Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199566/Gau-601304.inp" -scrdir="/scratch/webmo-1704971/199566/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 601305. 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 18-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; ------------------------------------------------------- C18H12O3 Diels-Alder adduct anthracene maleic anhydride ------------------------------------------------------- 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 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 C 3 B11 2 A10 7 D9 0 C 12 B12 3 A11 2 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 1 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 17 A19 18 D18 0 H 15 B21 16 A20 17 D19 0 H 12 B22 3 A21 2 D20 0 C 12 B23 3 A22 2 D21 0 C 1 B24 2 A23 3 D22 0 C 25 B25 1 A24 2 D23 0 O 26 B26 25 A25 1 D24 0 O 26 B27 25 A26 1 D25 0 C 28 B28 26 A27 25 D26 0 O 29 B29 28 A28 26 D27 0 H 25 B30 1 A29 2 D28 0 H 24 B31 12 A30 3 D29 0 H 1 B32 2 A31 3 D30 0 Variables: B1 1.5149 B2 1.34462 B3 1.34135 B4 1.34261 B5 1.34363 B6 1.34135 B7 1.10288 B8 1.10379 B9 1.10379 B10 1.10288 B11 1.5149 B12 1.51558 B13 1.51558 B14 1.34131 B15 1.34268 B16 1.34335 B17 1.34131 B18 1.10288 B19 1.10381 B20 1.10381 B21 1.10288 B22 1.11573 B23 1.54354 B24 1.54354 B25 1.51403 B26 1.21189 B27 1.36282 B28 1.36282 B29 1.21189 B30 1.11716 B31 1.11716 B32 1.11573 A1 114.74052 A2 120.30006 A3 119.4067 A4 120.29321 A5 120.30006 A6 120.22764 A7 119.8082 A8 119.89845 A9 120.3654 A10 114.74052 A11 104.40694 A12 104.40694 A13 124.99698 A14 119.40792 A15 120.30349 A16 120.2885 A17 120.25106 A18 119.82251 A19 119.87391 A20 120.341 A21 113.49602 A22 106.23746 A23 106.23746 A24 113.48923 A25 126.031 A26 108.84313 A27 112.4231 A28 125.11342 A29 110.39004 A30 110.39004 A31 113.49602 D1 179.44603 D2 0.0654 D3 -0.0654 D4 0. D5 179.74666 D6 179.93291 D7 179.86739 D8 179.7464 D9 -179.44603 D10 -53.58303 D11 53.58303 D12 126.7739 D13 179.753 D14 -0.11088 D15 -179.67729 D16 179.8441 D17 179.99993 D18 179.889 D19 179.84404 D20 -177.602 D21 57.89058 D22 -57.89058 D23 -60.86702 D24 -50.18851 D25 128.57675 D26 -15.59977 D27 -163.17955 D28 178.41872 D29 -178.41872 D30 177.602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5149 estimate D2E/DX2 ! ! R2 R(1,14) 1.5156 estimate D2E/DX2 ! ! R3 R(1,25) 1.5435 estimate D2E/DX2 ! ! R4 R(1,33) 1.1157 estimate D2E/DX2 ! ! R5 R(2,3) 1.3446 estimate D2E/DX2 ! ! R6 R(2,7) 1.3414 estimate D2E/DX2 ! ! R7 R(3,4) 1.3414 estimate D2E/DX2 ! ! R8 R(3,12) 1.5149 estimate D2E/DX2 ! ! R9 R(4,5) 1.3426 estimate D2E/DX2 ! ! R10 R(4,11) 1.1029 estimate D2E/DX2 ! ! R11 R(5,6) 1.3436 estimate D2E/DX2 ! ! R12 R(5,10) 1.1038 estimate D2E/DX2 ! ! R13 R(6,7) 1.3426 estimate D2E/DX2 ! ! R14 R(6,9) 1.1038 estimate D2E/DX2 ! ! R15 R(7,8) 1.1029 estimate D2E/DX2 ! ! R16 R(12,13) 1.5156 estimate D2E/DX2 ! ! R17 R(12,23) 1.1157 estimate D2E/DX2 ! ! R18 R(12,24) 1.5435 estimate D2E/DX2 ! ! R19 R(13,14) 1.3453 estimate D2E/DX2 ! ! R20 R(13,18) 1.3413 estimate D2E/DX2 ! ! R21 R(14,15) 1.3413 estimate D2E/DX2 ! ! R22 R(15,16) 1.3427 estimate D2E/DX2 ! ! R23 R(15,22) 1.1029 estimate D2E/DX2 ! ! R24 R(16,17) 1.3434 estimate D2E/DX2 ! ! R25 R(16,21) 1.1038 estimate D2E/DX2 ! ! R26 R(17,18) 1.3427 estimate D2E/DX2 ! ! R27 R(17,20) 1.1038 estimate D2E/DX2 ! ! R28 R(18,19) 1.1029 estimate D2E/DX2 ! ! R29 R(24,25) 1.543 estimate D2E/DX2 ! ! R30 R(24,29) 1.514 estimate D2E/DX2 ! ! R31 R(24,32) 1.1172 estimate D2E/DX2 ! ! R32 R(25,26) 1.514 estimate D2E/DX2 ! ! R33 R(25,31) 1.1172 estimate D2E/DX2 ! ! R34 R(26,27) 1.2119 estimate D2E/DX2 ! ! R35 R(26,28) 1.3628 estimate D2E/DX2 ! ! R36 R(28,29) 1.3628 estimate D2E/DX2 ! ! R37 R(29,30) 1.2119 estimate D2E/DX2 ! ! A1 A(2,1,14) 104.4069 estimate D2E/DX2 ! ! A2 A(2,1,25) 106.2375 estimate D2E/DX2 ! ! A3 A(2,1,33) 113.496 estimate D2E/DX2 ! ! A4 A(14,1,25) 105.7146 estimate D2E/DX2 ! ! A5 A(14,1,33) 113.4376 estimate D2E/DX2 ! ! A6 A(25,1,33) 112.789 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.7405 estimate D2E/DX2 ! ! A8 A(1,2,7) 124.9569 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.3001 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.3001 estimate D2E/DX2 ! ! A11 A(2,3,12) 114.7405 estimate D2E/DX2 ! ! A12 A(4,3,12) 124.9569 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.4067 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.2276 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.3654 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.2932 estimate D2E/DX2 ! ! A17 A(4,5,10) 119.8082 estimate D2E/DX2 ! ! A18 A(6,5,10) 119.8985 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.2932 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.8985 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.8082 estimate D2E/DX2 ! ! A22 A(2,7,6) 119.4067 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.2276 estimate D2E/DX2 ! ! A24 A(6,7,8) 120.3654 estimate D2E/DX2 ! ! A25 A(3,12,13) 104.4069 estimate D2E/DX2 ! ! A26 A(3,12,23) 113.496 estimate D2E/DX2 ! ! A27 A(3,12,24) 106.2375 estimate D2E/DX2 ! ! A28 A(13,12,23) 113.4376 estimate D2E/DX2 ! ! A29 A(13,12,24) 105.7146 estimate D2E/DX2 ! ! A30 A(23,12,24) 112.789 estimate D2E/DX2 ! ! A31 A(12,13,14) 114.7136 estimate D2E/DX2 ! ! A32 A(12,13,18) 124.997 estimate D2E/DX2 ! ! A33 A(14,13,18) 120.2885 estimate