35 H 4.757048 4.590776 6.830193 8.144975 9.015643 36 H 6.339593 6.519790 8.426663 9.048934 10.200930 37 H 6.339593 6.519790 8.426663 9.048934 10.200930 38 H 9.154720 8.846014 11.219608 12.581288 13.477387 39 H 11.447366 11.219608 13.544399 14.708827 15.701906 40 O 13.078248 13.166177 15.189244 15.676817 16.917904 41 H 14.574683 14.503266 16.699013 17.491955 18.638435 42 H 13.518649 13.365910 15.630455 16.608865 17.681935 43 H 13.518649 13.365910 15.630455 16.608865 17.681935 26 27 28 29 30 26 H 0.000000 27 H 1.779527 0.000000 28 H 1.779527 1.762385 0.000000 29 O 2.478611 3.096982 3.096982 0.000000 30 H 4.699393 4.623790 4.623790 2.452900 0.000000 31 H 6.751663 6.206454 6.206454 4.814086 2.463461 32 H 8.534908 7.817504 7.614693 6.870570 4.658798 33 H 8.534908 7.614693 7.817504 6.870570 4.658798 34 H 10.036664 8.844529 9.018201 8.793452 6.829622 35 H 10.036664 9.018201 8.844529 8.793452 6.829622 36 H 11.117498 10.333093 10.180520 9.398747 7.084381 37 H 11.117498 10.180520 10.333093 9.398747 7.084381 38 H 14.503266 13.365910 13.365910 13.166177 11.025240 39 H 16.699013 15.630455 15.630455 15.189244 12.925551 40 O 17.790763 16.994249 16.994249 15.859558 13.423870 41 H 19.569760 18.646698 18.646698 17.790763 15.395342 42 H 18.646698 17.693351 17.605359 16.994249 14.653904 43 H 18.646698 17.605359 17.693351 16.994249 14.653904 31 32 33 34 35 31 H 0.000000 32 H 2.318808 0.000000 33 H 2.318808 1.775900 0.000000 34 H 4.593150 3.065093 2.503749 0.000000 35 H 4.593150 2.503749 3.065093 1.760254 0.000000 36 H 4.653211 2.593497 3.143254 3.065093 2.503749 37 H 4.653211 3.143254 2.593497 2.503749 3.065093 38 H 8.598802 6.519790 6.519790 4.590776 4.590776 39 H 10.462810 8.426663 8.426663 6.830193 6.830193 40 O 11.077100 9.398747 9.398747 8.793452 8.793452 41 H 12.976711 11.117498 11.117498 10.036664 10.036664 42 H 12.206660 10.180520 10.333093 9.018201 8.844529 43 H 12.206660 10.333093 10.180520 8.844529 9.018201 36 37 38 39 40 36 H 0.000000 37 H 1.775900 0.000000 38 H 4.423297 4.423297 0.000000 39 H 5.990100 5.990100 2.462857 0.000000 40 O 6.870570 6.870570 5.749290 3.988100 0.000000 41 H 8.534908 8.534908 6.101669 3.714352 2.478611 42 H 7.614693 7.817504 4.786471 2.420146 3.096982 43 H 7.817504 7.614693 4.786471 2.420146 3.096982 41 42 43 41 H 0.000000 42 H 1.779527 0.000000 43 H 1.779527 1.762385 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 8.845484 0.179207 2 6 0 -0.000000 7.701344 -0.816989 3 6 0 -0.000000 6.300123 -0.305695 4 6 0 -0.000000 5.984934 1.060475 5 6 0 -0.000000 4.670851 1.489038 6 6 0 -0.000000 3.629896 0.555060 7 6 0 -0.000000 3.924861 -0.812059 8 6 0 -0.000000 5.248735 -1.224860 9 1 0 -0.000000 5.491438 -2.279920 10 1 0 -0.000000 3.137752 -1.552736 11 8 0 -0.000000 2.373218 1.072916 12 6 0 -0.000000 1.257037 0.183673 13 6 0 -0.000000 0.000000 1.037213 14 6 0 -0.000000 -1.257037 0.183673 15 8 0 -0.000000 -2.373218 1.072916 16 6 0 -0.000000 -3.629896 0.555060 17 6 0 -0.000000 -3.924861 -0.812059 18 6 0 -0.000000 -5.248735 -1.224860 19 6 0 -0.000000 -6.300123 -0.305695 20 6 0 -0.000000 -5.984934 1.060475 21 6 0 -0.000000 -4.670851 1.489038 22 1 0 0.000000 -4.423007 2.542911 23 1 0 0.000000 -6.772200 1.803344 24 6 0 -0.000000 -7.701344 -0.816989 25 6 0 -0.000000 -8.845484 0.179207 26 1 0 0.000000 -9.784880 -0.369251 27 1 0 0.881192 -8.802679 0.824692 28 1 0 -0.881192 -8.802679 0.824692 29 8 0 0.000000 -7.929779 -2.013061 30 1 0 -0.000000 -5.491438 -2.279920 31 1 0 -0.000000 -3.137752 -1.552736 32 1 0 -0.887950 -1.296748 -0.457690 33 1 0 0.887950 -1.296748 -0.457690 34 1 0 0.880127 0.000000 1.684071 35 1 0 -0.880127 -0.000000 1.684071 36 1 0 -0.887950 1.296748 -0.457690 37 1 0 0.887950 1.296748 -0.457690 38 1 0 0.000000 4.423007 2.542911 39 1 0 0.000000 6.772200 1.803344 40 8 0 0.000000 7.929779 -2.013061 41 1 0 0.000000 9.784880 -0.369251 42 1 0 -0.881192 8.802679 0.824692 43 1 0 0.881192 8.802679 0.824692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927397 0.0508100 0.0489631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1634.5459064025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 741 RedAO= T EigKep= 1.54D-06 NBF= 264 108 116 253 NBsUse= 737 1.00D-06 EigRej= 7.55D-07 NBFU= 262 108 116 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/420165/Gau-1531.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 (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) 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. SCF Done: E(RB3LYP) = -1037.27197799 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000848 -0.000000000 0.000001659 2 6 0.000007479 0.000000000 -0.000010144 3 6 -0.000006898 -0.000000000 0.000027941 4 6 0.000021758 0.000000000 -0.000001571 5 6 -0.000011884 0.000000000 -0.000011270 6 6 -0.000014889 -0.000000000 0.000004074 7 6 0.000012975 0.000000000 -0.000003504 8 6 0.000000549 0.000000000 -0.000021408 9 1 0.000004316 -0.000000000 0.000003097 10 1 -0.000003106 -0.000000000 0.000000561 11 8 0.000009445 0.000000000 -0.000034206 12 6 -0.000009817 -0.000000000 0.000028301 13 6 -0.000001610 -0.000000000 0.000001138 14 6 -0.000029955 -0.000000000 -0.000000178 15 8 0.000035398 0.000000000 0.000002497 16 6 -0.000008804 -0.000000000 0.000012679 17 6 0.000007628 0.000000000 -0.000011065 18 6 0.000020367 -0.000000000 0.000006619 19 6 -0.000028642 -0.000000000 -0.000002810 20 6 0.000008734 0.000000000 -0.000019990 21 6 0.000006665 -0.000000000 0.000014961 22 1 -0.000002441 0.000000000 0.000000465 23 1 -0.000007580 -0.000000000 0.000001595 24 6 0.000012057 0.000000000 -0.000003670 25 6 -0.000001282 -0.000000000 -0.000001353 26 1 -0.000002239 0.000000000 -0.000001156 27 1 -0.000000779 -0.000000353 0.000001376 28 1 -0.000000779 0.000000353 0.000001376 29 8 -0.000002194 -0.000000000 0.000004173 30 1 -0.000001481 0.000000000 -0.000005101 31 1 -0.000001564 -0.000000000 0.000002741 32 1 0.000001025 -0.000001994 -0.000002432 33 1 0.000001025 0.000001994 -0.000002432 34 1 -0.000003439 0.000001798 0.000002432 35 1 -0.000003439 -0.000001798 0.000002432 36 1 0.000002635 -0.000001994 -0.000000156 37 1 0.000002635 0.000001994 -0.000000156 38 1 -0.000001252 -0.000000000 0.000002147 39 1 -0.000004031 -0.000000000 0.000006615 40 8 -0.000004665 -0.000000000 0.000000677 41 1 0.000000344 0.000000000 0.000002497 42 1 -0.000001557 0.000000353 0.000000276 43 1 -0.000001557 -0.000000353 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035398 RMS 0.000008762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032683 RMS 0.000004903 Search for a local minimum. Step number 7 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.56D-07 DEPred=-1.58D-07 R= 9.89D-01 Trust test= 9.89D-01 RLast= 1.43D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.00237 0.00369 0.00369 Eigenvalues --- 0.00369 0.00369 0.01274 0.01274 0.01514 Eigenvalues --- 0.01514 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.03551 0.04611 0.05155 0.05155 0.05604 Eigenvalues --- 0.05696 0.06931 0.06998 0.07180 0.07180 Eigenvalues --- 0.08080 0.10671 0.10862 0.12030 0.13450 Eigenvalues --- 0.13450 0.15127 0.15397 0.15919 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16027 0.16077 Eigenvalues --- 0.20480 0.21953 0.21973 0.22000 0.22266 Eigenvalues --- 0.22637 0.22960 0.23066 0.23831 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25010 0.25336 0.25427 0.28085 0.28513 Eigenvalues --- 0.28519 0.28519 0.28519 0.28904 0.30101 Eigenvalues --- 0.32377 0.32377 0.34368 0.34503 0.34782 Eigenvalues --- 0.34806 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34860 0.34977 0.37162 0.37424 0.38231 Eigenvalues --- 0.38691 0.39252 0.41130 0.41422 0.41790 Eigenvalues --- 0.41790 0.41790 0.41790 0.42024 0.45949 Eigenvalues --- 0.53239 0.74643 0.76892 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.40272921D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05570 -0.05965 0.00339 0.00057 Iteration 1 RMS(Cart)= 0.00006629 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.27D-07 for atom 42. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86682 -0.00000 -0.00000 -0.00002 -0.00002 2.86681 R2 2.05561 -0.00000 -0.00000 -0.00000 -0.00001 2.05560 R3 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R4 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R5 2.81870 0.00000 -0.00000 0.00001 0.00001 2.81870 R6 2.30110 0.00000 -0.00000 0.00001 0.00001 2.30111 R7 2.64950 0.00001 -0.00001 0.00002 0.00002 2.64952 R8 2.63905 -0.00002 -0.00001 -0.00004 -0.00005 2.63900 R9 2.61198 -0.00002 0.00000 -0.00003 -0.00003 2.61195 R10 2.04548 -0.00001 -0.00000 -0.00002 -0.00002 2.04546 R11 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R12 2.04586 -0.00000 -0.00000 -0.00000 -0.00000 2.04586 R13 2.64293 -0.00001 -0.00000 -0.00003 -0.00003 2.64290 R14 2.56851 0.00000 0.00002 -0.00001 0.00002 2.56853 R15 2.62056 -0.00000 -0.00000 -0.00000 -0.00001 2.62055 R16 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R17 2.04585 -0.00000 -0.00000 -0.00001 -0.00001 2.04584 R18 2.69683 0.00003 -0.00001 0.00011 0.00010 2.69693 R19 2.87131 -0.00000 0.00000 -0.00001 -0.00001 2.87130 R20 2.07128 -0.00000 -0.00000 -0.00001 -0.00001 2.07127 R21 2.07128 -0.00000 -0.00000 -0.00001 -0.00001 2.07127 R22 2.87131 -0.00000 0.00000 -0.00001 -0.00001 2.87130 R23 2.06409 -0.00000 -0.00000 -0.00001 -0.00001 2.06408 R24 2.06409 -0.00000 -0.00000 -0.00001 -0.00001 2.06408 R25 2.69683 0.00003 -0.00001 0.00011 0.00010 2.69693 R26 2.07128 -0.00000 -0.00000 -0.00001 -0.00001 2.07127 R27 2.07128 -0.00000 -0.00000 -0.00001 -0.00001 2.07127 R28 2.56851 0.00000 0.00002 -0.00001 0.00002 2.56853 R29 2.64293 -0.00001 -0.00000 -0.00003 -0.00003 2.64290 R30 2.64285 0.00000 -0.00000 0.00000 0.00000 2.64285 R31 2.62056 -0.00000 -0.00000 -0.00000 -0.00001 2.62055 R32 2.04243 0.00000 -0.00000 0.00000 0.00000 2.04243 R33 2.63905 -0.00002 -0.00001 -0.00004 -0.00005 2.63900 R34 2.04585 -0.00000 -0.00000 -0.00001 -0.00001 2.04584 R35 2.64950 0.00001 -0.00001 0.00002 0.00002 2.64952 R36 2.81870 0.00000 -0.00000 0.00001 0.00001 2.81870 R37 2.61198 -0.00002 0.00000 -0.00003 -0.00003 2.61195 R38 2.04548 -0.00001 -0.00000 -0.00002 -0.00002 2.04546 R39 2.04586 -0.00000 -0.00000 -0.00000 -0.00000 2.04586 R40 2.86682 -0.00000 -0.00000 -0.00002 -0.00002 2.86681 R41 2.30110 0.00000 -0.00000 0.00001 0.00001 2.30111 R42 2.05561 -0.00000 -0.00000 -0.00000 -0.00001 2.05560 R43 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R44 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 A1 1.89675 -0.00000 -0.00001 -0.00002 -0.00003 1.89672 A2 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A3 1.93715 0.00000 0.00000 0.00000 0.00000 1.93715 A4 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90872 A5 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90872 A6 1.87507 0.00000 0.00001 0.00002 0.00003 1.87510 A7 2.07533 0.00001 -0.00000 0.00003 0.00003 2.07535 A8 2.09847 -0.00000 0.00001 -0.00002 -0.00001 2.09846 A9 2.10939 -0.00000 -0.00001 -0.00001 -0.00001 2.10938 A10 2.14742 -0.00000 -0.00001 -0.00002 -0.00003 2.14739 A11 2.07331 0.00000 0.00000 0.00001 0.00002 2.07333 A12 2.06245 0.00000 0.00001 0.00000 0.00001 2.06246 A13 2.11279 -0.00000 -0.00000 -0.00001 -0.00001 2.11278 A14 2.10045 -0.00000 -0.00001 -0.00002 -0.00002 2.10042 A15 2.06995 0.00000 0.00001 0.00002 0.00003 2.06998 A16 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A17 2.11703 0.00000 -0.00000 0.00001 0.00001 2.11704 A18 2.07110 -0.00000 0.00000 -0.00001 -0.00001 2.07110 A19 2.08958 0.00000 -0.00000 0.00001 0.00000 2.08959 A20 2.01943 0.00000 -0.00001 0.00001 0.00001 2.01944 A21 2.17417 -0.00000 0.00001 -0.00002 -0.00001 2.17416 A22 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A23 2.11331 0.00000 0.00000 0.00002 0.00002 2.11334 A24 2.08432 -0.00000 -0.00000 -0.00002 -0.00002 2.08430 A25 2.12094 0.00000 -0.00000 0.00000 -0.00000 2.12093 A26 2.06309 0.00000 0.00000 0.00003 0.00003 2.06312 A27 2.09916 -0.00001 -0.00000 -0.00003 -0.00003 2.09913 A28 2.07800 -0.00001 0.00000 -0.00006 -0.00005 2.07795 A29 1.87238 -0.00000 -0.00001 -0.00000 -0.00001 1.87237 A30 1.91375 0.00000 -0.00001 0.00001 -0.00001 1.91375 A31 1.91375 0.00000 -0.00001 0.00001 -0.00001 1.91375 A32 1.93765 -0.00000 0.00001 -0.00001 0.00000 1.93765 A33 1.93765 -0.00000 0.00001 -0.00001 0.00000 1.93765 A34 1.88871 0.00000 0.00002 0.00001 0.00002 1.88873 A35 1.94860 0.00001 -0.00001 0.00005 0.00004 1.94863 A36 1.90994 -0.00000 0.00000 -0.00002 -0.00002 1.90992 A37 1.90994 -0.00000 0.00000 -0.00002 -0.00002 1.90992 A38 1.90994 -0.00000 0.00000 -0.00002 -0.00002 1.90992 A39 1.90994 -0.00000 0.00000 -0.00002 -0.00002 1.90992 A40 1.87398 0.00000 0.00001 0.00001 0.00002 1.87400 A41 1.87238 -0.00000 -0.00001 -0.00000 -0.00001 1.87237 A42 1.93765 -0.00000 0.00001 -0.00001 0.00000 1.93765 A43 1.93765 -0.00000 0.00001 -0.00001 0.00000 1.93765 A44 1.91375 0.00000 -0.00001 0.00001 -0.00001 1.91375 A45 1.91375 0.00000 -0.00001 0.00001 -0.00001 1.91375 A46 1.88871 0.00000 0.00002 0.00001 0.00002 1.88873 A47 2.07800 -0.00001 0.00000 -0.00006 -0.00005 2.07795 A48 2.17417 -0.00000 0.00001 -0.00002 -0.00001 2.17416 A49 2.01943 0.00000 -0.00001 0.00001 0.00001 2.01944 A50 2.08958 0.00000 -0.00000 0.00001 0.00000 2.08959 A51 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A52 2.11331 0.00000 0.00000 0.00002 0.00002 2.11334 A53 2.08432 -0.00000 -0.00000 -0.00002 -0.00002 2.08430 A54 2.12094 0.00000 -0.00000 0.00000 -0.00000 2.12093 A55 2.09916 -0.00001 -0.00000 -0.00003 -0.00003 2.09913 A56 2.06309 0.00000 0.00000 0.00003 0.00003 2.06312 A57 2.06245 0.00000 0.00001 0.00000 0.00001 2.06246 A58 2.07331 0.00000 0.00000 0.00001 0.00002 2.07333 A59 2.14742 -0.00000 -0.00001 -0.00002 -0.00003 2.14739 A60 2.11279 -0.00000 -0.00000 -0.00001 -0.00001 2.11278 A61 2.10045 -0.00000 -0.00001 -0.00002 -0.00002 2.10042 A62 2.06995 0.00000 0.00001 0.00002 0.00003 2.06998 A63 2.09505 -0.00000 -0.00000 -0.00000 -0.00000 2.09505 A64 2.07110 -0.00000 0.00000 -0.00001 -0.00001 2.07110 A65 2.11703 0.00000 -0.00000 0.00001 0.00001 2.11704 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0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D12 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D20 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D21 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 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-0.00002 0.00000 -0.00002 1.06620 D48 3.11519 -0.00000 -0.00001 0.00000 -0.00001 3.11518 D49 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D50 -1.05089 0.00000 -0.00002 0.00000 -0.00001 -1.05090 D51 1.05089 -0.00000 0.00002 -0.00000 0.00001 1.05090 D52 1.02449 -0.00000 0.00001 -0.00000 0.00000 1.02449 D53 3.11519 -0.00000 -0.00001 0.00000 -0.00001 3.11518 D54 -1.06622 -0.00000 0.00002 -0.00000 0.00002 -1.06620 D55 -1.02449 0.00000 -0.00001 0.00000 -0.00000 -1.02449 D56 1.06622 0.00000 -0.00002 0.00000 -0.00002 1.06620 D57 -3.11519 0.00000 0.00001 -0.00000 0.00001 -3.11518 D58 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D59 1.03569 0.00000 0.00000 0.00001 0.00001 1.03570 D60 -1.03569 -0.00000 -0.00000 -0.00001 -0.00001 -1.03570 D61 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D62 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D64 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D65 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D66 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D67 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D68 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D69 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D70 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D71 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D72 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D73 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D74 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D75 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D76 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D78 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D79 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D80 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D81 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D82 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D83 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D86 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D87 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D88 -3.14159 -0.00000 -0.00000 -0.00000 0.00000 -3.14159 D89 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D90 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D91 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D92 -1.04197 -0.00000 -0.00000 -0.00002 -0.00002 -1.04199 D93 1.04197 0.00000 0.00000 0.00002 0.00002 1.04199 D94 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D95 2.09963 -0.00000 -0.00000 -0.00002 -0.00002 2.09961 D96 -2.09963 0.00000 0.00000 0.00002 0.00002 -2.09961 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-8.309002D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 -DE/DX = 0.0 ! ! R2 R(1,41) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,42) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,43) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4916 -DE/DX = 0.0 ! ! R6 R(2,40) 1.2177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3965 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3822 -DE/DX = 0.0 ! ! R10 R(4,39) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R12 R(5,38) 1.0826 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3986 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3592 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3867 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4271 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5194 -DE/DX = 0.0 ! ! R20 R(12,36) 1.0961 -DE/DX = 0.0 ! ! R21 R(12,37) 1.0961 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5194 -DE/DX = 0.0 ! ! R23 R(13,34) 1.0923 -DE/DX = 0.0 ! ! R24 R(13,35) 1.0923 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4271 -DE/DX = 0.0 ! ! R26 R(14,32) 1.0961 -DE/DX = 0.0 ! ! R27 R(14,33) 1.0961 -DE/DX = 0.0 ! ! R28 R(15,16) 1.3592 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R30 R(16,21) 1.3985 -DE/DX = 0.0 ! ! R31 R(17,18) 1.3867 -DE/DX = 0.0 ! ! R32 R(17,31) 1.0808 -DE/DX = 0.0 ! ! R33 R(18,19) 1.3965 -DE/DX = 0.0 ! ! R34 R(18,30) 1.0826 -DE/DX = 0.0 ! ! R35 R(19,20) 1.4021 -DE/DX = 0.0 ! ! R36 R(19,24) 1.4916 -DE/DX = 0.0 ! ! R37 R(20,21) 1.3822 -DE/DX = 0.0 ! ! R38 R(20,23) 1.0824 -DE/DX = 0.0 ! ! R39 R(21,22) 1.0826 -DE/DX = 0.0 ! ! R40 R(24,25) 1.5171 -DE/DX = 0.0 ! ! R41 R(24,29) 1.2177 -DE/DX = 0.0 ! ! R42 R(25,26) 1.0878 -DE/DX = 0.0 ! ! R43 R(25,27) 1.0932 -DE/DX = 0.0 ! ! R44 R(25,28) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,41) 108.6759 -DE/DX = 0.0 ! ! A2 A(2,1,42) 110.9906 -DE/DX = 0.0 ! ! A3 A(2,1,43) 110.9906 -DE/DX = 0.0 ! ! A4 A(41,1,42) 109.3619 -DE/DX = 0.0 ! ! A5 A(41,1,43) 109.3619 -DE/DX = 0.0 ! ! A6 A(42,1,43) 107.4336 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9075 -DE/DX = 0.0 ! ! A8 A(1,2,40) 120.2333 -DE/DX = 0.0 ! ! A9 A(3,2,40) 120.8592 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.038 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.7922 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.1698 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0541 -DE/DX = 0.0 ! ! A14 A(3,4,39) 120.3467 -DE/DX = 0.0 ! ! A15 A(5,4,39) 118.5992 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0378 -DE/DX = 0.0 ! ! A17 A(4,5,38) 121.2967 -DE/DX = 0.0 ! ! A18 A(6,5,38) 118.6655 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.7242 -DE/DX = 0.0 ! ! A20 A(5,6,11) 115.7048 -DE/DX = 0.0 ! ! A21 A(7,6,11) 124.571 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.4934 -DE/DX = 0.0 ! ! A23 A(6,7,10) 121.0839 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.4226 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.5206 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.2064 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.2729 -DE/DX = 0.0 ! ! A28 A(6,11,12) 119.0605 -DE/DX = 0.0 ! ! A29 A(11,12,13) 107.2794 -DE/DX = 0.0 ! ! A30 A(11,12,36) 109.65 -DE/DX = 0.0 ! ! A31 A(11,12,37) 109.65 -DE/DX = 0.0 ! ! A32 A(13,12,36) 111.0191 -DE/DX = 0.0 ! ! A33 A(13,12,37) 111.0191 -DE/DX = 0.0 ! ! A34 A(36,12,37) 108.215 -DE/DX = 0.0 ! ! A35 A(12,13,14) 111.6463 -DE/DX = 0.0 ! ! A36 A(12,13,34) 109.4313 -DE/DX = 0.0 ! ! A37 A(12,13,35) 109.4313 -DE/DX = 0.0 ! ! A38 A(14,13,34) 109.4313 -DE/DX = 0.0 ! ! A39 A(14,13,35) 109.4313 -DE/DX = 0.0 ! ! A40 A(34,13,35) 107.3712 -DE/DX = 0.0 ! ! A41 A(13,14,15) 107.2794 -DE/DX = 0.0 ! ! A42 A(13,14,32) 111.0191 -DE/DX = 0.0 ! ! A43 A(13,14,33) 111.0191 -DE/DX = 0.0 ! ! A44 A(15,14,32) 109.65 -DE/DX = 0.0 ! ! A45 A(15,14,33) 109.65 -DE/DX = 0.0 ! ! A46 A(32,14,33) 108.215 -DE/DX = 0.0 ! ! A47 A(14,15,16) 119.0605 -DE/DX = 0.0 ! ! A48 A(15,16,17) 124.571 -DE/DX = 0.0 ! ! A49 A(15,16,21) 115.7048 -DE/DX = 0.0 ! ! A50 A(17,16,21) 119.7242 -DE/DX = 0.0 ! ! A51 A(16,17,18) 119.4934 -DE/DX = 0.0 ! ! A52 A(16,17,31) 121.0839 -DE/DX = 0.0 ! ! A53 A(18,17,31) 119.4226 -DE/DX = 0.0 ! ! A54 A(17,18,19) 121.5206 -DE/DX = 0.0 ! ! A55 A(17,18,30) 120.2729 -DE/DX = 0.0 ! ! A56 A(19,18,30) 118.2064 -DE/DX = 0.0 ! ! A57 A(18,19,20) 118.1698 -DE/DX = 0.0 ! ! A58 A(18,19,24) 118.7922 -DE/DX = 0.0 ! ! A59 A(20,19,24) 123.038 -DE/DX = 0.0 ! ! A60 A(19,20,21) 121.0541 -DE/DX = 0.0 ! ! A61 A(19,20,23) 120.3467 -DE/DX = 0.0 ! ! A62 A(21,20,23) 118.5992 -DE/DX = 0.0 ! ! A63 A(16,21,20) 120.0378 -DE/DX = 0.0 ! ! A64 A(16,21,22) 118.6655 -DE/DX = 0.0 ! ! A65 A(20,21,22) 121.2967 -DE/DX = 0.0 ! ! A66 A(19,24,25) 118.9075 -DE/DX = 0.0 ! ! A67 A(19,24,29) 120.8592 -DE/DX = 0.0 ! ! A68 A(25,24,29) 120.2333 -DE/DX = 0.0 ! ! A69 A(24,25,26) 108.6759 -DE/DX = 0.0 ! ! A70 A(24,25,27) 110.9906 -DE/DX = 0.0 ! ! A71 A(24,25,28) 110.9906 -DE/DX = 0.0 ! ! A72 A(26,25,27) 109.3619 -DE/DX = 0.0 ! ! A73 A(26,25,28) 109.3619 -DE/DX = 0.0 ! ! A74 A(27,25,28) 107.4336 -DE/DX = 0.0 ! ! D1 D(41,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(41,1,2,40) 0.0 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) -59.7002 -DE/DX = 0.0 ! ! D4 D(42,1,2,40) 120.2998 -DE/DX = 0.0 ! ! D5 D(43,1,2,3) 59.7002 -DE/DX = 0.0 ! ! D6 D(43,1,2,40) -120.2998 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(40,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(40,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,39) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,39) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,38) 180.0 -DE/DX = 0.0 ! ! D21 D(39,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(39,4,5,38) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(38,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(38,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D32 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D37 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(6,11,12,36) -59.3406 -DE/DX = 0.0 ! ! D39 D(6,11,12,37) 59.3406 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D41 D(11,12,13,34) -58.6988 -DE/DX = 0.0 ! ! D42 D(11,12,13,35) 58.6988 -DE/DX = 0.0 ! ! D43 D(36,12,13,14) 60.2115 -DE/DX = 0.0 ! ! D44 D(36,12,13,34) -178.4873 -DE/DX = 0.0 ! ! D45 D(36,12,13,35) -61.0897 -DE/DX = 0.0 ! ! D46 D(37,12,13,14) -60.2115 -DE/DX = 0.0 ! ! D47 D(37,12,13,34) 61.0897 -DE/DX = 0.0 ! ! D48 D(37,12,13,35) 178.4873 -DE/DX = 0.0 ! ! D49 D(12,13,14,15) -180.0 -DE/DX = 0.0 ! ! D50 D(12,13,14,32) -60.2115 -DE/DX = 0.0 ! ! D51 D(12,13,14,33) 60.2115 -DE/DX = 0.0 ! ! D52 D(34,13,14,15) 58.6988 -DE/DX = 0.0 ! ! D53 D(34,13,14,32) 178.4873 -DE/DX = 0.0 ! ! D54 D(34,13,14,33) -61.0897 -DE/DX = 0.0 ! ! D55 D(35,13,14,15) -58.6988 -DE/DX = 0.0 ! ! D56 D(35,13,14,32) 61.0897 -DE/DX = 0.0 ! ! D57 D(35,13,14,33) -178.4873 -DE/DX = 0.0 ! ! D58 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D59 D(32,14,15,16) 59.3406 -DE/DX = 0.0 ! ! D60 D(33,14,15,16) -59.3406 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D62 D(14,15,16,21) 180.0 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) -180.0 -DE/DX = 0.0 ! ! D64 D(15,16,17,31) 0.0 -DE/DX = 0.0 ! ! D65 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D66 D(21,16,17,31) 180.0 -DE/DX = 0.0 ! ! D67 D(15,16,21,20) 180.0 -DE/DX = 0.0 ! ! D68 D(15,16,21,22) 0.0 -DE/DX = 0.0 ! ! D69 D(17,16,21,20) 0.0 -DE/DX = 0.0 ! ! D70 D(17,16,21,22) 180.0 -DE/DX = 0.0 ! ! D71 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D72 D(16,17,18,30) 180.0 -DE/DX = 0.0 ! ! D73 D(31,17,18,19) 180.0 -DE/DX = 0.0 ! ! D74 D(31,17,18,30) 0.0 -DE/DX = 0.0 ! ! D75 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D76 D(17,18,19,24) 180.0 -DE/DX = 0.0 ! ! D77 D(30,18,19,20) 180.0 -DE/DX = 0.0 ! ! D78 D(30,18,19,24) 0.0 -DE/DX = 0.0 ! ! D79 D(18,19,20,21) 0.0 -DE/DX = 0.0 ! ! D80 D(18,19,20,23) 180.0 -DE/DX = 0.0 ! ! D81 D(24,19,20,21) 180.0 -DE/DX = 0.0 ! ! D82 D(24,19,20,23) 0.0 -DE/DX = 0.0 ! ! D83 D(18,19,24,25) 180.0 -DE/DX = 0.0 ! ! D84 D(18,19,24,29) 0.0 -DE/DX = 0.0 ! ! D85 D(20,19,24,25) 0.0 -DE/DX = 0.0 ! ! D86 D(20,19,24,29) -180.0 -DE/DX = 0.0 ! ! D87 D(19,20,21,16) 0.0 -DE/DX = 0.0 ! ! D88 D(19,20,21,22) -180.0 -DE/DX = 0.0 ! ! D89 D(23,20,21,16) 180.0 -DE/DX = 0.0 ! ! D90 D(23,20,21,22) 0.0 -DE/DX = 0.0 ! ! D91 D(19,24,25,26) -180.0 -DE/DX = 0.0 ! ! D92 D(19,24,25,27) -59.7002 -DE/DX = 0.0 ! ! D93 D(19,24,25,28) 59.7002 -DE/DX = 0.0 ! ! D94 D(29,24,25,26) 0.0 -DE/DX = 0.0 ! ! D95 D(29,24,25,27) 120.2998 -DE/DX = 0.0 ! ! D96 D(29,24,25,28) -120.2998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442776 0.000000 -0.015789 2 6 0 0.289954 0.000000 1.493551 3 6 0 1.516419 0.000000 2.342447 4 6 0 2.813867 0.000000 1.811039 5 6 0 3.922473 0.000000 2.636554 6 6 0 3.760879 -0.000000 4.025722 7 6 0 2.474333 -0.000000 4.574191 8 6 0 1.372943 -0.000000 3.731582 9 1 0 0.371365 -0.000000 4.142555 10 1 0 2.324011 -0.000000 5.644492 11 8 0 4.909250 -0.000000 4.752811 12 6 0 4.827614 -0.000000 6.177573 13 6 0 6.250277 -0.000000 6.711148 14 6 0 6.279115 -0.000000 8.230306 15 8 0 7.649606 -0.000000 8.628260 16 6 0 7.952322 -0.000000 9.953317 17 6 0 7.006372 -0.000000 10.983461 18 6 0 7.433661 -0.000000 12.302731 19 6 0 8.791175 -0.000000 12.630506 20 6 0 9.724673 -0.000000 11.584396 21 6 0 9.315907 -0.000000 10.264021 22 1 0 10.033298 -0.000000 9.453203 23 1 0 10.785751 -0.000000 11.798300 24 6 0 9.182700 -0.000000 14.069793 25 6 0 10.656661 -0.000000 14.428825 26 1 0 10.751207 -0.000000 15.512491 27 1 0 11.158983 -0.881193 14.021205 28 1 0 11.158983 0.881192 14.021205 29 8 0 8.337998 -0.000000 14.946862 30 1 0 6.712332 -0.000000 13.110037 31 1 0 5.947174 -0.000000 10.768419 32 1 0 5.778371 0.887950 8.633022 33 1 0 5.778371 -0.887950 8.633022 34 1 0 6.778434 -0.880127 6.337685 35 1 0 6.778434 0.880127 6.337685 36 1 0 4.281015 0.887950 6.515440 37 1 0 4.281015 -0.887950 6.515440 38 1 0 4.926049 0.000000 2.230463 39 1 0 2.965889 0.000000 0.739344 40 8 0 -0.818522 0.000000 1.997587 41 1 0 -0.547399 0.000000 -0.466150 42 1 0 0.994525 0.881192 -0.353510 43 1 0 0.994525 -0.881192 -0.353510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517058 0.000000 3 C 2.591137 1.491590 0.000000 4 C 2.993222 2.543803 1.402057 0.000000 5 C 4.375296 3.808103 2.423963 1.382202 0.000000 6 C 5.229113 4.296418 2.805533 2.408661 1.398535 7 C 5.019476 3.776486 2.428637 2.783934 2.418997 8 C 3.861089 2.486292 1.396525 2.400988 2.774742 9 H 4.158958 2.650255 2.133433 3.376652 3.857254 10 H 5.964716 4.622521 3.399368 3.864624 3.406285 11 O 6.533678 5.653376 4.161869 3.611738 2.335010 12 C 7.588448 6.521535 5.066774 4.808513 3.654873 13 C 8.886999 7.921411 6.441658 5.984980 4.692653 14 C 10.102522 9.014095 7.572989 7.294856 6.069912 15 O 11.254243 10.250294 8.782222 8.358161 7.056349 16 C 12.481041 11.414005 9.967256 9.628105 8.353126 17 C 12.808759 11.626205 10.237514 10.085158 8.898387 18 C 14.163983 12.956500 11.585379 11.463773 10.284134 19 C 15.153368 14.010800 12.600247 12.360787 11.116804 20 C 14.856579 13.814452 12.360787 11.969869 10.664400 21 C 13.579652 12.585267 11.116804 10.664400 9.341701 22 H 13.477387 12.581288 11.095048 10.512985 9.154720 23 H 15.701906 14.708827 13.241362 12.778745 11.447366 24 C 16.576788 15.402688 14.010800 13.814452 12.585267 25 C 17.690968 16.576788 15.153368 14.856579 13.579652 26 H 18.638435 17.491955 16.085129 15.834493 14.574683 27 H 17.681935 16.608865 15.170660 14.815722 13.518649 28 H 17.681935 16.608865 15.170660 14.815722 13.518649 29 O 16.917904 15.676817 14.331965 14.250118 13.078248 30 H 14.546293 13.273646 11.955689 11.952630 10.838688 31 H 12.107748 10.864037 9.519905 9.489587 8.380134 32 H 10.200930 9.048934 7.650099 7.491074 6.339593 33 H 10.200930 9.048934 7.650099 7.491074 6.339593 34 H 9.015643 8.144975 6.665234 6.081360 4.757048 35 H 9.015643 8.144975 6.665234 6.081360 4.757048 36 H 7.627418 6.475831 5.083829 5.007232 3.995343 37 H 7.627418 6.475831 5.083829 5.007232 3.995343 38 H 5.014518 4.694296 3.411469 2.153423 1.082624 39 H 2.633691 2.780189 2.161227 1.082424 2.124725 40 O 2.375828 1.217691 2.360270 3.637175 4.783859 41 H 1.087783 2.131101 3.485336 4.060013 5.441188 42 H 1.093153 2.164384 2.883932 2.961719 4.276665 43 H 1.093153 2.164384 2.883932 2.961719 4.276665 6 7 8 9 10 6 C 0.000000 7 C 1.398577 0.000000 8 C 2.405983 1.386740 0.000000 9 H 3.391527 2.146808 1.082616 0.000000 10 H 2.164488 