D2E/DX2 ! ! A34 A(1,14,13) 114.7136 estimate D2E/DX2 ! ! A35 A(1,14,15) 124.997 estimate D2E/DX2 ! ! A36 A(13,14,15) 120.2885 estimate D2E/DX2 ! ! A37 A(14,15,16) 119.4079 estimate D2E/DX2 ! ! A38 A(14,15,22) 120.2511 estimate D2E/DX2 ! ! A39 A(16,15,22) 120.341 estimate D2E/DX2 ! ! A40 A(15,16,17) 120.3035 estimate D2E/DX2 ! ! A41 A(15,16,21) 119.8225 estimate D2E/DX2 ! ! A42 A(17,16,21) 119.8739 estimate D2E/DX2 ! ! A43 A(16,17,18) 120.3035 estimate D2E/DX2 ! ! A44 A(16,17,20) 119.8739 estimate D2E/DX2 ! ! A45 A(18,17,20) 119.8225 estimate D2E/DX2 ! ! A46 A(13,18,17) 119.4079 estimate D2E/DX2 ! ! A47 A(13,18,19) 120.2511 estimate D2E/DX2 ! ! A48 A(17,18,19) 120.341 estimate D2E/DX2 ! ! A49 A(12,24,25) 110.2715 estimate D2E/DX2 ! ! A50 A(12,24,29) 113.4892 estimate D2E/DX2 ! ! A51 A(12,24,32) 110.39 estimate D2E/DX2 ! ! A52 A(25,24,29) 103.7986 estimate D2E/DX2 ! ! A53 A(25,24,32) 111.2454 estimate D2E/DX2 ! ! A54 A(29,24,32) 107.4705 estimate D2E/DX2 ! ! A55 A(1,25,24) 110.2715 estimate D2E/DX2 ! ! A56 A(1,25,26) 113.4892 estimate D2E/DX2 ! ! A57 A(1,25,31) 110.39 estimate D2E/DX2 ! ! A58 A(24,25,26) 103.7986 estimate D2E/DX2 ! ! A59 A(24,25,31) 111.2454 estimate D2E/DX2 ! ! A60 A(26,25,31) 107.4705 estimate D2E/DX2 ! ! A61 A(25,26,27) 126.031 estimate D2E/DX2 ! ! A62 A(25,26,28) 108.8431 estimate D2E/DX2 ! ! A63 A(27,26,28) 125.1134 estimate D2E/DX2 ! ! A64 A(26,28,29) 112.4231 estimate D2E/DX2 ! ! A65 A(24,29,28) 108.8431 estimate D2E/DX2 ! ! A66 A(24,29,30) 126.031 estimate D2E/DX2 ! ! A67 A(28,29,30) 125.1134 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 53.583 estimate D2E/DX2 ! ! D2 D(14,1,2,7) -127.0006 estimate D2E/DX2 ! ! D3 D(25,1,2,3) -57.8906 estimate D2E/DX2 ! ! D4 D(25,1,2,7) 121.5258 estimate D2E/DX2 ! ! D5 D(33,1,2,3) 177.602 estimate D2E/DX2 ! ! D6 D(33,1,2,7) -2.9816 estimate D2E/DX2 ! ! D7 D(2,1,14,13) -53.5663 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 126.7739 estimate D2E/DX2 ! ! D9 D(25,1,14,13) 58.2842 estimate D2E/DX2 ! ! D10 D(25,1,14,15) -121.3756 estimate D2E/DX2 ! ! D11 D(33,1,14,13) -177.6228 estimate D2E/DX2 ! ! D12 D(33,1,14,15) 2.7174 estimate D2E/DX2 ! ! D13 D(2,1,25,24) 55.093 estimate D2E/DX2 ! ! D14 D(2,1,25,26) -60.867 estimate D2E/DX2 ! ! D15 D(2,1,25,31) 178.4187 estimate D2E/DX2 ! ! D16 D(14,1,25,24) -55.4646 estimate D2E/DX2 ! ! D17 D(14,1,25,26) -171.4247 estimate D2E/DX2 ! ! D18 D(14,1,25,31) 67.8611 estimate D2E/DX2 ! ! D19 D(33,1,25,24) -179.9635 estimate D2E/DX2 ! ! D20 D(33,1,25,26) 64.0764 estimate D2E/DX2 ! ! D21 D(33,1,25,31) -56.6378 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 179.446 estimate D2E/DX2 ! ! D23 D(1,2,3,12) 0.0 estimate