1.080806 2.136294 2.463461 0.000000 11 O 1.359196 2.441459 3.680811 4.578734 2.734695 12 C 2.401747 2.847589 4.232921 4.898923 2.559727 13 C 3.661778 4.338702 5.715435 6.415549 4.068577 14 C 4.901025 5.276698 6.656503 7.184094 4.725387 15 O 6.025409 6.574110 7.960775 8.549522 6.104492 16 C 7.259792 7.677458 9.055286 9.551746 7.088290 17 C 7.677458 7.849721 9.182879 9.530021 7.101344 18 C 9.055286 9.182879 10.497470 10.791871 8.392893 19 C 9.967256 10.237514 11.585379 11.955689 9.519905 20 C 9.628105 10.085158 11.463773 11.952630 9.489587 21 C 8.353126 8.898387 10.284134 10.838688 8.380134 22 H 8.294625 8.996817 10.379725 11.025240 8.598802 23 H 10.476727 11.012149 12.396487 12.925551 10.462810 24 C 11.414005 11.626205 12.956500 13.273646 10.864037 25 C 12.481041 12.808759 14.163983 14.546293 12.107748 26 H 13.446582 13.716890 15.057943 15.395342 12.976711 27 H 12.466681 12.862571 14.227418 14.653904 12.206660 28 H 12.466681 12.862571 14.227418 14.653904 12.206660 29 O 11.841509 11.915322 13.202064 13.423870 11.077100 30 H 9.551746 9.530021 10.791871 10.982876 8.659776 31 H 7.088290 7.101344 8.392893 8.659776 6.275503 32 H 5.107440 5.308411 6.649839 7.084381 4.653211 33 H 5.107440 5.308411 6.649839 7.084381 4.653211 34 H 3.901978 4.733901 6.065123 6.829622 4.593150 35 H 3.901978 4.733901 6.065123 6.829622 4.593150 36 H 2.694011 2.796606 4.122524 4.658798 2.318808 37 H 2.694011 2.796606 4.122524 4.658798 2.318808 38 H 2.140228 3.391750 3.857191 4.939762 4.292575 39 H 3.381166 3.866222 3.389832 4.279415 4.946967 40 O 5.008417 4.181122 2.794505 2.452900 4.814086 41 H 6.224000 5.876726 4.616132 4.699393 6.751663 42 H 5.254226 5.220016 4.196151 4.623790 6.206454 43 H 5.254226 5.220016 4.196151 4.623790 6.206454 11 12 13 14 15 11 O 0.000000 12 C 1.427099 0.000000 13 C 2.373486 1.519431 0.000000 14 C 3.737580 2.514074 1.519431 0.000000 15 O 4.746436 3.737580 2.373486 1.427099 0.000000 16 C 6.025409 4.901025 3.661778 2.401747 1.359196 17 C 6.574110 5.276698 4.338702 2.847589 2.441459 18 C 7.960775 6.656503 5.715435 4.232921 3.680811 19 C 8.782222 7.572989 6.441658 5.066774 4.161869 20 C 8.358161 7.294856 5.984980 4.808513 3.611738 21 C 7.056349 6.069912 4.692653 3.654873 2.335010 22 H 6.953385 6.150521 4.672271 3.948338 2.522404 23 H 9.174540 8.190969 6.815398 5.748074 4.459211 24 C 10.250294 9.014095 7.921411 6.521535 5.653376 25 C 11.254243 10.102522 8.886999 7.588448 6.533678 26 H 12.243332 11.055752 9.885445 8.545749 7.550667 27 H 11.213331 10.118562 8.849228 7.623918 6.494312 28 H 11.213331 10.118562 8.849228 7.623918 6.494312 29 O 10.755231 9.445805 8.496209 7.025036 6.355991 30 H 8.549522 7.184094 6.415549 4.898923 4.578734 31 H 6.104492 4.725387 4.068577 2.559727 2.734695 32 H 4.074293 2.778781 2.169043 1.096074 2.071230 33 H 4.074293 2.778781 2.169043 1.096074 2.071230 34 H 2.603900 2.146150 1.092268 2.146150 2.603900 35 H 2.603900 2.146150 1.092268 2.146150 2.603900 36 H 2.071230 1.096074 2.169043 2.778781 4.074293 37 H 2.071230 1.096074 2.169043 2.778781 4.074293 38 H 2.522404 3.948338 4.672271 6.150521 6.953385 39 H 4.459211 5.748074 6.815398 8.190969 9.174540 40 O 6.355991 7.025036 8.496209 9.445805 10.755231 41 H 7.550667 8.545749 9.885445 11.055752 12.243332 42 H 6.494312 7.623918 8.849228 10.118562 11.213331 43 H 6.494312 7.623918 8.849228 10.118562 11.213331 16 17 18 19 20 16 C 0.000000 17 C 1.398577 0.000000 18 C 2.405983 1.386740 0.000000 19 C 2.805533 2.428637 1.396525 0.000000 20 C 2.408661 2.783934 2.400988 1.402057 0.000000 21 C 1.398535 2.418997 2.774742 2.423963 1.382202 22 H 2.140228 3.391750 3.857191 3.411469 2.153423 23 H 3.381166 3.866222 3.389832 2.161227 1.082424 24 C 4.296418 3.776486 2.486292 1.491590 2.543803 25 C 5.229113 5.019476 3.861089 2.591137 2.993222 26 H 6.224000 5.876726 4.616132 3.485336 4.060013 27 H 5.254226 5.220016 4.196151 2.883932 2.961719 28 H 5.254226 5.220016 4.196151 2.883932 2.961719 29 O 5.008417 4.181122 2.794505 2.360270 3.637175 30 H 3.391527 2.146808 1.082616 2.133433 3.376652 31 H 2.164488 1.080806 2.136294 3.399368 3.864624 32 H 2.694011 2.796606 4.122524 5.083829 5.007232 33 H 2.694011 2.796606 4.122524 5.083829 5.007232 34 H 3.901978 4.733901 6.065123 6.665234 6.081360 35 H 3.901978 4.733901 6.065123 6.665234 6.081360 36 H 5.107440 5.308411 6.649839 7.650099 7.491074 37 H 5.107440 5.308411 6.649839 7.650099 7.491074 38 H 8.294625 8.996817 10.379725 11.095048 10.512985 39 H 10.476727 11.012149 12.396487 13.241362 12.778745 40 O 11.841509 11.915322 13.202064 14.331965 14.250118 41 H 13.446582 13.716890 15.057943 16.085129 15.834493 42 H 12.466681 12.862571 14.227418 15.170660 14.815722 43 H 12.466681 12.862571 14.227418 15.170660 14.815722 21 22 23 24 25 21 C 0.000000 22 H 1.082624 0.000000 23 H 2.124725 2.462857 0.000000 24 C 3.808103 4.694296 2.780189 0.000000 25 C 4.375296 5.014518 2.633691 1.517058 0.000000 26 H 5.441188 6.101669 3.714352 2.131101 1.087783 27 H 4.276665 4.786471 2.420146 2.164384 1.093153 28 H 4.276665 4.786471 2.420146 2.164384 1.093153 29 O 4.783859 5.749290 3.988100 1.217691 2.375828 30 H 3.857254 4.939762 4.279415 2.650255 4.158958 31 H 3.406285 4.292575 4.946967 4.622521 5.964716 32 H 3.995343 4.423297 5.990100 6.475831 7.627418 33 H 3.995343 4.423297 5.990100 6.475831 7.627418 34 H 4.757048 4.590776 6.830193 8.144975 9.015643 35 H 4.757048 4.590776 6.830193 8.144975 9.015643 36 H 6.339593 6.519790 8.426663 9.048934 10.200930 37 H 6.339593 6.519790 8.426663 9.048934 10.200930 38 H 9.154720 8.846014 11.219608 12.581288 13.477387 39 H 11.447366 11.219608 13.544399 14.708827 15.701906 40 O 13.078248 13.166177 15.189244 15.676817 16.917904 41 H 14.574683 14.503266 16.699013 17.491955 18.638435 42 H 13.518649 13.365910 15.630455 16.608865 17.681935 43 H 13.518649 13.365910 15.630455 16.608865 17.681935 26 27 28 29 30 26 H 0.000000 27 H 1.779527 0.000000 28 H 1.779527 1.762385 0.000000 29 O 2.478611 3.096982 3.096982 0.000000 30 H 4.699393 4.623790 4.623790 2.452900 0.000000 31 H 6.751663 6.206454 6.206454 4.814086 2.463461 32 H 8.534908 7.817504 7.614693 6.870570 4.658798 33 H 8.534908 7.614693 7.817504 6.870570 4.658798 34 H 10.036664 8.844529 9.018201 8.793452 6.829622 35 H 10.036664 9.018201 8.844529 8.793452 6.829622 36 H 11.117498 10.333093 10.180520 9.398747 7.084381 37 H 11.117498 10.180520 10.333093 9.398747 7.084381 38 H 14.503266 13.365910 13.365910 13.166177 11.025240 39 H 16.699013 15.630455 15.630455 15.189244 12.925551 40 O 17.790763 16.994249 16.994249 15.859558 13.423870 41 H 19.569760 18.646698 18.646698 17.790763 15.395342 42 H 18.646698 17.693351 17.605359 16.994249 14.653904 43 H 18.646698 17.605359 17.693351 16.994249 14.653904 31 32 33 34 35 31 H 0.000000 32 H 2.318808 0.000000 33 H 2.318808 1.775900 0.000000 34 H 4.593150 3.065093 2.503749 0.000000 35 H 4.593150 2.503749 3.065093 1.760254 0.000000 36 H 4.653211 2.593497 3.143254 3.065093 2.503749 37 H 4.653211 3.143254 2.593497 2.503749 3.065093 38 H 8.598802 6.519790 6.519790 4.590776 4.590776 39 H 10.462810 8.426663 8.426663 6.830193 6.830193 40 O 11.077100 9.398747 9.398747 8.793452 8.793452 41 H 12.976711 11.117498 11.117498 10.036664 10.036664 42 H 12.206660 10.180520 10.333093 9.018201 8.844529 43 H 12.206660 10.333093 10.180520 8.844529 9.018201 36 37 38 39 40 36 H 0.000000 37 H 1.775900 0.000000 38 H 4.423297 4.423297 0.000000 39 H 5.990100 5.990100 2.462857 0.000000 40 O 6.870570 6.870570 5.749290 3.988100 0.000000 41 H 8.534908 8.534908 6.101669 3.714352 2.478611 42 H 7.614693 7.817504 4.786471 2.420146 3.096982 43 H 7.817504 7.614693 4.786471 2.420146 3.096982 41 42 43 41 H 0.000000 42 H 1.779527 0.000000 43 H 1.779527 1.762385 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 8.845484 0.179207 2 6 0 -0.000000 7.701344 -0.816989 3 6 0 -0.000000 6.300123 -0.305695 4 6 0 -0.000000 5.984934 1.060475 5 6 0 -0.000000 4.670851 1.489038 6 6 0 -0.000000 3.629896 0.555060 7 6 0 -0.000000 3.924861 -0.812059 8 6 0 -0.000000 5.248735 -1.224860 9 1 0 0.000000 5.491438 -2.279920 10 1 0 0.000000 3.137752 -1.552736 11 8 0 -0.000000 2.373218 1.072916 12 6 0 -0.000000 1.257037 0.183673 13 6 0 -0.000000 -0.000000 1.037213 14 6 0 -0.000000 -1.257037 0.183673 15 8 0 -0.000000 -2.373218 1.072916 16 6 0 -0.000000 -3.629896 0.555060 17 6 0 -0.000000 -3.924861 -0.812059 18 6 0 -0.000000 -5.248735 -1.224860 19 6 0 -0.000000 -6.300123 -0.305695 20 6 0 -0.000000 -5.984934 1.060475 21 6 0 -0.000000 -4.670851 1.489038 22 1 0 -0.000000 -4.423007 2.542911 23 1 0 0.000000 -6.772200 1.803344 24 6 0 -0.000000 -7.701344 -0.816989 25 6 0 -0.000000 -8.845484 0.179207 26 1 0 0.000000 -9.784880 -0.369251 27 1 0 0.881192 -8.802679 0.824692 28 1 0 -0.881192 -8.802679 0.824692 29 8 0 0.000000 -7.929779 -2.013061 30 1 0 -0.000000 -5.491438 -2.279920 31 1 0 -0.000000 -3.137752 -1.552736 32 1 0 -0.887950 -1.296748 -0.457690 33 1 0 0.887950 -1.296748 -0.457690 34 1 0 0.880127 -0.000000 1.684071 35 1 0 -0.880127 -0.000000 1.684071 36 1 0 -0.887950 1.296748 -0.457690 37 1 0 0.887950 1.296748 -0.457690 38 1 0 0.000000 4.423007 2.542911 39 1 0 0.000000 6.772200 1.803344 40 8 0 0.000000 7.929779 -2.013061 41 1 0 0.000000 9.784880 -0.369251 42 1 0 -0.881192 8.802679 0.824692 43 1 0 0.881192 8.802679 0.824692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927397 0.0508100 0.0489631 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17823 -19.17823 -19.10917 -19.10917 -10.26266 Alpha occ. eigenvalues -- -10.26266 -10.25760 -10.25760 -10.25302 -10.25301 Alpha occ. eigenvalues -- -10.19650 -10.19614 -10.19614 -10.19126 -10.19126 Alpha occ. eigenvalues -- -10.19035 -10.19035 -10.18721 -10.18721 -10.18712 Alpha occ. eigenvalues -- -10.18712 -10.17521 -10.17521 -1.09440 -1.09322 Alpha occ. eigenvalues -- -1.04345 -1.04345 -0.87920 -0.87712 -0.82973 Alpha occ. eigenvalues -- -0.78902 -0.77771 -0.77438 -0.76725 -0.74402 Alpha occ. eigenvalues -- -0.73531 -0.71358 -0.65844 -0.63476 -0.63316 Alpha occ. eigenvalues -- -0.62211 -0.61336 -0.56822 -0.56816 -0.56201 Alpha occ. eigenvalues -- -0.55020 -0.53132 -0.50427 -0.50291 -0.49161 Alpha occ. eigenvalues -- -0.48815 -0.48243 -0.46766 -0.46642 -0.45055 Alpha occ. eigenvalues -- -0.45011 -0.44365 -0.44285 -0.43750 -0.43656 Alpha occ. eigenvalues -- -0.42618 -0.42524 -0.42024 -0.41393 -0.40977 Alpha occ. eigenvalues -- -0.40072 -0.38781 -0.38615 -0.38252 -0.38182 Alpha occ. eigenvalues -- -0.37552 -0.37079 -0.36567 -0.34982 -0.34860 Alpha occ. eigenvalues -- -0.33819 -0.33645 -0.27738 -0.27728 -0.25750 Alpha occ. eigenvalues -- -0.25750 -0.24698 -0.24569 Alpha virt. eigenvalues -- -0.06279 -0.06278 -0.03073 -0.03061 -0.01485 Alpha virt. eigenvalues -- -0.00235 -0.00033 0.00691 0.01496 0.01497 Alpha virt. eigenvalues -- 0.02373 0.02377 0.02639 0.02884 0.03263 Alpha virt. eigenvalues -- 0.03267 0.03950 0.04239 0.04544 0.04732 Alpha virt. eigenvalues -- 0.05094 0.05406 0.05904 0.06091 0.06111 Alpha virt. eigenvalues -- 0.06286 0.07304 0.07915 0.07980 0.08259 Alpha virt. eigenvalues -- 0.08393 0.08825 0.08987 0.09285 0.09352 Alpha virt. eigenvalues -- 0.09719 0.10854 0.11221 0.11461 0.11991 Alpha virt. eigenvalues -- 0.12201 0.12437 0.12654 0.12879 0.13050 Alpha virt. eigenvalues -- 0.13254 0.13613 0.13861 0.13940 0.13998 Alpha virt. eigenvalues -- 0.14691 0.15063 0.15078 0.15137 0.15686 Alpha virt. eigenvalues -- 0.15899 0.15953 0.16009 0.16754 0.17098 Alpha virt. eigenvalues -- 0.17628 0.18250 0.18651 0.18963 0.18987 Alpha virt. eigenvalues -- 0.19072 0.19299 0.19841 0.19993 0.20039 Alpha virt. eigenvalues -- 0.20239 0.20414 0.20443 0.20771 0.21014 Alpha virt. eigenvalues -- 0.21184 0.21271 0.21363 0.21434 0.21916 Alpha virt. eigenvalues -- 0.21959 0.22414 0.22949 0.23047 0.23101 Alpha virt. eigenvalues -- 0.23145 0.23309 0.23722 0.24151 0.24622 Alpha virt. eigenvalues -- 0.25014 0.25554 0.26282 0.26289 0.26532 Alpha virt. eigenvalues -- 0.27343 0.27493 0.28447 0.28526 0.28588 Alpha virt. eigenvalues -- 0.28638 0.28777 0.28825 0.29281 0.29517 Alpha virt. eigenvalues -- 0.30272 0.30627 0.30982 0.31129 0.31402 Alpha virt. eigenvalues -- 0.32353 0.32715 0.32766 0.32886 0.33047 Alpha virt. eigenvalues -- 0.33360 0.34394 0.35182 0.35350 0.35667 Alpha virt. eigenvalues -- 0.36155 0.36393 0.37260 0.37889 0.38033 Alpha virt. eigenvalues -- 0.38303 0.38826 0.39635 0.41014 0.41440 Alpha virt. eigenvalues -- 0.41461 0.41633 0.42310 0.43321 0.44107 Alpha virt. eigenvalues -- 0.44271 0.44360 0.45531 0.46972 0.47152 Alpha virt. eigenvalues -- 0.47696 0.47951 0.48324 0.48409 0.48522 Alpha virt. eigenvalues -- 0.49343 0.49967 0.50566 0.50899 0.51562 Alpha virt. eigenvalues -- 0.52014 0.52161 0.52803 0.53137 0.53405 Alpha virt. eigenvalues -- 0.54493 0.54561 0.54623 0.54709 0.54991 Alpha virt. eigenvalues -- 0.55780 0.55817 0.55986 0.56781 0.57357 Alpha virt. eigenvalues -- 0.57418 0.57561 0.57941 0.58298 0.59333 Alpha virt. eigenvalues -- 0.59719 0.59785 0.60172 0.61250 0.61271 Alpha virt. eigenvalues -- 0.61458 0.61736 0.62258 0.62519 0.63147 Alpha virt. eigenvalues -- 0.63976 0.64239 0.65204 0.65938 0.65975 Alpha virt. eigenvalues -- 0.66111 0.66692 0.66897 0.67021 0.67566 Alpha virt. eigenvalues -- 0.67847 0.67897 0.68233 0.69010 0.69044 Alpha virt. eigenvalues -- 0.69484 0.69544 0.70517 0.70876 0.71253 Alpha virt. eigenvalues -- 0.71413 0.71567 0.72162 0.74059 0.74462 Alpha virt. eigenvalues -- 0.74568 0.75118 0.75355 0.76300 0.76645 Alpha virt. eigenvalues -- 0.76854 0.76925 0.77417 0.77423 0.77482 Alpha virt. eigenvalues -- 0.78049 0.80018 0.81027 0.81677 0.81822 Alpha virt. eigenvalues -- 0.82602 0.82831 0.83239 0.83663 0.83916 Alpha virt. eigenvalues -- 0.84394 0.85010 0.85047 0.85673 0.86024 Alpha virt. eigenvalues -- 0.86396 0.86710 0.87177 0.87565 0.89482 Alpha virt. eigenvalues -- 0.90413 0.90954 0.91706 0.92140 0.92186 Alpha virt. eigenvalues -- 0.94008 0.94516 0.95491 0.95810 0.95920 Alpha virt. eigenvalues -- 0.97090 0.98186 0.98824 0.99172 1.00109 Alpha virt. eigenvalues -- 1.00802 1.01926 1.03216 1.03265 1.03440 Alpha virt. eigenvalues -- 1.04676 1.04998 1.05353 1.06381 1.07746 Alpha virt. eigenvalues -- 1.08605 1.09350 1.09851 1.10547 1.11245 Alpha virt. eigenvalues -- 1.11961 1.12095 1.12462 1.12616 1.13525 Alpha virt. eigenvalues -- 1.13608 1.14708 1.15413 1.15425 1.15535 Alpha virt. eigenvalues -- 1.17226 1.18364 1.18515 1.18870 1.19331 Alpha virt. eigenvalues -- 1.19514 1.21232 1.21251 1.21712 1.21775 Alpha virt. eigenvalues -- 1.21874 1.23169 1.24606 1.25755 1.25786 Alpha virt. eigenvalues -- 1.25911 1.25977 1.26730 1.29029 1.29130 Alpha virt. eigenvalues -- 1.29847 1.30604 1.30983 1.31465 1.31762 Alpha virt. eigenvalues -- 1.32179 1.33352 1.33525 1.34032 1.34257 Alpha virt. eigenvalues -- 1.35456 1.35469 1.36060 1.36194 1.36929 Alpha virt. eigenvalues -- 1.39071 1.40923 1.41859 1.43032 1.43196 Alpha virt. eigenvalues -- 1.44586 1.44589 1.45491 1.48176 1.51061 Alpha virt. eigenvalues -- 1.51402 1.51906 1.52302 1.52702 1.53234 Alpha virt. eigenvalues -- 1.55037 1.56500 1.57010 1.58896 1.60082 Alpha virt. eigenvalues -- 1.61316 1.62179 1.62246 1.63159 1.64162 Alpha virt. eigenvalues -- 1.64362 1.64735 1.67789 1.68405 1.68616 Alpha virt. eigenvalues -- 1.70444 1.70611 1.70855 1.71454 1.72610 Alpha virt. eigenvalues -- 1.73022 1.75037 1.75679 1.75904 1.76335 Alpha virt. eigenvalues -- 1.78769 1.78863 1.79143 1.80822 1.80830 Alpha virt. eigenvalues -- 1.80953 1.82843 1.83237 1.83715 1.85345 Alpha virt. eigenvalues -- 1.86299 1.86796 1.91311 1.94179 1.94278 Alpha virt. eigenvalues -- 1.94648 1.97481 1.97484 1.98224 1.98868 Alpha virt. eigenvalues -- 1.99424 2.01992 2.02128 2.07217 2.08406 Alpha virt. eigenvalues -- 2.10570 2.11640 2.13647 2.16438 2.16509 Alpha virt. eigenvalues -- 2.16953 2.18510 2.20116 2.21409 2.21678 Alpha virt. eigenvalues -- 2.23081 2.23569 2.24501 2.24902 2.26735 Alpha virt. eigenvalues -- 2.27321 2.29210 2.30443 2.32057 2.34340 Alpha virt. eigenvalues -- 2.34517 2.34811 2.35530 2.35668 2.36821 Alpha virt. eigenvalues -- 2.37914 2.38082 2.40642 2.40924 2.42370 Alpha virt. eigenvalues -- 2.43912 2.47032 2.47240 2.48628 2.49290 Alpha virt. eigenvalues -- 2.51156 2.52794 2.54859 2.57299 2.57435 Alpha virt. eigenvalues -- 2.61579 2.61720 2.61955 2.62034 2.63310 Alpha virt. eigenvalues -- 2.64532 2.64888 2.65168 2.65786 2.65885 Alpha virt. eigenvalues -- 2.66549 2.66924 2.67188 2.67252 2.72300 Alpha virt. eigenvalues -- 2.72403 2.75383 2.76778 2.76834 2.77511 Alpha virt. eigenvalues -- 2.78771 2.78957 2.80079 2.80266 2.80402 Alpha virt. eigenvalues -- 2.80520 2.80816 2.82816 2.84086 2.85668 Alpha virt. eigenvalues -- 2.86275 2.86404 2.90817 2.91226 2.92630 Alpha virt. eigenvalues -- 2.92718 2.94215 2.94628 2.96450 2.96661 Alpha virt. eigenvalues -- 3.00208 3.01273 3.04075 3.04297 3.08038 Alpha virt. eigenvalues -- 3.08124 3.09055 3.09483 3.10582 3.10637 Alpha virt. eigenvalues -- 3.11351 3.11445 3.11850 3.11995 3.12046 Alpha virt. eigenvalues -- 3.15764 3.17487 3.18868 3.18985 3.19610 Alpha virt. eigenvalues -- 3.20445 3.23994 3.24741 3.24908 3.27572 Alpha virt. eigenvalues -- 3.27956 3.29156 3.29167 3.29439 3.29895 Alpha virt. eigenvalues -- 3.30223 3.30404 3.34028 3.34431 3.35595 Alpha virt. eigenvalues -- 3.36369 3.36477 3.36715 3.36801 3.37227 Alpha virt. eigenvalues -- 3.37743 3.37946 3.39276 3.40199 3.40778 Alpha virt. eigenvalues -- 3.41426 3.42448 3.43270 3.43461 3.45670 Alpha virt. eigenvalues -- 3.45774 3.46069 3.46882 3.47277 3.47382 Alpha virt. eigenvalues -- 3.48844 3.49347 3.49767 3.50560 3.50960 Alpha virt. eigenvalues -- 3.51743 3.52263 3.54675 3.54714 3.55796 Alpha virt. eigenvalues -- 3.57767 3.57870 3.58094 3.59024 3.59200 Alpha virt. eigenvalues -- 3.61300 3.61639 3.61691 3.61850 3.62125 Alpha virt. eigenvalues -- 3.63004 3.63020 3.63039 3.63323 3.64369 Alpha virt. eigenvalues -- 3.66153 3.66237 3.66439 3.68570 3.69594 Alpha virt. eigenvalues -- 3.69663 3.71120 3.71507 3.71728 3.72763 Alpha virt. eigenvalues -- 3.73605 3.77513 3.77868 3.78112 3.78241 Alpha virt. eigenvalues -- 3.81968 3.82127 3.83331 3.83581 3.85350 Alpha virt. eigenvalues -- 3.86469 3.92059 3.92556 3.93707 3.93795 Alpha virt. eigenvalues -- 3.95641 3.95984 4.00309 4.00435 4.04545 Alpha virt. eigenvalues -- 4.05696 4.06617 4.07319 4.09745 4.10062 Alpha virt. eigenvalues -- 4.12186 4.14912 4.15147 4.15988 4.17365 Alpha virt. eigenvalues -- 4.17420 4.18859 4.19489 4.19491 4.21979 Alpha virt. eigenvalues -- 4.24587 4.30044 4.30174 4.36882 4.36956 Alpha virt. eigenvalues -- 4.41252 4.48934 4.50012 4.55127 4.55581 Alpha virt. eigenvalues -- 4.57816 4.67938 4.68166 4.81234 4.81248 Alpha virt. eigenvalues -- 4.92132 4.92399 5.03927 5.04706 5.08497 Alpha virt. eigenvalues -- 5.08516 5.26697 5.26788 5.40466 5.40504 Alpha virt. eigenvalues -- 5.49361 5.49379 5.93174 5.99080 6.05781 Alpha virt. eigenvalues -- 6.05842 6.82148 6.82156 6.88376 6.88396 Alpha virt. eigenvalues -- 6.97200 6.98840 7.02018 7.04260 7.05848 Alpha virt. eigenvalues -- 7.05956 7.07919 7.07940 7.25603 7.25662 Alpha virt. eigenvalues -- 7.30108 7.30144 7.43178 7.45069 7.52936 Alpha virt. eigenvalues -- 7.54286 23.70989 23.72545 23.91435 23.94523 Alpha virt. eigenvalues -- 23.94550 23.96713 23.98047 24.03343 24.03664 Alpha virt. eigenvalues -- 24.04617 24.05483 24.09617 24.09833 24.13479 Alpha virt. eigenvalues -- 24.14323 24.18382 24.18672 24.20861 24.20963 Alpha virt. eigenvalues -- 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-0.000000 -0.000000 -0.000000 41 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 42 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 37 38 39 40 41 42 1 C -0.000014 0.001451 -0.019101 -0.006551 0.444915 0.389569 2 C 0.000406 -0.000142 0.017448 0.174140 -0.054994 -0.039114 3 C 0.005016 0.014335 -0.099993 -0.083542 -0.002185 0.001272 4 C -0.005785 -0.060909 0.400579 -0.169707 -0.004651 -0.007882 5 C -0.012559 0.399383 -0.018844 -0.017975 -0.001536 0.007677 6 C -0.063599 -0.030212 0.025237 0.023918 -0.000322 0.004233 7 C 0.079622 0.031477 0.001086 0.074365 -0.000126 0.001863 8 C 0.010039 -0.001069 0.018224 0.164819 -0.000818 0.008314 9 H 0.000051 0.000098 -0.000441 0.007435 -0.000027 0.000005 10 H -0.001345 -0.000381 0.000124 0.000260 -0.000000 -0.000001 11 O -0.036279 0.004308 -0.000593 -0.000021 0.000000 0.000002 12 C 0.488222 -0.002866 0.001647 0.000366 -0.000009 0.000197 13 C -0.111376 -0.004755 0.000040 0.000060 -0.000001 0.000001 14 C -0.011539 -0.001199 0.000062 -0.000014 -0.000000 0.000002 15 O -0.000621 -0.000001 0.000000 0.000000 -0.000000 -0.000000 16 C -0.005941 -0.000027 0.000000 0.000000 -0.000000 0.000000 17 C 0.002339 -0.000005 0.000000 -0.000000 -0.000000 0.000000 18 C 0.000080 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 C 0.000003 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 C -0.000134 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 C -0.000969 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 O -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 H -0.000009 -0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000265 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.003356 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 34 H -0.007780 0.000035 0.000000 -0.000000 0.000000 0.000000 35 H 0.007442 0.000035 0.000000 -0.000000 0.000000 -0.000000 36 H -0.063694 0.000112 -0.000001 -0.000000 -0.000000 0.000000 37 H 0.595165 0.000112 -0.000001 -0.000000 -0.000000 0.000000 38 H 0.000112 0.563862 -0.006485 0.000002 -0.000001 -0.000002 39 H -0.000001 -0.006485 0.585217 0.000377 0.000089 -0.000757 40 O -0.000000 0.000002 0.000377 8.298046 0.003890 0.002458 41 H -0.000000 -0.000001 0.000089 0.003890 0.509242 -0.021816 42 H 0.000000 -0.000002 -0.000757 0.002458 -0.021816 0.551607 43 H 0.000000 -0.000002 -0.000757 0.002458 -0.021816 -0.035031 43 1 C 0.389569 2 C -0.039114 3 C 0.001272 4 C -0.007882 5 C 0.007677 6 C 0.004233 7 C 0.001863 8 C 0.008314 9 H 0.000005 10 H -0.000001 11 O 0.000002 12 C 0.000197 13 C 0.000001 14 C 0.000002 15 O -0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C -0.000000 22 H -0.000000 23 H 0.000000 24 C -0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 O -0.000000 30 H 0.000000 31 H 0.000000 32 H -0.000000 33 H 0.000000 34 H -0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H -0.000002 39 H -0.000757 40 O 0.002458 41 H -0.021816 42 H -0.035031 43 H 0.551607 Mulliken charges: 1 1 C -0.496431 2 C 0.241052 3 C 1.044756 4 C -0.765486 5 C -0.224900 6 C 0.440142 7 C -0.310860 8 C -0.031608 9 H 0.126917 10 H 0.093507 11 O -0.432857 12 C -0.000428 13 C -0.432185 14 C -0.000428 15 O -0.432857 16 C 0.440142 17 C -0.310860 18 C -0.031608 19 C 1.044756 20 C -0.765486 21 C -0.224900 22 H 0.092849 23 H 0.096844 24 C 0.241052 25 C -0.496431 26 H 0.150166 27 H 0.137403 28 H 0.137403 29 O -0.474782 30 H 0.126917 31 H 0.093507 32 H 0.129529 33 H 0.129529 34 H 0.133348 35 H 0.133348 36 H 0.129529 37 H 0.129529 38 H 0.092849 39 H 0.096844 40 O -0.474782 41 H 0.150166 42 H 0.137403 43 H 0.137403 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071458 2 C 0.241052 3 C 1.044756 4 C -0.668642 5 C -0.132051 6 C 0.440142 7 C -0.217353 8 C 0.095309 11 O -0.432857 12 C 0.258630 13 C -0.165490 14 C 0.258630 15 O -0.432857 16 C 0.440142 17 C -0.217353 18 C 0.095309 19 C 1.044756 20 C -0.668642 21 C -0.132051 24 C 0.241052 25 C -0.071458 29 O -0.474782 40 O -0.474782 Electronic spatial extent (au): = 20148.8597 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3470 Tot= 4.3470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.7765 YY= -171.7039 ZZ= -143.9581 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7030 YY= -20.2244 ZZ= 7.5214 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 30.6527 XYY= 0.0000 XXY= -0.0000 XXZ= -1.5320 XZZ= 0.0000 YZZ= -0.0000 YYZ= 408.7275 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.2811 YYYY= -27818.5946 ZZZZ= -1152.3230 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -4461.4146 XXZZ= -227.8741 YYZZ= -5310.1470 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.634545906402D+03 E-N=-5.686611896367D+03 KE= 1.033054940574D+03 Symmetry A1 KE= 5.134401094380D+02 Symmetry A2 KE= 1.901395901212D+01 Symmetry B1 KE= 2.084476882979D+01 Symmetry B2 KE= 4.797561032943D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C19H20O4\CESCHWARZ\09-O ct-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C19H20O4 \\0,1\C,0.4427755968,0.0000000339,-0.0157894392\C,0.2899544244,0.00000 00129,1.4935512532\C,1.5164188669,0.0000000053,2.3424473152\C,2.813866 5675,0.0000000166,1.8110394881\C,3.922473203,0.0000000089,2.6365536325 \C,3.7608789498,-0.0000000104,4.0257216029\C,2.4743333669,-0.000000022 ,4.574190548\C,1.3729433339,-0.000000014,3.7315823444\H,0.371365398,-0 .0000000228,4.142555455\H,2.3240108934,-0.000000037,5.6444922978\O,4.9 09249791,-0.0000000166,4.7528110712\C,4.8276137411,-0.0000000363,6.177 5732437\C,6.2502765646,-0.000000039,6.7111483299\C,6.2791150429,-0.000 0000595,8.2303060651\O,7.6496057188,-0.0000000605,8.62825958\C,7.95232 19664,-0.0000000776,9.9533171475\C,7.0063719609,-0.0000000946,10.98346 09761\C,7.433660586,-0.0000001111,12.3027308577\C,8.79117483,-0.000000 1112,12.6305058343\C,9.7246734984,-0.0000000941,11.5843963513\C,9.3159 068411,-0.0000000774,10.2640206112\H,10.0332982649,-0.0000000641,9.453 2033759\H,10.7857512779,-0.0000000936,11.7983001487\C,9.1827002353,-0. 0000001295,14.0697929529\C,10.6566606786,-0.0000001297,14.4288253304\H ,10.7512068418,-0.0000001441,15.5124914202\H,11.1589834031,-0.88119256 94,14.0212048437\H,11.1589833975,0.8811923242,14.0212048676\O,8.337998 3927,-0.0000001441,14.9468623151\H,6.7123321115,-0.0000001244,13.11003 65564\H,5.9471743023,-0.000000095,10.7684191159\H,5.7783714612,0.88794 97302,8.6330215832\H,5.7783714669,-0.8879498634,8.6330215591\H,6.77843 38917,-0.8801271324,6.3376846915\H,6.7784338861,0.880127068,6.33768471 54\H,4.2810153925,0.8879497542,6.5154403287\H,4.2810153982,-0.88794983 94,6.5154403046\H,4.9260494972,0.0000000177,2.230462921\H,2.9658887237 ,0.0000000317,0.7393444975\O,-0.81852178,0.0000000025,1.9975873365\H,- 0.5473992041,0.0000000368,-0.4661504443\H,0.9945247694,0.881192487,-0. 