D2E/DX2 ! ! D24 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D25 D(7,2,3,12) -179.446 estimate D2E/DX2 ! ! D26 D(1,2,7,6) -179.4515 estimate D2E/DX2 ! ! D27 D(1,2,7,8) 0.3605 estimate D2E/DX2 ! ! D28 D(3,2,7,6) -0.0654 estimate D2E/DX2 ! ! D29 D(3,2,7,8) 179.7467 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 0.0654 estimate D2E/DX2 ! ! D31 D(2,3,4,11) -179.7467 estimate D2E/DX2 ! ! D32 D(12,3,4,5) 179.4515 estimate D2E/DX2 ! ! D33 D(12,3,4,11) -0.3605 estimate D2E/DX2 ! ! D34 D(2,3,12,13) -53.583 estimate D2E/DX2 ! ! D35 D(2,3,12,23) -177.602 estimate D2E/DX2 ! ! D36 D(2,3,12,24) 57.8906 estimate D2E/DX2 ! ! D37 D(4,3,12,13) 127.0006 estimate D2E/DX2 ! ! D38 D(4,3,12,23) 2.9816 estimate D2E/DX2 ! ! D39 D(4,3,12,24) -121.5258 estimate D2E/DX2 ! ! D40 D(3,4,5,6) -0.0654 estimate D2E/DX2 ! ! D41 D(3,4,5,10) -179.9329 estimate D2E/DX2 ! ! D42 D(11,4,5,6) 179.7464 estimate D2E/DX2 ! ! D43 D(11,4,5,10) -0.1211 estimate D2E/DX2 ! ! D44 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D45 D(4,5,6,9) -179.8674 estimate D2E/DX2 ! ! D46 D(10,5,6,7) 179.8674 estimate D2E/DX2 ! ! D47 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D48 D(5,6,7,2) 0.0654 estimate D2E/DX2 ! ! D49 D(5,6,7,8) -179.7464 estimate D2E/DX2 ! ! D50 D(9,6,7,2) 179.9329 estimate D2E/DX2 ! ! D51 D(9,6,7,8) 0.1211 estimate D2E/DX2 ! ! D52 D(3,12,13,14) 53.5663 estimate D2E/DX2 ! ! D53 D(3,12,13,18) -126.7739 estimate D2E/DX2 ! ! D54 D(23,12,13,14) 177.6228 estimate D2E/DX2 ! ! D55 D(23,12,13,18) -2.7174 estimate D2E/DX2 ! ! D56 D(24,12,13,14) -58.2842 estimate D2E/DX2 ! ! D57 D(24,12,13,18) 121.3756 estimate D2E/DX2 ! ! D58 D(3,12,24,25) -55.093 estimate D2E/DX2 ! ! D59 D(3,12,24,29) 60.867 estimate D2E/DX2 ! ! D60 D(3,12,24,32) -178.4187 estimate D2E/DX2 ! ! D61 D(13,12,24,25) 55.4646 estimate D2E/DX2 ! ! D62 D(13,12,24,29) 171.4247 estimate D2E/DX2 ! ! D63 D(13,12,24,32) -67.8611 estimate D2E/DX2 ! ! D64 D(23,12,24,25) 179.9635 estimate D2E/DX2 ! ! D65 D(23,12,24,29) -64.0764 estimate D2E/DX2 ! ! D66 D(23,12,24,32) 56.6378 estimate D2E/DX2 ! ! D67 D(12,13,14,1) 0.0 estimate D2E/DX2 ! ! D68 D(12,13,14,15) 179.6773 estimate D2E/DX2 ! ! D69 D(18,13,14,1) -179.6773 estimate D2E/DX2 ! ! D70 D(18,13,14,15) 0.0 estimate D2E/DX2 ! ! D71 D(12,13,18,17) -179.753 estimate D2E/DX2 ! ! D72 D(12,13,18,19) 0.202 estimate D2E/DX2 ! ! D73 D(14,13,18,17) -0.1109 estimate D2E/DX2 ! ! D74 D(14,13,18,19) 179.8441 estimate D2E/DX2 ! ! D75 D(1,14,15,16) 179.753 estimate D2E/DX2 ! ! D76 D(1,14,15,22) -0.202 estimate D2E/DX2 ! ! D77 D(13,14,15,16) 0.1109 estimate D2E/DX2 ! ! D78 D(13,14,15,22) -179.8441 estimate D2E/DX2 ! ! D79 D(14,15,16,17) -0.1109 estimate