3535103409\H,0.994524775,-0.8811924066,-0.3535103648\\Version=ES64L-G1 6RevC.01\State=1-A1\HF=-1037.271978\RMSD=5.515e-09\RMSF=8.762e-06\Dipo le=1.3964128,0.,-0.9874129\Quadrupole=-1.2841435,9.444392,-8.1602485,0 .,-9.7242809,0.0000002\PG=C02V [C2(C1),SGV(C18H10O4),SGV'(H2),X(H8)]\\ @ The archive entry for this job was punched. "WOULD YOU TELL ME PLEASE, WHICH WAY I OUGHT TO WALK FROM HERE?" "THAT DEPENDS A GREAT DEAL ON WHERE YOU WANT TO GO," SAID THE CAT. "I DON'T MUCH CARE WHERE -- ", SAID ALICE. "THEN IT DOESN'T MATTER WHICH WAY YOU WALK," SAID THE CAT. -- LEWIS CARROLL Job cpu time: 0 days 4 hours 31 minutes 55.3 seconds. Elapsed time: 0 days 0 hours 45 minutes 22.8 seconds. File lengths (MBytes): RWF= 331 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 9 19:07:34 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/420165/Gau-1531.chk" -------- C19H20O4 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.4427755968,0.0000000339,-0.0157894392 C,0,0.2899544244,0.0000000129,1.4935512532 C,0,1.5164188669,0.0000000053,2.3424473152 C,0,2.8138665675,0.0000000166,1.8110394881 C,0,3.922473203,0.0000000089,2.6365536325 C,0,3.7608789498,-0.0000000104,4.0257216029 C,0,2.4743333669,-0.000000022,4.574190548 C,0,1.3729433339,-0.000000014,3.7315823444 H,0,0.371365398,-0.0000000228,4.142555455 H,0,2.3240108934,-0.000000037,5.6444922978 O,0,4.909249791,-0.0000000166,4.7528110712 C,0,4.8276137411,-0.0000000363,6.1775732437 C,0,6.2502765646,-0.000000039,6.7111483299 C,0,6.2791150429,-0.0000000595,8.2303060651 O,0,7.6496057188,-0.0000000605,8.62825958 C,0,7.9523219664,-0.0000000776,9.9533171475 C,0,7.0063719609,-0.0000000946,10.9834609761 C,0,7.433660586,-0.0000001111,12.3027308577 C,0,8.79117483,-0.0000001112,12.6305058343 C,0,9.7246734984,-0.0000000941,11.5843963513 C,0,9.3159068411,-0.0000000774,10.2640206112 H,0,10.0332982649,-0.0000000641,9.4532033759 H,0,10.7857512779,-0.0000000936,11.7983001487 C,0,9.1827002353,-0.0000001295,14.0697929529 C,0,10.6566606786,-0.0000001297,14.4288253304 H,0,10.7512068418,-0.0000001441,15.5124914202 H,0,11.1589834031,-0.8811925694,14.0212048437 H,0,11.1589833975,0.8811923242,14.0212048676 O,0,8.3379983927,-0.0000001441,14.9468623151 H,0,6.7123321115,-0.0000001244,13.1100365564 H,0,5.9471743023,-0.000000095,10.7684191159 H,0,5.7783714612,0.8879497302,8.6330215832 H,0,5.7783714669,-0.8879498634,8.6330215591 H,0,6.7784338917,-0.8801271324,6.3376846915 H,0,6.7784338861,0.880127068,6.3376847154 H,0,4.2810153925,0.8879497542,6.5154403287 H,0,4.2810153982,-0.8879498394,6.5154403046 H,0,4.9260494972,0.0000000177,2.230462921 H,0,2.9658887237,0.0000000317,0.7393444975 O,0,-0.81852178,0.0000000025,1.9975873365 H,0,-0.5473992041,0.0000000368,-0.4661504443 H,0,0.9945247694,0.881192487,-0.3535103409 H,0,0.994524775,-0.8811924066,-0.3535103648 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 calculate D2E/DX2 analytically ! ! R2 R(1,41) 1.0878 calculate D2E/DX2 analytically ! ! R3 R(1,42) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,43) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4916 calculate D2E/DX2 analytically ! ! R6 R(2,40) 1.2177 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4021 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3965 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3822 calculate D2E/DX2 analytically ! ! R10 R(4,39) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3985 calculate D2E/DX2 analytically ! ! R12 R(5,38) 1.0826 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3986 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.3592 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3867 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0826 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.4271 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.5194 calculate D2E/DX2 analytically ! ! R20 R(12,36) 1.0961 calculate D2E/DX2 analytically ! ! R21 R(12,37) 1.0961 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5194 calculate D2E/DX2 analytically ! ! R23 R(13,34) 1.0923 calculate D2E/DX2 analytically ! ! R24 R(13,35) 1.0923 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.4271 calculate D2E/DX2 analytically ! ! R26 R(14,32) 1.0961 calculate D2E/DX2 analytically ! ! R27 R(14,33) 1.0961 calculate D2E/DX2 analytically ! ! R28 R(15,16) 1.3592 calculate D2E/DX2 analytically ! ! R29 R(16,17) 1.3986 calculate D2E/DX2 analytically ! ! R30 R(16,21) 1.3985 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.3867 calculate D2E/DX2 analytically ! ! R32 R(17,31) 1.0808 calculate D2E/DX2 analytically ! ! R33 R(18,19) 1.3965 calculate D2E/DX2 analytically ! ! R34 R(18,30) 1.0826 calculate D2E/DX2 analytically ! ! R35 R(19,20) 1.4021 calculate D2E/DX2 analytically ! ! R36 R(19,24) 1.4916 calculate D2E/DX2 analytically ! ! R37 R(20,21) 1.3822 calculate D2E/DX2 analytically ! ! R38 R(20,23) 1.0824 calculate D2E/DX2 analytically ! ! R39 R(21,22) 1.0826 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.5171 calculate D2E/DX2 analytically ! ! R41 R(24,29) 1.2177 calculate D2E/DX2 analytically ! ! R42 R(25,26) 1.0878 calculate D2E/DX2 analytically ! ! R43 R(25,27) 1.0932 calculate D2E/DX2 analytically ! ! R44 R(25,28) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,41) 108.6759 calculate D2E/DX2 analytically ! ! A2 A(2,1,42) 110.9906 calculate D2E/DX2 analytically ! ! A3 A(2,1,43) 110.9906 calculate D2E/DX2 analytically ! ! A4 A(41,1,42) 109.3619 calculate D2E/DX2 analytically ! ! A5 A(41,1,43) 109.3619 calculate D2E/DX2 analytically ! ! A6 A(42,1,43) 107.4336 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9075 calculate D2E/DX2 analytically ! ! A8 A(1,2,40) 120.2333 calculate D2E/DX2 analytically ! ! A9 A(3,2,40) 120.8592 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.038 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.7922 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 118.1698 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.0541 calculate D2E/DX2 analytically ! ! A14 A(3,4,39) 120.3467 calculate D2E/DX2 analytically ! ! A15 A(5,4,39) 118.5992 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0378 calculate D2E/DX2 analytically ! ! A17 A(4,5,38) 121.2967 calculate D2E/DX2 analytically ! ! A18 A(6,5,38) 118.6655 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.7242 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 115.7048 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 124.571 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.4934 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 121.0839 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.4226 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.5206 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.2064 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.2729 calculate D2E/DX2 analytically ! ! A28 A(6,11,12) 119.0605 calculate D2E/DX2 analytically ! ! A29 A(11,12,13) 107.2794 calculate D2E/DX2 analytically ! ! A30 A(11,12,36) 109.65 calculate D2E/DX2 analytically ! ! A31 A(11,12,37) 109.65 calculate D2E/DX2 analytically ! ! A32 A(13,12,36) 111.0191 calculate D2E/DX2 analytically ! ! A33 A(13,12,37) 111.0191 calculate D2E/DX2 analytically ! ! A34 A(36,12,37) 108.215 calculate D2E/DX2 analytically ! ! A35 A(12,13,14) 111.6463 calculate D2E/DX2 analytically ! ! A36 A(12,13,34) 109.4313 calculate D2E/DX2 analytically ! ! A37 A(12,13,35) 109.4313 calculate D2E/DX2 analytically ! ! A38 A(14,13,34) 109.4313 calculate D2E/DX2 analytically ! ! A39 A(14,13,35) 109.4313 calculate D2E/DX2 analytically ! ! A40 A(34,13,35) 107.3712 calculate D2E/DX2 analytically ! ! A41 A(13,14,15) 107.2794 calculate D2E/DX2 analytically ! ! A42 A(13,14,32) 111.0191 calculate D2E/DX2 analytically ! ! A43 A(13,14,33) 111.0191 calculate D2E/DX2 analytically ! ! A44 A(15,14,32) 109.65 calculate D2E/DX2 analytically ! ! A45 A(15,14,33) 109.65 calculate D2E/DX2 analytically ! ! A46 A(32,14,33) 108.215 calculate D2E/DX2 analytically ! ! A47 A(14,15,16) 119.0605 calculate D2E/DX2 analytically ! ! A48 A(15,16,17) 124.571 calculate D2E/DX2 analytically ! ! A49 A(15,16,21) 115.7048 calculate D2E/DX2 analytically ! ! A50 A(17,16,21) 119.7242 calculate D2E/DX2 analytically ! ! A51 A(16,17,18) 119.4934 calculate D2E/DX2 analytically ! ! A52 A(16,17,31) 121.0839 calculate D2E/DX2 analytically ! ! A53 A(18,17,31) 119.4226 calculate D2E/DX2 analytically ! ! A54 A(17,18,19) 121.5206 calculate D2E/DX2 analytically ! ! A55 A(17,18,30) 120.2729 calculate D2E/DX2 analytically ! ! A56 A(19,18,30) 118.2064 calculate D2E/DX2 analytically ! ! A57 A(18,19,20) 118.1698 calculate D2E/DX2 analytically ! ! A58 A(18,19,24) 118.7922 calculate D2E/DX2 analytically ! ! A59 A(20,19,24) 123.038 calculate D2E/DX2 analytically ! ! A60 A(19,20,21) 121.0541 calculate D2E/DX2 analytically ! ! A61 A(19,20,23) 120.3467 calculate D2E/DX2 analytically ! ! A62 A(21,20,23) 118.5992 calculate D2E/DX2 analytically ! ! A63 A(16,21,20) 120.0378 calculate D2E/DX2 analytically ! ! A64 A(16,21,22) 118.6655 calculate D2E/DX2 analytically ! ! A65 A(20,21,22) 121.2967 calculate D2E/DX2 analytically ! ! A66 A(19,24,25) 118.9075 calculate D2E/DX2 analytically ! ! A67 A(19,24,29) 120.8592 calculate D2E/DX2 analytically ! ! A68 A(25,24,29) 120.2333 calculate D2E/DX2 analytically ! ! A69 A(24,25,26) 108.6759 calculate D2E/DX2 analytically ! ! A70 A(24,25,27) 110.9906 calculate D2E/DX2 analytically ! ! A71 A(24,25,28) 110.9906 calculate D2E/DX2 analytically ! ! A72 A(26,25,27) 109.3619 calculate D2E/DX2 analytically ! ! A73 A(26,25,28) 109.3619 calculate D2E/DX2 analytically ! ! A74 A(27,25,28) 107.4336 calculate D2E/DX2 analytically ! ! D1 D(41,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(41,1,2,40) 0.0 calculate D2E/DX2 analytically ! ! D3 D(42,1,2,3) -59.7002 calculate D2E/DX2 analytically ! ! D4 D(42,1,2,40) 120.2998 calculate D2E/DX2 analytically ! ! D5 D(43,1,2,3) 59.7002 calculate D2E/DX2 analytically ! ! D6 D(43,1,2,40) -120.2998 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(40,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(40,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,39) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,39) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,38) 180.0 calculate D2E/DX2 analytically ! ! D21 D(39,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D22 D(39,4,5,38) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(38,5,6,7) -180.0 calculate D2E/DX2 analytically ! ! D26 D(38,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) -180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,11,12) 180.0 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,9) -180.0 calculate D2E/DX2 analytically ! ! D35 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D36 D(10,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D37 D(6,11,12,13) -180.0 calculate D2E/DX2 analytically ! ! D38 D(6,11,12,36) -59.3406 calculate D2E/DX2 analytically ! ! D39 D(6,11,12,37) 59.3406 calculate D2E/DX2 analytically ! ! D40 D(11,12,13,14) 180.0 calculate D2E/DX2 analytically ! ! D41 D(11,12,13,34) -58.6988 calculate D2E/DX2 analytically ! ! D42 D(11,12,13,35) 58.6988 calculate D2E/DX2 analytically ! ! D43 D(36,12,13,14) 60.2115 calculate D2E/DX2 analytically ! ! D44 D(36,12,13,34) -178.4873 calculate D2E/DX2 analytically ! ! D45 D(36,12,13,35) -61.0897 calculate D2E/DX2 analytically ! ! D46 D(37,12,13,14) -60.2115 calculate D2E/DX2 analytically ! ! D47 D(37,12,13,34) 61.0897 calculate D2E/DX2 analytically ! ! D48 D(37,12,13,35) 178.4873 calculate D2E/DX2 analytically ! ! D49 D(12,13,14,15) -180.0 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,32) -60.2115 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,33) 60.2115 calculate D2E/DX2 analytically ! ! D52 D(34,13,14,15) 58.6988 calculate D2E/DX2 analytically ! ! D53 D(34,13,14,32) 178.4873 calculate D2E/DX2 analytically ! ! D54 D(34,13,14,33) -61.0897 calculate D2E/DX2 analytically ! ! D55 D(35,13,14,15) -58.6988 calculate D2E/DX2 analytically ! ! D56 D(35,13,14,32) 61.0897 calculate D2E/DX2 analytically ! ! D57 D(35,13,14,33) -178.4873 calculate D2E/DX2 analytically ! ! D58 D(13,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D59 D(32,14,15,16) 59.3406 calculate D2E/DX2 analytically ! ! D60 D(33,14,15,16) -59.3406 calculate D2E/DX2 analytically ! ! D61 D(14,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D62 D(14,15,16,21) 180.0 calculate D2E/DX2 analytically ! ! D63 D(15,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D64 D(15,16,17,31) 0.0 calculate D2E/DX2 analytically ! ! D65 D(21,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D66 D(21,16,17,31) 180.0 calculate D2E/DX2 analytically ! ! D67 D(15,16,21,20) 180.0 calculate D2E/DX2 analytically ! ! D68 D(15,16,21,22) 0.0 calculate D2E/DX2 analytically ! ! D69 D(17,16,21,20) 0.0 calculate D2E/DX2 analytically ! ! D70 D(17,16,21,22) 180.0 calculate D2E/DX2 analytically ! ! D71 D(16,17,18,19) 0.0 calculate D2E/DX2 analytically ! ! D72 D(16,17,18,30) 180.0 calculate D2E/DX2 analytically ! ! D73 D(31,17,18,19) 180.0 calculate D2E/DX2 analytically ! ! D74 D(31,17,18,30) 0.0 calculate D2E/DX2 analytically ! ! D75 D(17,18,19,20) 0.0 calculate D2E/DX2 analytically ! ! D76 D(17,18,19,24) 180.0 calculate D2E/DX2 analytically ! ! D77 D(30,18,19,20) -180.0 calculate D2E/DX2 analytically ! ! D78 D(30,18,19,24) 0.0 calculate D2E/DX2 analytically ! ! D79 D(18,19,20,21) 0.0 calculate D2E/DX2 analytically ! ! D80 D(18,19,20,23) 180.0 calculate D2E/DX2 analytically ! ! D81 D(24,19,20,21) 180.0 calculate D2E/DX2 analytically ! ! D82 D(24,19,20,23) 0.0 calculate D2E/DX2 analytically ! ! D83 D(18,19,24,25) 180.0 calculate D2E/DX2 analytically ! ! D84 D(18,19,24,29) 0.0 calculate D2E/DX2 analytically ! ! D85 D(20,19,24,25) 0.0 calculate D2E/DX2 analytically ! ! D86 D(20,19,24,29) 180.0 calculate D2E/DX2 analytically ! ! D87 D(19,20,21,16) 0.0 calculate D2E/DX2 analytically ! ! D88 D(19,20,21,22) 180.0 calculate D2E/DX2 analytically ! ! D89 D(23,20,21,16) 180.0 calculate D2E/DX2 analytically ! ! D90 D(23,20,21,22) 0.0 calculate D2E/DX2 analytically ! ! D91 D(19,24,25,26) 180.0 calculate D2E/DX2 analytically ! ! D92 D(19,24,25,27) -59.7002 calculate D2E/DX2 analytically ! ! D93 D(19,24,25,28) 59.7002 calculate D2E/DX2 analytically ! ! D94 D(29,24,25,26) 0.0 calculate D2E/DX2 analytically ! ! D95 D(29,24,25,27) 120.2998 calculate D2E/DX2 analytically ! ! D96 D(29,24,25,28) -120.2998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.442776 0.000000 -0.015789 2 6 0 0.289954 0.000000 1.493551 3 6 0 1.516419 0.000000 2.342447 4 6 0 2.813867 0.000000 1.811039 5 6 0 3.922473 0.000000 2.636554 6 6 0 3.760879 -0.000000 4.025722 7 6 0 2.474333 -0.000000 4.574191 8 6 0 1.372943 -0.000000 3.731582 9 1 0 0.371365 -0.000000 4.142555 10 1 0 2.324011 -0.000000 5.644492 11 8 0 4.909250 -0.000000 4.752811 12 6 0 4.827614 -0.000000 6.177573 13 6 0 6.250277 -0.000000 6.711148 14 6 0 6.279115 -0.000000 8.230306 15 8 0 7.649606 -0.000000 8.628260 16 6 0 7.952322 -0.000000 9.953317 17 6 0 7.006372 -0.000000 10.983461 18 6 0 7.433661 -0.000000 12.302731 19 6 0 8.791175 -0.000000 12.630506 20 6 0 9.724673 -0.000000 11.584396 21 6 0 9.315907 -0.000000 10.264021 22 1 0 10.033298 -0.000000 9.453203 23 1 0 10.785751 -0.000000 11.798300 24 6 0 9.182700 -0.000000 14.069793 25 6 0 10.656661 -0.000000 14.428825 26 1 0 10.751207 -0.000000 15.512491 27 1 0 11.158983 -0.881193 14.021205 28 1 0 11.158983 0.881192 14.021205 29 8 0 8.337998 -0.000000 14.946862 30 1 0 6.712332 -0.000000 13.110037 31 1 0 5.947174 -0.000000 10.768419 32 1 0 5.778371 0.887950 8.633022 33 1 0 5.778371 -0.887950 8.633022 34 1 0 6.778434 -0.880127 6.337685 35 1 0 6.778434 0.880127 6.337685 36 1 0 4.281015 0.887950 6.515440 37 1 0 4.281015 -0.887950 6.515440 38 1 0 4.926049 0.000000 2.230463 39 1 0 2.965889 0.000000 0.739344 40 8 0 -0.818522 0.000000 1.997587 41 1 0 -0.547399 0.000000 -0.466150 42 1 0 0.994525 0.881192 -0.353510 43 1 0 0.994525 -0.881192 -0.353510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517058 0.000000 3 C 2.591137 1.491590 0.000000 4 C 2.993222 2.543803 1.402057 0.000000 5 C 4.375296 3.808103 2.423963 1.382202 0.000000 6 C 5.229113 4.296418 2.805533 2.408661 1.398535 7 C 5.019476 3.776486 2.428637 2.783934 2.418997 8 C 3.861089 2.486292 1.396525 2.400988 2.774742 9 H 4.158958 2.650255 2.133433 3.376652 3.857254 10 H 5.964716 4.622521 3.399368 3.864624 3.406285 11 O 6.533678 5.653376 4.161869 3.611738 2.335010 12 C 7.588448 6.521535 5.066774 4.808513 3.654873 13 C 8.886999 7.921411 6.441658 5.984980 4.692653 14 C 10.102522 9.014095 7.572989 7.294856 6.069912 15 O 11.254243 10.250294 8.782222 8.358161 7.056349 16 C 12.481041 11.414005 9.967256 9.628105 8.353126 17 C 12.808759 11.626205 10.237514 10.085158 8.898387 18 C 14.163983 12.956500 11.585379 11.463773 10.284134 19 C 15.153368 14.010800 12.600247 12.360787 11.116804 20 C 14.856579 13.814452 12.360787 11.969869 10.664400 21 C 13.579652 12.585267 11.116804 10.664400 9.341701 22 H 13.477387 12.581288 11.095048 10.512985 9.154720 23 H 15.701906 14.708827 13.241362 12.778745 11.447366 24 C 16.576788 15.402688 14.010800 13.814452 12.585267 25 C 17.690968 16.576788 15.153368 14.856579 13.579652 26 H 18.638435 17.491955 16.085129 15.834493 14.574683 27 H 17.681935 16.608865 15.170660 14.815722 13.518649 28 H 17.681935 16.608865 15.170660 14.815722 13.518649 29 O 16.917904 15.676817 14.331965 14.250118 13.078248 30 H 14.546293 13.273646 11.955689 11.952630 10.838688 31 H 12.107748 10.864037 9.519905 9.489587 8.380134 32 H 10.200930 9.048934 7.650099 7.491074 6.339593 33 H 10.200930 9.048934 7.650099 7.491074 6.339593 34 H 9.015643 8.144975 6.665234 6.081360 4.757048 35 H 9.015643 8.144975 6.665234 6.081360 4.757048 36 H 7.627418 6.475831 5.083829 5.007232 3.995343 37 H 7.627418 6.475831 5.083829 5.007232 3.995343 38 H 5.014518 4.694296 3.411469 2.153423 1.082624 39 H 2.633691 2.780189 2.161227 1.082424 2.124725 40 O 2.375828 1.217691 2.360270 3.637175 4.783859 41 H 1.087783 2.131101 3.485336 4.060013 5.441188 42 H 1.093153 2.164384 2.883932 2.961719 4.276665 43 H 1.093153 2.164384 2.883932 2.961719 4.276665 6 7 8 9 10 6 C 0.000000 7 C 1.398577 0.000000 8 C 2.405983 1.386740 0.000000 9 H 3.391527 2.146808 1.082616 0.000000 10 H 2.164488 1.080806 2.136294 2.463461 0.000000 11 O 1.359196 2.441459 3.680811 4.578734 2.734695 12 C 2.401747 2.847589 4.232921 4.898923 2.559727 13 C 3.661778 4.338702 5.715435 6.415549 4.068577 14 C 4.901025 5.276698 6.656503 7.184094 4.725387 15 O 6.025409 6.574110 7.960775 8.549522 6.104492 16 C 7.259792 7.677458 9.055286 9.551746 7.088290 17 C 7.677458 7.849721 9.182879 9.530021 7.101344 18 C 9.055286 9.182879 10.497470 10.791871 8.392893 19 C 9.967256 10.237514 11.585379 11.955689 9.519905 20 C 9.628105 10.085158 11.463773 11.952630 9.489587 21 C 8.353126 8.898387 10.284134 10.838688 8.380134 22 H 8.294625 8.996817 10.379725 11.025240 8.598802 23 H 10.476727 11.012149 12.396487 12.925551 10.462810 24 C 11.414005 11.626205 12.956500 13.273646 10.864037 25 C 12.481041 12.808759 14.163983 14.546293 12.107748 26 H 13.446582 13.716890 15.057943 15.395342 12.976711 27 H 12.466681 12.862571 14.227418 14.653904 12.206660 28 H 12.466681 12.862571 14.227418 14.653904 12.206660 29 O 11.841509 11.915322 13.202064 13.423870 11.077100 30 H 9.551746 9.530021 10.791871 10.982876 8.659776 31 H 7.088290 7.101344 8.392893 8.659776 6.275503 32 H 5.107440 5.308411 6.649839 7.084381 4.653211 33 H 5.107440 5.308411 6.649839 7.084381 4.653211 34 H 3.901978 4.733901 6.065123 6.829622 4.593150 35 H 3.901978 4.733901 6.065123 6.829622 4.593150 36 H 2.694011 2.796606 4.122524 4.658798 2.318808 37 H 2.694011 2.796606 4.122524 4.658798 2.318808 38 H 2.140228 3.391750 3.857191 4.939762 4.292575 39 H 3.381166 3.866222 3.389832 4.279415 4.946967 40 O 5.008417 4.181122 2.794505 2.452900 4.814086 41 H 6.224000 5.876726 4.616132 4.699393 6.751663 42 H 5.254226 5.220016 4.196151 4.623790 6.206454 43 H 5.254226 5.220016 4.196151 4.623790 6.206454 11 12 13 14 15 11 O 0.000000 12 C 1.427099 0.000000 13 C 2.373486 1.519431 0.000000 14 C 3.737580 2.514074 1.519431 0.000000 15 O 4.746436 3.737580 2.373486 1.427099 0.000000 16 C 6.025409 4.901025 3.661778 2.401747 1.359196 17 C 6.574110 5.276698 4.338702 2.847589 2.441459 18 C 7.960775 6.656503 5.715435 4.232921 3.680811 19 C 8.782222 7.572989 6.441658 5.066774 4.161869 20 C 8.358161 7.294856 5.984980 4.808513 3.611738 21 C 7.056349 6.069912 4.692653 3.654873 2.335010 22 H 6.953385 6.150521 4.672271 3.948338 2.522404 23 H 9.174540 8.190969 6.815398 5.748074 4.459211 24 C 10.250294 9.014095 7.921411 6.521535 5.653376 25 C 11.254243 10.102522 8.886999 7.588448 6.533678 26 H 12.243332 11.055752 9.885445 8.545749 7.550667 27 H 11.213331 10.118562 8.849228 7.623918 6.494312 28 H 11.213331 10.118562 8.849228 7.623918 6.494312 29 O 10.755231 9.445805 8.496209 7.025036 6.355991 30 H 8.549522 7.184094 6.415549 4.898923 4.578734 31 H 6.104492 4.725387 4.068577 2.559727 2.734695 32 H 4.074293 2.778781 2.169043 1.096074 2.071230 33 H 4.074293 2.778781 2.169043 1.096074 2.071230 34 H 2.603900 2.146150 1.092268 2.146150 2.603900 35 H 2.603900 2.146150 1.092268 2.146150 2.603900 36 H 2.071230 1.096074 2.169043 2.778781 4.074293 37 H 2.071230 1.096074 2.169043 2.778781 4.074293 38 H 2.522404 3.948338 4.672271 6.150521 6.953385 39 H 4.459211 5.748074 6.815398 8.190969 9.174540 40 O 6.355991 7.025036 8.496209 9.445805 10.755231 41 H 7.550667 8.545749 9.885445 11.055752 12.243332 42 H 6.494312 7.623918 8.849228 10.118562 11.213331 43 H 6.494312 7.623918 8.849228 10.118562 11.213331 16 17 18 19 20 16 C 0.000000 17 C 1.398577 0.000000 18 C 2.405983 1.386740 0.000000 19 C 2.805533 2.428637 1.396525 0.000000 20 C 2.408661 2.783934 2.400988 1.402057 0.000000 21 C 1.398535 2.418997 2.774742 2.423963 1.382202 22 H 2.140228 3.391750 3.857191 3.411469 2.153423 23 H 3.381166 3.866222 3.389832 2.161227 1.082424 24 C 4.296418 3.776486 2.486292 1.491590 2.543803 25 C 5.229113 5.019476 3.861089 2.591137 2.993222 26 H 6.224000 5.876726 4.616132 3.485336 4.060013 27 H 5.254226 5.220016 4.196151 2.883932 2.961719 28 H 5.254226 5.220016 4.196151 2.883932 2.961719 29 O 5.008417 4.181122 2.794505 2.360270 3.637175 30 H 3.391527 2.146808 1.082616 2.133433 3.376652 31 H 2.164488 1.080806 2.136294 3.399368 3.864624 32 H 2.694011 2.796606 4.122524 5.083829 5.007232 33 H 2.694011 2.796606 4.122524 5.083829 5.007232 34 H 3.901978 4.733901 6.065123 6.665234 6.081360 35 H 3.901978 4.733901 6.065123 6.665234 6.081360 36 H 5.107440 5.308411 6.649839 7.650099 7.491074 37 H 5.107440 5.308411 6.649839 7.650099 7.491074 38 H 8.294625 8.996817 10.379725 11.095048 10.512985 39 H 10.476727 11.012149 12.396487 13.241362 12.778745 40 O 11.841509 11.915322 13.202064 14.331965 14.250118 41 H 13.446582 13.716890 15.057943 16.085129 15.834493 42 H 12.466681 12.862571 14.227418 15.170660 14.815722 43 H 12.466681 12.862571 14.227418 15.170660 14.815722 21 22 23 24 25 21 C 0.000000 22 H 1.082624 0.000000 23 H 2.124725 2.462857 0.000000 24 C 3.808103 4.694296 2.780189 0.000000 25 C 4.375296 5.014518 2.633691 1.517058 0.000000 26 H 5.441188 6.101669 3.714352 2.131101 1.087783 27 H 4.276665 4.786471 2.420146 2.164384 1.093153 28 H 4.276665 4.786471 2.420146 2.164384 1.093153 29 O 4.783859 5.749290 3.988100 1.217691 2.375828 30 H 3.857254 4.939762 4.279415 2.650255 4.158958 31 H 3.406285 4.292575 4.946967 4.622521 5.964716 32 H 3.995343 4.423297 5.990100 6.475831 7.627418 33 H 3.995343 4.423297 5.990100 6.475831 7.627418 34 H 4.757048 4.590776 6.830193 8.144975 9.015643 35 H 4.757048 4.590776 6.830193 8.144975 9.015643 36 H 6.339593 6.519790 8.426663 9.048934 10.200930 37 H 6.339593 6.519790 8.426663 9.048934 10.200930 38 H 9.154720 8.846014 11.219608 12.581288 13.477387 39 H 11.447366 11.219608 13.544399 14.708827 15.701906 40 O 13.078248 13.166177 15.189244 15.676817 16.917904 41 H 14.574683 14.503266 16.699013 17.491955 18.638435 42 H 13.518649 13.365910 15.630455 16.608865 17.681935 43 H 13.518649 13.365910 15.630455 16.608865 17.681935 26 27 28 29 30 26 H 0.000000 27 H 1.779527 0.000000 28 H 1.779527 1.762385 0.000000 29 O 2.478611 3.096982 3.096982 0.000000 30 H 4.699393 4.623790 4.623790 2.452900 0.000000 31 H 6.751663 6.206454 6.206454 4.814086 2.463461 32 H 8.534908 7.817504 7.614693 6.870570 4.658798 33 H 8.534908 7.614693 7.817504 6.870570 4.658798 34 H 10.036664 8.844529 9.018201 8.793452 6.829622 35 H 10.036664 9.018201 8.844529 8.793452 6.829622 36 H 11.117498 10.333093 10.180520 9.398747 7.084381 37 H 11.117498 10.180520 10.333093 9.398747 7.084381 38 H 14.503266 13.365910 13.365910 13.166177 11.025240 39 H 16.699013 15.630455 15.630455 15.189244 12.925551 40 O 17.790763 16.994249 16.994249 15.859558 13.423870 41 H 19.569760 18.646698 18.646698 17.790763 15.395342 42 H 18.646698 17.693351 17.605359 16.994249 14.653904 43 H 18.646698 17.605359 17.693351 16.994249 14.653904 31 32 33 34 35 31 H 0.000000 32 H 2.318808 0.000000 33 H 2.318808 1.775900 0.000000 34 H 4.593150 3.065093 2.503749 0.000000 35 H 4.593150 2.503749 3.065093 1.760254 0.000000 36 H 4.653211 2.593497 3.143254 3.065093 2.503749 37 H 4.653211 3.143254 2.593497 2.503749 3.065093 38 H 8.598802 6.519790 6.519790 4.590776 4.590776 39 H 10.462810 8.426663 8.426663 6.830193 6.830193 40 O 11.077100 9.398747 9.398747 8.793452 8.793452 41 H 12.976711 11.117498 11.117498 10.036664 10.036664 42 H 12.206660 10.180520 10.333093 9.018201 8.844529 43 H 12.206660 10.333093 10.180520 8.844529 9.018201 36 37 38 39 40 36 H 0.000000 37 H 1.775900 0.000000 38 H 4.423297 4.423297 0.000000 39 H 5.990100 5.990100 2.462857 0.000000 40 O 6.870570 6.870570 5.749290 3.988100 0.000000 41 H 8.534908 8.534908 6.101669 3.714352 2.478611 42 H 7.614693 7.817504 4.786471 2.420146 3.096982 43 H 7.817504 7.614693 4.786471 2.420146 3.096982 41 42 43 41 H 0.000000 42 H 1.779527 0.000000 43 H 1.779527 1.762385 0.000000 Stoichiometry C19H20O4 Framework group C2V[C2(C),SGV(C18H10O4),SGV'(H2),X(H8)] Deg. of freedom 40 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 8.845484 0.179207 2 6 0 -0.000000 7.701344 -0.816989 3 6 0 -0.000000 6.300123 -0.305695 4 6 0 -0.000000 5.984934 1.060475 5 6 0 -0.000000 4.670851 1.489038 6 6 0 -0.000000 3.629896 0.555060 7 6 0 -0.000000 3.924861 -0.812059 8 6 0 -0.000000 5.248735 -1.224860 9 1 0 -0.000000 5.491438 -2.279920 10 1 0 -0.000000 3.137752 -1.552736 11 8 0 -0.000000 2.373218 1.072916 12 6 0 -0.000000 1.257037 0.183673 13 6 0 -0.000000 -0.000000 1.037213 14 6 0 -0.000000 -1.257037 0.183673 15 8 0 -0.000000 -2.373218 1.072916 16 6 0 -0.000000 -3.629896 0.555060 17 6 0 -0.000000 -3.924861 -0.812059 18 6 0 -0.000000 -5.248735 -1.224860 19 6 0 -0.000000 -6.300123 -0.305695 20 6 0 -0.000000 -5.984934 1.060475 21 6 0 -0.000000 -4.670851 1.489038 22 1 0 0.000000 -4.423007 2.542911 23 1 0 0.000000 -6.772200 1.803344 24 6 0 -0.000000 -7.701344 -0.816989 25 6 0 -0.000000 -8.845484 0.179207 26 1 0 0.000000 -9.784880 -0.369251 27 1 0 0.881192 -8.802679 0.824692 28 1 0 -0.881192 -8.802679 0.824692 29 8 0 0.000000 -7.929779 -2.013061 30 1 0 -0.000000 -5.491438 -2.279920 31 1 0 -0.000000 -3.137752 -1.552736 32 1 0 -0.887950 -1.296748 -0.457690 33 1 0 0.887950 -1.296748 -0.457690 34 1 0 0.880127 -0.000000 1.684071 35 1 0 -0.880127 0.000000 1.684071 36 1 0 -0.887950 1.296748 -0.457690 37 1 0 0.887950 1.296748 -0.457690 38 1 0 0.000000 4.423007 2.542911 39 1 0 0.000000 6.772200 1.803344 40 8 0 0.000000 7.929779 -2.013061 41 1 0 0.000000 9.784880 -0.369251 42 1 0 -0.881192 8.802679 0.824692 43 1 0 0.881192 8.802679 0.824692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2927397 0.0508100 0.0489631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 288 symmetry adapted cartesian basis functions of A1 symmetry. There are 108 symmetry adapted cartesian basis functions of A2 symmetry. There are 116 symmetry adapted cartesian basis functions of B1 symmetry. There are 275 symmetry adapted cartesian basis functions of B2 symmetry. There are 264 symmetry adapted basis functions of A1 symmetry. There are 108 symmetry adapted basis functions of A2 symmetry. There are 116 symmetry adapted basis functions of B1 symmetry. There are 253 symmetry adapted basis functions of B2 symmetry. 741 basis functions, 1126 primitive gaussians, 787 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1634.5459064025 Hartrees. NAtoms= 43 NActive= 43 NUniq= 20 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 741 RedAO= T EigKep= 1.54D-06 NBF= 264 108 116 253 NBsUse= 737 1.00D-06 EigRej= 7.55D-07 NBFU= 262 108 116 251 Initial guess from the checkpoint file: "/scratch/webmo-13362/420165/Gau-1531.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 (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) 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. SCF Done: E(RB3LYP) = -1037.27197799 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 737 NBasis= 741 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 737 NOA= 83 NOB= 83 NVA= 654 NVB= 654 **** Warning!!: The largest alpha MO coefficient is 0.16850093D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 44 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 8.62D-14 1.59D-09 XBig12= 4.00D+02 1.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.62D-14 1.59D-09 XBig12= 1.37D+02 2.09D+00. 63 vectors produced by pass 2 Test12= 8.62D-14 1.59D-09 XBig12= 1.01D+01 2.41D-01. 63 vectors produced by pass 3 Test12= 8.62D-14 1.59D-09 XBig12= 2.19D-01 4.34D-02. 63 vectors produced by pass 4 Test12= 8.62D-14 1.59D-09 XBig12= 3.15D-03 4.51D-03. 63 vectors produced by pass 5 Test12= 8.62D-14 1.59D-09 XBig12= 2.09D-05 3.02D-04. 57 vectors produced by pass 6 Test12= 8.62D-14 1.59D-09 XBig12= 9.48D-08 1.91D-05. 11 vectors produced by pass 7 Test12= 8.62D-14 1.59D-09 XBig12= 3.18D-10 1.06D-06. 3 vectors produced by pass 8 Test12= 8.62D-14 1.59D-09 XBig12= 8.90D-13 5.83D-08. 2 vectors produced by pass 9 Test12= 8.62D-14 1.59D-09 XBig12= 2.94D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 451 with 63 vectors. Isotropic polarizability for W= 0.000000 256.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A2) (B1) (B2) (A1) (B1) (A2) Virtual (A2) (B1) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B2) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (A2) (A2) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (B1) (A2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.17823 -19.17823 -19.10917 -19.10917 -10.26266 Alpha occ. eigenvalues -- -10.26266 -10.25760 -10.25760 -10.25302 -10.25301 Alpha occ. eigenvalues -- -10.19650 -10.19614 -10.19614 -10.19126 -10.19126 Alpha occ. eigenvalues -- -10.19035 -10.19035 -10.18721 -10.18721 -10.18712 Alpha occ. eigenvalues -- -10.18712 -10.17521 -10.17521 -1.09440 -1.09322 Alpha occ. eigenvalues -- -1.04345 -1.04345 -0.87920 -0.87712 -0.82973 Alpha occ. eigenvalues -- -0.78902 -0.77771 -0.77438 -0.76725 -0.74402 Alpha occ. eigenvalues -- -0.73531 -0.71358 -0.65844 -0.63476 -0.63316 Alpha occ. eigenvalues -- -0.62211 -0.61336 -0.56822 -0.56816 -0.56201 Alpha occ. eigenvalues -- -0.55020 -0.53132 -0.50427 -0.50291 -0.49161 Alpha occ. eigenvalues -- -0.48815 -0.48243 -0.46766 -0.46642 -0.45055 Alpha occ. eigenvalues -- -0.45011 -0.44365 -0.44285 -0.43750 -0.43656 Alpha occ. eigenvalues -- -0.42618 -0.42524 -0.42024 -0.41393 -0.40977 Alpha occ. eigenvalues -- -0.40072 -0.38781 -0.38615 -0.38252 -0.38182 Alpha occ. eigenvalues -- -0.37552 -0.37079 -0.36567 -0.34982 -0.34860 Alpha occ. eigenvalues -- -0.33819 -0.33645 -0.27738 -0.27728 -0.25750 Alpha occ. eigenvalues -- -0.25750 -0.24698 -0.24569 Alpha virt. eigenvalues -- -0.06279 -0.06278 -0.03073 -0.03061 -0.01485 Alpha virt. eigenvalues -- -0.00235 -0.00033 0.00691 0.01496 0.01497 Alpha virt. eigenvalues -- 0.02373 0.02377 0.02639 0.02884 0.03263 Alpha virt. eigenvalues -- 0.03267 0.03950 0.04239 0.04544 0.04732 Alpha virt. eigenvalues -- 0.05094 0.05406 0.05904 0.06091 0.06111 Alpha virt. eigenvalues -- 0.06286 0.07304 0.07915 0.07980 0.08259 Alpha virt. eigenvalues -- 0.08393 0.08825 0.08987 0.09285 0.09352 Alpha virt. eigenvalues -- 0.09719 0.10854 0.11221 0.11461 0.11991 Alpha virt. eigenvalues -- 0.12201 0.12437 0.12654 0.12879 0.13050 Alpha virt. eigenvalues -- 0.13254 0.13613 0.13861 0.13940 0.13998 Alpha virt. eigenvalues -- 0.14691 0.15063 0.15078 0.15137 0.15686 Alpha virt. eigenvalues -- 0.15899 0.15953 0.16009 0.16754 0.17098 Alpha virt. eigenvalues -- 0.17628 0.18250 0.18651 0.18963 0.18987 Alpha virt. eigenvalues -- 0.19072 0.19299 0.19841 0.19993 0.20039 Alpha virt. eigenvalues -- 0.20239 0.20414 0.20443 0.20771 0.21014 Alpha virt. eigenvalues -- 0.21184 0.21271 0.21363 0.21434 0.21916 Alpha virt. eigenvalues -- 0.21959 0.22414 0.22949 0.23047 0.23101 Alpha virt. eigenvalues -- 0.23145 0.23309 0.23722 0.24151 0.24622 Alpha virt. eigenvalues -- 0.25014 0.25554 0.26282 0.26289 0.26532 Alpha virt. eigenvalues -- 0.27343 0.27493 0.28447 0.28526 0.28588 Alpha virt. eigenvalues -- 0.28638 0.28777 0.28825 0.29281 0.29517 Alpha virt. eigenvalues -- 0.30272 0.30627 0.30982 0.31129 0.31402 Alpha virt. eigenvalues -- 0.32353 0.32715 0.32766 0.32886 0.33047 Alpha virt. eigenvalues -- 0.33360 0.34394 0.35182 0.35350 0.35667 Alpha virt. eigenvalues -- 0.36155 0.36393 0.37260 0.37889 0.38033 Alpha virt. eigenvalues -- 0.38303 0.38826 0.39635 0.41014 0.41440 Alpha virt. eigenvalues -- 0.41461 0.41633 0.42310 0.43321 0.44107 Alpha virt. eigenvalues -- 0.44271 0.44360 0.45531 0.46972 0.47152 Alpha virt. eigenvalues -- 0.47696 0.47951 0.48324 0.48409 0.48522 Alpha virt. eigenvalues -- 0.49343 0.49967 0.50566 0.50899 0.51562 Alpha virt. eigenvalues -- 0.52014 0.52161 0.52803 0.53137 0.53405 Alpha virt. eigenvalues -- 0.54493 0.54561 0.54623 0.54709 0.54991 Alpha virt. eigenvalues -- 0.55780 0.55817 0.55986 0.56781 0.57357 Alpha virt. eigenvalues -- 0.57418 0.57561 0.57941 0.58298 0.59333 Alpha virt. eigenvalues -- 0.59719 0.59785 0.60172 0.61250 0.61271 Alpha virt. eigenvalues -- 0.61458 0.61736 0.62258 0.62519 0.63147 Alpha virt. eigenvalues -- 0.63976 0.64239 0.65204 0.65938 0.65975 Alpha virt. eigenvalues -- 0.66111 0.66692 0.66897 0.67021 0.67566 Alpha virt. eigenvalues -- 0.67847 0.67897 0.68233 0.69010 0.69044 Alpha virt. eigenvalues -- 0.69484 0.69544 0.70517 0.70876 0.71253 Alpha virt. eigenvalues -- 0.71413 0.71567 0.72162 0.74059 0.74462 Alpha virt. eigenvalues -- 0.74568 0.75118 0.75355 0.76300 0.76645 Alpha virt. eigenvalues -- 0.76854 0.76925 0.77417 0.77423 0.77482 Alpha virt. eigenvalues -- 0.78049 0.80018 0.81027 0.81677 0.81822 Alpha virt. eigenvalues -- 0.82602 0.82831 0.83239 0.83663 0.83916 Alpha virt. eigenvalues -- 0.84394 0.85010 0.85047 0.85673 0.86024 Alpha virt. eigenvalues -- 0.86396 0.86710 0.87177 0.87566 0.89482 Alpha virt. eigenvalues -- 0.90413 0.90954 0.91706 0.92140 0.92186 Alpha virt. eigenvalues -- 0.94008 0.94516 0.95491 0.95810 0.95920 Alpha virt. eigenvalues -- 0.97090 0.98186 0.98824 0.99172 1.00109 Alpha virt. eigenvalues -- 1.00802 1.01926 1.03216 1.03265 1.03440 Alpha virt. eigenvalues -- 1.04676 1.04998 1.05353 1.06381 1.07746 Alpha virt. eigenvalues -- 1.08605 1.09350 1.09851 1.10547 1.11245 Alpha virt. eigenvalues -- 1.11961 1.12095 1.12462 1.12616 1.13525 Alpha virt. eigenvalues -- 1.13608 1.14708 1.15413 1.15425 1.15535 Alpha virt. eigenvalues -- 1.17226 1.18364 1.18515 1.18870 1.19331 Alpha virt. eigenvalues -- 1.19514 1.21232 1.21251 1.21712 1.21775 Alpha virt. eigenvalues -- 1.21874 1.23169 1.24606 1.25755 1.25786 Alpha virt. eigenvalues -- 1.25911 1.25977 1.26730 1.29029 1.29130 Alpha virt. eigenvalues -- 1.29847 1.30604 1.30983 1.31465 1.31762 Alpha virt. eigenvalues -- 1.32179 1.33352 1.33525 1.34032 1.34257 Alpha virt. eigenvalues -- 1.35456 1.35469 1.36060 1.36194 1.36929 Alpha virt. eigenvalues -- 1.39071 1.40923 1.41859 1.43032 1.43196 Alpha virt. eigenvalues -- 1.44586 1.44589 1.45491 1.48176 1.51061 Alpha virt. eigenvalues -- 1.51402 1.51906 1.52302 1.52702 1.53234 Alpha virt. eigenvalues -- 1.55037 1.56500 1.57010 1.58896 1.60082 Alpha virt. eigenvalues -- 1.61316 1.62179 1.62246 1.63159 1.64162 Alpha virt. eigenvalues -- 1.64362 1.64735 1.67789 1.68405 1.68616 Alpha virt. eigenvalues -- 1.70444 1.70611 1.70855 1.71454 1.72610 Alpha virt. eigenvalues -- 1.73022 1.75037 1.75679 1.75904 1.76335 Alpha virt. eigenvalues -- 1.78769 1.78863 1.79143 1.80822 1.80830 Alpha virt. eigenvalues -- 1.80953 1.82843 1.83237 1.83715 1.85345 Alpha virt. eigenvalues -- 1.86299 1.86796 1.91311 1.94179 1.94278 Alpha virt. eigenvalues -- 1.94648 1.97481 1.97484 1.98224 1.98868 Alpha virt. eigenvalues -- 1.99424 2.01992 2.02128 2.07217 2.08406 Alpha virt. eigenvalues -- 2.10570 2.11640 2.13647 2.16438 2.16509 Alpha virt. eigenvalues -- 2.16953 2.18510 2.20116 2.21409 2.21678 Alpha virt. eigenvalues -- 2.23081 2.23569 2.24501 2.24902 2.26735 Alpha virt. eigenvalues -- 2.27321 2.29210 2.30443 2.32057 2.34340 Alpha virt. eigenvalues -- 2.34517 2.34811 2.35530 2.35668 2.36821 Alpha virt. eigenvalues -- 2.37914 2.38082 2.40642 2.40924 2.42370 Alpha virt. eigenvalues -- 2.43912 2.47032 2.47240 2.48628 2.49290 Alpha virt. eigenvalues -- 2.51156 2.52794 2.54859 2.57299 2.57435 Alpha virt. eigenvalues -- 2.61579 2.61720 2.61955 2.62034 2.63310 Alpha virt. eigenvalues -- 2.64532 2.64888 2.65168 2.65786 2.65885 Alpha virt. eigenvalues -- 2.66549 2.66924 2.67188 2.67252 2.72300 Alpha virt. eigenvalues -- 2.72403 2.75383 2.76778 2.76834 2.77511 Alpha virt. eigenvalues -- 2.78771 2.78957 2.80079 2.80266 2.80402 Alpha virt. eigenvalues -- 2.80520 2.80816 2.82816 2.84086 2.85668 Alpha virt. eigenvalues -- 2.86275 2.86404 2.90817 2.91226 2.92630 Alpha virt. eigenvalues -- 2.92718 2.94215 2.94628 2.96450 2.96661 Alpha virt. eigenvalues -- 3.00208 3.01273 3.04075 3.04297 3.08038 Alpha virt. eigenvalues -- 3.08124 3.09055 3.09483 3.10582 3.10637 Alpha virt. eigenvalues -- 3.11351 3.11445 3.11850 3.11995 3.12046 Alpha virt. eigenvalues -- 3.15764 3.17487 3.18868 3.18985 3.19610 Alpha virt. eigenvalues -- 3.20445 3.23994 3.24741 3.24908 3.27572 Alpha virt. eigenvalues -- 3.27956 3.29156 3.29167 3.29439 3.29895 Alpha virt. eigenvalues -- 3.30223 3.30404 3.34028 3.34431 3.35595 Alpha virt. eigenvalues -- 3.36369 3.36477 3.36715 3.36801 3.37227 Alpha virt. eigenvalues -- 3.37743 3.37946 3.39276 3.40199 3.40778 Alpha virt. eigenvalues -- 3.41426 3.42448 3.43270 3.43461 3.45670 Alpha virt. eigenvalues -- 3.45774 3.46069 3.46882 3.47277 3.47382 Alpha virt. eigenvalues -- 3.48844 3.49347 3.49767 3.50560 3.50960 Alpha virt. eigenvalues -- 3.51743 3.52263 3.54675 3.54714 3.55796 Alpha virt. eigenvalues -- 3.57767 3.57870 3.58094 3.59024 3.59200 Alpha virt. eigenvalues -- 3.61300 3.61639 3.61691 3.61850 3.62125 Alpha virt. eigenvalues -- 3.63004 3.63020 3.63039 3.63323 3.64369 Alpha virt. eigenvalues -- 3.66153 3.66237 3.66439 3.68570 3.69594 Alpha virt. eigenvalues -- 3.69663 3.71120 3.71507 3.71728 3.72763 Alpha virt. eigenvalues -- 3.73605 3.77513 3.77868 3.78112 3.78241 Alpha virt. eigenvalues -- 3.81968 3.82127 3.83331 3.83581 3.85350 Alpha virt. eigenvalues -- 3.86469 3.92059 3.92556 3.93707 3.93795 Alpha virt. eigenvalues -- 3.95641 3.95984 4.00309 4.00435 4.04545 Alpha virt. eigenvalues -- 4.05696 4.06617 4.07319 4.09745 4.10062 Alpha virt. eigenvalues -- 4.12186 4.14912 4.15147 4.15988 4.17365 Alpha virt. eigenvalues -- 4.17420 4.18859 4.19489 4.19491 4.21979 Alpha virt. eigenvalues -- 4.24587 4.30044 4.30174 4.36882 4.36956 Alpha virt. eigenvalues -- 4.41252 4.48934 4.50012 4.55127 4.55581 Alpha virt. eigenvalues -- 4.57816 4.67938 4.68166 4.81234 4.81248 Alpha virt. eigenvalues -- 4.92132 4.92399 5.03927 5.04706 5.08497 Alpha virt. eigenvalues -- 5.08516 5.26697 5.26788 5.40466 5.40504 Alpha virt. eigenvalues -- 5.49361 5.49379 5.93174 5.99080 6.05781 Alpha virt. eigenvalues -- 6.05842 6.82148 6.82156 6.88376 6.88396 Alpha virt. eigenvalues -- 6.97200 6.98840 7.02018 7.04260 7.05848 Alpha virt. eigenvalues -- 7.05956 7.07919 7.07941 7.25603 7.25662 Alpha virt. eigenvalues -- 7.30108 7.30144 7.43178 7.45069 7.52936 Alpha virt. eigenvalues -- 7.54286 23.70989 23.72545 23.91435 23.94523 Alpha virt. eigenvalues -- 23.94550 23.96713 23.98047 24.03343 24.03664 Alpha virt. eigenvalues -- 24.04617 24.05482 24.09617 24.09833 24.13479 Alpha virt. eigenvalues -- 24.14323 24.18382 24.18672 24.20861 24.20963 Alpha virt. eigenvalues -- 50.04829 50.05815 50.05870 50.06524 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.535376 -0.111223 0.009035 -0.038516 0.008313 -0.010323 2 C -0.111223 6.156410 -0.638834 0.877499 0.175086 -0.112257 3 C 0.009035 -0.638834 7.085819 -0.174649 -0.397259 -0.880486 4 C -0.038516 0.877499 -0.174649 7.373231 1.049090 -0.332729 5 C 0.008313 0.175086 -0.397259 1.049090 6.009453 0.591084 6 C -0.010323 -0.112257 -0.880486 -0.332729 0.591084 6.678333 7 C -0.014102 -0.067316 -0.190960 -1.236384 -1.089877 -0.029288 8 C -0.085603 -0.536677 0.579285 -0.750523 -0.453806 -0.234851 9 H 0.005153 -0.006998 -0.038817 0.014016 -0.000488 0.014513 10 H 0.000051 0.003076 0.019794 -0.007210 -0.004293 -0.126650 11 O -0.000214 0.003025 0.015548 -0.090655 -0.344385 0.409307 12 C -0.001439 -0.032906 -0.213104 -0.124769 0.029925 -0.285396 13 C 0.000255 -0.007193 -0.015479 0.085857 0.272976 0.291781 14 C -0.000151 -0.001773 -0.044671 -0.014912 0.033108 -0.267847 15 O 0.000000 -0.000000 -0.000055 -0.000072 -0.000300 -0.006263 16 C 0.000001 -0.000055 -0.001147 0.001733 0.014440 0.005716 17 C -0.000001 0.000002 -0.000574 -0.000592 -0.001871 -0.043220 18 C -0.000000 -0.000000 -0.000058 -0.000004 0.000254 -0.003526 19 C -0.000000 -0.000000 -0.000010 -0.000002 0.000043 -0.001147 20 C 0.000000 -0.000000 -0.000002 0.000023 0.000251 0.001733 21 C 0.000000 -0.000004 0.000043 0.000251 0.001678 0.014440 22 H -0.000000 0.000000 -0.000000 -0.000000 -0.000002 -0.000027 23 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 24 C -0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.000055 25 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000001 26 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 27 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 29 O -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 30 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000004 31 H 0.000000 0.000000 -0.000002 0.000002 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0.000026 0.000026 0.000001 25 C 0.000051 -0.000014 -0.000014 -0.000001 -0.000001 -0.000000 26 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 27 H -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H -0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 29 O 0.000260 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 30 H -0.005682 0.000051 0.000051 0.000000 0.000000 0.000000 31 H 0.579407 -0.001345 -0.001345 -0.000003 -0.000003 -0.000009 32 H -0.001345 0.595165 -0.063694 0.007442 -0.007780 0.003356 33 H -0.001345 -0.063694 0.595165 -0.007780 0.007442 0.000265 34 H -0.000003 0.007442 -0.007780 0.545196 -0.037724 0.007442 35 H -0.000003 -0.007780 0.007442 -0.037724 0.545196 -0.007780 36 H -0.000009 0.003356 0.000265 0.007442 -0.007780 0.595165 37 H -0.000009 0.000265 0.003356 -0.007780 0.007442 -0.063694 38 H -0.000000 0.000000 0.000000 0.000035 0.000035 0.000112 39 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 40 O -0.000000 -0.000000 -0.000000 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0.000060 -0.000001 0.000001 14 C -0.011539 -0.001199 0.000062 -0.000014 -0.000000 0.000002 15 O -0.000621 -0.000001 0.000000 0.000000 -0.000000 -0.000000 16 C -0.005941 -0.000027 0.000000 0.000000 -0.000000 0.000000 17 C 0.002339 -0.000005 0.000000 -0.000000 -0.000000 0.000000 18 C 0.000080 -0.000000 0.000000 0.000000 -0.000000 0.000000 19 C 0.000003 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 C -0.000134 -0.000000 0.000000 -0.000000 -0.000000 0.000000 21 C -0.000969 -0.000002 -0.000000 0.000000 -0.000000 -0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 23 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C 0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 26 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 28 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 29 O -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 H -0.000009 -0.000000 -0.000000 -0.000000 0.000000 0.000000 32 H 0.000265 0.000000 -0.000000 -0.000000 -0.000000 0.000000 33 H 0.003356 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 34 H -0.007780 0.000035 0.000000 -0.000000 0.000000 0.000000 35 H 0.007442 0.000035 0.000000 -0.000000 0.000000 -0.000000 36 H -0.063694 0.000112 -0.000001 -0.000000 -0.000000 0.000000 37 H 0.595165 0.000112 -0.000001 -0.000000 -0.000000 0.000000 38 H 0.000112 0.563862 -0.006485 0.000002 -0.000001 -0.000002 39 H -0.000001 -0.006485 0.585217 0.000377 0.000089 -0.000757 40 O -0.000000 0.000002 0.000377 8.298045 0.003890 0.002458 41 H -0.000000 -0.000001 0.000089 0.003890 0.509242 -0.021816 42 H 0.000000 -0.000002 -0.000757 0.002458 -0.021816 0.551607 43 H 0.000000 -0.000002 -0.000757 0.002458 -0.021816 -0.035031 43 1 C 0.389569 2 C -0.039114 3 C 0.001272 4 C -0.007882 5 C 0.007677 6 C 0.004233 7 C 0.001863 8 C 0.008314 9 H 0.000005 10 H -0.000001 11 O 0.000002 12 C 0.000197 13 C 0.000001 14 C 0.000002 15 O -0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C -0.000000 22 H -0.000000 23 H 0.000000 24 C -0.000000 25 C 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 O -0.000000 30 H 0.000000 31 H 0.000000 32 H -0.000000 33 H 0.000000 34 H -0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H -0.000002 39 H -0.000757 40 O 0.002458 41 H -0.021816 42 H -0.035031 43 H 0.551607 Mulliken charges: 1 1 C -0.496431 2 C 0.241051 3 C 1.044755 4 C -0.765487 5 C -0.224899 6 C 0.440142 7 C -0.310859 8 C -0.031609 9 H 0.126917 10 H 0.093507 11 O -0.432857 12 C -0.000428 13 C -0.432185 14 C -0.000428 15 O -0.432857 16 C 0.440142 17 C -0.310859 18 C -0.031609 19 C 1.044755 20 C -0.765487 21 C -0.224899 22 H 0.092848 23 H 0.096844 24 C 0.241051 25 C -0.496431 26 H 0.150166 27 H 0.137403 28 H 0.137403 29 O -0.474781 30 H 0.126917 31 H 0.093507 32 H 0.129529 33 H 0.129529 34 H 0.133348 35 H 0.133348 36 H 0.129529 37 H 0.129529 38 H 0.092848 39 H 0.096844 40 O -0.474781 41 H 0.150166 42 H 0.137403 43 H 0.137403 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.071458 2 C 0.241051 3 C 1.044755 4 C -0.668643 5 C -0.132050 6 C 0.440142 7 C -0.217352 8 C 0.095308 11 O -0.432857 12 C 0.258630 13 C -0.165490 14 C 0.258630 15 O -0.432857 16 C 0.440142 17 C -0.217352 18 C 0.095308 19 C 1.044755 20 C -0.668643 21 C -0.132050 24 C 0.241051 25 C -0.071458 29 O -0.474781 40 O -0.474781 APT charges: 1 1 C -0.123342 2 C 1.139262 3 C -0.495134 4 C 0.134531 5 C -0.266777 6 C 0.846524 7 C -0.256765 8 C 0.141200 9 H 0.078838 10 H 0.047948 11 O -1.133980 12 C 0.643184 13 C 0.060387 14 C 0.643184 15 O -1.133980 16 C 0.846524 17 C -0.256765 18 C 0.141200 19 C -0.495134 20 C 0.134531 21 C -0.266777 22 H 0.056601 23 H 0.045048 24 C 1.139262 25 C -0.123342 26 H 0.015089 27 H 0.012463 28 H 0.012463 29 O -0.814515 30 H 0.078838 31 H 0.047948 32 H -0.053492 33 H -0.053492 34 H -0.005847 35 H -0.005847 36 H -0.053492 37 H -0.053492 38 H 0.056601 39 H 0.045048 40 O -0.814515 41 H 0.015089 42 H 0.012463 43 H 0.012463 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.083326 2 C 1.139262 3 C -0.495134 4 C 0.179579 5 C -0.210176 6 C 0.846524 7 C -0.208818 8 C 0.220038 11 O -1.133980 12 C 0.536200 13 C 0.048693 14 C 0.536200 15 O -1.133980 16 C 0.846524 17 C -0.208818 18 C 0.220038 19 C -0.495134 20 C 0.179579 21 C -0.210176 24 C 1.139262 25 C -0.083326 29 O -0.814515 40 O -0.814515 Electronic spatial extent (au): = 20148.8599 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 4.3470 Tot= 4.3470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.7765 YY= -171.7042 ZZ= -143.9581 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.7031 YY= -20.2246 ZZ= 7.5215 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 30.6527 XYY= 0.0000 XXY= -0.0000 XXZ= -1.5320 XZZ= 0.0000 YZZ= 0.0000 YYZ= 408.7275 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -186.2811 YYYY= -27818.6040 ZZZZ= -1152.3229 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -4461.4149 XXZZ= -227.8741 YYZZ= -5310.1460 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.634545906403D+03 E-N=-5.686611882799D+03 KE= 1.033054934359D+03 Symmetry A1 KE= 5.134401075108D+02 Symmetry A2 KE= 1.901395778238D+01 Symmetry B1 KE= 2.084476756035D+01 Symmetry B2 KE= 4.797561015054D+02 Exact polarizability: 140.645 0.000 394.973 -0.000 0.000 233.321 Approx polarizability: 229.568 0.000 475.408 0.000 0.000 417.540 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0006 0.0004 0.0010 1.1234 1.3476 5.7685 Low frequencies --- 12.8128 15.9563 23.9908 Diagonal vibrational polarizability: 104.1812658 81.5735027 22.7778261 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 B1 A2 A1 Frequencies -- 12.7952 15.9547 23.9908 Red. masses -- 4.0434 3.5313 5.9674 Frc consts -- 0.0004 0.0005 0.0020 IR Inten -- 0.0276 0.0000 0.3205 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.00 -0.00 0.14 -0.00 0.00 -0.00 0.02 0.19 2 6 0.10 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.08 0.13 3 6 0.04 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.05 0.06 4 6 0.09 0.00 -0.00 0.12 -0.00 0.00 0.00 -0.02 0.04 5 6 0.04 0.00 0.00 0.12 -0.00 -0.00 0.00 -0.04 -0.03 6 6 -0.06 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.08 7 6 -0.11 -0.00 0.00 -0.13 0.00 -0.00 0.00 0.07 -0.06 8 6 -0.06 -0.00 -0.00 -0.13 0.00 -0.00 0.00 0.10 0.00 9 1 -0.10 -0.00 -0.00 -0.22 0.00 0.00 -0.00 0.15 0.02 10 1 -0.19 -0.00 0.00 -0.23 0.00 -0.00 0.00 0.11 -0.10 11 8 -0.10 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.02 -0.14 12 6 -0.16 0.00 0.00 -0.10 0.00 -0.00 0.00 0.01 -0.17 13 6 -0.13 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.19 14 6 -0.16 0.00 0.00 0.10 -0.00 -0.00 -0.00 -0.01 -0.17 15 8 -0.10 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.02 -0.14 16 6 -0.06 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.08 17 6 -0.11 0.00 0.00 0.13 -0.00 -0.00 -0.00 -0.07 -0.06 18 6 -0.06 0.00 -0.00 0.13 -0.00 -0.00 -0.00 -0.10 0.00 19 6 0.04 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.05 0.06 20 6 0.09 -0.00 -0.00 -0.12 0.00 0.00 -0.00 0.02 0.04 21 6 0.04 -0.00 0.00 -0.12 0.00 -0.00 -0.00 0.04 -0.03 22 1 0.08 -0.00 0.00 -0.21 0.00 -0.00 -0.00 0.09 -0.04 23 1 0.17 -0.00 -0.00 -0.22 0.00 0.00 -0.00 0.06 0.08 24 6 0.10 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.08 0.13 25 6 0.22 0.00 -0.00 -0.14 -0.00 0.00 0.00 -0.02 0.19 26 1 0.25 0.00 -0.00 -0.12 -0.00 0.00 0.00 -0.05 0.24 27 1 0.25 0.05 -0.05 -0.21 -0.04 0.09 0.00 0.01 0.19 28 1 0.25 -0.05 0.05 -0.21 0.04 -0.09 -0.00 0.01 0.19 29 8 0.05 0.00 -0.00 0.13 -0.00 0.00 0.00 -0.14 0.14 30 1 -0.10 0.00 -0.00 0.22 -0.00 0.00 0.00 -0.15 0.02 31 1 -0.19 0.00 0.00 0.23 -0.00 -0.00 -0.00 -0.11 -0.10 32 1 -0.19 -0.01 0.04 0.17 -0.00 -0.09 -0.00 -0.03 -0.17 33 1 -0.19 0.01 -0.04 0.17 0.00 0.09 0.00 -0.03 -0.17 34 1 -0.11 0.00 -0.03 0.00 0.07 -0.00 -0.00 -0.00 -0.19 35 1 -0.11 -0.00 0.03 0.00 -0.07 -0.00 0.00 0.00 -0.19 36 1 -0.19 0.01 0.04 -0.17 -0.00 0.09 -0.00 0.03 -0.17 37 1 -0.19 -0.01 -0.04 -0.17 0.00 -0.09 0.00 0.03 -0.17 38 1 0.08 0.00 0.00 0.21 -0.00 -0.00 0.00 -0.09 -0.04 39 1 0.17 0.00 -0.00 0.22 -0.00 0.00 0.00 -0.06 0.08 40 8 0.05 -0.00 -0.00 -0.13 0.00 0.00 -0.00 0.14 0.14 41 1 0.25 -0.00 -0.00 0.12 0.00 0.00 -0.00 0.05 0.24 42 1 0.25 0.05 0.05 0.21 0.04 0.09 -0.00 -0.01 0.19 43 1 0.25 -0.05 -0.05 0.21 -0.04 -0.09 0.00 -0.01 0.19 4 5 6 A2 B1 A2 Frequencies -- 28.0801 59.6229 59.6549 Red. masses -- 6.9881 3.6266 3.4109 Frc consts -- 0.0032 0.0076 0.0072 IR Inten -- 0.0000 10.5747 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.00 0.21 0.00 -0.00 -0.20 0.00 0.00 2 6 -0.10 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 3 6 0.02 -0.00 -0.00 -0.02 -0.00 0.00 0.02 0.00 0.00 4 6 0.10 0.00 -0.00 -0.10 0.00 0.00 0.10 -0.00 0.00 5 6 0.18 0.00 0.00 -0.11 0.00 0.00 0.11 -0.00 -0.00 6 6 0.18 -0.00 0.00 -0.02 -0.00 0.00 0.02 0.00 -0.00 7 6 0.12 -0.00 0.00 0.07 -0.00 0.00 -0.06 0.00 -0.00 8 6 0.03 -0.00 -0.00 0.05 -0.00 0.00 -0.05 0.00 -0.00 9 1 -0.02 -0.00 -0.00 0.11 -0.00 0.00 -0.10 0.00 0.00 10 1 0.14 -0.00 0.00 0.14 -0.00 0.00 -0.14 0.00 -0.00 11 8 0.24 0.00 0.00 -0.02 -0.00 0.00 0.01 -0.00 -0.00 12 6 0.17 -0.00 0.00 0.09 -0.00 0.00 -0.11 0.00 -0.00 13 6 0.00 -0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.00 14 6 -0.17 0.00 0.00 0.09 0.00 0.00 0.11 -0.00 -0.00 15 8 -0.24 -0.00 0.00 -0.02 -0.00 0.00 -0.01 0.00 -0.00 16 6 -0.18 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.00 -0.00 17 6 -0.12 0.00 0.00 0.07 0.00 0.00 0.06 -0.00 -0.00 18 6 -0.03 0.00 -0.00 0.05 0.00 -0.00 0.05 -0.00 -0.00 19 6 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.02 -0.00 0.00 20 6 -0.10 -0.00 -0.00 -0.10 0.00 -0.00 -0.10 0.00 0.00 21 6 -0.18 -0.00 0.00 -0.11 -0.00 0.00 -0.11 0.00 -0.00 22 1 -0.24 -0.00 0.00 -0.18 -0.00 0.00 -0.18 0.00 -0.00 23 1 -0.09 -0.00 -0.00 -0.16 -0.00 -0.00 -0.16 0.00 0.00 24 6 0.10 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 25 6 0.12 0.00 -0.00 0.21 0.00 -0.00 0.20 -0.00 0.00 26 1 0.21 0.00 -0.00 0.27 0.00 -0.00 0.26 -0.00 0.00 27 1 0.08 0.05 0.04 0.25 0.11 -0.07 0.24 0.10 -0.07 28 1 0.08 -0.05 -0.04 0.25 -0.11 0.07 0.24 -0.10 0.07 29 8 0.18 0.00 -0.00 -0.16 -0.00 -0.00 -0.15 -0.00 0.00 30 1 0.02 0.00 -0.00 0.11 0.00 -0.00 0.10 -0.00 0.00 31 1 -0.14 0.00 0.00 0.14 0.00 0.00 0.14 -0.00 -0.00 32 1 -0.20 0.09 0.03 0.15 0.02 -0.09 0.18 0.00 -0.11 33 1 -0.20 -0.09 -0.03 0.15 -0.02 0.09 0.18 -0.00 0.11 34 1 0.00 -0.12 0.00 -0.02 -0.00 0.07 -0.00 0.08 0.00 35 1 -0.00 0.12 0.00 -0.02 0.00 -0.07 -0.00 -0.08 -0.00 36 1 0.20 0.09 -0.03 0.15 -0.02 -0.09 -0.18 0.00 0.11 37 1 0.20 -0.09 0.03 0.15 0.02 0.09 -0.18 -0.00 -0.11 38 1 0.24 0.00 0.00 -0.18 0.00 0.00 0.18 -0.00 -0.00 39 1 0.09 0.00 -0.00 -0.16 0.00 0.00 0.16 -0.00 0.00 40 8 -0.18 -0.00 -0.00 -0.16 -0.00 -0.00 0.15 0.00 0.00 41 1 -0.21 -0.00 -0.00 0.27 0.00 -0.00 -0.26 0.00 0.00 42 1 -0.08 -0.05 0.04 0.25 0.11 0.07 -0.24 -0.10 -0.07 43 1 -0.08 0.05 -0.04 0.25 -0.11 -0.07 -0.24 0.10 0.07 7 8 9 B1 B2 A2 Frequencies -- 80.6426 88.1453 88.9191 Red. masses -- 5.0530 6.2577 3.4723 Frc consts -- 0.0194 0.0286 0.0162 IR Inten -- 0.0930 3.0576 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.00 0.00 0.04 -0.16 0.02 -0.00 -0.00 2 6 0.04 0.00 0.00 0.00 -0.05 -0.06 0.02 -0.00 -0.00 3 6 -0.09 0.00 -0.00 -0.00 -0.01 0.05 -0.07 -0.00 -0.00 4 6 -0.08 -0.00 -0.00 -0.00 0.05 0.06 -0.01 -0.00 -0.00 5 6 -0.07 -0.00 -0.00 -0.00 0.07 0.13 0.01 -0.00 0.00 6 6 -0.08 -0.00 -0.00 -0.00 0.03 0.17 -0.04 -0.00 0.00 7 6 -0.16 0.00 -0.00 -0.00 -0.03 0.16 -0.14 -0.00 0.00 8 6 -0.16 0.00 -0.00 -0.00 -0.05 0.10 -0.16 -0.00 -0.00 9 1 -0.19 0.00 -0.00 -0.00 -0.10 0.09 -0.21 -0.00 -0.00 10 1 -0.20 0.00 -0.00 -0.00 -0.05 0.19 -0.18 -0.00 0.00 11 8 0.02 -0.00 -0.00 0.00 0.03 0.18 0.04 -0.00 0.00 12 6 0.15 -0.00 -0.00 0.00 0.07 0.12 0.21 -0.00 0.00 13 6 0.29 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 0.15 -0.00 0.00 0.00 0.07 -0.12 -0.21 0.00 0.00 15 8 0.02 -0.00 0.00 0.00 0.03 -0.18 -0.04 0.00 0.00 16 6 -0.08 -0.00 0.00 -0.00 0.03 -0.17 0.04 0.00 0.00 17 6 -0.16 0.00 0.00 -0.00 -0.03 -0.16 0.14 0.00 0.00 18 6 -0.16 0.00 0.00 -0.00 -0.05 -0.10 0.16 0.00 -0.00 19 6 -0.09 0.00 0.00 -0.00 -0.01 -0.05 0.07 0.00 -0.00 20 6 -0.08 -0.00 0.00 -0.00 0.05 -0.06 0.01 0.00 -0.00 21 6 -0.07 -0.00 0.00 -0.00 0.07 -0.13 -0.01 0.00 0.00 22 1 -0.03 -0.00 0.00 -0.00 0.12 -0.14 -0.08 0.00 0.00 23 1 -0.04 -0.00 0.00 -0.00 0.09 -0.03 -0.05 0.00 -0.00 24 6 0.04 0.00 -0.00 0.00 -0.05 0.06 -0.02 0.00 -0.00 25 6 0.06 -0.00 -0.00 0.00 0.04 0.16 -0.02 0.00 -0.00 26 1 0.13 0.00 -0.00 0.00 -0.01 0.24 -0.04 0.00 -0.00 27 1 0.04 0.05 0.03 0.00 0.09 0.16 -0.01 -0.01 -0.01 28 1 0.04 -0.05 -0.03 -0.00 0.09 0.16 -0.01 0.01 0.01 29 8 0.15 0.00 -0.00 0.00 -0.15 0.08 -0.11 0.00 -0.00 30 1 -0.19 0.00 0.00 -0.00 -0.10 -0.09 0.21 0.00 -0.00 31 1 -0.20 0.00 0.00 -0.00 -0.05 -0.19 0.18 0.00 0.00 32 1 0.15 0.11 0.00 -0.00 0.12 -0.12 -0.33 0.00 0.17 33 1 0.15 -0.11 -0.00 0.00 0.12 -0.12 -0.33 -0.00 -0.17 34 1 0.37 0.00 -0.11 0.00 -0.07 -0.00 0.00 -0.16 0.00 35 1 0.37 -0.00 0.11 0.00 -0.07 0.00 0.00 0.16 0.00 36 1 0.15 -0.11 0.00 0.00 0.12 0.12 0.33 0.00 -0.17 37 1 0.15 0.11 -0.00 -0.00 0.12 0.12 0.33 -0.00 0.17 38 1 -0.03 -0.00 -0.00 -0.00 0.12 0.14 0.08 -0.00 0.00 39 1 -0.04 -0.00 -0.00 -0.00 0.09 0.03 0.05 -0.00 -0.00 40 8 0.15 0.00 0.00 0.00 -0.15 -0.08 0.11 -0.00 -0.00 41 1 0.13 0.00 0.00 0.00 -0.01 -0.24 0.04 -0.00 -0.00 42 1 0.04 0.05 -0.03 0.00 0.09 -0.16 0.01 0.01 -0.01 43 1 0.04 -0.05 0.03 -0.00 0.09 -0.16 0.01 -0.01 0.01 10 11 12 B1 A2 A1 Frequencies -- 120.4344 129.9261 137.9063 Red. masses -- 1.9428 4.1167 6.7630 Frc consts -- 0.0166 0.0409 0.0758 IR Inten -- 3.1870 0.0000 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 0.07 0.00 -0.00 -0.00 0.20 -0.07 2 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.17 -0.04 3 6 0.02 0.00 0.00 -0.12 0.00 0.00 -0.00 0.16 -0.02 4 6 0.07 0.00 0.00 -0.14 0.00 0.00 0.00 0.15 -0.02 5 6 0.04 -0.00 0.00 -0.05 0.00 -0.00 0.00 0.15 -0.01 6 6 -0.02 0.00 -0.00 0.06 0.00 -0.00 0.00 0.12 0.01 7 6 -0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 0.13 0.01 8 6 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.00 0.14 0.00 9 1 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.00 0.12 -0.00 10 1 -0.08 0.00 0.00 0.05 0.00 -0.00 -0.00 0.13 0.01 11 8 -0.08 -0.00 -0.00 0.23 0.00 -0.00 0.00 0.11 0.04 12 6 0.13 -0.00 -0.00 -0.10 0.00 0.00 0.00 0.04 0.09 13 6 -0.10 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.10 14 6 0.13 -0.00 0.00 0.10 -0.00 0.00 -0.00 -0.04 0.09 15 8 -0.08 0.00 0.00 -0.23 -0.00 -0.00 -0.00 -0.11 0.04 16 6 -0.02 0.00 0.00 -0.06 -0.00 -0.00 -0.00 -0.12 0.01 17 6 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.13 0.01 18 6 -0.03 0.00 -0.00 0.08 -0.00 0.00 0.00 -0.14 0.00 19 6 0.02 0.00 -0.00 0.12 -0.00 0.00 0.00 -0.16 -0.02 20 6 0.07 0.00 -0.00 0.14 -0.00 0.00 -0.00 -0.15 -0.02 21 6 0.04 -0.00 -0.00 0.05 -0.00 -0.00 -0.00 -0.15 -0.01 22 1 0.07 -0.00 -0.00 0.04 -0.00 -0.00 -0.00 -0.17 -0.00 23 1 0.12 0.00 -0.00 0.21 -0.00 0.00 -0.00 -0.15 -0.02 24 6 0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.17 -0.04 25 6 -0.02 0.00 0.00 -0.07 -0.00 -0.00 0.00 -0.20 -0.07 26 1 -0.08 0.00 0.00 -0.21 -0.00 -0.00 -0.00 -0.18 -0.10 27 1 -0.00 -0.04 -0.03 -0.02 -0.10 -0.05 0.00 -0.22 -0.07 28 1 -0.00 0.04 0.03 -0.02 0.10 0.05 -0.00 -0.22 -0.07 29 8 -0.01 -0.00 0.00 -0.08 -0.00 0.00 0.00 -0.16 -0.04 30 1 -0.06 0.00 -0.00 0.07 -0.00 0.00 0.00 -0.12 -0.00 31 1 -0.08 0.00 0.00 -0.05 -0.00 -0.00 0.00 -0.13 0.01 32 1 0.30 0.00 -0.22 0.26 0.09 -0.22 0.00 -0.02 0.09 33 1 0.30 -0.00 0.22 0.26 -0.09 0.22 -0.00 -0.02 0.09 34 1 -0.29 0.00 0.25 -0.00 0.08 0.00 -0.00 -0.00 0.10 35 1 -0.29 0.00 -0.25 -0.00 -0.08 -0.00 0.00 0.00 0.10 36 1 0.30 -0.00 -0.22 -0.26 0.09 0.22 0.00 0.02 0.09 37 1 0.30 0.00 0.22 -0.26 -0.09 -0.22 -0.00 0.02 0.09 38 1 0.07 -0.00 0.00 -0.04 0.00 -0.00 0.00 0.17 -0.00 39 1 0.12 0.00 0.00 -0.21 0.00 0.00 0.00 0.15 -0.02 40 8 -0.01 -0.00 0.00 0.08 0.00 0.00 -0.00 0.16 -0.04 41 1 -0.08 0.00 -0.00 0.21 0.00 -0.00 0.00 0.18 -0.10 42 1 -0.00 -0.04 0.03 0.02 0.10 -0.05 -0.00 0.22 -0.07 43 1 -0.00 0.04 -0.03 0.02 -0.10 0.05 0.00 0.22 -0.07 13 14 15 B1 A2 B1 Frequencies -- 143.1939 146.8708 146.8967 Red. masses -- 3.7501 1.0418 1.0556 Frc consts -- 0.0453 0.0132 0.0134 IR Inten -- 3.7212 0.0000 0.0076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.01 0.00 0.00 3 6 0.11 -0.00 0.00 0.01 -0.00 0.00 0.02 0.00 0.00 4 6 0.09 -0.00 0.00 0.02 -0.00 0.00 0.02 0.00 0.00 5 6 -0.00 0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 6 6 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 6 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 8 6 0.10 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 1 0.11 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.03 -0.00 0.00 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 11 8 -0.19 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 12 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 0.26 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 14 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 8 -0.19 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 16 6 -0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 18 6 0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.11 0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 -0.00 20 6 0.09 0.00 -0.00 -0.02 0.00 0.00 0.02 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 22 1 -0.04 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 23 1 0.12 0.00 0.00 -0.02 0.00 0.00 0.03 -0.00 -0.00 24 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 25 6 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.19 0.00 0.00 -0.37 0.00 0.00 0.37 -0.00 0.00 27 1 0.00 -0.10 -0.06 0.23 -0.20 -0.30 -0.23 0.19 0.30 28 1 0.00 0.10 0.06 0.23 0.20 0.30 -0.23 -0.19 -0.30 29 8 -0.07 -0.00 0.00 0.02 0.00 0.00 -0.03 -0.00 -0.00 30 1 0.11 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 31 1 -0.03 -0.00 -0.00 0.01 0.00 -0.00 -0.02 0.00 0.00 32 1 -0.04 0.17 0.03 -0.01 -0.00 0.01 0.01 0.01 -0.01 33 1 -0.04 -0.17 -0.03 -0.01 0.00 -0.01 0.01 -0.01 0.01 34 1 0.43 -0.00 -0.23 -0.00 -0.00 0.00 0.01 0.00 -0.00 35 1 0.43 0.00 0.23 -0.00 0.00 -0.00 0.01 -0.00 0.00 36 1 -0.04 -0.17 0.03 0.01 -0.00 -0.01 0.01 -0.01 -0.01 37 1 -0.04 0.17 -0.03 0.01 0.00 0.01 0.01 0.01 0.01 38 1 -0.04 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 39 1 0.12 0.00 0.00 0.02 -0.00 0.00 0.03 0.00 0.00 40 8 -0.07 -0.00 -0.00 -0.02 -0.00 0.00 -0.03 -0.00 -0.00 41 1 -0.19 -0.00 -0.00 0.37 -0.00 0.00 0.37 0.00 -0.00 42 1 0.00 -0.10 0.06 -0.23 0.20 -0.30 -0.23 0.19 -0.30 43 1 0.00 0.10 -0.06 -0.23 -0.20 0.30 -0.23 -0.19 0.30 16 17 18 A1 B2 A2 Frequencies -- 171.8889 