D2E/DX2 ! ! D80 D(14,15,16,21) -179.9999 estimate D2E/DX2 ! ! D81 D(22,15,16,17) 179.844 estimate D2E/DX2 ! ! D82 D(22,15,16,21) -0.045 estimate D2E/DX2 ! ! D83 D(15,16,17,18) 0.0 estimate D2E/DX2 ! ! D84 D(15,16,17,20) -179.889 estimate D2E/DX2 ! ! D85 D(21,16,17,18) 179.889 estimate D2E/DX2 ! ! D86 D(21,16,17,20) 0.0 estimate D2E/DX2 ! ! D87 D(16,17,18,13) 0.1109 estimate D2E/DX2 ! ! D88 D(16,17,18,19) -179.844 estimate D2E/DX2 ! ! D89 D(20,17,18,13) 179.9999 estimate D2E/DX2 ! ! D90 D(20,17,18,19) 0.045 estimate D2E/DX2 ! ! D91 D(12,24,25,1) 0.0 estimate D2E/DX2 ! ! D92 D(12,24,25,26) 121.886 estimate D2E/DX2 ! ! D93 D(12,24,25,31) -122.8263 estimate D2E/DX2 ! ! D94 D(29,24,25,1) -121.886 estimate D2E/DX2 ! ! D95 D(29,24,25,26) 0.0 estimate D2E/DX2 ! ! D96 D(29,24,25,31) 115.2876 estimate D2E/DX2 ! ! D97 D(32,24,25,1) 122.8263 estimate D2E/DX2 ! ! D98 D(32,24,25,26) -115.2876 estimate D2E/DX2 ! ! D99 D(32,24,25,31) 0.0 estimate D2E/DX2 ! ! D100 D(12,24,29,28) -128.5767 estimate D2E/DX2 ! ! D101 D(12,24,29,30) 50.1885 estimate D2E/DX2 ! ! D102 D(25,24,29,28) -8.8586 estimate D2E/DX2 ! ! D103 D(25,24,29,30) 169.9067 estimate D2E/DX2 ! ! D104 D(32,24,29,28) 109.0767 estimate D2E/DX2 ! ! D105 D(32,24,29,30) -72.158 estimate D2E/DX2 ! ! D106 D(1,25,26,27) -50.1885 estimate D2E/DX2 ! ! D107 D(1,25,26,28) 128.5767 estimate D2E/DX2 ! ! D108 D(24,25,26,27) -169.9067 estimate D2E/DX2 ! ! D109 D(24,25,26,28) 8.8586 estimate D2E/DX2 ! ! D110 D(31,25,26,27) 72.158 estimate D2E/DX2 ! ! D111 D(31,25,26,28) -109.0767 estimate D2E/DX2 ! ! D112 D(25,26,28,29) -15.5998 estimate D2E/DX2 ! ! D113 D(27,26,28,29) 163.1796 estimate D2E/DX2 ! ! D114 D(26,28,29,24) 15.5998 estimate D2E/DX2 ! ! D115 D(26,28,29,30) -163.1796 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= 198 maximum allowed number of steps= 198. 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 1.514900 3 6 0 1.221204 0.000000 2.077638 4 6 0 1.351177 0.011197 3.412634 5 6 0 0.250937 0.021071 4.182039 6 6 0 -0.969365 0.021071 3.619717 7 6 0 -1.099296 0.011197 2.283442 8 1 0 -2.100337 0.015397 1.820582 9 1 0 -1.869503 0.031435 4.258456 10 1 0 0.350192 0.031435 5.281305 11 1 0 2.353415 0.015397 3.872897 12 6 0 2.372817 0.000000 1.093408 13 6 0 2.093301 -1.181258 0.185955 14 6 0 0.871439 -1.181258 -0.377086 15 6 0 0.508357 -2.171636 -1.205595 16 6 0 1.374392 -3.164051 -1.466167 17 6 0 2.594442 -3.164051 -0.903960 18 6 0 2.959020 -2.171636 -0.076316 19 1 0 3.961437 -2.169678 0.383573 20 1 0 3.301461 -3.982500 -1.124559 21 1 0 1.082739 -3.982500 -2.146959 22 1 0 -0.492516 -2.169678 -1.668834 23 1 0 3.375172 -0.042812 1.581567 24 6 0 2.189135 1.255279 0.214176 25 6 0 0.787722 1.255279 -0.431603 26 6 0 0.168791 2.550850 0.048702 27 8 0 -0.991448 2.876857 -0.078693 28 8 0 1.125965 3.289245 0.677873 29 6 0 2.226131 2.550850 0.996735 30 8 0 3.076782 2.876857 1.795971 31 1 0 0.855257 1.308535 -1.545444 32 1 0 2.991989 1.308535 -0.560826 33 1 0 -1.022324 -0.042812 -0.444824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514900 0.000000 3 C 2.409962 1.344623 0.000000 4 C 3.670405 2.329635 1.341355 0.000000 5 C 4.189614 2.679001 2.317405 1.342613 0.000000 6 C 3.747328 2.317405 2.679001 2.329785 1.343631 7 C 2.534302 1.341355 2.329635 2.698127 2.329785 8 H 2.779599 2.122521 3.331508 3.800999 3.332417 9 H 4.650858 3.320110 3.782780 3.329956 2.121842 10 H 5.292996 3.782780 3.320110 2.119979 1.103786 11 H 4.531901 3.331508 2.122521 1.102879 2.125092 12 C 2.612623 2.409962 1.514900 2.534302 3.747328 13 C 2.410780 2.746521 2.394658 3.519113 4.561643 14 C 1.515576 2.394658 2.746521 4.001759 4.755654 15 C 2.535329 3.517887 4.000472 5.177176 5.822443 16 C 3.748308 4.559268 4.753234 5.821120 6.580986 17 C 4.190405 4.753234 4.559268 5.500990 6.442391 18 C 3.671189 4.000472 3.517887 4.418449 5.502297 19 H 4.532947 4.656220 3.884100 4.554655 5.744174 20 H 5.293825 5.807469 5.517413 6.351326 7.313977 21 H 4.652103 5.517413 5.807469 6.850602 7.535031 22 H 2.781201 3.884100 4.656220 5.828956 6.291647 23 H 3.727596 3.376102 2.210769 2.729886 4.065388 24 C 2.532569 2.838999 2.446447 3.532711 4.585174 25 C 1.543539 2.446447 2.838999 4.079629 4.805944 26 C 2.556892 2.947043 3.425053 4.377661 4.846753 27 O 3.043923 3.434940 4.221599 5.088149 5.277582 28 O 3.542096 3.575968 3.575968 4.274954 4.870916 29 C 3.529302 3.425053 2.947043 3.612748 4.521873 30 O 4.579127 4.221599 3.434940 3.715282 4.672712 31 H 2.198210 3.436486 3.869484 5.148938 5.901427 32 H 3.313426 3.869484 3.436486 4.490405 5.627229 33 H 1.115728 2.210769 3.376102 4.529504 4.799286 6 7 8 9 10 6 C 0.000000 7 C 1.342613 0.000000 8 H 2.125092 1.102879 0.000000 9 H 1.103786 2.119979 2.448831 0.000000 10 H 2.121842 3.329956 4.240513 2.444027 0.000000 11 H 3.332417 3.800999 4.903866 4.240513 2.448831 12 C 4.189614 3.670405 4.531901 5.292996 4.650858 13 C 4.755654 4.001759 4.657316 5.810311 5.520113 14 C 4.561643 3.519113 3.884994 5.520113 5.810311 15 C 5.502297 4.418449 4.554794 6.353236 6.852621 16 C 6.442391 5.500990 5.743287 7.314731 7.535813 17 C 6.580986 5.821120 6.290705 7.535813 7.314731 18 C 5.822443 5.177176 5.829102 6.852621 6.353236 19 H 6.291647 5.828956 6.601867 7.338902 6.470994 20 H 7.535031 6.850602 7.337333 8.475105 8.115217 21 H 7.313977 6.351326 6.469663 8.115217 8.475105 22 H 5.744174 4.554655 4.419917 6.470994 7.338902 23 H 4.799286 