212.4890 286.4247 Red. masses -- 4.8003 4.3641 5.9438 Frc consts -- 0.0836 0.1161 0.2873 IR Inten -- 0.5449 8.2462 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.15 0.00 0.15 -0.13 -0.04 -0.00 0.00 2 6 0.00 0.01 -0.00 -0.00 0.02 0.03 0.11 0.00 -0.00 3 6 0.00 -0.03 -0.12 -0.00 0.04 0.12 0.25 0.00 -0.00 4 6 -0.00 -0.01 -0.11 0.00 -0.03 0.11 0.06 0.00 -0.00 5 6 -0.00 0.01 -0.08 0.00 -0.07 0.01 -0.20 0.00 0.00 6 6 -0.00 -0.01 -0.05 0.00 -0.02 -0.05 -0.13 0.00 0.00 7 6 0.00 -0.05 -0.06 0.00 0.06 -0.03 -0.18 -0.00 0.00 8 6 0.00 -0.05 -0.10 0.00 0.09 0.07 0.06 -0.00 0.00 9 1 0.00 -0.08 -0.11 0.00 0.16 0.09 0.07 -0.00 -0.00 10 1 0.00 -0.07 -0.04 0.00 0.11 -0.08 -0.27 -0.00 0.00 11 8 -0.00 0.03 0.04 -0.00 -0.04 -0.12 0.18 0.00 0.00 12 6 -0.00 -0.04 0.14 -0.00 -0.06 -0.10 0.02 0.00 -0.00 13 6 0.00 0.00 0.19 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.04 0.14 -0.00 -0.06 0.10 -0.02 -0.00 -0.00 15 8 0.00 -0.03 0.04 -0.00 -0.04 0.12 -0.18 0.00 0.00 16 6 0.00 0.01 -0.05 0.00 -0.02 0.05 0.13 -0.00 0.00 17 6 -0.00 0.05 -0.06 0.00 0.06 0.03 0.18 0.00 0.00 18 6 -0.00 0.05 -0.10 0.00 0.09 -0.07 -0.06 0.00 0.00 19 6 -0.00 0.03 -0.12 -0.00 0.04 -0.12 -0.25 -0.00 -0.00 20 6 0.00 0.01 -0.11 0.00 -0.03 -0.11 -0.06 -0.00 -0.00 21 6 0.00 -0.01 -0.08 0.00 -0.07 -0.01 0.20 -0.00 0.00 22 1 0.00 -0.03 -0.08 0.00 -0.14 0.00 0.31 -0.00 0.00 23 1 0.00 -0.00 -0.13 0.00 -0.07 -0.16 -0.08 -0.00 -0.00 24 6 -0.00 -0.01 -0.00 -0.00 0.02 -0.03 -0.11 -0.00 -0.00 25 6 0.00 0.12 0.15 0.00 0.15 0.13 0.04 0.00 0.00 26 1 -0.00 0.05 0.28 -0.00 0.07 0.26 0.17 0.00 0.00 27 1 0.00 0.20 0.15 0.00 0.24 0.12 0.07 0.13 -0.04 28 1 -0.00 0.20 0.15 -0.00 0.24 0.12 0.07 -0.13 0.04 29 8 0.00 -0.16 0.03 0.00 -0.13 -0.01 0.08 -0.00 -0.00 30 1 -0.00 0.08 -0.11 0.00 0.16 -0.09 -0.07 0.00 -0.00 31 1 -0.00 0.07 -0.04 0.00 0.11 0.08 0.27 0.00 0.00 32 1 0.00 0.09 0.13 0.00 -0.09 0.10 0.05 0.06 -0.09 33 1 -0.00 0.09 0.13 -0.00 -0.09 0.10 0.05 -0.06 0.09 34 1 0.00 0.00 0.19 0.00 0.06 -0.00 0.00 -0.02 -0.00 35 1 -0.00 -0.00 0.19 0.00 0.06 0.00 0.00 0.02 -0.00 36 1 0.00 -0.09 0.13 -0.00 -0.09 -0.10 -0.05 0.06 0.09 37 1 -0.00 -0.09 0.13 0.00 -0.09 -0.10 -0.05 -0.06 -0.09 38 1 -0.00 0.03 -0.08 0.00 -0.14 -0.00 -0.31 0.00 0.00 39 1 -0.00 0.00 -0.13 0.00 -0.07 0.16 0.08 0.00 -0.00 40 8 -0.00 0.16 0.03 0.00 -0.13 0.01 -0.08 0.00 -0.00 41 1 0.00 -0.05 0.28 -0.00 0.07 -0.26 -0.17 -0.00 0.00 42 1 -0.00 -0.20 0.15 0.00 0.24 -0.12 -0.07 -0.13 -0.04 43 1 0.00 -0.20 0.15 -0.00 0.24 -0.12 -0.07 0.13 0.04 19 20 21 B1 A1 B2 Frequencies -- 289.4375 290.4267 305.1472 Red. masses -- 5.9581 4.2136 5.4185 Frc consts -- 0.2941 0.2094 0.2973 IR Inten -- 1.0539 0.1306 0.3588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.00 -0.00 0.10 -0.05 -0.00 -0.18 0.06 2 6 0.11 0.00 0.00 0.00 0.00 0.06 0.00 -0.12 0.02 3 6 0.25 0.00 0.00 0.00 0.01 0.07 0.00 -0.05 0.04 4 6 0.06 -0.00 0.00 0.00 -0.07 0.05 0.00 0.01 0.04 5 6 -0.20 -0.00 -0.00 -0.00 -0.10 -0.07 -0.00 0.03 0.02 6 6 -0.12 -0.00 -0.00 -0.00 -0.04 -0.13 -0.00 0.09 -0.04 7 6 -0.18 0.00 -0.00 -0.00 0.02 -0.12 -0.00 0.04 -0.04 8 6 0.05 0.00 0.00 0.00 0.06 -0.00 0.00 0.02 -0.01 9 1 0.06 0.00 0.00 0.00 0.16 0.02 0.00 0.09 0.00 10 1 -0.27 0.00 -0.00 -0.00 0.06 -0.17 -0.00 0.02 -0.02 11 8 0.18 -0.00 -0.00 0.00 0.00 -0.07 0.00 0.11 -0.07 12 6 0.03 -0.00 0.00 0.00 -0.09 0.10 -0.00 0.16 -0.09 13 6 -0.05 -0.00 0.00 0.00 0.00 0.23 -0.00 0.22 -0.00 14 6 0.03 -0.00 0.00 -0.00 0.09 0.10 -0.00 0.16 0.09 15 8 0.18 -0.00 -0.00 -0.00 -0.00 -0.07 0.00 0.11 0.07 16 6 -0.12 -0.00 -0.00 0.00 0.04 -0.13 -0.00 0.09 0.04 17 6 -0.18 -0.00 -0.00 0.00 -0.02 -0.12 -0.00 0.04 0.04 18 6 0.05 -0.00 -0.00 -0.00 -0.06 -0.00 0.00 0.02 0.01 19 6 0.25 0.00 0.00 -0.00 -0.01 0.07 0.00 -0.05 -0.04 20 6 0.06 0.00 0.00 -0.00 0.07 0.05 0.00 0.01 -0.04 21 6 -0.20 0.00 -0.00 0.00 0.10 -0.07 -0.00 0.03 -0.02 22 1 -0.31 0.00 -0.00 0.00 0.21 -0.10 -0.00 -0.04 -0.00 23 1 0.08 0.00 0.00 -0.00 0.12 0.11 -0.00 0.03 -0.02 24 6 0.11 0.00 0.00 -0.00 -0.00 0.06 0.00 -0.12 -0.02 25 6 -0.04 0.00 0.00 0.00 -0.10 -0.05 -0.00 -0.18 -0.06 26 1 -0.17 0.00 0.00 0.00 -0.03 -0.15 -0.00 -0.13 -0.15 27 1 -0.07 -0.13 0.05 0.00 -0.17 -0.04 0.00 -0.24 -0.06 28 1 -0.07 0.13 -0.05 -0.00 -0.17 -0.04 -0.00 -0.24 -0.06 29 8 -0.08 0.00 0.00 0.00 0.09 0.04 -0.00 -0.19 -0.01 30 1 0.06 -0.00 -0.00 -0.00 -0.16 0.02 0.00 0.09 -0.00 31 1 -0.27 -0.00 -0.00 0.00 -0.06 -0.17 -0.00 0.02 0.02 32 1 -0.01 -0.08 0.05 0.00 0.19 0.09 0.00 0.15 0.09 33 1 -0.01 0.08 -0.05 -0.00 0.19 0.09 -0.00 0.15 0.09 34 1 -0.10 -0.00 0.07 0.01 0.00 0.22 -0.00 0.30 -0.00 35 1 -0.10 -0.00 -0.07 -0.01 0.00 0.22 -0.00 0.30 -0.00 36 1 -0.01 0.08 0.05 0.00 -0.19 0.09 -0.00 0.15 -0.09 37 1 -0.01 -0.08 -0.05 -0.00 -0.19 0.09 0.00 0.15 -0.09 38 1 -0.31 -0.00 -0.00 -0.00 -0.21 -0.10 -0.00 -0.04 0.00 39 1 0.08 -0.00 0.00 0.00 -0.12 0.11 0.00 0.03 0.02 40 8 -0.08 0.00 0.00 -0.00 -0.09 0.04 -0.00 -0.19 0.01 41 1 -0.17 0.00 -0.00 -0.00 0.03 -0.15 -0.00 -0.13 0.15 42 1 -0.07 -0.13 -0.05 -0.00 0.17 -0.04 0.00 -0.24 0.06 43 1 -0.07 0.13 0.05 0.00 0.17 -0.04 -0.00 -0.24 0.06 22 23 24 A1 B2 B1 Frequencies -- 375.0146 413.6849 426.8428 Red. masses -- 4.9592 5.0497 2.9903 Frc consts -- 0.4109 0.5092 0.3210 IR Inten -- 1.5245 1.8801 0.0027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.18 0.07 -0.00 0.10 -0.00 0.00 0.00 0.00 2 6 -0.00 -0.07 -0.02 -0.00 -0.03 0.12 -0.01 0.00 0.00 3 6 -0.00 0.04 0.04 0.00 -0.05 0.00 0.01 -0.00 -0.00 4 6 0.00 0.09 0.05 0.00 -0.05 -0.03 -0.14 0.00 -0.00 5 6 -0.00 0.09 0.00 -0.00 -0.04 -0.11 0.14 0.00 -0.00 6 6 -0.00 0.12 -0.05 0.00 -0.00 -0.12 -0.01 -0.00 0.00 7 6 0.00 0.12 -0.05 0.00 -0.04 -0.15 -0.16 -0.00 -0.00 8 6 -0.00 0.11 -0.00 -0.00 -0.00 -0.08 0.16 -0.00 -0.00 9 1 -0.00 0.19 0.02 -0.00 0.07 -0.06 0.34 -0.00 -0.00 10 1 0.00 0.11 -0.05 0.00 -0.02 -0.17 -0.31 -0.00 0.00 11 8 0.00 0.12 -0.05 -0.00 0.09 0.12 0.00 -0.00 0.00 12 6 0.00 0.05 0.02 0.00 0.08 0.18 0.01 -0.00 0.00 13 6 -0.00 0.00 0.03 0.00 -0.02 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.05 0.02 0.00 0.08 -0.18 0.01 -0.00 -0.00 15 8 -0.00 -0.12 -0.05 -0.00 0.09 -0.12 0.00 -0.00 -0.00 16 6 0.00 -0.12 -0.05 0.00 -0.00 0.12 -0.01 -0.00 -0.00 17 6 -0.00 -0.12 -0.05 0.00 -0.04 0.15 -0.16 -0.00 0.00 18 6 0.00 -0.11 -0.00 -0.00 -0.00 0.08 0.16 -0.00 0.00 19 6 0.00 -0.04 0.04 0.00 -0.05 -0.00 0.01 -0.00 0.00 20 6 -0.00 -0.09 0.05 0.00 -0.05 0.03 -0.14 0.00 0.00 21 6 0.00 -0.09 0.00 -0.00 -0.04 0.11 0.14 0.00 0.00 22 1 0.00 -0.03 -0.01 -0.00 -0.13 0.13 0.28 0.00 0.00 23 1 -0.00 -0.09 0.05 0.00 -0.05 0.02 -0.34 0.00 0.00 24 6 0.00 0.07 -0.02 -0.00 -0.03 -0.12 -0.01 0.00 -0.00 25 6 0.00 0.18 0.07 -0.00 0.10 0.00 0.00 0.00 -0.00 26 1 -0.00 0.08 0.25 0.00 -0.01 0.19 0.01 0.00 0.00 27 1 -0.00 0.31 0.07 -0.00 0.23 -0.00 0.01 0.02 -0.01 28 1 0.00 0.31 0.07 0.00 0.23 -0.00 0.01 -0.02 0.01 29 8 -0.00 0.17 -0.04 0.00 -0.09 -0.11 -0.01 -0.00 -0.00 30 1 0.00 -0.19 0.02 -0.00 0.07 0.06 0.34 -0.00 0.00 31 1 -0.00 -0.11 -0.05 0.00 -0.02 0.17 -0.31 -0.00 -0.00 32 1 0.00 -0.02 0.02 -0.01 0.10 -0.17 0.01 0.01 -0.00 33 1 -0.00 -0.02 0.02 0.01 0.10 -0.17 0.01 -0.01 0.00 34 1 -0.00 -0.00 0.03 0.00 -0.17 0.00 -0.02 0.00 0.02 35 1 0.00 0.00 0.03 0.00 -0.17 -0.00 -0.02 -0.00 -0.02 36 1 0.00 0.02 0.02 0.01 0.10 0.17 0.01 -0.01 -0.00 37 1 -0.00 0.02 0.02 -0.01 0.10 0.17 0.01 0.01 0.00 38 1 -0.00 0.03 -0.01 -0.00 -0.13 -0.13 0.28 0.00 -0.00 39 1 0.00 0.09 0.05 0.00 -0.05 -0.02 -0.34 0.00 -0.00 40 8 0.00 -0.17 -0.04 0.00 -0.09 0.11 -0.01 -0.00 0.00 41 1 0.00 -0.08 0.25 0.00 -0.01 -0.19 0.01 0.00 -0.00 42 1 0.00 -0.31 0.07 -0.00 0.23 0.00 0.01 0.02 0.01 43 1 -0.00 -0.31 0.07 0.00 0.23 0.00 0.01 -0.02 -0.01 25 26 27 A2 B2 A1 Frequencies -- 426.8669 440.4542 463.2312 Red. masses -- 2.9913 3.4230 4.6770 Frc consts -- 0.3211 0.3913 0.5913 IR Inten -- 0.0000 0.0001 3.5577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.10 -0.04 -0.00 0.10 0.02 2 6 -0.01 -0.00 -0.00 -0.00 -0.02 0.06 -0.00 -0.07 0.15 3 6 0.01 0.00 0.00 -0.00 -0.08 -0.05 -0.00 -0.07 -0.06 4 6 -0.14 0.00 0.00 -0.00 -0.05 -0.05 0.00 0.03 -0.09 5 6 0.15 0.00 -0.00 0.00 -0.02 0.04 0.00 0.07 -0.04 6 6 -0.01 0.00 -0.00 -0.00 -0.02 0.05 -0.00 0.07 -0.02 7 6 -0.16 0.00 -0.00 -0.00 -0.09 0.05 -0.00 -0.03 -0.06 8 6 0.16 0.00 0.00 0.00 -0.12 -0.04 0.00 -0.05 -0.12 9 1 0.34 0.00 0.00 0.00 -0.18 -0.05 0.00 -0.05 -0.11 10 1 -0.31 0.00 -0.00 -0.00 -0.13 0.10 0.00 -0.08 -0.01 11 8 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.09 0.07 12 6 0.01 -0.00 0.00 -0.00 0.09 -0.12 0.00 0.11 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.17 -0.00 0.00 0.00 -0.09 14 6 -0.01 -0.00 -0.00 -0.00 0.09 0.12 -0.00 -0.11 0.01 15 8 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.09 0.07 16 6 0.01 -0.00 -0.00 -0.00 -0.02 -0.05 0.00 -0.07 -0.02 17 6 0.16 0.00 -0.00 0.00 -0.09 -0.05 0.00 0.03 -0.06 18 6 -0.16 0.00 -0.00 -0.00 -0.12 0.04 -0.00 0.05 -0.12 19 6 -0.01 0.00 0.00 0.00 -0.08 0.05 0.00 0.07 -0.06 20 6 0.14 0.00 0.00 0.00 -0.05 0.05 -0.00 -0.03 -0.09 21 6 -0.15 0.00 0.00 -0.00 -0.02 -0.04 -0.00 -0.07 -0.04 22 1 -0.28 0.00 0.00 -0.00 0.03 -0.05 -0.00 -0.08 -0.04 23 1 0.34 0.00 0.00 0.00 0.00 0.10 -0.00 -0.10 -0.17 24 6 0.01 0.00 -0.00 0.00 -0.02 -0.06 0.00 0.07 0.15 25 6 -0.00 0.00 -0.00 -0.00 0.10 0.04 0.00 -0.10 0.02 26 1 -0.01 0.00 0.00 -0.00 -0.02 0.24 -0.00 0.05 -0.23 27 1 -0.01 -0.02 0.01 -0.00 0.24 0.03 0.01 -0.28 0.03 28 1 -0.01 0.02 -0.01 0.00 0.24 0.03 -0.01 -0.28 0.03 29 8 0.01 -0.00 -0.00 -0.00 0.06 -0.08 -0.00 0.11 0.15 30 1 -0.34 0.00 0.00 -0.00 -0.18 0.05 -0.00 0.05 -0.11 31 1 0.31 0.00 0.00 0.00 -0.13 -0.10 -0.00 0.08 -0.01 32 1 -0.01 -0.01 0.00 0.01 0.10 0.11 0.00 -0.18 0.02 33 1 -0.01 0.01 -0.00 -0.01 0.10 0.11 -0.00 -0.18 0.02 34 1 -0.00 -0.01 0.00 -0.00 0.31 0.00 -0.01 0.00 -0.08 35 1 -0.00 0.01 -0.00 -0.00 0.31 -0.00 0.01 0.00 -0.08 36 1 0.01 -0.01 -0.00 -0.01 0.10 -0.11 0.00 0.18 0.02 37 1 0.01 0.01 0.00 0.01 0.10 -0.11 -0.00 0.18 0.02 38 1 0.28 -0.00 -0.00 0.00 0.03 0.05 0.00 0.08 -0.04 39 1 -0.34 -0.00 0.00 -0.00 0.00 -0.10 0.00 0.10 -0.17 40 8 -0.01 -0.00 -0.00 -0.00 0.06 0.08 0.00 -0.11 0.15 41 1 0.01 -0.00 0.00 -0.00 -0.02 -0.24 0.00 -0.05 -0.23 42 1 0.01 0.02 0.01 -0.00 0.24 -0.03 -0.01 0.28 0.03 43 1 0.01 -0.02 -0.01 0.00 0.24 -0.03 0.01 0.28 0.03 28 29 30 A2 B1 B2 Frequencies -- 505.4546 506.3533 521.4398 Red. masses -- 2.8484 2.8565 4.7049 Frc consts -- 0.4288 0.4315 0.7537 IR Inten -- 0.0000 10.3263 0.0127 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 -0.05 -0.07 2 6 0.11 -0.00 0.00 0.11 -0.00 -0.00 -0.00 0.03 -0.10 3 6 0.11 -0.00 -0.00 0.11 -0.00 0.00 -0.00 0.00 0.09 4 6 -0.10 0.00 -0.00 -0.10 -0.00 0.00 -0.00 -0.11 0.11 5 6 0.02 0.00 0.00 0.02 -0.00 0.00 0.00 -0.15 -0.03 6 6 0.18 0.00 0.00 0.18 -0.00 -0.00 -0.00 -0.08 -0.06 7 6 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.06 -0.05 8 6 -0.10 -0.00 -0.00 -0.10 -0.00 0.00 0.00 0.01 0.10 9 1 -0.34 -0.00 -0.00 -0.34 0.00 0.00 0.00 0.08 0.11 10 1 -0.23 -0.00 0.00 -0.23 -0.00 -0.00 0.00 0.03 -0.14 11 8 -0.06 0.00 -0.00 -0.06 0.00 -0.00 0.00 0.01 0.07 12 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 0.13 0.02 13 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.14 -0.00 14 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.13 -0.02 15 8 0.06 -0.00 -0.00 -0.06 0.00 -0.00 0.00 0.01 -0.07 16 6 -0.18 -0.00 -0.00 0.18 -0.00 0.00 -0.00 -0.08 0.06 17 6 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.06 0.05 18 6 0.10 -0.00 -0.00 -0.10 -0.00 -0.00 0.00 0.01 -0.10 19 6 -0.11 0.00 -0.00 0.11 -0.00 -0.00 -0.00 0.00 -0.09 20 6 0.10 0.00 -0.00 -0.10 -0.00 -0.00 0.00 -0.11 -0.11 21 6 -0.02 -0.00 0.00 0.02 -0.00 -0.00 0.00 -0.15 0.03 22 1 0.22 0.00 0.00 -0.22 -0.00 -0.00 0.00 -0.28 0.06 23 1 0.37 -0.00 -0.00 -0.37 -0.00 -0.00 0.00 -0.20 -0.22 24 6 -0.11 0.00 0.00 0.11 0.00 0.00 -0.00 0.03 0.10 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 0.07 26 1 0.11 0.00 -0.00 -0.11 -0.00 0.00 0.00 0.01 -0.03 27 1 0.05 0.13 -0.08 -0.05 -0.13 0.08 0.00 -0.13 0.07 28 1 0.05 -0.13 0.08 -0.05 0.13 -0.08 -0.00 -0.13 0.07 29 8 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 0.15 0.09 30 1 0.34 -0.00 -0.00 -0.34 0.00 -0.00 0.00 0.08 -0.11 31 1 0.23 0.00 0.00 -0.23 -0.00 0.00 0.00 0.03 0.14 32 1 -0.02 -0.02 0.03 0.01 0.02 -0.02 0.00 0.17 -0.02 33 1 -0.02 0.02 -0.03 0.01 -0.02 0.02 -0.00 0.17 -0.02 34 1 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.17 -0.00 35 1 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 0.17 -0.00 36 1 0.02 -0.02 -0.03 0.01 -0.02 -0.02 -0.00 0.17 0.02 37 1 0.02 0.02 0.03 0.01 0.02 0.02 0.00 0.17 0.02 38 1 -0.22 0.00 0.00 -0.22 -0.00 0.00 0.00 -0.28 -0.06 39 1 -0.37 0.00 -0.00 -0.37 -0.00 0.00 0.00 -0.20 0.22 40 8 -0.04 -0.00 0.00 -0.04 0.00 -0.00 0.00 0.15 -0.09 41 1 -0.11 -0.00 -0.00 -0.11 -0.00 -0.00 0.00 0.01 0.03 42 1 -0.05 -0.13 -0.08 -0.05 -0.13 -0.08 0.00 -0.13 -0.07 43 1 -0.05 0.13 0.08 -0.05 0.13 0.08 -0.00 -0.13 -0.07 31 32 33 A1 A1 B2 Frequencies -- 539.5498 585.5597 597.9962 Red. masses -- 4.1270 5.0418 4.3174 Frc consts -- 0.7079 1.0185 0.9096 IR Inten -- 0.9735 1.1515 107.3889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.00 0.13 0.17 0.00 -0.13 -0.15 2 6 0.00 0.04 -0.04 -0.00 0.13 -0.01 0.00 -0.13 0.03 3 6 0.00 0.03 0.06 0.00 0.10 -0.06 -0.00 -0.08 0.04 4 6 -0.00 -0.05 0.05 -0.00 0.01 -0.12 -0.00 0.03 0.08 5 6 0.00 -0.08 -0.10 0.00 0.00 -0.08 0.00 0.04 0.08 6 6 0.00 -0.06 -0.08 0.00 -0.08 0.04 -0.00 0.09 -0.02 7 6 -0.00 -0.04 -0.10 -0.00 0.01 0.05 0.00 0.02 -0.03 8 6 -0.00 0.04 0.06 0.00 0.02 0.00 -0.00 0.00 -0.03 9 1 -0.00 0.12 0.08 -0.00 -0.08 -0.02 0.00 0.09 -0.01 10 1 0.00 0.07 -0.20 -0.00 0.05 0.00 0.00 -0.03 0.03 11 8 0.00 0.03 0.19 -0.00 -0.10 0.05 0.00 0.07 -0.07 12 6 0.00 0.14 0.06 0.00 -0.05 -0.01 0.00 -0.05 0.05 13 6 -0.00 -0.00 -0.15 0.00 -0.00 -0.01 0.00 -0.10 0.00 14 6 -0.00 -0.14 0.06 -0.00 0.05 -0.01 0.00 -0.05 -0.05 15 8 -0.00 -0.03 0.19 0.00 0.10 0.05 0.00 0.07 0.07 16 6 -0.00 0.06 -0.08 -0.00 0.08 0.04 -0.00 0.09 0.02 17 6 0.00 0.04 -0.10 0.00 -0.01 0.05 0.00 0.02 0.03 18 6 0.00 -0.04 0.06 -0.00 -0.02 0.00 -0.00 0.00 0.03 19 6 -0.00 -0.03 0.06 -0.00 -0.10 -0.06 -0.00 -0.08 -0.04 20 6 0.00 0.05 0.05 0.00 -0.01 -0.12 -0.00 0.03 -0.08 21 6 0.00 0.08 -0.10 -0.00 -0.00 -0.08 0.00 0.04 -0.08 22 1 0.00 0.19 -0.13 0.00 -0.13 -0.05 0.00 -0.04 -0.06 23 1 0.00 0.14 0.15 0.00 0.03 -0.08 0.00 0.09 -0.02 24 6 -0.00 -0.04 -0.04 0.00 -0.13 -0.01 0.00 -0.13 -0.03 25 6 0.00 0.01 -0.01 0.00 -0.13 0.17 0.00 -0.13 0.15 26 1 0.00 -0.04 0.09 -0.00 -0.27 0.41 -0.00 -0.27 0.40 27 1 -0.00 0.09 -0.01 -0.01 0.03 0.17 -0.01 0.04 0.15 28 1 0.00 0.09 -0.01 0.01 0.03 0.17 0.01 0.04 0.15 29 8 0.00 -0.03 -0.05 -0.00 0.19 -0.06 -0.00 0.15 -0.08 30 1 0.00 -0.12 0.08 0.00 0.08 -0.02 0.00 0.09 0.01 31 1 -0.00 -0.07 -0.20 0.00 -0.05 0.00 0.00 -0.03 -0.03 32 1 0.00 -0.28 0.06 -0.00 0.04 -0.01 -0.00 -0.10 -0.04 33 1 -0.00 -0.28 0.06 0.00 0.04 -0.01 0.00 -0.10 -0.04 34 1 -0.01 -0.00 -0.12 0.00 0.00 -0.02 0.00 -0.20 -0.00 35 1 0.01 -0.00 -0.12 -0.00 -0.00 -0.02 0.00 -0.20 0.00 36 1 0.00 0.28 0.06 -0.00 -0.04 -0.01 0.00 -0.10 0.04 37 1 -0.00 0.28 0.06 0.00 -0.04 -0.01 -0.00 -0.10 0.04 38 1 -0.00 -0.19 -0.13 -0.00 0.13 -0.05 0.00 -0.04 0.06 39 1 -0.00 -0.14 0.15 -0.00 -0.03 -0.08 0.00 0.09 0.02 40 8 -0.00 0.03 -0.05 0.00 -0.19 -0.06 -0.00 0.15 0.08 41 1 -0.00 0.04 0.09 0.00 0.27 0.41 -0.00 -0.27 -0.40 42 1 0.00 -0.09 -0.01 0.01 -0.03 0.17 -0.01 0.04 -0.15 43 1 -0.00 -0.09 -0.01 -0.01 -0.03 0.17 0.01 0.04 -0.15 34 35 36 A2 B1 B2 Frequencies -- 599.1888 599.4016 647.7326 Red. masses -- 2.2147 2.2122 7.0791 Frc consts -- 0.4685 0.4683 1.7499 IR Inten -- 0.0000 30.2153 6.5062 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.02 2 6 0.18 -0.00 0.00 0.18 0.00 -0.00 0.00 -0.02 0.01 3 6 -0.09 0.00 -0.00 -0.09 0.00 -0.00 0.00 0.02 0.07 4 6 -0.04 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 0.25 0.08 5 6 0.03 0.00 -0.00 0.03 -0.00 -0.00 0.00 0.17 -0.19 6 6 -0.07 0.00 0.00 -0.07 -0.00 0.00 -0.00 -0.02 -0.08 7 6 0.03 -0.00 0.00 0.03 -0.00 0.00 0.00 -0.23 -0.06 8 6 -0.03 -0.00 -0.00 -0.03 0.00 0.00 -0.00 -0.15 0.21 9 1 0.15 -0.00 -0.00 0.15 -0.00 -0.00 -0.00 -0.09 0.22 10 1 0.26 -0.00 0.00 0.26 0.00 -0.00 0.00 -0.16 -0.14 11 8 0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.05 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 -0.03 0.05 15 8 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.02 16 6 0.07 0.00 0.00 -0.07 -0.00 -0.00 -0.00 -0.02 0.08 17 6 -0.03 0.00 0.00 0.03 -0.00 -0.00 0.00 -0.23 0.06 18 6 0.03 0.00 0.00 -0.03 0.00 -0.00 -0.00 -0.15 -0.21 19 6 0.09 -0.00 -0.00 -0.09 0.00 0.00 0.00 0.02 -0.07 20 6 0.04 -0.00 -0.00 -0.04 -0.00 0.00 -0.00 0.25 -0.08 21 6 -0.03 -0.00 -0.00 0.03 -0.00 0.00 0.00 0.17 0.19 22 1 -0.26 -0.00 -0.00 0.26 0.00 0.00 0.00 0.09 0.21 23 1 -0.12 0.00 -0.00 0.12 -0.00 0.00 -0.00 0.20 -0.13 24 6 -0.18 -0.00 -0.00 0.18 0.00 0.00 0.00 -0.02 -0.01 25 6 -0.02 -0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.02 26 1 0.20 -0.00 0.00 -0.20 0.00 -0.00 -0.00 -0.02 0.02 27 1 0.11 0.27 -0.19 -0.11 -0.27 0.19 -0.00 0.04 -0.02 28 1 0.11 -0.27 0.19 -0.11 0.27 -0.19 0.00 0.04 -0.02 29 8 0.06 0.00 -0.00 -0.06 -0.00 0.00 -0.00 0.01 -0.02 30 1 -0.15 0.00 0.00 0.15 -0.00 0.00 -0.00 -0.09 -0.22 31 1 -0.26 -0.00 0.00 0.26 0.00 0.00 0.00 -0.16 0.14 32 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.04 0.04 33 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.04 0.04 34 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 0.04 0.00 35 1 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 0.04 -0.00 36 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.04 -0.04 37 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.04 38 1 0.26 0.00 0.00 0.26 0.00 -0.00 0.00 0.09 -0.21 39 1 0.12 0.00 -0.00 0.12 -0.00 -0.00 -0.00 0.20 0.13 40 8 -0.06 -0.00 0.00 -0.06 -0.00 -0.00 -0.00 0.01 0.02 41 1 -0.20 -0.00 -0.00 -0.20 0.00 0.00 -0.00 -0.02 -0.02 42 1 -0.11 -0.27 -0.19 -0.11 -0.27 -0.19 -0.00 0.04 0.02 43 1 -0.11 0.27 0.19 -0.11 0.27 0.19 0.00 0.04 0.02 37 38 39 A1 A1 B2 Frequencies -- 649.4682 705.8972 714.0747 Red. masses -- 7.0006 5.2132 4.9257 Frc consts -- 1.7398 1.5305 1.4798 IR Inten -- 0.3388 2.1333 5.1249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.03 0.00 0.14 0.11 -0.00 -0.13 -0.10 2 6 -0.00 -0.01 0.00 0.00 0.08 -0.08 0.00 -0.06 0.07 3 6 0.00 0.02 0.07 -0.00 -0.08 0.01 0.00 0.08 -0.01 4 6 -0.00 0.25 0.07 0.00 -0.07 0.09 -0.00 0.04 -0.10 5 6 0.00 0.17 -0.18 -0.00 -0.05 0.13 0.00 0.03 -0.14 6 6 0.00 -0.02 -0.07 0.00 0.09 -0.03 -0.00 -0.10 0.03 7 6 -0.00 -0.23 -0.05 -0.00 -0.11 -0.03 0.00 0.10 0.03 8 6 -0.00 -0.16 0.21 0.00 -0.12 -0.02 -0.00 0.12 0.03 9 1 -0.00 -0.10 0.22 0.00 -0.12 -0.02 -0.00 0.10 0.03 10 1 0.00 -0.17 -0.12 -0.00 -0.22 0.08 0.00 0.22 -0.10 11 8 0.00 -0.01 -0.05 -0.00 0.14 -0.10 0.00 -0.13 0.13 12 6 0.00 -0.05 -0.04 -0.00 0.09 0.01 -0.00 0.00 -0.08 13 6 -0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 0.06 0.00 14 6 -0.00 0.05 -0.04 0.00 -0.09 0.01 -0.00 0.00 0.08 15 8 -0.00 0.01 -0.05 0.00 -0.14 -0.10 0.00 -0.13 -0.13 16 6 -0.00 0.02 -0.07 -0.00 -0.09 -0.03 -0.00 -0.10 -0.03 17 6 0.00 0.23 -0.05 0.00 0.11 -0.03 0.00 0.10 -0.03 18 6 0.00 0.16 0.21 -0.00 0.12 -0.02 -0.00 0.12 -0.03 19 6 -0.00 -0.02 0.07 0.00 0.08 0.01 0.00 0.08 0.01 20 6 0.00 -0.25 0.07 -0.00 0.07 0.09 0.00 0.04 0.10 21 6 -0.00 -0.17 -0.18 0.00 0.05 0.13 0.00 0.03 0.14 22 1 0.00 -0.10 -0.19 0.00 0.20 0.10 0.00 0.16 0.11 23 1 0.00 -0.20 0.12 -0.00 0.03 0.05 -0.00 -0.01 0.04 24 6 0.00 0.01 0.00 0.00 -0.08 -0.08 0.00 -0.06 -0.07 25 6 -0.00 -0.01 0.03 -0.00 -0.14 0.11 -0.00 -0.13 0.10 26 1 -0.00 0.00 -0.00 0.00 -0.27 0.32 -0.00 -0.24 0.28 27 1 0.00 -0.04 0.02 -0.01 -0.02 0.11 -0.00 -0.02 0.10 28 1 -0.00 -0.04 0.02 0.01 -0.02 0.11 0.00 -0.02 0.10 29 8 0.00 -0.00 0.01 -0.00 0.01 -0.11 -0.00 0.01 -0.10 30 1 0.00 0.10 0.22 -0.00 0.12 -0.02 -0.00 0.10 -0.03 31 1 -0.00 0.17 -0.12 0.00 0.22 0.08 -0.00 0.22 0.10 32 1 -0.00 0.08 -0.04 0.00 -0.05 0.01 0.01 0.09 0.06 33 1 0.00 0.08 -0.04 -0.00 -0.05 0.01 -0.01 0.09 0.06 34 1 0.00 -0.00 0.01 -0.00 0.00 0.04 -0.00 0.22 0.00 35 1 -0.00 -0.00 0.01 0.00 -0.00 0.04 -0.00 0.22 -0.00 36 1 -0.00 -0.08 -0.04 0.00 0.05 0.01 -0.01 0.09 -0.06 37 1 0.00 -0.08 -0.04 -0.00 0.05 0.01 0.01 0.09 -0.06 38 1 -0.00 0.10 -0.19 -0.00 -0.20 0.10 0.00 0.16 -0.11 39 1 -0.00 0.20 0.12 0.00 -0.03 0.05 -0.00 -0.01 -0.04 40 8 -0.00 0.00 0.01 0.00 -0.01 -0.11 -0.00 0.01 0.10 41 1 0.00 -0.00 -0.00 -0.00 0.27 0.32 -0.00 -0.24 -0.28 42 1 -0.00 0.04 0.02 0.01 0.02 0.11 -0.00 -0.02 -0.10 43 1 0.00 0.04 0.02 -0.01 0.02 0.11 0.00 -0.02 -0.10 40 41 42 A2 B1 B1 Frequencies -- 743.4442 743.8632 789.8790 Red. masses -- 3.4029 3.3960 1.0980 Frc consts -- 1.1081 1.1071 0.4036 IR Inten -- 0.0000 0.1608 4.8175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 2 6 -0.04 0.00 -0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 3 6 0.19 -0.00 0.00 0.19 -0.00 -0.00 -0.01 -0.00 0.00 4 6 -0.11 -0.00 0.00 -0.11 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.08 -0.00 0.00 0.08 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.18 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 7 6 0.10 -0.00 0.00 0.10 0.00 -0.00 0.03 -0.00 0.00 8 6 -0.10 -0.00 0.00 -0.10 0.00 -0.00 0.01 -0.00 -0.00 9 1 -0.27 -0.00 0.00 -0.27 0.00 -0.00 -0.06 -0.00 -0.00 10 1 0.29 -0.00 0.00 0.29 -0.00 0.00 -0.13 -0.00 0.00 11 8 0.02 0.00 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.07 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 15 8 -0.02 -0.00 -0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 16 6 0.18 -0.00 0.00 -0.18 0.00 -0.00 -0.01 0.00 0.00 17 6 -0.10 0.00 0.00 0.10 0.00 -0.00 0.03 -0.00 0.00 18 6 0.10 0.00 0.00 -0.10 0.00 0.00 0.01 -0.00 0.00 19 6 -0.19 0.00 0.00 0.19 -0.00 0.00 -0.01 -0.00 -0.00 20 6 0.11 0.00 0.00 -0.11 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.08 0.00 0.00 0.08 -0.00 -0.00 -0.00 -0.00 -0.00 22 1 -0.38 0.00 0.00 0.38 0.00 -0.00 0.03 -0.00 0.00 23 1 0.20 0.00 0.00 -0.20 -0.00 -0.00 0.03 -0.00 -0.00 24 6 0.04 -0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 25 6 0.02 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 26 1 -0.07 -0.00 0.00 0.07 0.00 -0.00 -0.01 0.00 -0.00 27 1 -0.04 -0.11 0.09 0.04 0.11 -0.09 -0.00 -0.01 0.01 28 1 -0.04 0.11 -0.09 0.04 -0.11 0.09 -0.00 0.01 -0.01 29 8 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 30 1 0.27 0.00 0.00 -0.27 0.00 0.00 -0.06 0.00 0.00 31 1 -0.29 0.00 0.00 0.29 -0.00 -0.00 -0.13 -0.00 -0.00 32 1 0.01 0.01 -0.01 -0.00 -0.02 0.00 -0.16 0.15 0.23 33 1 0.01 -0.01 0.01 -0.00 0.02 -0.00 -0.16 -0.15 -0.23 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.27 -0.00 0.45 35 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.27 -0.00 -0.45 36 1 -0.01 0.01 0.01 -0.00 0.02 0.00 -0.16 -0.15 0.23 37 1 -0.01 -0.01 -0.01 -0.00 -0.02 -0.00 -0.16 0.15 -0.23 38 1 0.38 -0.00 0.00 0.38 -0.00 0.00 0.03 -0.00 -0.00 39 1 -0.20 -0.00 0.00 -0.20 -0.00 0.00 0.03 -0.00 -0.00 40 8 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.07 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 42 1 0.04 0.11 0.09 0.04 0.11 0.09 -0.00 -0.01 -0.01 43 1 0.04 -0.11 -0.09 0.04 -0.11 -0.09 -0.00 0.01 0.01 43 44 45 A2 B1 B2 Frequencies -- 821.8943 824.9017 844.7568 Red. masses -- 1.2523 1.2404 6.0868 Frc consts -- 0.4984 0.4973 2.5592 IR Inten -- 0.0000 0.0214 25.4115 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 -0.04 -0.03 2 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.03 3 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.08 -0.03 4 6 0.04 -0.00 -0.00 0.04 -0.00 -0.00 0.00 -0.12 -0.16 5 6 0.05 -0.00 -0.00 0.06 -0.00 -0.00 0.00 -0.05 -0.13 6 6 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 -0.00 7 6 -0.07 0.00 0.00 -0.06 0.00 0.00 0.00 0.03 0.19 8 6 -0.04 -0.00 0.00 -0.04 -0.00 0.00 0.00 -0.03 0.21 9 1 0.25 -0.00 0.00 0.23 -0.00 0.00 -0.00 -0.27 0.16 10 1 0.49 0.00 0.00 0.44 0.00 0.00 -0.00 0.07 0.16 11 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.12 -0.17 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.11 13 6 -0.00 0.00 0.00 0.02 0.00 0.00 -0.00 -0.02 0.00 14 6 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.11 15 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.12 0.17 16 6 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 17 6 0.07 -0.00 0.00 -0.06 0.00 -0.00 0.00 0.03 -0.19 18 6 0.04 0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.03 -0.21 19 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.08 0.03 20 6 -0.04 0.00 -0.00 0.04 -0.00 0.00 0.00 -0.12 0.16 21 6 -0.05 0.00 -0.00 0.06 -0.00 0.00 0.00 -0.05 0.13 22 1 0.33 -0.00 -0.00 -0.36 0.00 0.00 -0.00 0.06 0.11 23 1 0.26 0.00 0.00 -0.29 -0.00 0.00 -0.00 -0.23 0.05 24 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.03 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.04 0.03 26 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.07 27 1 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 -0.03 0.03 28 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 -0.03 0.03 29 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 30 1 -0.25 0.00 0.00 0.23 -0.00 -0.00 -0.00 -0.27 -0.16 31 1 -0.49 -0.00 0.00 0.44 0.00 -0.00 -0.00 0.07 -0.16 32 1 -0.02 0.03 0.04 -0.03 0.03 0.05 -0.01 -0.05 -0.08 33 1 -0.02 -0.03 -0.04 -0.03 -0.03 -0.05 0.01 -0.05 -0.08 34 1 -0.00 0.04 0.00 -0.06 -0.00 0.11 0.00 -0.23 0.00 35 1 0.00 -0.04 0.00 -0.06 -0.00 -0.11 0.00 -0.23 0.00 36 1 0.02 0.03 -0.04 -0.03 -0.03 0.05 0.01 -0.05 0.08 37 1 0.02 -0.03 0.04 -0.03 0.03 -0.05 -0.01 -0.05 0.08 38 1 -0.33 0.00 -0.00 -0.36 0.00 -0.00 -0.00 0.06 -0.11 39 1 -0.26 -0.00 0.00 -0.29 -0.00 -0.00 -0.00 -0.23 -0.05 40 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 41 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.07 42 1 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.03 -0.03 43 1 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.03 -0.03 46 47 48 A1 A2 B1 Frequencies -- 844.8125 845.5751 848.1815 Red. masses -- 6.4829 1.6849 1.6965 Frc consts -- 2.7261 0.7098 0.7191 IR Inten -- 5.2671 0.0000 102.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.04 0.02 -0.00 -0.00 -0.02 -0.00 -0.00 2 6 -0.00 0.02 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.08 -0.03 -0.06 0.00 -0.00 0.06 0.00 -0.00 4 6 -0.00 -0.14 -0.17 0.06 -0.00 -0.00 -0.05 -0.00 -0.00 5 6 -0.00 -0.07 -0.15 0.08 -0.00 -0.00 -0.07 -0.00 -0.00 6 6 0.00 -0.01 0.00 -0.11 -0.00 0.00 0.11 -0.00 -0.00 7 6 -0.00 0.03 0.19 0.07 0.00 0.00 -0.08 0.00 0.00 8 6 -0.00 -0.03 0.22 0.02 -0.00 0.00 -0.03 -0.00 0.00 9 1 0.00 -0.28 0.17 -0.17 -0.00 0.00 0.20 -0.00 0.00 10 1 0.00 0.09 0.14 -0.33 0.00 0.00 0.39 0.00 0.00 11 8 -0.00 0.15 -0.13 0.02 0.00 -0.00 -0.02 0.00 -0.00 12 6 -0.00 0.13 0.03 0.01 0.00 0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 0.07 0.00 -0.00 0.00 0.02 -0.00 -0.00 14 6 0.00 -0.13 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 15 8 0.00 -0.15 -0.13 -0.02 -0.00 -0.00 -0.02 0.00 0.00 16 6 -0.00 0.01 0.00 0.11 0.00 0.00 0.11 -0.00 0.00 17 6 0.00 -0.03 0.19 -0.07 -0.00 0.00 -0.08 0.00 -0.00 18 6 0.00 0.03 0.22 -0.02 0.00 0.00 -0.03 -0.00 -0.00 19 6 -0.00 -0.08 -0.03 0.06 -0.00 -0.00 0.06 0.00 0.00 20 6 0.00 0.14 -0.17 -0.06 0.00 -0.00 -0.05 -0.00 0.00 21 6 0.00 0.07 -0.15 -0.08 0.00 -0.00 -0.07 -0.00 0.00 22 1 -0.00 -0.04 -0.13 0.42 -0.00 -0.00 0.38 0.00 0.00 23 1 -0.00 0.26 -0.05 0.36 0.00 -0.00 0.33 -0.00 0.00 24 6 0.00 -0.02 0.03 -0.01 -0.00 0.00 -0.01 0.00 -0.00 25 6 0.00 0.04 -0.04 -0.02 0.00 -0.00 -0.02 -0.00 0.00 26 1 -0.00 0.06 -0.07 0.05 0.00 -0.00 0.05 -0.00 0.00 27 1 -0.00 0.04 -0.04 0.02 0.06 -0.05 0.02 0.06 -0.05 28 1 0.00 0.04 -0.04 0.02 -0.06 0.05 0.02 -0.06 0.05 29 8 -0.00 0.01 0.04 0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 -0.00 0.28 0.17 0.17 0.00 0.00 0.20 -0.00 -0.00 31 1 -0.00 -0.09 0.14 0.33 -0.00 0.00 0.39 0.00 -0.00 32 1 0.01 -0.10 0.01 0.03 -0.03 -0.05 -0.03 0.02 0.03 33 1 -0.01 -0.10 0.01 0.03 0.03 0.05 -0.03 -0.02 -0.03 34 1 -0.01 0.00 0.08 -0.00 -0.05 0.00 -0.04 -0.00 0.08 35 1 0.01 -0.00 0.08 0.00 0.05 0.00 -0.04 -0.00 -0.08 36 1 0.01 0.10 0.01 -0.03 -0.03 0.05 -0.03 -0.02 0.03 37 1 -0.01 0.10 0.01 -0.03 0.03 -0.05 -0.03 0.02 -0.03 38 1 0.00 0.04 -0.13 -0.42 0.00 -0.00 0.38 0.00 -0.00 39 1 0.00 -0.26 -0.05 -0.36 -0.00 -0.00 0.33 -0.00 -0.00 40 8 0.00 -0.01 0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 0.00 -0.06 -0.07 -0.05 -0.00 -0.00 0.05 -0.00 -0.00 42 1 0.00 -0.04 -0.04 -0.02 -0.06 -0.05 0.02 0.06 0.05 43 1 -0.00 -0.04 -0.04 -0.02 0.06 0.05 0.02 -0.06 -0.05 49 50 51 A2 B2 A1 Frequencies -- 908.6288 958.5734 958.8512 Red. masses -- 1.1693 2.1899 2.1858 Frc consts -- 0.5688 1.1855 1.1840 IR Inten -- 0.0000 124.7512 0.0175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.01 0.14 0.00 0.01 0.14 2 6 -0.00 0.00 -0.00 0.00 -0.12 -0.06 -0.00 -0.12 -0.06 3 6 -0.01 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.03 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.01 5 6 0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.01 -0.03 6 6 -0.01 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 7 6 0.01 0.00 -0.00 0.00 0.05 0.03 -0.00 0.05 0.03 8 6 0.01 0.00 -0.00 -0.00 0.02 0.03 0.00 0.02 0.04 9 1 -0.08 0.00 -0.00 0.00 0.04 0.04 -0.00 0.04 0.04 10 1 -0.08 -0.00 0.00 -0.00 0.10 -0.02 0.00 0.10 -0.02 11 8 0.03 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 12 6 -0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 0.08 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 8 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 17 6 -0.01 -0.00 -0.00 0.00 0.05 -0.03 0.00 -0.05 0.03 18 6 -0.01 -0.00 -0.00 -0.00 0.02 -0.03 -0.00 -0.02 0.04 19 6 0.01 0.00 -0.00 0.00 -0.03 0.00 0.00 0.03 -0.00 20 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 21 6 -0.00 0.00 0.00 0.00 -0.01 0.03 0.00 0.01 -0.03 22 1 -0.00 -0.00 -0.00 -0.00 -0.02 0.03 -0.00 0.02 -0.03 23 1 0.01 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 24 6 0.00 -0.00 -0.00 0.00 -0.12 0.06 0.00 0.12 -0.06 25 6 -0.00 0.00 -0.00 -0.00 0.01 -0.14 -0.00 -0.01 0.14 26 1 0.01 -0.00 0.00 0.00 -0.22 0.26 0.00 0.22 -0.26 27 1 0.00 0.01 -0.01 -0.04 0.38 -0.11 0.04 -0.38 0.11 28 1 0.00 -0.01 0.01 0.04 0.38 -0.11 -0.04 -0.38 0.11 29 8 -0.00 -0.00 -0.00 -0.00 0.02 0.08 -0.00 -0.02 -0.08 30 1 0.08 -0.00 -0.00 0.00 0.04 -0.04 0.00 -0.04 0.04 31 1 0.08 0.00 0.00 -0.00 0.10 0.02 -0.00 -0.10 -0.02 32 1 -0.18 0.17 0.33 -0.00 0.01 -0.00 0.00 -0.01 0.00 33 1 -0.18 -0.17 -0.33 0.00 0.01 -0.00 -0.00 -0.01 0.00 34 1 -0.00 0.38 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 35 1 0.00 -0.38 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 36 1 0.18 0.17 -0.33 0.00 0.01 0.00 0.00 0.01 0.00 37 1 0.18 -0.17 0.33 -0.00 0.01 0.00 -0.00 0.01 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.02 -0.03 0.00 -0.02 -0.03 39 1 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 40 8 0.00 0.00 -0.00 -0.00 0.02 -0.08 0.00 0.02 -0.08 41 1 -0.01 0.00 0.00 0.00 -0.22 -0.26 -0.00 -0.22 -0.26 42 1 -0.00 -0.01 -0.01 -0.04 0.38 0.11 -0.04 0.38 0.11 43 1 -0.00 0.01 0.01 0.04 0.38 0.11 0.04 0.38 0.11 52 53 54 A2 B1 B1 Frequencies -- 967.2323 967.2341 986.0793 Red. masses -- 1.3445 1.3446 1.3453 Frc consts -- 0.7411 0.7411 0.7707 IR Inten -- 0.0000 0.1285 2.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 3 6 -0.02 0.00 0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 4 6 0.09 0.00 0.00 -0.09 0.00 -0.00 0.03 -0.00 0.00 5 6 -0.07 0.00 0.00 0.07 0.00 0.00 -0.03 -0.00 -0.00 6 6 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.02 -0.00 0.00 0.02 -0.00 -0.00 0.06 0.00 0.00 8 6 0.03 -0.00 -0.00 -0.03 -0.00 -0.00 -0.10 -0.00 -0.00 9 1 -0.17 -0.00 -0.00 0.17 -0.00 -0.00 0.58 -0.00 -0.00 10 1 0.10 -0.00 0.00 -0.10 -0.00 -0.00 -0.31 -0.00 0.00 11 8 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 8 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.01 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 17 6 0.02 0.00 -0.00 0.02 -0.00 0.00 0.06 0.00 -0.00 18 6 -0.03 0.00 -0.00 -0.03 -0.00 0.00 -0.10 -0.00 0.00 19 6 0.02 -0.00 0.00 0.02 0.00 0.00 0.01 -0.00 0.00 20 6 -0.09 -0.00 0.00 -0.09 0.00 0.00 0.03 -0.00 -0.00 21 6 0.07 0.00 0.00 0.07 0.00 -0.00 -0.03 -0.00 0.00 22 1 -0.41 -0.00 0.00 -0.41 0.00 -0.00 0.13 -0.00 0.00 23 1 0.51 0.00 0.00 0.51 0.00 0.00 -0.17 -0.00 -0.00 24 6 0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 25 6 -0.02 -0.00 -0.00 -0.02 -0.00 0.00 -0.02 0.00 -0.00 26 1 0.05 -0.00 0.00 0.05 0.00 -0.00 0.03 0.00 -0.00 27 1 0.02 0.05 -0.05 0.02 0.05 -0.05 0.02 0.05 -0.05 28 1 0.02 -0.05 0.05 0.02 -0.05 0.05 0.02 -0.05 0.05 29 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.17 0.00 -0.00 0.17 -0.00 0.00 0.58 -0.00 0.00 31 1 -0.10 0.00 0.00 -0.10 -0.00 0.00 -0.31 -0.00 -0.00 32 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 33 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 34 1 0.00 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 35 1 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 36 1 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.00 37 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 38 1 0.41 0.00 0.00 -0.41 0.00 0.00 0.13 -0.00 -0.00 39 1 -0.51 0.00 0.00 0.51 0.00 -0.00 -0.17 -0.00 0.00 40 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.05 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 42 1 -0.02 -0.05 -0.05 0.02 0.05 0.05 0.02 0.05 0.05 43 1 -0.02 0.05 0.05 0.02 -0.05 -0.05 0.02 -0.05 -0.05 55 56 57 A2 B2 A1 Frequencies -- 986.2232 1025.3166 1025.5572 Red. masses -- 1.3443 2.7776 2.6883 Frc consts -- 0.7704 1.7204 1.6659 IR Inten -- 0.0000 0.0642 0.3723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.02 0.01 2 6 0.01 0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 3 6 0.01 0.00 -0.00 -0.00 0.03 -0.00 0.00 0.03 -0.01 4 6 0.03 -0.00 -0.00 0.00 -0.07 -0.12 -0.00 -0.06 -0.12 5 6 -0.03 -0.00 0.00 -0.00 0.02 0.14 -0.00 0.02 0.14 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 7 6 0.06 -0.00 -0.00 0.00 -0.06 -0.13 -0.00 -0.06 -0.13 8 6 -0.10 0.00 0.00 -0.00 0.02 0.13 0.00 0.02 0.12 9 1 0.58 0.00 0.00 0.00 0.23 0.18 -0.00 0.24 0.17 10 1 -0.31 0.00 -0.00 -0.00 0.11 -0.32 0.00 0.11 -0.32 11 8 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 13 6 0.00 -0.00 0.00 0.00 -0.03 -0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 15 8 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 17 6 -0.06 0.00 -0.00 0.00 -0.06 0.13 0.00 0.06 -0.13 18 6 0.10 -0.00 0.00 -0.00 0.02 -0.13 -0.00 -0.02 0.12 19 6 -0.01 -0.00 -0.00 -0.00 0.03 0.00 -0.00 -0.03 -0.01 20 6 -0.03 0.00 -0.00 0.00 -0.07 0.12 0.00 0.06 -0.12 21 6 0.03 0.00 0.00 -0.00 0.02 -0.14 0.00 -0.02 0.14 22 1 -0.13 0.00 0.00 0.00 0.29 -0.20 -0.00 -0.30 0.21 23 1 0.16 -0.00 -0.00 -0.00 0.07 0.26 -0.00 -0.08 -0.26 24 6 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 25 6 0.02 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.02 0.01 26 1 -0.03 0.00 -0.00 0.00 -0.05 0.06 0.00 0.06 -0.06 27 1 -0.02 -0.05 0.05 -0.01 0.04 -0.00 0.01 -0.04 0.00 28 1 -0.02 0.05 -0.05 0.01 0.04 -0.00 -0.01 -0.04 0.00 29 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 -0.58 -0.00 0.00 0.00 0.23 -0.18 0.00 -0.24 0.17 31 1 0.31 -0.00 -0.00 -0.00 0.11 0.32 -0.00 -0.11 -0.32 32 1 -0.01 0.00 0.02 0.00 0.04 0.02 0.00 -0.02 0.00 33 1 -0.01 -0.00 -0.02 -0.00 0.04 0.02 -0.00 -0.02 0.00 34 1 0.00 0.02 0.00 -0.00 -0.03 0.00 -0.00 0.00 0.00 35 1 -0.00 -0.02 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 0.00 36 1 0.01 0.00 -0.02 -0.00 0.04 -0.02 0.00 0.02 0.00 37 1 0.01 -0.00 0.02 0.00 0.04 -0.02 -0.00 0.02 0.00 38 1 0.13 -0.00 0.00 0.00 0.29 0.20 0.00 0.30 0.21 39 1 -0.16 0.00 -0.00 -0.00 0.07 -0.26 0.00 0.08 -0.26 40 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.03 -0.00 -0.00 0.00 -0.05 -0.06 -0.00 -0.06 -0.06 42 1 0.02 0.05 0.05 -0.01 0.04 0.00 -0.01 0.04 0.00 43 1 0.02 -0.05 -0.05 0.01 0.04 0.00 0.01 0.04 0.00 58 59 60 B2 A2 B1 Frequencies -- 1030.5576 1047.3274 1047.3529 Red. masses -- 7.7255 1.8901 1.8904 Frc consts -- 4.8342 1.2215 1.2218 IR Inten -- 187.6989 0.0000 1.5345 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.11 0.00 -0.00 -0.11 -0.00 0.00 2 6 -0.00 0.01 0.00 0.15 0.00 0.00 0.15 -0.00 -0.00 3 6 0.00 0.04 -0.02 -0.05 -0.00 0.00 -0.05 0.00 -0.00 4 6 0.00 0.11 0.03 0.02 -0.00 -0.00 0.02 0.00 0.00 5 6 -0.00 0.01 0.09 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.14 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.03 -0.04 -0.01 -0.00 -0.00 -0.01 0.00 0.00 8 6 -0.00 0.03 -0.05 0.03 0.00 0.00 0.03 0.00 -0.00 9 1 0.00 0.06 -0.05 -0.14 0.00 0.00 -0.14 -0.00 -0.00 10 1 -0.00 0.03 -0.11 0.04 0.00 -0.00 0.04 -0.00 0.00 11 8 -0.00 -0.23 -0.20 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.00 0.18 0.28 0.00 -0.00 0.00 0.00 -0.00 0.00 13 6 0.00 0.19 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.18 -0.28 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 8 -0.00 -0.23 0.20 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.14 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.00 -0.03 0.04 0.01 0.00 -0.00 -0.01 0.00 -0.00 18 6 -0.00 0.03 0.05 -0.03 -0.00 0.00 0.03 0.00 0.00 19 6 0.00 0.04 0.02 0.05 -0.00 0.00 -0.05 0.00 0.00 20 6 0.00 0.11 -0.03 -0.02 0.00 -0.00 0.02 0.00 -0.00 21 6 -0.00 0.01 -0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 0.00 0.19 -0.14 -0.02 -0.00 0.00 0.02 -0.00 0.00 23 1 -0.00 0.20 0.06 0.10 -0.00 -0.00 -0.10 -0.00 -0.00 24 6 -0.00 0.01 -0.00 -0.15 -0.00 0.00 0.15 -0.00 0.00 25 6 0.00 -0.03 -0.02 0.11 0.00 -0.00 -0.11 -0.00 -0.00 26 1 -0.00 -0.09 0.09 -0.23 -0.00 0.00 0.23 -0.00 0.00 27 1 -0.02 0.06 0.00 -0.10 -0.30 0.30 0.10 0.30 -0.30 28 1 0.02 0.06 0.00 -0.10 0.30 -0.30 0.10 -0.30 0.30 29 8 0.00 -0.01 -0.00 0.03 -0.00 0.00 -0.03 -0.00 0.00 30 1 0.00 0.06 0.05 0.14 -0.00 0.00 -0.14 -0.00 0.00 31 1 -0.00 0.03 0.11 -0.04 -0.00 -0.00 0.04 -0.00 -0.00 32 1 -0.02 -0.02 -0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.02 -0.02 -0.20 0.00 -0.00 0.00 -0.00 0.00 -0.00 34 1 -0.00 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 -0.00 -0.04 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.02 -0.02 0.20 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.02 -0.02 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.00 0.19 0.14 0.02 0.00 0.00 0.02 -0.00 -0.00 39 1 -0.00 0.20 -0.06 -0.10 0.00 -0.00 -0.10 -0.00 0.00 40 8 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.03 -0.00 -0.00 41 1 -0.00 -0.09 -0.09 0.23 0.00 0.00 0.23 -0.00 -0.00 42 1 -0.02 0.06 -0.00 0.10 0.30 0.30 0.10 0.30 0.30 43 1 0.02 0.06 -0.00 0.10 -0.30 -0.30 0.10 -0.30 -0.30 61 62 63 A1 B2 A1 Frequencies -- 1062.7588 1064.8618 1092.7031 Red. masses -- 5.7022 2.4524 2.4819 Frc consts -- 3.7946 1.6384 1.7460 IR Inten -- 12.8458 61.1659 2.6331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.10 0.04 2 6 -0.00 0.02 0.01 -0.00 0.00 0.00 0.00 0.10 0.03 3 6 0.00 0.05 -0.02 0.00 0.01 0.00 -0.00 0.16 -0.05 4 6 -0.00 0.10 0.05 -0.00 -0.02 -0.01 0.00 0.01 0.03 5 6 -0.00 -0.01 0.04 0.00 0.00 0.01 -0.00 -0.03 0.05 6 6 0.00 -0.13 0.03 0.00 0.02 -0.01 -0.00 0.02 -0.01 7 6 0.00 -0.02 -0.02 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 8 6 -0.00 0.01 -0.08 -0.00 0.00 0.02 0.00 -0.01 -0.03 9 1 0.00 -0.06 -0.10 0.00 0.03 0.02 -0.00 -0.27 -0.09 10 1 -0.00 0.04 -0.09 -0.00 -0.05 0.04 0.00 -0.12 0.05 11 8 0.00 -0.17 -0.15 0.00 0.03 0.02 -0.00 0.03 0.01 12 6 -0.00 0.29 0.10 -0.00 -0.16 0.09 0.00 -0.05 0.02 13 6 0.00 -0.00 0.13 0.00 0.24 0.00 -0.00 -0.00 -0.07 14 6 0.00 -0.29 0.10 -0.00 -0.16 -0.09 -0.00 0.05 0.02 15 8 -0.00 0.17 -0.15 -0.00 0.03 -0.02 0.00 -0.03 0.01 16 6 -0.00 0.13 0.03 -0.00 0.02 0.01 0.00 -0.02 -0.01 17 6 -0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.06 -0.02 18 6 0.00 -0.01 -0.08 -0.00 0.00 -0.02 -0.00 0.01 -0.03 19 6 0.00 -0.05 -0.02 0.00 0.01 -0.00 0.00 -0.16 -0.05 20 6 -0.00 -0.10 0.05 -0.00 -0.02 0.01 -0.00 -0.01 0.03 21 6 0.00 0.01 0.04 -0.00 0.00 -0.01 0.00 0.03 0.05 22 1 0.00 -0.07 0.07 0.00 0.02 -0.01 -0.00 0.18 0.02 23 1 -0.00 -0.12 0.04 0.00 -0.02 0.01 0.00 0.09 0.15 24 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.10 0.03 25 6 0.00 0.03 0.01 0.00 -0.00 -0.00 0.00 0.10 0.04 26 1 0.00 0.10 -0.10 -0.00 -0.01 0.01 -0.00 0.30 -0.33 27 1 0.02 -0.06 -0.01 -0.00 0.01 -0.00 0.05 -0.16 -0.03 28 1 -0.02 -0.06 -0.01 0.00 0.01 -0.00 -0.05 -0.16 -0.03 29 8 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.03 -0.01 30 1 -0.00 0.06 -0.10 -0.00 0.03 -0.02 0.00 0.27 -0.09 31 1 0.00 -0.04 -0.09 0.00 -0.05 -0.04 -0.00 0.12 0.05 32 1 0.02 -0.31 0.04 0.01 -0.30 -0.11 -0.00 0.07 0.03 33 1 -0.02 -0.31 0.04 -0.01 -0.30 -0.11 0.00 0.07 0.03 34 1 -0.03 -0.00 0.18 -0.00 0.47 0.00 0.00 0.00 -0.07 35 1 0.03 -0.00 0.18 0.00 0.47 0.00 -0.00 -0.00 -0.07 36 1 0.02 0.31 0.04 -0.01 -0.30 0.11 -0.00 -0.07 0.03 37 1 -0.02 0.31 0.04 0.01 -0.30 0.11 0.00 -0.07 0.03 38 1 -0.00 0.07 0.07 -0.00 0.02 0.01 0.00 -0.18 0.02 39 1 0.00 0.12 0.04 0.00 -0.02 -0.01 -0.00 -0.09 0.15 40 8 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.01 41 1 -0.00 -0.10 -0.10 -0.00 -0.01 -0.01 0.00 -0.30 -0.33 42 1 -0.02 0.06 -0.01 -0.00 0.01 0.00 -0.05 0.16 -0.03 43 1 0.02 0.06 -0.01 0.00 0.01 0.00 0.05 0.16 -0.03 64 65 66 B2 A1 B2 Frequencies -- 1092.7708 1108.8717 1141.5624 Red. masses -- 2.4649 4.9557 1.3013 Frc consts -- 1.7342 3.5902 0.9991 IR Inten -- 10.5079 0.9211 0.1857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.04 0.00 -0.03 0.01 0.00 -0.01 0.01 2 6 -0.00 0.10 0.03 -0.00 0.03 0.01 -0.00 0.01 -0.00 3 6 0.00 0.17 -0.05 0.00 0.04 0.00 -0.00 0.01 0.03 4 6 0.00 0.01 0.03 -0.00 -0.02 0.01 -0.00 -0.05 0.00 5 6 0.00 -0.04 0.05 -0.00 -0.01 -0.01 0.00 0.04 -0.04 6 6 -0.00 0.01 -0.00 -0.00 0.00 0.04 0.00 -0.00 0.03 7 6 0.00 -0.06 -0.02 -0.00 -0.03 -0.03 -0.00 -0.05 0.00 8 6 -0.00 -0.01 -0.04 0.00 0.00 -0.03 0.00 0.03 -0.04 9 1 0.00 -0.28 -0.10 -0.00 0.01 -0.03 -0.00 0.33 0.02 10 1 -0.00 -0.11 0.03 0.00 -0.01 -0.06 0.00 -0.26 0.22 11 8 -0.00 0.03 0.01 -0.00 0.04 0.11 0.00 0.00 -0.01 12 6 0.00 -0.01 -0.02 -0.00 0.05 -0.29 -0.00 0.01 -0.00 13 6 -0.00 -0.02 0.00 -0.00 -0.00 0.37 0.00 -0.01 0.00 14 6 0.00 -0.01 0.02 0.00 -0.05 -0.29 -0.00 0.01 0.00 15 8 -0.00 0.03 -0.01 0.00 -0.04 0.11 0.00 0.00 0.01 16 6 -0.00 0.01 0.00 -0.00 -0.00 0.04 0.00 -0.00 -0.03 17 6 0.00 -0.06 0.02 0.00 0.03 -0.03 -0.00 -0.05 -0.00 18 6 -0.00 -0.01 0.04 -0.00 -0.00 -0.03 0.00 0.03 0.04 19 6 0.00 0.17 0.05 -0.00 -0.04 0.00 -0.00 0.01 -0.03 20 6 0.00 0.01 -0.03 0.00 0.02 0.01 -0.00 -0.05 -0.00 21 6 0.00 -0.04 -0.05 0.00 0.01 -0.01 0.00 0.04 0.04 22 1 -0.00 -0.18 -0.03 -0.00 0.00 -0.01 -0.00 0.38 -0.04 23 1 -0.00 -0.10 -0.16 -0.00 0.13 0.13 0.00 -0.25 -0.22 24 6 -0.00 0.10 -0.03 0.00 -0.03 0.01 -0.00 0.01 0.00 25 6 0.00 -0.10 -0.04 0.00 0.03 0.01 0.00 -0.01 -0.01 26 1 -0.00 -0.31 0.33 -0.00 0.09 -0.10 -0.00 -0.04 0.05 27 1 -0.05 0.16 0.03 0.01 -0.05 -0.01 -0.01 0.03 -0.00 28 1 0.05 0.16 0.03 -0.01 -0.05 -0.01 0.01 0.03 -0.00 29 8 -0.00 -0.03 0.01 -0.00 0.01 -0.01 -0.00 0.00 0.01 30 1 0.00 -0.28 0.10 0.00 -0.01 -0.03 -0.00 0.33 -0.02 31 1 -0.00 -0.11 -0.03 -0.00 0.01 -0.06 -0.00 -0.26 -0.22 32 1 0.00 0.00 0.01 -0.02 -0.14 -0.25 0.00 -0.01 0.00 33 1 -0.00 0.00 0.01 0.02 -0.14 -0.25 -0.00 -0.01 0.00 34 1 -0.00 -0.00 0.00 0.03 0.00 0.32 -0.00 -0.03 0.00 35 1 0.00 -0.00 0.00 -0.03 -0.00 0.32 -0.00 -0.03 -0.00 36 1 -0.00 0.00 -0.01 -0.02 0.14 -0.25 -0.00 -0.01 -0.00 37 1 0.00 0.00 -0.01 0.02 0.14 -0.25 0.00 -0.01 -0.00 38 1 -0.00 -0.18 0.03 0.00 -0.00 -0.01 -0.00 0.38 0.04 39 1 -0.00 -0.10 0.16 0.00 -0.13 0.13 0.00 -0.25 0.22 40 8 -0.00 -0.03 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 41 1 0.00 -0.31 -0.33 0.00 -0.09 -0.10 -0.00 -0.04 -0.05 42 1 -0.05 0.16 -0.03 -0.01 0.05 -0.01 -0.01 0.03 0.00 43 1 0.05 0.16 -0.03 0.01 0.05 -0.01 0.01 0.03 0.00 67 68 69 A1 B1 B2 Frequencies -- 1141.9887 1167.7131 1191.9433 Red. masses -- 1.2999 1.6537 1.2234 Frc consts -- 0.9988 1.3286 1.0240 IR Inten -- 17.8435 3.2520 462.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.01 2 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 3 6 -0.00 -0.01 -0.03 0.00 -0.00 0.00 -0.00 0.01 -0.01 4 6 -0.00 0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.04 5 6 0.00 -0.04 0.04 0.00 0.00 -0.00 0.00 0.02 0.01 6 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.04 0.01 7 6 -0.00 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.02 8 6 0.00 -0.03 0.04 -0.00 0.00 0.00 0.00 -0.02 -0.02 9 1 -0.00 -0.33 -0.02 -0.00 0.00 0.00 -0.00 -0.35 -0.09 10 1 0.00 0.26 -0.23 0.01 -0.00 0.00 -0.00 0.23 -0.24 11 8 -0.00 -0.00 0.02 -0.04 -0.00 0.00 -0.00 0.03 -0.01 12 6 0.00 -0.01 -0.02 0.13 0.00 0.00 0.00 -0.02 0.00 13 6 -0.00 0.00 0.02 -0.13 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.01 -0.02 0.13 0.00 0.00 0.00 -0.02 -0.00 15 8 0.00 0.00 0.02 -0.04 -0.00 -0.00 -0.00 0.03 0.01 16 6 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.04 -0.01 17 6 0.00 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.02 18 6 -0.00 0.03 0.04 -0.00 0.00 -0.00 0.00 -0.02 0.02 19 6 0.00 0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 20 6 0.00 -0.05 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.04 21 6 -0.00 0.04 0.04 0.00 0.00 0.00 0.00 0.02 -0.01 22 1 0.00 0.38 -0.04 -0.01 -0.00 0.00 -0.00 0.37 -0.08 23 1 -0.00 -0.24 -0.21 -0.00 -0.00 0.00 0.00 -0.20 -0.24 24 6 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.04 0.00 25 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 26 1 -0.00 -0.04 0.05 -0.00 -0.00 -0.00 -0.00 0.05 -0.05 27 1 -0.01 0.03 -0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.01 28 1 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.01 29 8 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 30 1 0.00 0.33 -0.02 -0.00 0.00 -0.00 -0.00 -0.35 0.09 31 1 -0.00 -0.26 -0.23 0.01 -0.00 -0.00 -0.00 0.23 0.24 32 1 0.00 -0.02 -0.01 -0.13 -0.17 0.38 -0.00 0.02 -0.01 33 1 -0.00 -0.02 -0.01 -0.13 0.17 -0.38 0.00 0.02 -0.01 34 1 0.00 0.00 0.02 0.09 -0.00 -0.29 0.00 0.02 -0.00 35 1 -0.00 -0.00 0.02 0.09 -0.00 0.29 0.00 0.02 0.00 36 1 0.00 0.02 -0.01 -0.13 0.17 0.38 0.00 0.02 0.01 37 1 -0.00 0.02 -0.01 -0.13 -0.17 -0.38 -0.00 0.02 0.01 38 1 -0.00 -0.38 -0.04 -0.01 0.00 -0.00 -0.00 0.37 0.08 39 1 0.00 0.24 -0.21 -0.00 -0.00 -0.00 0.00 -0.20 0.24 40 8 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 41 1 0.00 0.04 0.05 -0.00 -0.00 0.00 -0.00 0.05 0.05 42 1 0.01 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.01 43 1 -0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.02 0.01 70 71 72 A1 A2 B2 Frequencies -- 1193.8483 1232.2832 1267.9565 Red. masses -- 1.1960 1.1811 4.6066 Frc consts -- 1.0044 1.0567 4.3635 IR Inten -- 7.5076 0.0000 1382.9636 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.04 0.02 2 6 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 0.14 0.01 3 6 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.10 4 6 -0.00 0.02 -0.04 0.00 0.00 0.00 0.00 -0.07 -0.03 5 6 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.04 -0.05 6 6 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.23 -0.04 7 6 -0.00 -0.03 0.02 0.00 -0.00 0.00 -0.00 0.10 -0.05 8 6 0.00 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.09 0.04 9 1 -0.00 0.36 0.09 0.00 -0.00 -0.00 0.00 -0.36 -0.01 10 1 0.00 -0.23 0.24 -0.02 0.00 -0.00 0.00 0.07 -0.02 11 8 -0.00 -0.02 0.00 -0.04 0.00 -0.00 0.00 -0.14 0.03 12 6 0.00 0.02 -0.00 0.08 -0.00 0.00 0.00 0.06 0.02 13 6 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.00 14 6 -0.00 -0.02 -0.00 -0.08 0.00 0.00 0.00 0.06 -0.02 15 8 0.00 0.02 0.00 0.04 -0.00 -0.00 0.00 -0.14 -0.03 16 6 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.23 0.04 17 6 0.00 0.03 0.02 -0.00 0.00 0.00 -0.00 0.10 0.05 18 6 -0.00 -0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.09 -0.04 19 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.11 -0.10 20 6 0.00 -0.02 -0.04 -0.00 -0.00 0.00 0.00 -0.07 0.03 21 6 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.05 22 1 -0.00 0.37 -0.08 0.00 -0.00 0.00 -0.00 0.19 0.03 23 1 -0.00 -0.21 -0.24 0.00 0.00 0.00 0.00 -0.17 -0.07 24 6 -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.14 -0.01 25 6 -0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 26 1 -0.00 0.04 -0.04 0.00 -0.00 0.00 0.00 -0.16 0.19 27 1 0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.06 0.03 0.06 28 1 -0.01 -0.02 -0.01 0.00 -0.00 0.00 0.06 0.03 0.06 29 8 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 30 1 0.00 -0.36 0.09 -0.00 0.00 -0.00 0.00 -0.36 0.01 31 1 -0.00 0.23 0.24 0.02 -0.00 -0.00 0.00 0.07 0.02 32 1 -0.00 0.01 -0.01 0.06 0.36 -0.23 -0.01 -0.17 0.03 33 1 0.00 0.01 -0.01 0.06 -0.36 0.23 0.01 -0.17 0.03 34 1 -0.00 0.00 0.02 -0.00 0.36 0.00 0.00 -0.05 -0.00 35 1 0.00 -0.00 0.02 0.00 -0.36 0.00 0.00 -0.05 0.00 36 1 -0.00 -0.01 -0.01 -0.06 0.36 0.23 0.01 -0.17 -0.03 37 1 0.00 -0.01 -0.01 -0.06 -0.36 -0.23 -0.01 -0.17 -0.03 38 1 0.00 -0.37 -0.08 -0.00 0.00 0.00 -0.00 0.19 -0.03 39 1 0.00 0.21 -0.24 -0.00 -0.00 0.00 0.00 -0.17 0.07 40 8 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.03 41 1 0.00 -0.04 -0.04 -0.00 0.00 0.00 0.00 -0.16 -0.19 42 1 -0.01 0.02 -0.01 -0.00 -0.00 -0.00 -0.06 0.03 -0.06 43 1 0.01 0.02 -0.01 -0.00 0.00 0.00 0.06 0.03 -0.06 73 74 75 A1 B2 A1 Frequencies -- 1277.8253 1287.0056 1290.9851 Red. masses -- 4.7632 3.0398 3.4039 Frc consts -- 4.5824 2.9666 3.3424 IR Inten -- 14.4637 0.4348 0.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.03 -0.00 -0.05 0.02 -0.00 0.04 -0.02 2 6 0.00 0.22 0.02 0.00 0.18 0.03 0.00 -0.13 -0.02 3 6 -0.00 -0.16 0.14 -0.00 -0.13 0.06 0.00 0.10 -0.02 4 6 0.00 -0.05 -0.02 0.00 0.01 0.04 0.00 -0.03 -0.05 5 6 0.00 0.03 -0.07 -0.00 -0.00 -0.04 -0.00 0.01 0.02 6 6 0.00 0.16 -0.01 -0.00 -0.12 0.02 -0.00 0.19 -0.03 7 6 0.00 0.10 -0.04 -0.00 0.02 0.05 0.00 0.02 -0.07 8 6 -0.00 -0.10 0.02 -0.00 -0.01 -0.04 -0.00 -0.02 0.06 9 1 0.00 -0.25 -0.01 0.00 0.13 -0.01 0.00 -0.22 0.01 10 1 -0.00 0.13 -0.06 0.00 0.21 -0.16 -0.00 -0.20 0.17 11 8 -0.00 -0.10 0.02 0.00 0.08 -0.02 -0.00 -0.13 0.02 12 6 0.00 0.04 0.02 0.00 -0.04 -0.00 -0.00 0.06 0.01 13 6 0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 14 6 -0.00 -0.04 0.02 0.00 -0.04 0.00 0.00 -0.06 0.01 15 8 0.00 0.10 0.02 0.00 0.08 0.02 0.00 0.13 0.02 16 6 -0.00 -0.16 -0.01 -0.00 -0.12 -0.02 0.00 -0.19 -0.03 17 6 -0.00 -0.10 -0.04 -0.00 0.02 -0.05 -0.00 -0.02 -0.07 18 6 0.00 0.10 0.02 -0.00 -0.01 0.04 0.00 0.02 0.06 19 6 0.00 0.16 0.14 -0.00 -0.13 -0.06 -0.00 -0.10 -0.02 20 6 -0.00 0.05 -0.02 0.00 0.01 -0.04 -0.00 0.03 -0.05 21 6 -0.00 -0.03 -0.07 -0.00 -0.00 0.04 0.00 -0.01 0.02 22 1 0.00 -0.24 -0.03 0.00 0.23 -0.02 -0.00 0.19 -0.03 23 1 0.00 0.01 -0.08 0.00 0.29 0.26 0.00 0.32 0.26 24 6 -0.00 -0.22 0.02 0.00 0.18 -0.03 -0.00 0.13 -0.02 25 6 -0.00 0.06 0.03 -0.00 -0.05 -0.02 0.00 -0.04 -0.02 26 1 0.00 0.24 -0.27 -0.00 -0.18 0.20 0.00 -0.12 0.13 27 1 0.10 -0.03 -0.11 -0.08 0.01 0.10 -0.06 0.00 0.08 28 1 -0.10 -0.03 -0.11 0.08 0.01 0.10 0.06 0.00 0.08 29 8 0.00 0.01 -0.04 -0.00 -0.02 0.03 -0.00 -0.01 0.02 30 1 -0.00 0.25 -0.01 0.00 0.13 0.01 -0.00 0.22 0.01 31 1 0.00 -0.13 -0.06 0.00 0.21 0.16 0.00 0.20 0.17 32 1 0.01 0.07 -0.02 -0.00 0.09 -0.01 0.00 0.08 -0.02 33 1 -0.01 0.07 -0.02 0.00 0.09 -0.01 -0.00 0.08 -0.02 34 1 -0.01 -0.00 0.03 0.00 0.06 -0.00 -0.01 -0.00 0.04 35 1 0.01 -0.00 0.03 0.00 0.06 0.00 0.01 0.00 0.04 36 1 0.01 -0.07 -0.02 0.00 0.09 0.01 0.00 -0.08 -0.02 37 1 -0.01 -0.07 -0.02 -0.00 0.09 0.01 -0.00 -0.08 -0.02 38 1 -0.00 0.24 -0.03 0.00 0.23 0.02 0.00 -0.19 -0.03 39 1 -0.00 -0.01 -0.08 0.00 0.29 -0.26 -0.00 -0.32 0.26 40 8 -0.00 -0.01 -0.04 -0.00 -0.02 -0.03 0.00 0.01 0.02 41 1 -0.00 -0.24 -0.27 -0.00 -0.18 -0.20 -0.00 0.12 0.13 42 1 -0.10 0.03 -0.11 -0.08 0.01 -0.10 0.06 -0.00 0.08 43 1 0.10 0.03 -0.11 0.08 0.01 -0.10 -0.06 -0.00 0.08 76 77 78 B2 B1 A2 Frequencies -- 1302.6430 1315.2799 1320.7424 Red. masses -- 1.4221 1.1421 1.0533 Frc consts -- 1.4218 1.1641 1.0825 IR Inten -- 28.2735 0.3828 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.02 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 6 -0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 -0.07 0.10 0.03 0.00 -0.00 0.02 0.00 -0.00 11 8 0.00 -0.02 -0.02 0.02 0.00 0.00 0.01 -0.00 0.00 12 6 0.00 -0.02 0.04 0.02 0.00 -0.00 0.04 0.00 0.00 13 6 -0.00 -0.14 0.00 -0.10 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.02 -0.04 0.02 0.00 0.00 -0.04 -0.00 0.00 15 8 0.00 -0.02 0.02 0.02 0.00 -0.00 -0.01 0.00 0.00 16 6 0.00 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 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 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 -0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.07 -0.10 0.03 0.00 0.00 -0.02 -0.00 -0.00 32 1 -0.01 0.27 -0.04 -0.01 0.48 -0.00 0.01 -0.34 -0.06 33 1 0.01 0.27 -0.04 -0.01 -0.48 0.00 0.01 0.34 0.06 34 1 0.00 0.56 -0.00 0.04 -0.00 -0.20 -0.00 0.51 0.00 35 1 0.00 0.56 0.00 0.04 -0.00 0.20 0.00 -0.51 0.00 36 1 0.01 0.27 0.04 -0.01 -0.48 -0.00 -0.01 -0.34 0.06 37 1 -0.01 0.27 0.04 -0.01 0.48 0.00 -0.01 0.34 -0.06 38 1 -0.00 0.04 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 40 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 79 80 81 A1 B2 B2 Frequencies -- 1333.2458 1334.4329 1337.8945 Red. masses -- 3.7346 3.5581 1.6412 Frc consts -- 3.9112 3.7330 1.7309 IR Inten -- 6.9882 65.2262 86.2908 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 -0.01 -0.01 2 6 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 -0.01 3 6 0.00 0.05 0.10 0.00 0.04 0.10 0.00 0.06 0.12 4 6 0.00 0.08 -0.09 0.00 0.07 -0.10 0.00 0.00 -0.02 5 6 -0.00 -0.09 -0.05 0.00 -0.08 -0.04 -0.00 -0.06 -0.02 6 6 0.00 0.01 0.23 -0.00 0.04 0.21 -0.00 -0.02 -0.00 7 6 -0.00 0.03 -0.07 -0.00 0.04 -0.08 0.00 0.02 -0.05 8 6 -0.00 -0.12 -0.06 -0.00 -0.12 -0.05 -0.00 0.01 -0.02 9 1 -0.00 0.34 0.04 0.00 0.28 0.04 0.00 -0.31 -0.09 10 1 0.00 0.20 -0.27 -0.00 0.15 -0.21 -0.00 -0.25 0.24 11 8 0.00 0.04 -0.03 -0.00 0.02 -0.04 -0.00 0.01 0.01 12 6 0.00 -0.00 0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 13 6 -0.00 0.00 -0.03 0.00 -0.08 -0.00 0.00 -0.01 -0.00 14 6 -0.00 0.00 0.02 0.00 -0.01 -0.03 0.00 0.00 0.01 15 8 -0.00 -0.04 -0.03 -0.00 0.02 0.04 -0.00 0.01 -0.01 16 6 -0.00 -0.01 0.23 0.00 0.04 -0.21 -0.00 -0.02 0.00 17 6 0.00 -0.03 -0.07 -0.00 0.04 0.08 0.00 0.02 0.05 18 6 0.00 0.12 -0.06 -0.00 -0.12 0.05 -0.00 0.01 0.02 19 6 -0.00 -0.05 0.10 0.00 0.04 -0.10 0.00 0.06 -0.12 20 6 -0.00 -0.08 -0.09 0.00 0.07 0.10 0.00 0.00 0.02 21 6 0.00 0.09 -0.05 0.00 -0.08 0.04 -0.00 -0.06 0.02 22 1 0.00 0.23 -0.08 -0.00 -0.22 0.08 0.00 0.25 -0.05 23 1 0.00 0.18 0.19 0.00 -0.19 -0.19 0.00 0.26 0.30 24 6 -0.00 0.02 0.00 0.00 -0.02 -0.00 0.00 -0.04 0.01 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 26 1 -0.00 -0.01 0.02 0.00 0.01 -0.01 -0.00 0.05 -0.10 27 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.03 0.06 -0.04 28 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.03 0.06 -0.04 29 8 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.01 30 1 0.00 -0.34 0.04 0.00 0.28 -0.04 0.00 -0.31 0.09 31 1 -0.00 -0.20 -0.27 -0.00 0.15 0.21 -0.00 -0.25 -0.24 32 1 -0.00 0.09 0.02 -0.00 0.09 -0.04 0.01 -0.00 -0.01 33 1 0.00 0.09 0.02 0.00 0.09 -0.04 -0.01 -0.00 -0.01 34 1 0.00 0.00 -0.03 -0.00 0.30 -0.00 -0.00 0.01 0.00 35 1 -0.00 -0.00 -0.03 0.00 0.30 -0.00 -0.00 0.01 -0.00 36 1 -0.00 -0.09 0.02 0.00 0.09 0.04 -0.01 -0.00 0.01 37 1 0.00 -0.09 0.02 -0.00 0.09 0.04 0.01 -0.00 0.01 38 1 -0.00 -0.23 -0.08 -0.00 -0.22 -0.08 0.00 0.25 0.05 39 1 -0.00 -0.18 0.19 0.00 -0.19 0.19 0.00 0.26 -0.30 40 8 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 41 1 0.00 0.01 0.02 0.00 0.01 0.01 -0.00 0.05 0.10 42 1 0.01 0.01 0.01 0.01 0.01 0.01 0.03 0.06 0.04 43 1 -0.01 0.01 0.01 -0.01 0.01 0.01 -0.03 0.06 0.04 82 83 84 A1 B2 A1 Frequencies -- 1338.3643 1387.2033 1387.3821 Red. masses -- 1.6879 1.3303 1.3356 Frc consts -- 1.7814 1.5083 1.5147 IR Inten -- 0.5375 116.4963 14.9450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 -0.08 -0.07 0.00 0.08 0.07 2 6 -0.00 -0.04 -0.01 0.00 0.04 0.01 0.00 -0.04 -0.01 3 6 0.00 0.06 0.13 -0.00 -0.02 -0.01 0.00 0.02 0.01 4 6 -0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 5 6 0.00 -0.07 -0.02 -0.00 0.02 -0.00 -0.00 -0.02 0.00 6 6 0.00 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.00 0.02 -0.05 0.00 -0.01 0.01 0.00 0.01 -0.01 8 6 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 -0.30 -0.09 -0.00 0.04 0.00 -0.00 -0.04 -0.00 10 1 0.00 -0.24 0.23 0.00 0.06 -0.06 -0.00 -0.06 0.06 11 8 0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 0.00 -0.01 -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 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 8 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 17 6 0.00 -0.02 -0.05 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 18 6 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 -0.06 0.13 -0.00 -0.02 0.01 0.00 -0.02 0.01 20 6 0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 21 6 -0.00 0.07 -0.02 -0.00 0.02 0.00 0.00 0.02 0.00 22 1 0.00 -0.25 0.05 0.00 -0.03 0.02 -0.00 -0.03 0.02 23 1 -0.00 -0.27 -0.30 -0.00 -0.02 -0.01 0.00 -0.02 -0.02 24 6 0.00 0.04 -0.01 0.00 0.04 -0.01 -0.00 0.04 -0.01 25 6 -0.00 0.01 -0.01 0.00 -0.08 0.07 -0.00 -0.08 0.07 26 1 -0.00 -0.06 0.10 -0.00 0.15 -0.31 0.00 0.15 -0.31 27 1 -0.03 -0.07 0.04 0.17 0.32 -0.21 0.17 0.32 -0.21 28 1 0.03 -0.07 0.04 -0.17 0.32 -0.21 -0.17 0.32 -0.21 29 8 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 30 1 0.00 0.30 -0.09 -0.00 0.04 -0.00 0.00 0.04 -0.00 31 1 -0.00 0.24 0.23 0.00 0.06 0.06 0.00 0.06 0.06 32 1 -0.01 0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 0.01 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 36 1 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.25 0.05 0.00 -0.03 -0.02 0.00 0.03 0.02 39 1 0.00 0.27 -0.30 -0.00 -0.02 0.01 -0.00 0.02 -0.02 40 8 -0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.00 41 1 0.00 0.06 0.10 -0.00 0.15 0.31 -0.00 -0.15 -0.31 42 1 0.03 0.07 0.04 0.17 0.32 0.21 -0.17 -0.32 -0.21 43 1 -0.03 0.07 0.04 -0.17 0.32 0.21 0.17 -0.32 -0.21 85 86 87 A1 B2 B2 Frequencies -- 1421.5921 1439.5679 1451.5115 Red. masses -- 1.3193 1.5187 3.1734 Frc consts -- 1.5709 1.8544 3.9393 IR Inten -- 3.2278 51.2668 18.1580 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 0.01 0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.00 3 6 -0.00 -0.00 -0.02 -0.00 -0.00 0.01 0.00 0.03 0.10 4 6 0.00 -0.00 0.02 -0.00 -0.00 -0.02 0.00 -0.12 -0.00 5 6 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.14 -0.04 6 6 0.00 -0.02 -0.00 0.00 0.02 -0.00 -0.00 0.03 0.09 7 6 -0.00 -0.02 0.01 -0.00 0.02 -0.02 -0.00 -0.13 0.03 8 6 -0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 0.12 -0.06 9 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.26 -0.15 10 1 -0.00 0.06 -0.07 -0.00 -0.07 0.08 0.00 0.15 -0.29 11 8 -0.00 0.01 0.02 0.00 -0.02 -0.02 -0.00 -0.01 -0.03 12 6 0.00 0.10 -0.01 0.00 -0.11 0.01 0.00 -0.01 0.02 13 6 -0.00 0.00 -0.03 -0.00 0.13 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.10 -0.01 0.00 -0.11 -0.01 0.00 -0.01 -0.02 15 8 0.00 -0.01 0.02 0.00 -0.02 0.02 -0.00 -0.01 0.03 16 6 -0.00 0.02 -0.00 -0.00 0.02 0.00 -0.00 0.03 -0.09 17 6 0.00 0.02 0.01 -0.00 0.02 0.02 -0.00 -0.13 -0.03 18 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.00 0.12 0.06 19 6 0.00 0.00 -0.02 -0.00 -0.00 -0.01 0.00 0.03 -0.10 20 6 -0.00 0.00 0.02 -0.00 -0.00 0.02 0.00 -0.12 0.00 21 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.14 0.04 22 1 0.00 -0.04 0.01 0.00 -0.05 0.01 0.00 -0.34 0.17 23 1 -0.00 -0.04 -0.03 -0.00 -0.05 -0.03 -0.00 0.06 0.22 24 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 26 1 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.04 27 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 -0.04 0.02 28 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.04 0.02 29 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 30 1 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 -0.26 0.15 31 1 0.00 -0.06 -0.07 0.00 -0.07 -0.08 0.00 0.15 0.29 32 1 -0.01 0.48 -0.04 -0.03 0.42 -0.01 -0.02 0.03 0.01 33 1 0.01 0.48 -0.04 0.03 0.42 -0.01 0.02 0.03 0.01 34 1 -0.03 0.00 0.02 0.00 -0.32 -0.00 0.00 0.01 -0.00 35 1 0.03 -0.00 0.02 -0.00 -0.32 -0.00 -0.00 0.01 -0.00 36 1 -0.01 -0.48 -0.04 0.03 0.42 0.01 0.02 0.03 -0.01 37 1 0.01 -0.48 -0.04 -0.03 0.42 0.01 -0.02 0.03 -0.01 38 1 -0.00 0.04 0.01 0.00 -0.05 -0.01 0.00 -0.34 -0.17 39 1 0.00 0.04 -0.03 -0.00 -0.05 0.03 -0.00 0.06 -0.22 40 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.02 41 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.04 42 1 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.02 -0.04 -0.02 43 1 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.02 -0.04 -0.02 88 89 90 A1 B2 A1 Frequencies -- 1451.7434 1470.9103 1470.9181 Red. masses -- 3.1771 1.0596 1.0593 Frc consts -- 3.9452 1.3507 1.3504 IR Inten -- 0.2453 7.5533 18.4907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 -0.03 0.02 0.00 0.03 -0.02 2 6 0.00 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 3 6 -0.00 0.03 0.10 -0.00 0.00 -0.01 -0.00 -0.00 0.01 4 6 -0.00 -0.12 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 0.14 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.03 0.09 -0.00 0.01 0.00 0.00 -0.00 -0.00 7 6 0.00 -0.13 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 0.00 0.12 -0.06 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.26 -0.15 -0.00 0.01 0.00 0.00 -0.01 -0.00 10 1 -0.00 0.15 -0.29 -0.00 0.00 -0.01 -0.00 -0.00 0.01 11 8 -0.00 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 6 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 8 0.00 0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.03 0.09 -0.00 0.01 -0.00 -0.00 0.00 -0.00 17 6 -0.00 0.13 0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.12 -0.06 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 6 0.00 -0.03 0.10 -0.00 0.00 0.01 0.00 0.00 0.01 20 6 0.00 0.12 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 -0.00 -0.14 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.00 0.34 -0.17 0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 0.00 -0.06 -0.22 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 24 6 -0.00 0.03 0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 25 6 0.00 -0.01 0.01 0.00 -0.03 -0.02 -0.00 -0.03 -0.02 26 1 -0.00 0.02 -0.04 -0.00 0.13 -0.28 0.00 0.13 -0.28 27 1 0.02 0.04 -0.02 -0.26 0.16 0.33 -0.26 0.16 0.33 28 1 -0.02 0.04 -0.02 0.26 0.16 0.33 0.26 0.16 0.33 29 8 0.00 -0.01 -0.02 0.00 -0.00 -0.02 0.00 -0.00 -0.02 30 1 -0.00 0.26 -0.15 -0.00 0.01 -0.00 -0.00 0.01 -0.00 31 1 0.00 -0.15 -0.29 -0.00 0.00 0.01 0.00 0.00 0.01 32 1 0.02 -0.03 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 33 1 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 34 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 36 1 0.02 0.03 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 37 1 -0.02 0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.01 0.00 38 1 -0.00 -0.34 -0.17 0.00 -0.00 -0.00 0.00 0.00 0.00 39 1 -0.00 0.06 -0.22 -0.00 -0.01 0.01 0.00 0.01 -0.01 40 8 -0.00 0.01 -0.02 0.00 -0.00 0.02 -0.00 0.00 -0.02 41 1 0.00 -0.02 -0.04 -0.00 0.13 0.28 -0.00 -0.13 -0.28 42 1 -0.02 -0.04 -0.02 -0.26 0.16 -0.33 0.26 -0.16 0.33 43 1 0.02 -0.04 -0.02 0.26 0.16 -0.33 -0.26 -0.16 0.33 91 92 93 A2 B1 A1 Frequencies -- 1480.7469 1480.7485 1502.6846 Red. masses -- 1.0471 1.0471 1.0886 Frc consts -- 1.3527 1.3527 1.4483 IR Inten -- 0.0000 21.0722 1.3087 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 0.00 -0.04 -0.00 0.00 -0.00 0.00 0.00 2 6 0.01 -0.00 -0.00 -0.01 -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 0.01 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -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 -0.00 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 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 10 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 11 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 13 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.08 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.02 0.02 15 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 23 1 -0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 24 6 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 25 6 -0.04 0.00 0.00 -0.04 -0.00 -0.00 0.00 -0.00 0.00 26 1 0.51 -0.00 0.00 0.51 0.00 -0.00 -0.00 0.00 -0.00 27 1 0.04 -0.33 -0.07 0.04 -0.33 -0.07 -0.00 0.00 0.00 28 1 0.04 0.33 0.07 0.04 0.33 0.07 0.00 0.00 0.00 29 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 30 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 31 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 32 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.13 -0.03 -0.16 33 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.03 -0.16 34 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.40 -0.00 0.50 35 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.40 0.00 0.50 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.13 0.03 -0.16 37 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.13 0.03 -0.16 38 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.00 39 1 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 40 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 41 1 -0.51 0.00 0.00 0.51 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.04 0.33 -0.07 0.04 -0.33 0.07 0.00 -0.00 0.00 43 1 -0.04 -0.33 0.07 0.04 0.33 -0.07 -0.00 -0.00 0.00 94 95 96 B2 A1 B2 Frequencies -- 1513.9619 1525.1944 1542.5521 Red. masses -- 1.1223 1.1461 2.2951 Frc consts -- 1.5156 1.5708 3.2175 IR Inten -- 56.5065 6.5724 93.9786 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 0.01 0.00 2 6 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 -0.03 0.01 3 6 0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 0.10 -0.02 4 6 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.05 0.08 5 6 -0.00 -0.02 -0.01 -0.00 0.02 0.01 0.00 -0.07 -0.04 6 6 -0.00 0.02 -0.01 -0.00 -0.02 0.01 -0.00 0.11 -0.03 7 6 0.00 -0.01 0.02 -0.00 0.01 -0.02 -0.00 -0.04 0.08 8 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.08 -0.04 9 1 0.00 0.05 0.00 -0.00 -0.06 -0.00 -0.00 0.28 0.03 10 1 0.00 0.04 -0.04 0.00 -0.05 0.04 0.00 0.25 -0.22 11 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.03 0.00 12 6 -0.00 -0.01 0.06 -0.00 0.00 -0.05 -0.00 -0.01 -0.01 13 6 -0.00 0.00 0.00 0.00 -0.00 -0.04 0.00 0.02 0.00 14 6 -0.00 -0.01 -0.06 0.00 -0.00 -0.05 -0.00 -0.01 0.01 15 8 0.00 0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.03 -0.00 16 6 -0.00 0.02 0.01 0.00 0.02 0.01 -0.00 0.11 0.03 17 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 -0.00 -0.04 -0.08 18 6 0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.08 0.04 19 6 0.00 0.02 0.00 -0.00 0.02 0.00 0.00 0.10 0.02 20 6 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.05 -0.08 21 6 -0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 -0.07 0.04 22 1 0.00 0.06 -0.01 -0.00 0.07 -0.01 -0.00 0.27 -0.02 23 1 -0.00 0.04 0.03 -0.00 0.05 0.04 0.00 0.24 0.22 24 6 -0.00 -0.01 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.01 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 26 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 27 1 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 28 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 29 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 0.05 -0.00 0.00 0.06 -0.00 -0.00 0.28 -0.03 31 1 0.00 0.04 0.04 -0.00 0.05 0.04 0.00 0.25 0.22 32 1 -0.30 -0.00 0.39 -0.27 0.01 0.35 0.10 0.07 -0.14 33 1 0.30 -0.00 0.39 0.27 0.01 0.35 -0.10 0.07 -0.14 34 1 0.00 0.01 -0.00 -0.19 0.00 0.23 0.00 -0.03 -0.00 35 1 -0.00 0.01 -0.00 0.19 -0.00 0.23 -0.00 -0.03 -0.00 36 1 0.30 -0.00 -0.39 -0.27 -0.01 0.35 -0.10 0.07 0.14 37 1 -0.30 -0.00 -0.39 0.27 -0.01 0.35 0.10 0.07 0.14 38 1 0.00 0.06 0.01 -0.00 -0.07 -0.01 -0.00 0.27 0.02 39 1 -0.00 0.04 -0.03 0.00 -0.05 0.04 0.00 0.24 -0.22 40 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.01 43 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.01 97 98 99 A1 B2 A1 Frequencies -- 1544.0170 1604.9322 1605.2435 Red. masses -- 2.2141 6.5135 6.5399 Frc consts -- 3.1099 9.8850 9.9290 IR Inten -- 2.7347 3.1686 2.9197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.03 0.01 0.00 0.03 -0.04 -0.00 0.03 -0.04 3 6 0.00 0.10 -0.03 0.00 -0.06 -0.22 0.00 -0.07 -0.22 4 6 -0.00 -0.05 0.08 0.00 -0.06 0.18 -0.00 -0.05 0.18 5 6 0.00 -0.06 -0.04 0.00 -0.08 -0.14 0.00 -0.09 -0.14 6 6 0.00 0.11 -0.03 0.00 0.08 0.26 0.00 0.08 0.26 7 6 -0.00 -0.04 0.08 -0.00 0.01 -0.17 0.00 0.01 -0.17 8 6 -0.00 -0.08 -0.04 0.00 0.11 0.11 -0.00 0.12 0.11 9 1 0.00 0.27 0.03 0.00 -0.20 0.05 0.00 -0.21 0.05 10 1 -0.00 0.24 -0.21 -0.00 -0.23 0.07 -0.00 -0.23 0.07 11 8 -0.00 -0.03 0.00 -0.00 0.00 -0.03 -0.00 0.00 -0.03 12 6 0.00 -0.01 -0.02 -0.00 -0.02 0.01 0.00 -0.02 0.01 13 6 -0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 -0.00 0.01 -0.02 -0.00 -0.02 -0.01 -0.00 0.02 0.01 15 8 0.00 0.03 0.00 -0.00 0.00 0.03 0.00 -0.00 -0.03 16 6 -0.00 -0.11 -0.03 0.00 0.08 -0.26 -0.00 -0.08 0.26 17 6 0.00 0.04 0.08 -0.00 0.01 0.17 -0.00 -0.01 -0.17 18 6 0.00 0.08 -0.04 0.00 0.11 -0.11 0.00 -0.12 0.11 19 6 -0.00 -0.10 -0.03 0.00 -0.06 0.22 -0.00 0.07 -0.22 20 6 0.00 0.05 0.08 0.00 -0.06 -0.18 0.00 0.05 0.18 21 6 -0.00 0.06 -0.04 0.00 -0.08 0.14 -0.00 0.09 -0.14 22 1 0.00 -0.26 0.02 -0.00 0.18 0.09 -0.00 -0.18 -0.09 23 1 -0.00 -0.23 -0.21 0.00 0.27 0.16 -0.00 -0.27 -0.15 24 6 0.00 0.03 0.01 0.00 0.03 0.04 0.00 -0.03 -0.04 25 6 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.00 -0.00 -0.00 0.00 -0.01 0.03 -0.00 0.01 -0.03 27 1 -0.00 0.02 0.00 0.03 -0.01 -0.04 -0.03 0.01 0.04 28 1 0.00 0.02 0.00 -0.03 -0.01 -0.04 0.03 0.01 0.04 29 8 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 0.02 0.04 30 1 -0.00 -0.27 0.03 0.00 -0.20 -0.05 -0.00 0.21 0.05 31 1 0.00 -0.24 -0.21 -0.00 -0.23 -0.07 0.00 0.23 0.07 32 1 -0.13 -0.05 0.17 -0.01 0.04 0.00 0.01 -0.04 -0.00 33 1 0.13 -0.05 0.17 0.01 0.04 0.00 -0.01 -0.04 -0.00 34 1 -0.04 -0.00 0.05 0.00 -0.00 0.00 -0.01 -0.00 0.00 35 1 0.04 -0.00 0.05 -0.00 -0.00 -0.00 0.01 0.00 0.00 36 1 -0.13 0.05 0.17 0.01 0.04 -0.00 0.01 0.04 -0.00 37 1 0.13 0.05 0.17 -0.01 0.04 -0.00 -0.01 0.04 -0.00 38 1 -0.00 0.26 0.02 -0.00 0.18 -0.09 0.00 0.18 -0.09 39 1 0.00 0.23 -0.21 0.00 0.27 -0.16 0.00 0.27 -0.15 40 8 -0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.00 -0.02 0.04 41 1 0.00 0.00 -0.00 0.00 -0.01 -0.03 0.00 -0.01 -0.03 42 1 0.00 -0.02 0.00 0.03 -0.01 0.04 0.03 -0.01 0.04 43 1 -0.00 -0.02 0.00 -0.03 -0.01 0.04 -0.03 -0.01 0.04 100 101 102 B2 A1 B2 Frequencies -- 1635.7660 1638.9313 1730.7948 Red. masses -- 5.5367 5.5488 10.3301 Frc consts -- 8.7286 8.7816 18.2324 IR Inten -- 599.9939 65.3716 62.3687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.03 2 6 0.00 -0.02 0.07 -0.00 -0.02 0.07 -0.00 -0.08 0.50 3 6 0.00 0.12 -0.04 -0.00 0.12 -0.04 -0.00 -0.05 -0.07 4 6 0.00 -0.17 0.11 -0.00 -0.17 0.11 0.00 0.06 -0.01 5 6 -0.00 0.21 -0.01 -0.00 0.21 -0.01 0.00 -0.07 -0.01 6 6 0.00 -0.12 0.02 -0.00 -0.13 0.02 0.00 0.04 0.01 7 6 0.00 0.17 -0.09 -0.00 0.17 -0.09 -0.00 -0.04 -0.00 8 6 -0.00 -0.21 0.01 0.00 -0.20 0.01 0.00 0.07 0.04 9 1 0.00 0.25 0.11 0.00 0.24 0.11 -0.00 -0.11 0.01 10 1 0.00 -0.12 0.22 -0.00 -0.13 0.23 0.00 -0.03 -0.01 11 8 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 12 6 -0.00 0.02 0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 13 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.02 -0.01 0.00 -0.02 0.01 -0.00 -0.00 -0.00 15 8 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 16 6 0.00 -0.12 -0.02 0.00 0.13 0.02 0.00 0.04 -0.01 17 6 0.00 0.17 0.09 0.00 -0.17 -0.09 -0.00 -0.04 0.00 18 6 -0.00 -0.21 -0.01 -0.00 0.20 0.01 0.00 0.07 -0.04 19 6 0.00 0.12 0.04 0.00 -0.12 -0.04 -0.00 -0.05 0.07 20 6 0.00 -0.17 -0.11 0.00 0.17 0.11 0.00 0.06 0.01 21 6 -0.00 0.21 0.01 -0.00 -0.21 -0.01 0.00 -0.07 0.01 22 1 -0.00 -0.23 0.12 -0.00 0.23 -0.12 -0.00 0.07 -0.02 23 1 -0.00 0.14 0.23 -0.00 -0.13 -0.23 -0.00 -0.02 -0.08 24 6 0.00 -0.02 -0.07 0.00 0.02 0.07 -0.00 -0.08 -0.50 25 6 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.03 26 1 0.00 0.02 -0.03 0.00 -0.02 0.03 -0.00 0.11 -0.18 27 1 -0.01 -0.02 0.02 0.01 0.02 -0.02 -0.08 -0.03 0.13 28 1 0.01 -0.02 0.02 -0.01 0.02 -0.02 0.08 -0.03 0.13 29 8 -0.00 0.01 0.04 -0.00 -0.01 -0.04 0.00 0.06 0.32 30 1 0.00 0.25 -0.11 -0.00 -0.24 0.11 -0.00 -0.11 -0.01 31 1 0.00 -0.12 -0.22 0.00 0.13 0.23 0.00 -0.03 0.01 32 1 -0.04 -0.06 0.05 0.04 0.05 -0.05 -0.00 0.01 0.00 33 1 0.04 -0.06 0.05 -0.04 0.05 -0.05 0.00 0.01 0.00 34 1 0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 35 1 0.00 0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 36 1 0.04 -0.06 -0.05 0.04 -0.05 -0.05 0.00 0.01 -0.00 37 1 -0.04 -0.06 -0.05 -0.04 -0.05 -0.05 -0.00 0.01 -0.00 38 1 -0.00 -0.23 -0.12 0.00 -0.23 -0.12 -0.00 0.07 0.02 39 1 -0.00 0.14 -0.23 0.00 0.13 -0.23 -0.00 -0.02 0.08 40 8 -0.00 0.01 -0.04 0.00 0.01 -0.04 0.00 0.06 -0.32 41 1 0.00 0.02 0.03 -0.00 0.02 0.03 -0.00 0.11 0.18 42 1 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 -0.08 -0.03 -0.13 43 1 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.08 -0.03 -0.13 103 104 105 A1 B2 A1 Frequencies -- 1731.0026 2991.0992 2997.3213 Red. masses -- 10.3446 1.0539 1.0550 Frc consts -- 18.2625 5.5556 5.5846 IR Inten -- 355.2124 20.9988 32.9987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 -0.08 0.50 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.05 -0.07 0.00 0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 0.06 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.06 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.00 0.04 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 6 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 0.07 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.00 -0.11 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 11 8 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.01 0.05 -0.00 0.01 -0.05 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 14 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.01 -0.05 15 8 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 -0.04 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 -0.07 0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 -0.00 0.05 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.06 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.00 -0.06 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 1 -0.00 0.02 0.07 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 0.00 0.08 0.50 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 26 1 -0.00 -0.11 0.18 -0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.08 0.03 -0.13 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.08 0.03 -0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 8 -0.00 -0.06 -0.32 -0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.00 0.11 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 31 1 -0.00 0.03 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 32 1 0.00 -0.01 -0.00 0.41 0.02 0.28 0.41 0.02 0.28 33 1 -0.00 -0.01 -0.00 -0.41 0.02 0.28 -0.41 0.02 0.28 34 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.04 35 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.06 -0.00 -0.04 36 1 0.00 0.01 -0.00 -0.41 0.02 -0.28 0.41 -0.02 0.28 37 1 -0.00 0.01 -0.00 0.41 0.02 -0.28 -0.41 -0.02 0.28 38 1 0.00 0.06 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 0.00 -0.02 0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.00 40 8 0.00 0.06 -0.32 -0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 0.11 0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.08 -0.03 -0.13 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 1 0.08 -0.03 -0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 106 107 108 A2 B1 B2 Frequencies -- 3029.0701 3031.5820 3032.0533 Red. masses -- 1.1086 1.1070 1.0376 Frc consts -- 5.9928 5.9941 5.6200 IR Inten -- 0.0000 38.2582 0.0007 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 0.02 0.03 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 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 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 11 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 0.07 0.00 -0.00 -0.06 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.00 -0.00 0.03 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.07 -0.00 -0.00 -0.06 -0.00 -0.00 -0.00 0.00 -0.00 15 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 24 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.03 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.14 27 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.38 0.02 0.27 28 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.38 0.02 0.27 29 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.40 0.03 0.29 0.39 0.03 0.28 0.00 0.00 0.00 33 1 0.40 -0.03 -0.29 0.39 -0.03 -0.28 -0.00 0.00 0.00 34 1 0.00 0.01 0.00 -0.16 -0.00 -0.12 -0.00 0.00 -0.00 35 1 -0.00 -0.01 0.00 -0.16 -0.00 0.12 -0.00 0.00 0.00 36 1 -0.40 0.03 -0.29 0.39 -0.03 0.28 -0.00 0.00 -0.00 37 1 -0.40 -0.03 0.29 0.39 0.03 -0.28 0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 40 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.23 0.14 42 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.38 0.02 -0.27 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.38 0.02 -0.27 109 110 111 A1 A1 A2 Frequencies -- 3032.0541 3050.3399 3086.7848 Red. masses -- 1.0376 1.0585 1.0992 Frc consts -- 5.6200 5.8029 6.1707 IR Inten -- 6.3739 12.9484 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.03 0.00 -0.00 -0.00 -0.06 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 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 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.00 -0.00 14 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 15 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.00 0.02 -0.03 -0.00 0.00 -0.00 0.06 0.00 0.00 26 1 0.00 -0.23 -0.14 0.00 -0.00 -0.00 0.01 -0.00 -0.00 27 1 0.38 0.02 0.27 0.00 0.00 0.00 -0.40 -0.02 -0.30 28 1 -0.38 0.02 0.27 -0.00 0.00 0.00 -0.40 0.02 0.30 29 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 30 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 0.00 0.04 0.00 0.03 -0.00 -0.00 -0.00 33 1 -0.00 0.00 0.00 -0.04 0.00 0.03 -0.00 0.00 0.00 34 1 -0.00 0.00 -0.00 0.58 -0.00 0.40 -0.00 -0.00 -0.00 35 1 0.00 -0.00 -0.00 -0.58 0.00 0.40 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 0.04 -0.00 0.03 0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 -0.04 -0.00 0.03 0.00 0.00 -0.00 38 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 40 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 0.23 -0.14 -0.00 0.00 -0.00 -0.01 0.00 -0.00 42 1 -0.38 -0.02 0.27 -0.00 -0.00 0.00 0.40 0.02 -0.30 43 1 0.38 -0.02 0.27 0.00 -0.00 0.00 0.40 -0.02 0.30 112 113 114 B1 B1 B2 Frequencies -- 3086.7861 3095.7811 3139.2335 Red. masses -- 1.0992 1.1067 1.1010 Frc consts -- 6.1707 6.2490 6.3924 IR Inten -- 15.0670 26.3369 23.7642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.04 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 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 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.00 -0.09 0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 -0.00 15 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 24 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.04 26 1 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.56 0.33 27 1 0.40 0.02 0.30 0.00 0.00 0.00 0.15 0.00 0.10 28 1 0.40 -0.02 -0.30 0.00 -0.00 -0.00 -0.15 0.00 0.10 29 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 0.11 0.01 0.08 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 0.11 -0.01 -0.08 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 0.54 -0.00 0.40 0.00 0.00 0.00 35 1 -0.00 -0.00 0.00 0.54 -0.00 -0.40 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 0.11 -0.01 0.08 -0.00 -0.00 -0.00 37 1 -0.00 -0.00 0.00 0.11 0.01 -0.08 0.00 -0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 40 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.56 -0.33 42 1 0.40 0.02 -0.30 0.00 0.00 -0.00 0.15 0.00 -0.10 43 1 0.40 -0.02 0.30 0.00 -0.00 0.00 -0.15 0.00 -0.10 115 116 117 A1 B2 A1 Frequencies -- 3139.2451 3181.1657 3181.1796 Red. masses -- 1.1010 1.0873 1.0873 Frc consts -- 6.3925 6.4828 6.4829 IR Inten -- 2.9217 10.8475 0.0172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.05 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.03 0.03 5 6 0.00 0.00 -0.00 -0.00 -0.01 0.04 -0.00 0.01 -0.04 6 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 -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 1 0.00 0.00 -0.00 -0.00 0.01 -0.05 -0.00 -0.01 0.05 10 1 0.00 0.00 0.00 -0.00 0.03 0.03 0.00 -0.03 -0.03 11 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 15 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.03 0.03 -0.00 -0.03 0.03 21 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.04 0.00 -0.01 -0.04 22 1 -0.00 0.00 0.00 -0.00 0.11 0.47 0.00 0.11 0.47 23 1 -0.00 0.01 -0.01 0.00 0.37 -0.35 0.00 0.37 -0.35 24 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.56 0.33 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 27 1 0.15 0.00 0.10 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 28 1 -0.15 0.00 0.10 0.01 -0.00 -0.01 0.01 -0.00 -0.01 29 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.00 0.01 0.05 31 1 -0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.00 0.03 -0.03 32 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 36 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.11 -0.47 -0.00 -0.11 0.47 39 1 0.00 -0.01 -0.01 0.00 0.37 0.35 -0.00 -0.37 -0.35 40 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 1 -0.00 -0.56 0.33 -0.00 -0.01 0.01 -0.00 0.01 -0.01 42 1 -0.15 -0.00 0.10 -0.01 -0.00 0.01 0.01 0.00 -0.01 43 1 0.15 -0.00 0.10 0.01 -0.00 0.01 -0.01 0.00 -0.01 118 119 120 B2 A1 B2 Frequencies -- 3189.9893 3190.0074 3195.8201 Red. masses -- 1.0881 1.0881 1.0940 Frc consts -- 6.5239 6.5241 6.5830 IR Inten -- 0.3382 0.0055 0.7043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 5 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.04 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.02 0.02 0.00 0.02 0.02 -0.00 0.00 0.00 8 6 0.00 0.01 -0.05 -0.00 0.01 -0.05 -0.00 0.00 -0.00 9 1 0.00 -0.13 0.62 -0.00 -0.13 0.62 0.00 -0.00 0.02 10 1 -0.00 -0.22 -0.21 -0.00 -0.22 -0.21 0.00 -0.03 -0.03 11 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 0.00 0.02 -0.02 0.00 -0.02 0.02 -0.00 0.00 -0.00 18 6 0.00 0.01 0.05 0.00 -0.01 -0.05 -0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 -0.03 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 22 1 -0.00 0.00 0.02 0.00 -0.00 -0.02 -0.00 0.11 0.50 23 1 0.00 0.05 -0.05 0.00 -0.05 0.05 0.00 -0.35 0.33 24 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 1 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 0.01 0.00 0.00 28 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 29 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 1 0.00 -0.13 -0.62 0.00 0.13 0.62 0.00 -0.00 -0.02 31 1 -0.00 -0.22 0.21 0.00 0.22 -0.21 0.00 -0.03 0.03 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.11 -0.50 39 1 0.00 0.05 0.05 -0.00 0.05 0.05 0.00 -0.35 -0.33 40 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 43 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 121 122 123 A1 B2 A1 Frequencies -- 3195.8312 3206.5274 3206.5802 Red. masses -- 1.0940 1.0924 1.0924 Frc consts -- 6.5831 6.6177 6.6179 IR Inten -- 9.5577 21.9694 0.6854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.01 -0.04 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 -0.00 -0.04 -0.04 -0.00 -0.04 -0.04 8 6 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.03 9 1 -0.00 0.00 -0.02 0.00 -0.07 0.30 0.00 -0.07 0.30 10 1 0.00 0.03 0.03 -0.00 0.46 0.43 0.00 0.46 0.43 11 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.00 -0.00 -0.04 0.04 0.00 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.01 0.03 -0.00 -0.01 -0.03 19 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.00 0.03 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 6 0.00 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 0.00 0.11 0.50 0.00 0.00 0.01 0.00 -0.00 -0.01 23 1 -0.00 -0.35 0.33 0.00 -0.02 0.02 0.00 0.02 -0.02 24 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 27 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 28 1 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 29 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 0.00 -0.00 -0.02 0.00 -0.07 -0.30 -0.00 0.07 0.30 31 1 -0.00 -0.03 0.03 -0.00 0.46 -0.43 -0.00 -0.46 0.43 32 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 33 1 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 0.01 37 1 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 38 1 -0.00 -0.11 0.50 0.00 0.00 -0.01 -0.00 0.00 -0.01 39 1 0.00 0.35 0.33 0.00 -0.02 -0.02 -0.00 -0.02 -0.02 40 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 0.01 -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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Molecular mass: 312.13616 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1396.059242 35519.375393 36859.224836 X 0.000000 -0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06204 0.00244 0.00235 Rotational constants (GHZ): 1.29274 0.05081 0.04896 Zero-point vibrational energy 914825.2 (Joules/Mol) 218.64848 (Kcal/Mol) Warning -- explicit consideration of 35 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.41 22.96 34.52 40.40 85.78 (Kelvin) 85.83 116.03 126.82 127.93 173.28 186.93 198.42 206.02 211.31 211.35 247.31 305.72 412.10 416.44 417.86 439.04 539.56 595.20 614.13 614.17 633.72 666.49 727.24 728.53 750.24 776.29 842.49 860.38 862.10 862.41 931.94 934.44 1015.63 1027.39 1069.65 1070.25 1136.46 1182.52 1186.85 1215.42 1215.50 1216.59 1220.34 1307.31 1379.17 1379.57 1391.63 1391.63 1418.75 1418.96 1475.20 1475.55 1482.74 1506.87 1506.91 1529.07 1532.10 1572.16 1572.25 1595.42 1642.45 1643.07 1680.08 1714.94 1717.68 1772.98 1824.31 1838.51 1851.71 1857.44 1874.21 1892.39 1900.25 1918.24 1919.95 1924.93 1925.61 1995.88 1996.13 2045.35 2071.22 2088.40 2088.73 2116.31 2116.32 2130.46 2130.47 2162.03 2178.25 2194.41 2219.39 2221.50 2309.14 2309.59 2353.50 2358.06 2490.23 2490.53 4303.52 4312.48 4358.16 4361.77 4362.45 4362.45 4388.76 4441.19 4441.20 4454.14 4516.66 4516.67 4576.99 4577.01 4589.68 4589.71 4598.07 4598.09 4613.48 4613.55 Zero-point correction= 0.348439 (Hartree/Particle) Thermal correction to Energy= 0.370952 Thermal correction to Enthalpy= 0.371896 Thermal correction to Gibbs Free Energy= 0.292556 Sum of electronic and zero-point Energies= -1036.923539 Sum of electronic and thermal Energies= -1036.901026 Sum of electronic and thermal Enthalpies= -1036.900082 Sum of electronic and thermal Free Energies= -1036.979422 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 232.776 82.906 166.985 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.111 Rotational 0.889 2.981 34.479 Vibrational 230.998 76.944 89.395 Vibration 1 0.593 1.987 7.521 Vibration 2 0.593 1.986 7.083 Vibration 3 0.593 1.985 6.273 Vibration 4 0.593 1.984 5.961 Vibration 5 0.597 1.974 4.470 Vibration 6 0.597 1.974 4.469 Vibration 7 0.600 1.962 3.875 Vibration 8 0.601 1.958 3.701 Vibration 9 0.602 1.957 3.684 Vibration 10 0.609 1.932 3.093 Vibration 11 0.612 1.923 2.947 Vibration 12 0.614 1.915 2.833 Vibration 13 0.616 1.910 2.761 Vibration 14 0.617 1.906 2.712 Vibration 15 0.617 1.906 2.712 Vibration 16 0.626 1.877 2.415 Vibration 17 0.644 1.822 2.022 Vibration 18 0.684 1.699 1.495 Vibration 19 0.686 1.693 1.477 Vibration 20 0.686 1.692 1.471 Vibration 21 0.696 1.664 1.389 Vibration 22 0.746 1.523 1.059 Vibration 23 0.777 1.441 0.914 Vibration 24 0.789 1.412 0.869 Vibration 25 0.789 1.412 0.869 Vibration 26 0.800 1.382 0.825 Vibration 27 0.821 1.332 0.757 Vibration 28 0.861 1.238 0.645 Vibration 29 0.862 1.236 0.642 Vibration 30 0.876 1.203 0.607 Vibration 31 0.895 1.163 0.566 Vibration 32 0.943 1.063 0.475 Vibration 33 0.956 1.036 0.453 Vibration 34 0.957 1.034 0.451 Vibration 35 0.957 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.271492-134 -134.566244 -309.850227 Total V=0 0.506074D+26 25.704214 59.186141 Vib (Bot) 0.163687-149 -149.785987 -344.894981 Vib (Bot) 1 0.161930D+02 1.209327 2.784577 Vib (Bot) 2 0.129851D+02 1.113445 2.563801 Vib (Bot) 3 0.863283D+01 0.936153 2.155572 Vib (Bot) 4 0.737414D+01 0.867711 1.997979 Vib (Bot) 5 0.346363D+01 0.539531 1.242316 Vib (Bot) 6 0.346176D+01 0.539297 1.241776 Vib (Bot) 7 0.255352D+01 0.407140 0.937474 Vib (Bot) 8 0.233331D+01 0.367973 0.847289 Vib (Bot) 9 0.231270D+01 0.364120 0.838417 Vib (Bot) 10 0.169666D+01 0.229596 0.528664 Vib (Bot) 11 0.156911D+01 0.195655 0.450512 Vib (Bot) 12 0.147527D+01 0.168873 0.388843 Vib (Bot) 13 0.141876D+01 0.151910 0.349786 Vib (Bot) 14 0.138183D+01 0.140454 0.323407 Vib (Bot) 15 0.138157D+01 0.140374 0.323223 Vib (Bot) 16 0.117169D+01 0.068814 0.158449 Vib (Bot) 17 0.933775D+00 -0.029758 -0.068520 Vib (Bot) 18 0.668951D+00 -0.174606 -0.402045 Vib (Bot) 19 0.660908D+00 -0.179859 -0.414140 Vib (Bot) 20 0.658302D+00 -0.181575 -0.418091 Vib (Bot) 21 0.621412D+00 -0.206621 -0.475762 Vib (Bot) 22 0.483802D+00 -0.315332 -0.726079 Vib (Bot) 23 0.426491D+00 -0.370090 -0.852164 Vib (Bot) 24 0.409206D+00 -0.388058 -0.893536 Vib (Bot) 25 0.409176D+00 -0.388090 -0.893611 Vib (Bot) 26 0.392341D+00 -0.406336 -0.935623 Vib (Bot) 27 0.366194D+00 -0.436289 -1.004592 Vib (Bot) 28 0.323581D+00 -0.490017 -1.128306 Vib (Bot) 29 0.322747D+00 -0.491138 -1.130888 Vib (Bot) 30 0.309145D+00 -0.509838 -1.173946 Vib (Bot) 31 0.293767D+00 -0.531997 -1.224967 Vib (Bot) 32 0.258782D+00 -0.587065 -1.351768 Vib (Bot) 33 0.250214D+00 -0.601688 -1.385438 Vib (Bot) 34 0.249411D+00 -0.603085 -1.388655 Vib (Bot) 35 0.249268D+00 -0.603334 -1.389228 Vib (V=0) 0.305120D+11 10.484471 24.141387 Vib (V=0) 1 0.167007D+02 1.222734 2.815450 Vib (V=0) 2 0.134947D+02 1.130164 2.602298 Vib (V=0) 3 0.914730D+01 0.961293 2.213459 Vib (V=0) 4 0.789107D+01 0.897136 2.065732 Vib (V=0) 5 0.399953D+01 0.602009 1.386177 Vib (V=0) 6 0.399768D+01 0.601808 1.385714 Vib (V=0) 7 0.310201D+01 0.491644 1.132052 Vib (V=0) 8 0.288628D+01 0.460339 1.059970 Vib (V=0) 9 0.286613D+01 0.457297 1.052964 Vib (V=0) 10 0.226880D+01 0.355797 0.819253 Vib (V=0) 11 0.214685D+01 0.331802 0.764003 Vib (V=0) 12 0.205770D+01 0.313382 0.721589 Vib (V=0) 13 0.200429D+01 0.301961 0.695291 Vib (V=0) 14 0.196951D+01 0.294357 0.677783 Vib (V=0) 15 0.196927D+01 0.294305 0.677661 Vib (V=0) 16 0.177392D+01 0.248933 0.573190 Vib (V=0) 17 0.155921D+01 0.192906 0.444182 Vib (V=0) 18 0.133516D+01 0.125534 0.289052 Vib (V=0) 19 0.132873D+01 0.123438 0.284227 Vib (V=0) 20 0.132666D+01 0.122759 0.282662 Vib (V=0) 21 0.129759D+01 0.113138 0.260510 Vib (V=0) 22 0.119575D+01 0.077639 0.178772 Vib (V=0) 23 0.115719D+01 0.063404 0.145992 Vib (V=0) 24 0.114610D+01 0.059224 0.136368 Vib (V=0) 25 0.114608D+01 0.059216 0.136351 Vib (V=0) 26 0.113556D+01 0.055209 0.127123 Vib (V=0) 27 0.111976D+01 0.049124 0.113111 Vib (V=0) 28 0.109557D+01 0.039640 0.091276 Vib (V=0) 29 0.109512D+01 0.039461 0.090862 Vib (V=0) 30 0.108785D+01 0.036570 0.084205 Vib (V=0) 31 0.107991D+01 0.033389 0.076881 Vib (V=0) 32 0.106300D+01 0.026533 0.061095 Vib (V=0) 33 0.105911D+01 0.024942 0.057432 Vib (V=0) 34 0.105875D+01 0.024795 0.057092 Vib (V=0) 35 0.105869D+01 0.024769 0.057032 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.216755D+09 8.335970 19.194280 Rotational 0.765197D+07 6.883773 15.850474 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000873 -0.000000000 0.000001654 2 6 0.000007310 0.000000000 -0.000010299 3 6 -0.000007046 -0.000000000 0.000027948 4 6 0.000022168 0.000000000 -0.000001523 5 6 -0.000011858 0.000000000 -0.000011044 6 6 -0.000014873 -0.000000000 0.000003946 7 6 0.000013206 0.000000000 -0.000003549 8 6 0.000000601 0.000000000 -0.000021266 9 1 0.000004219 -0.000000000 0.000003115 10 1 -0.000003116 -0.000000000 0.000000500 11 8 0.000009324 0.000000000 -0.000034327 12 6 -0.000009919 -0.000000000 0.000028341 13 6 -0.000001559 -0.000000000 0.000001102 14 6 -0.000030026 -0.000000000 -0.000000095 15 8 0.000035471 0.000000000 0.000002652 16 6 -0.000008678 -0.000000000 0.000012707 17 6 0.000007747 0.000000000 -0.000011268 18 6 0.000020250 -0.000000000 0.000006522 19 6 -0.000028699 -0.000000000 -0.000002673 20 6 0.000008825 0.000000000 -0.000020393 21 6 0.000006460 -0.000000000 0.000014861 22 1 -0.000002510 0.000000000 0.000000563 23 1 -0.000007523 -0.000000000 0.000001631 24 6 0.000012147 0.000000000 -0.000003459 25 6 -0.000001268 -0.000000000 -0.000001374 26 1 -0.000002244 0.000000000 -0.000001149 27 1 -0.000000763 -0.000000380 0.000001360 28 1 -0.000000763 0.000000380 0.000001360 29 8 -0.000002275 -0.000000000 0.000004230 30 1 -0.000001530 0.000000000 -0.000005016 31 1 -0.000001510 -0.000000000 0.000002771 32 1 0.000001033 -0.000002028 -0.000002452 33 1 0.000001033 0.000002028 -0.000002452 34 1 -0.000003462 0.000001830 0.000002448 35 1 -0.000003462 -0.000001830 0.000002448 36 1 0.000002657 -0.000002028 -0.000000157 37 1 0.000002657 0.000002028 -0.000000157 38 1 -0.000001367 -0.000000000 0.000002179 39 1 -0.000004045 -0.000000000 0.000006549 40 8 -0.000004746 -0.000000000 0.000000735 41 1 0.000000335 0.000000000 0.000002499 42 1 -0.000001537 0.000000380 0.000000266 43 1 -0.000001537 -0.000000380 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035471 RMS 0.000008784 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032751 RMS 0.000004903 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00028 0.00130 0.00130 0.00227 0.00323 Eigenvalues --- 0.00395 0.00460 0.00462 0.01232 0.01306 Eigenvalues --- 0.01450 0.01471 0.01690 0.01739 0.01744 Eigenvalues --- 0.01750 0.02059 0.02065 0.02173 0.02176 Eigenvalues --- 0.02375 0.02379 0.02765 0.02765 0.02820 Eigenvalues --- 0.02822 0.03187 0.03188 0.03436 0.03556 Eigenvalues --- 0.03556 0.03866 0.04779 0.04820 0.05511 Eigenvalues --- 0.05511 0.05552 0.05553 0.05851 0.06416 Eigenvalues --- 0.06628 0.09924 0.10067 0.10275 0.11039 Eigenvalues --- 0.11041 0.11220 0.11222 0.11768 0.11769 Eigenvalues --- 0.11987 0.11989 0.12514 0.12516 0.13041 Eigenvalues --- 0.13046 0.13074 0.13075 0.13598 0.14611 Eigenvalues --- 0.15865 0.17561 0.17571 0.19207 0.19256 Eigenvalues --- 0.19309 0.19507 0.19965 0.19968 0.21197 Eigenvalues --- 0.21229 0.21761 0.21809 0.22504 0.24389 Eigenvalues --- 0.25044 0.25086 0.27115 0.27178 0.28478 Eigenvalues --- 0.29915 0.30666 0.31340 0.31402 0.31754 Eigenvalues --- 0.31903 0.32122 0.32905 0.32936 0.33150 Eigenvalues --- 0.33182 0.33208 0.33208 0.33304 0.33993 Eigenvalues --- 0.34055 0.34096 0.34734 0.34814 0.35022 Eigenvalues --- 0.35555 0.35955 0.36073 0.36247 0.36311 Eigenvalues --- 0.36332 0.36726 0.36741 0.37046 0.39168 Eigenvalues --- 0.39431 0.41430 0.41458 0.44422 0.44463 Eigenvalues --- 0.45689 0.45706 0.49281 0.49351 0.52704 Eigenvalues --- 0.52837 0.79991 0.80029 Angle between quadratic step and forces= 34.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004545 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.72D-07 for atom 28. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86682 -0.00000 0.00000 -0.00002 -0.00002 2.86681 R2 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R3 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R4 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R5 2.81870 0.00000 0.00000 0.00000 0.00000 2.81870 R6 2.30110 0.00000 0.00000 0.00001 0.00001 2.30111 R7 2.64950 0.00001 0.00000 0.00003 0.00003 2.64954 R8 2.63905 -0.00002 0.00000 -0.00006 -0.00006 2.63899 R9 2.61198 -0.00002 0.00000 -0.00005 -0.00005 2.61194 R10 2.04548 -0.00001 0.00000 -0.00002 -0.00002 2.04546 R11 2.64285 0.00000 0.00000 0.00002 0.00002 2.64287 R12 2.04586 -0.00000 0.00000 -0.00000 -0.00000 2.04586 R13 2.64293 -0.00001 0.00000 -0.00004 -0.00004 2.64289 R14 2.56851 0.00000 0.00000 0.00001 0.00001 2.56852 R15 2.62056 -0.00000 0.00000 0.00001 0.00001 2.62057 R16 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R17 2.04585 -0.00000 0.00000 -0.00001 -0.00001 2.04584 R18 2.69683 0.00003 0.00000 0.00012 0.00012 2.69695 R19 2.87131 -0.00000 0.00000 -0.00001 -0.00001 2.87130 R20 2.07128 -0.00000 0.00000 -0.00002 -0.00002 2.07126 R21 2.07128 -0.00000 0.00000 -0.00002 -0.00002 2.07126 R22 2.87131 -0.00000 0.00000 -0.00001 -0.00001 2.87130 R23 2.06409 -0.00000 0.00000 -0.00001 -0.00001 2.06407 R24 2.06409 -0.00000 0.00000 -0.00001 -0.00001 2.06407 R25 2.69683 0.00003 0.00000 0.00012 0.00012 2.69695 R26 2.07128 -0.00000 0.00000 -0.00002 -0.00002 2.07126 R27 2.07128 -0.00000 0.00000 -0.00002 -0.00002 2.07126 R28 2.56851 0.00000 0.00000 0.00001 0.00001 2.56852 R29 2.64293 -0.00001 0.00000 -0.00004 -0.00004 2.64289 R30 2.64285 0.00000 0.00000 0.00002 0.00002 2.64287 R31 2.62056 -0.00000 0.00000 0.00001 0.00001 2.62057 R32 2.04243 0.00000 0.00000 0.00000 0.00000 2.04243 R33 2.63905 -0.00002 0.00000 -0.00006 -0.00006 2.63899 R34 2.04585 -0.00000 0.00000 -0.00001 -0.00001 2.04584 R35 2.64950 0.00001 0.00000 0.00003 0.00003 2.64954 R36 2.81870 0.00000 0.00000 0.00000 0.00000 2.81870 R37 2.61198 -0.00002 0.00000 -0.00005 -0.00005 2.61194 R38 2.04548 -0.00001 0.00000 -0.00002 -0.00002 2.04546 R39 2.04586 -0.00000 0.00000 -0.00000 -0.00000 2.04586 R40 2.86682 -0.00000 0.00000 -0.00002 -0.00002 2.86681 R41 2.30110 0.00000 0.00000 0.00001 0.00001 2.30111 R42 2.05561 -0.00000 0.00000 -0.00000 -0.00000 2.05561 R43 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R44 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 A1 1.89675 -0.00000 0.00000 -0.00004 -0.00004 1.89672 A2 1.93715 0.00000 0.00000 0.00001 0.00001 1.93716 A3 1.93715 0.00000 0.00000 0.00001 0.00001 1.93716 A4 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90872 A5 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90872 A6 1.87507 0.00000 0.00000 0.00002 0.00002 1.87509 A7 2.07533 0.00001 0.00000 0.00003 0.00003 2.07536 A8 2.09847 -0.00000 0.00000 -0.00002 -0.00002 2.09845 A9 2.10939 -0.00000 0.00000 -0.00001 -0.00001 2.10938 A10 2.14742 -0.00000 0.00000 -0.00003 -0.00003 2.14739 A11 2.07331 0.00000 0.00000 0.00002 0.00002 2.07334 A12 2.06245 0.00000 0.00000 0.00000 0.00000 2.06246 A13 2.11279 -0.00000 0.00000 -0.00001 -0.00001 2.11278 A14 2.10045 -0.00000 0.00000 -0.00003 -0.00003 2.10041 A15 2.06995 0.00000 0.00000 0.00004 0.00004 2.06999 A16 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09506 A17 2.11703 0.00000 0.00000 0.00002 0.00002 2.11705 A18 2.07110 -0.00000 0.00000 -0.00002 -0.00002 2.07108 A19 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A20 2.01943 0.00000 0.00000 -0.00001 -0.00001 2.01942 A21 2.17417 -0.00000 0.00000 0.00000 0.00000 2.17418 A22 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A23 2.11331 0.00000 0.00000 0.00004 0.00004 2.11335 A24 2.08432 -0.00000 0.00000 -0.00004 -0.00004 2.08428 A25 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A26 2.06309 0.00000 0.00000 0.00004 0.00004 2.06314 A27 2.09916 -0.00000 0.00000 -0.00005 -0.00005 2.09911 A28 2.07800 -0.00001 0.00000 -0.00006 -0.00006 2.07793 A29 1.87238 -0.00000 0.00000 -0.00003 -0.00003 1.87235 A30 1.91375 0.00000 0.00000 -0.00002 -0.00002 1.91374 A31 1.91375 0.00000 0.00000 -0.00002 -0.00002 1.91374 A32 1.93765 -0.00000 0.00000 0.00001 0.00001 1.93766 A33 1.93765 -0.00000 0.00000 0.00001 0.00001 1.93766 A34 1.88871 0.00000 0.00000 0.00003 0.00003 1.88874 A35 1.94860 0.00001 0.00000 0.00006 0.00006 1.94865 A36 1.90994 -0.00000 0.00000 -0.00002 -0.00002 1.90992 A37 1.90994 -0.00000 0.00000 -0.00002 -0.00002 1.90992 A38 1.90994 -0.00000 0.00000 -0.00002 -0.00002 1.90992 A39 1.90994 -0.00000 0.00000 -0.00002 -0.00002 1.90992 A40 1.87398 0.00000 0.00000 0.00002 0.00002 1.87400 A41 1.87238 -0.00000 0.00000 -0.00003 -0.00003 1.87235 A42 1.93765 -0.00000 0.00000 0.00001 0.00001 1.93766 A43 1.93765 -0.00000 0.00000 0.00001 0.00001 1.93766 A44 1.91375 0.00000 0.00000 -0.00002 -0.00002 1.91374 A45 1.91375 0.00000 0.00000 -0.00002 -0.00002 1.91374 A46 1.88871 0.00000 0.00000 0.00003 0.00003 1.88874 A47 2.07800 -0.00001 0.00000 -0.00006 -0.00006 2.07793 A48 2.17417 -0.00000 0.00000 0.00000 0.00000 2.17418 A49 2.01943 0.00000 0.00000 -0.00001 -0.00001 2.01942 A50 2.08958 0.00000 0.00000 0.00000 0.00000 2.08958 A51 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A52 2.11331 0.00000 0.00000 0.00004 0.00004 2.11335 A53 2.08432 -0.00000 0.00000 -0.00004 -0.00004 2.08428 A54 2.12094 0.00000 0.00000 0.00000 0.00000 2.12094 A55 2.09916 -0.00000 0.00000 -0.00005 -0.00005 2.09911 A56 2.06309 0.00000 0.00000 0.00004 0.00004 2.06314 A57 2.06245 0.00000 0.00000 0.00000 0.00000 2.06246 A58 2.07331 0.00000 0.00000 0.00002 0.00002 2.07334 A59 2.14742 -0.00000 0.00000 -0.00003 -0.00003 2.14739 A60 2.11279 -0.00000 0.00000 -0.00001 -0.00001 2.11278 A61 2.10045 -0.00000 0.00000 -0.00003 -0.00003 2.10041 A62 2.06995 0.00000 0.00000 0.00004 0.00004 2.06999 A63 2.09505 -0.00000 0.00000 0.00000 0.00000 2.09506 A64 2.07110 -0.00000 0.00000 -0.00002 -0.00002 2.07108 A65 2.11703 0.00000 0.00000 0.00002 0.00002 2.11705 A66 2.07533 0.00001 0.00000 0.00003 0.00003 2.07536 A67 2.10939 -0.00000 0.00000 -0.00001 -0.00001 2.10938 A68 2.09847 -0.00000 0.00000 -0.00002 -0.00002 2.09845 A69 1.89675 -0.00000 0.00000 -0.00004 -0.00004 1.89672 A70 1.93715 0.00000 0.00000 0.00001 0.00001 1.93716 A71 1.93715 0.00000 0.00000 0.00001 0.00001 1.93716 A72 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90872 A73 1.90873 0.00000 0.00000 -0.00000 -0.00000 1.90872 A74 1.87507 0.00000 0.00000 0.00002 0.00002 1.87509 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04197 -0.00000 0.00000 -0.00002 -0.00002 -1.04199 D4 2.09963 -0.00000 0.00000 -0.00002 -0.00002 2.09961 D5 1.04197 0.00000 0.00000 0.00002 0.00002 1.04199 D6 -2.09963 0.00000 0.00000 0.00002 0.00002 -2.09961 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D11 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D12 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3.14159 0.00000 0.00000 -0.00000 0.00000 -3.14159 D50 -1.05089 0.00000 0.00000 -0.00003 -0.00003 -1.05092 D51 1.05089 -0.00000 0.00000 0.00003 0.00003 1.05092 D52 1.02449 -0.00000 0.00000 -0.00000 -0.00000 1.02449 D53 3.11519 -0.00000 0.00000 -0.00003 -0.00003 3.11516 D54 -1.06622 -0.00000 0.00000 0.00003 0.00003 -1.06619 D55 -1.02449 0.00000 0.00000 0.00000 0.00000 -1.02449 D56 1.06622 0.00000 0.00000 -0.00003 -0.00003 1.06619 D57 -3.11519 0.00000 0.00000 0.00003 0.00003 -3.11516 D58 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D59 1.03569 0.00000 0.00000 0.00001 0.00001 1.03570 D60 -1.03569 -0.00000 0.00000 -0.00001 -0.00001 -1.03570 D61 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D62 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D63 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D64 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D65 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D66 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D67 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D68 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D69 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D70 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D71 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D72 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D73 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D74 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D76 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D77 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D78 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D79 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D80 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D81 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D82 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D83 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D84 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D85 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D86 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D89 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D90 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D91 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D92 -1.04197 -0.00000 0.00000 -0.00002 -0.00002 -1.04199 D93 1.04197 0.00000 0.00000 0.00002 0.00002 1.04199 D94 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D95 2.09963 -0.00000 0.00000 -0.00002 -0.00002 2.09961 D96 -2.09963 0.00000 0.00000 0.00002 0.00002 -2.09961 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.007589D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 -DE/DX = 0.0 ! ! R2 R(1,41) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,42) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,43) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4916 -DE/DX = 0.0 ! ! R6 R(2,40) 1.2177 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4021 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3965 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3822 -DE/DX = 0.0 ! ! R10 R(4,39) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3985 -DE/DX = 0.0 ! ! R12 R(5,38) 1.0826 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3986 -DE/DX = 0.0 ! ! R14 R(6,11) 1.3592 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3867 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R18 R(11,12) 1.4271 -DE/DX = 0.0 ! ! R19 R(12,13) 1.5194 -DE/DX = 0.0 ! ! R20 R(12,36) 1.0961 -DE/DX = 0.0 ! ! R21 R(12,37) 1.0961 -DE/DX = 0.0 ! ! R22 R(13,14) 1.5194 -DE/DX = 0.0 ! ! R23 R(13,34) 1.0923 -DE/DX = 0.0 ! ! R24 R(13,35) 1.0923 -DE/DX = 0.0 ! ! R25 R(14,15) 1.4271 -DE/DX = 0.0 ! ! R26 R(14,32) 1.0961 -DE/DX = 0.0 ! ! R27 R(14,33) 1.0961 -DE/DX = 0.0 ! ! R28 R(15,16) 1.3592 -DE/DX = 0.0 ! ! R29 R(16,17) 1.3986 -DE/DX = 0.0 ! ! R30 R(16,21) 1.3985 -DE/DX = 0.0 ! ! R31 R(17,18) 1.3867 -DE/DX = 0.0 ! ! R32 R(17,31) 1.0808 -DE/DX = 0.0 ! ! R33 R(18,19) 1.3965 -DE/DX = 0.0 ! ! R34 R(18,30) 1.0826 -DE/DX = 0.0 ! ! R35 R(19,20) 1.4021 -DE/DX = 0.0 ! ! R36 R(19,24) 1.4916 -DE/DX = 0.0 ! ! R37 R(20,21) 1.3822 -DE/DX = 0.0 ! ! R38 R(20,23) 1.0824 -DE/DX = 0.0 ! ! R39 R(21,22) 1.0826 -DE/DX = 0.0 ! ! R40 R(24,25) 1.5171 -DE/DX = 0.0 ! ! R41 R(24,29) 1.2177 -DE/DX = 0.0 ! ! R42 R(25,26) 1.0878 -DE/DX = 0.0 ! ! R43 R(25,27) 1.0932 -DE/DX = 0.0 ! ! R44 R(25,28) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,41) 108.6759 -DE/DX = 0.0 ! ! A2 A(2,1,42) 110.9906 -DE/DX = 0.0 ! ! A3 A(2,1,43) 110.9906 -DE/DX = 0.0 ! ! A4 A(41,1,42) 109.3619 -DE/DX = 0.0 ! ! A5 A(41,1,43) 109.3619 -DE/DX = 0.0 ! ! A6 A(42,1,43) 107.4336 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9075 -DE/DX = 0.0 ! ! A8 A(1,2,40) 120.2333 -DE/DX = 0.0 ! ! A9 A(3,2,40) 120.8592 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.038 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.7922 -DE/DX = 0.0 ! ! A12 A(4,3,8) 118.1698 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.0541 -DE/DX = 0.0 ! ! A14 A(3,4,39) 120.3467 -DE/DX = 0.0 ! ! A15 A(5,4,39) 118.5992 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0378 -DE/DX = 0.0 ! ! A17 A(4,5,38) 121.2967 -DE/DX = 0.0 ! ! A18 A(6,5,38) 118.6655 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.7242 -DE/DX = 0.0 ! ! A20 A(5,6,11) 115.7048 -DE/DX = 0.0 ! ! A21 A(7,6,11) 124.571 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.4934 -DE/DX = 0.0 ! ! A23 A(6,7,10) 121.0839 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.4226 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.5206 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.2064 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.2729 -DE/DX = 0.0 ! ! A28 A(6,11,12) 119.0605 -DE/DX = 0.0 ! ! A29 A(11,12,13) 107.2794 -DE/DX = 0.0 ! ! A30 A(11,12,36) 109.65 -DE/DX = 0.0 ! ! A31 A(11,12,37) 109.65 -DE/DX = 0.0 ! ! A32 A(13,12,36) 111.0191 -DE/DX = 0.0 ! ! A33 A(13,12,37) 111.0191 -DE/DX = 0.0 ! ! A34 A(36,12,37) 108.215 -DE/DX = 0.0 ! ! A35 A(12,13,14) 111.6463 -DE/DX = 0.0 ! ! A36 A(12,13,34) 109.4313 -DE/DX = 0.0 ! ! A37 A(12,13,35) 109.4313 -DE/DX = 0.0 ! ! A38 A(14,13,34) 109.4313 -DE/DX = 0.0 ! ! A39 A(14,13,35) 109.4313 -DE/DX = 0.0 ! ! A40 A(34,13,35) 107.3712 -DE/DX = 0.0 ! ! A41 A(13,14,15) 107.2794 -DE/DX = 0.0 ! ! A42 A(13,14,32) 111.0191 -DE/DX = 0.0 ! ! A43 A(13,14,33) 111.0191 -DE/DX = 0.0 ! ! A44 A(15,14,32) 109.65 -DE/DX = 0.0 ! ! A45 A(15,14,33) 109.65 -DE/DX = 0.0 ! ! A46 A(32,14,33) 108.215 -DE/DX = 0.0 ! ! A47 A(14,15,16) 119.0605 -DE/DX = 0.0 ! ! A48 A(15,16,17) 124.571 -DE/DX = 0.0 ! ! A49 A(15,16,21) 115.7048 -DE/DX = 0.0 ! ! A50 A(17,16,21) 119.7242 -DE/DX = 0.0 ! ! A51 A(16,17,18) 119.4934 -DE/DX = 0.0 ! ! A52 A(16,17,31) 121.0839 -DE/DX = 0.0 ! ! A53 A(18,17,31) 119.4226 -DE/DX = 0.0 ! ! A54 A(17,18,19) 121.5206 -DE/DX = 0.0 ! ! A55 A(17,18,30) 120.2729 -DE/DX = 0.0 ! ! A56 A(19,18,30) 118.2064 -DE/DX = 0.0 ! ! A57 A(18,19,20) 118.1698 -DE/DX = 0.0 ! ! A58 A(18,19,24) 118.7922 -DE/DX = 0.0 ! ! A59 A(20,19,24) 123.038 -DE/DX = 0.0 ! ! A60 A(19,20,21) 121.0541 -DE/DX = 0.0 ! ! A61 A(19,20,23) 120.3467 -DE/DX = 0.0 ! ! A62 A(21,20,23) 118.5992 -DE/DX = 0.0 ! ! A63 A(16,21,20) 120.0378 -DE/DX = 0.0 ! ! A64 A(16,21,22) 118.6655 -DE/DX = 0.0 ! ! A65 A(20,21,22) 121.2967 -DE/DX = 0.0 ! ! A66 A(19,24,25) 118.9075 -DE/DX = 0.0 ! ! A67 A(19,24,29) 120.8592 -DE/DX = 0.0 ! ! A68 A(25,24,29) 120.2333 -DE/DX = 0.0 ! ! A69 A(24,25,26) 108.6759 -DE/DX = 0.0 ! ! A70 A(24,25,27) 110.9906 -DE/DX = 0.0 ! ! A71 A(24,25,28) 110.9906 -DE/DX = 0.0 ! ! A72 A(26,25,27) 109.3619 -DE/DX = 0.0 ! ! A73 A(26,25,28) 109.3619 -DE/DX = 0.0 ! ! A74 A(27,25,28) 107.4336 -DE/DX = 0.0 ! ! D1 D(41,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(41,1,2,40) 0.0 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) -59.7002 -DE/DX = 0.0 ! ! D4 D(42,1,2,40) 120.2998 -DE/DX = 0.0 ! ! D5 D(43,1,2,3) 59.7002 -DE/DX = 0.0 ! ! D6 D(43,1,2,40) -120.2998 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(40,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(40,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,39) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,39) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,38) 180.0 -DE/DX = 0.0 ! ! D21 D(39,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(39,4,5,38) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -180.0 -DE/DX = 0.0 ! ! D25 D(38,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(38,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,11,12) 180.0 -DE/DX = 0.0 ! ! D32 D(7,6,11,12) 0.0 -DE/DX = 0.0 ! ! D33 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D34 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D35 D(10,7,8,3) -180.0 -DE/DX = 0.0 ! ! D36 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! ! D37 D(6,11,12,13) 180.0 -DE/DX = 0.0 ! ! D38 D(6,11,12,36) -59.3406 -DE/DX = 0.0 ! ! D39 D(6,11,12,37) 59.3406 -DE/DX = 0.0 ! ! D40 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D41 D(11,12,13,34) -58.6988 -DE/DX = 0.0 ! ! D42 D(11,12,13,35) 58.6988 -DE/DX = 0.0 ! ! D43 D(36,12,13,14) 60.2115 -DE/DX = 0.0 ! ! D44 D(36,12,13,34) -178.4873 -DE/DX = 0.0 ! ! D45 D(36,12,13,35) -61.0897 -DE/DX = 0.0 ! ! D46 D(37,12,13,14) -60.2115 -DE/DX = 0.0 ! ! D47 D(37,12,13,34) 61.0897 -DE/DX = 0.0 ! ! D48 D(37,12,13,35) 178.4873 -DE/DX = 0.0 ! ! D49 D(12,13,14,15) -180.0 -DE/DX = 0.0 ! ! D50 D(12,13,14,32) -60.2115 -DE/DX = 0.0 ! ! D51 D(12,13,14,33) 60.2115 -DE/DX = 0.0 ! ! D52 D(34,13,14,15) 58.6988 -DE/DX = 0.0 ! ! D53 D(34,13,14,32) 178.4873 -DE/DX = 0.0 ! ! D54 D(34,13,14,33) -61.0897 -DE/DX = 0.0 ! ! D55 D(35,13,14,15) -58.6988 -DE/DX = 0.0 ! ! D56 D(35,13,14,32) 61.0897 -DE/DX = 0.0 ! ! D57 D(35,13,14,33) -178.4873 -DE/DX = 0.0 ! ! D58 D(13,14,15,16) 180.0 -DE/DX = 0.0 ! ! D59 D(32,14,15,16) 59.3406 -DE/DX = 0.0 ! ! D60 D(33,14,15,16) -59.3406 -DE/DX = 0.0 ! ! D61 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D62 D(14,15,16,21) 180.0 -DE/DX = 0.0 ! ! D63 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D64 D(15,16,17,31) 0.0 -DE/DX = 0.0 ! ! D65 D(21,16,17,18) 0.0 -DE/DX = 0.0 ! ! D66 D(21,16,17,31) 180.0 -DE/DX = 0.0 ! ! D67 D(15,16,21,20) 180.0 -DE/DX = 0.0 ! ! D68 D(15,16,21,22) 0.0 -DE/DX = 0.0 ! ! D69 D(17,16,21,20) 0.0 -DE/DX = 0.0 ! ! D70 D(17,16,21,22) 180.0 -DE/DX = 0.0 ! ! D71 D(16,17,18,19) 0.0 -DE/DX = 0.0 ! ! D72 D(16,17,18,30) 180.0 -DE/DX = 0.0 ! ! D73 D(31,17,18,19) 180.0 -DE/DX = 0.0 ! ! D74 D(31,17,18,30) 0.0 -DE/DX = 0.0 ! ! D75 D(17,18,19,20) 0.0 -DE/DX = 0.0 ! ! D76 D(17,18,19,24) 180.0 -DE/DX = 0.0 ! ! D77 D(30,18,19,20) 180.0 -DE/DX = 0.0 ! ! D78 D(30,18,19,24) 0.0 -DE/DX = 0.0 ! ! D79 D(18,19,20,21) 0.0 -DE/DX = 0.0 ! ! D80 D(18,19,20,23) 180.0 -DE/DX = 0.0 ! ! D81 D(24,19,20,21) 180.0 -DE/DX = 0.0 ! ! D82 D(24,19,20,23) 0.0 -DE/DX = 0.0 ! ! D83 D(18,19,24,25) -180.0 -DE/DX = 0.0 ! ! D84 D(18,19,24,29) 0.0 -DE/DX = 0.0 ! ! D85 D(20,19,24,25) 0.0 -DE/DX = 0.0 ! ! D86 D(20,19,24,29) -180.0 -DE/DX = 0.0 ! ! D87 D(19,20,21,16) 0.0 -DE/DX = 0.0 ! ! D88 D(19,20,21,22) 180.0 -DE/DX = 0.0 ! ! D89 D(23,20,21,16) 180.0 -DE/DX = 0.0 ! ! D90 D(23,20,21,22) 0.0 -DE/DX = 0.0 ! ! D91 D(19,24,25,26) -180.0 -DE/DX = 0.0 ! ! D92 D(19,24,25,27) -59.7002 -DE/DX = 0.0 ! ! D93 D(19,24,25,28) 59.7002 -DE/DX = 0.0 ! ! D94 D(29,24,25,26) 0.0 -DE/DX = 0.0 ! ! D95 D(29,24,25,27) 120.2998 -DE/DX = 0.0 ! ! D96 D(29,24,25,28) -120.2998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.171025D+01 0.434703D+01 0.145001D+02 x 0.139642D+01 0.354934D+01 0.118393D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.987416D+00 -0.250976D+01 -0.837166D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.256313D+03 0.379816D+02 0.422602D+02 aniso 0.222938D+03 0.330361D+02 0.367576D+02 xx 0.287205D+03 0.425593D+02 0.473536D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.140645D+03 0.208414D+02 0.231892D+02 zx 0.762036D+02 0.112922D+02 0.125643D+02 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.341089D+03 0.505441D+02 0.562379D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.45872079 -0.00000006 0.70040960 6 2.62083235 -0.00000005 -1.18212843 6 5.26875498 -0.00000004 -0.21592345 6 5.86437607 -0.00000004 2.36576380 6 8.34763459 -0.00000003 3.17562996 6 10.31475333 -0.00000002 1.41066798 6 9.75735136 -0.00000002 -1.17281206 6 7.25559104 -0.00000003 -1.95289313 1 6.79694855 -0.00000003 -3.94666832 1 11.24477179 -0.00000002 -2.57248834 8 12.68953111 -0.00000001 2.38927317 6 14.79880721 -0.00000000 0.70884861 6 17.17426287 0.00000001 2.32180471 6 19.54971852 0.00000001 0.70884861 8 21.65899463 0.00000002 2.38927317 6 24.03377240 0.00000003 1.41066798 6 24.59117438 0.00000003 -1.17281206 6 27.09293470 0.00000004 -1.95289313 6 29.07977076 0.00000005 -0.21592345 6 28.48414967 0.00000005 2.36576380 6 26.00089115 0.00000004 3.17562996 1 25.53253506 0.00000004 5.16716167 1 29.97186540 0.00000005 3.76958269 6 31.72769338 0.00000006 -1.18212843 6 33.88980495 0.00000007 0.70040960 1 35.66500594 0.00000008 -0.33602636 1 33.80891604 1.66521246 1.92019866 1 33.80891605 -1.66521232 1.92019866 8 32.15937353 0.00000006 -3.44237769 1 27.55157719 0.00000004 -3.94666832 1 23.10375394 0.00000003 -2.57248834 1 19.62476219 -1.67798191 -0.50315243 1 19.62476217 1.67798194 -0.50315243 1 17.17426286 1.66319918 3.54418912 1 17.17426287 -1.66319917 3.54418912 1 14.72376356 -1.67798193 -0.50315243 1 14.72376355 1.67798192 -0.50315243 1 8.81599067 -0.00000003 5.16716167 1 4.37666034 -0.00000004 3.76958269 8 2.18915220 -0.00000005 -3.44237769 1 -1.31648020 -0.00000007 -0.33602636 1 0.53960970 -1.66521245 1.92019866 1 0.53960969 1.66521233 1.92019866 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.171025D+01 0.434703D+01 0.145001D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.171025D+01 0.434703D+01 0.145001D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.256313D+03 0.379816D+02 0.422602D+02 aniso 0.222938D+03 0.330361D+02 0.367576D+02 xx 0.394973D+03 0.585289D+02 0.651222D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.140645D+03 0.208414D+02 0.231892D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.233321D+03 0.345745D+02 0.384694D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C19H20O4\CESCHWARZ\09-O ct-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C19H20O4\\0,1\C,0.4427755968,0.0000000339,-0.015789439 2\C,0.2899544244,0.0000000129,1.4935512532\C,1.5164188669,0.0000000053 ,2.3424473152\C,2.8138665675,0.0000000166,1.8110394881\C,3.922473203,0 .0000000089,2.6365536325\C,3.7608789498,-0.0000000104,4.0257216029\C,2 .4743333669,-0.000000022,4.574190548\C,1.3729433339,-0.000000014,3.731 5823444\H,0.371365398,-0.0000000228,4.142555455\H,2.3240108934,-0.0000 00037,5.6444922978\O,4.909249791,-0.0000000166,4.7528110712\C,4.827613 7411,-0.0000000363,6.1775732437\C,6.2502765646,-0.000000039,6.71114832 99\C,6.2791150429,-0.0000000595,8.2303060651\O,7.6496057188,-0.0000000 605,8.62825958\C,7.9523219664,-0.0000000776,9.9533171475\C,7.006371960 9,-0.0000000946,10.9834609761\C,7.433660586,-0.0000001111,12.302730857 7\C,8.79117483,-0.0000001112,12.6305058343\C,9.7246734984,-0.000000094 1,11.5843963513\C,9.3159068411,-0.0000000774,10.2640206112\H,10.033298 2649,-0.0000000641,9.4532033759\H,10.7857512779,-0.0000000936,11.79830 01487\C,9.1827002353,-0.0000001295,14.0697929529\C,10.6566606786,-0.00 00001297,14.4288253304\H,10.7512068418,-0.0000001441,15.5124914202\H,1 1.1589834031,-0.8811925694,14.0212048437\H,11.1589833975,0.8811923242, 14.0212048676\O,8.3379983927,-0.0000001441,14.9468623151\H,6.712332111 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 11 hours 37 minutes 32.4 seconds. Elapsed time: 0 days 1 hours 56 minutes 20.0 seconds. File lengths (MBytes): RWF= 1083 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 9 21:03:54 2019.