4.529504 5.481033 5.888792 4.779547 24 C 4.805944 4.079629 4.745252 5.858885 5.527684 25 C 4.585174 3.532711 3.866591 5.527684 5.858885 26 C 4.521873 3.612748 3.836278 5.312639 5.810378 27 O 4.672712 3.715282 3.608993 5.261014 6.214982 28 O 4.870916 4.274954 4.736337 5.692691 5.692691 29 C 4.846753 4.377661 5.081886 5.810378 5.312639 30 O 5.277582 5.088149 5.915329 6.214982 5.261014 31 H 5.627229 4.490405 4.662390 6.537627 6.963518 32 H 5.901427 5.148938 5.768457 6.963518 6.537627 33 H 4.065388 2.729886 2.509495 4.779547 5.888792 11 12 13 14 15 11 H 0.000000 12 C 2.779599 0.000000 13 C 3.884994 1.515576 0.000000 14 C 4.657316 2.410780 1.345349 0.000000 15 C 5.829102 3.671189 2.330088 1.341307 0.000000 16 C 6.290705 4.190405 2.679142 2.317439 1.342684 17 C 5.743287 3.748308 2.317439 2.679142 2.329725 18 C 4.554794 2.535329 1.341307 2.330088 2.698337 19 H 4.419917 2.781201 2.122724 3.332216 3.801213 20 H 6.469663 4.652103 3.320249 3.782946 3.329748 21 H 7.337333 5.293825 3.782946 3.320249 2.120214 22 H 6.601867 4.532947 3.332216 2.122724 1.102879 23 H 2.509495 1.115728 2.210653 3.376546 4.529768 24 C 3.866591 1.543539 2.438584 2.832424 4.072408 25 C 4.745252 2.532569 2.832424 2.438584 3.524323 26 C 5.081886 3.529302 4.201334 3.821471 4.898004 27 O 5.915329 4.579127 5.104314 4.475230 5.385779 28 O 4.736337 3.542096 4.600339 4.600339 5.809485 29 C 3.836278 2.556892 3.821471 4.201334 5.486609 30 O 3.608993 3.043923 4.475230 5.104314 6.410421 31 H 5.768457 3.313426 3.275602 2.750344 3.513891 32 H 4.662390 2.198210 2.750344 3.275602 4.323858 33 H 5.481033 3.727596 3.376546 2.210653 2.730137 16 17 18 19 20 16 C 0.000000 17 C 1.343354 0.000000 18 C 2.329725 1.342684 0.000000 19 H 3.332134 2.124899 1.102879 0.000000 20 H 2.121356 1.103811 2.120214 2.448746 0.000000 21 H 1.103811 2.121356 3.329748 4.239908 2.442954 22 H 2.124899 3.332134 3.801213 4.904087 4.239908 23 H 4.799368 4.065651 2.730137 2.510469 4.780135 24 C 4.797690 4.576568 3.524323 3.860062 5.519403 25 C 4.576568 4.797690 4.072408 4.739968 5.850931 26 C 6.033936 6.281038 5.486609 6.064625 7.339947 27 O 6.634369 7.073347 6.410421 7.086062 8.159270 28 O 6.804679 6.804679 5.809485 6.158437 7.801270 29 C 6.281038 6.033936 4.898004 5.066620 6.952761 30 O 7.073347 6.634369 5.385779 5.314602 7.458603 31 H 4.503311 4.841518 4.323858 5.046526 5.844323 32 H 4.841518 4.503311 3.513891 3.732249 5.329974 33 H 4.065651 4.799368 4.529768 5.481576 5.888828 21 22 23 24 25 21 H 0.000000 22 H 2.448746 0.000000 23 H 5.888828 5.481576 0.000000 24 C 5.850931 4.739968 2.227439 0.000000 25 C 5.519403 3.860062 3.526016 1.543045 0.000000 26 C 6.952761 5.066620 4.399732 2.405758 1.514025 27 O 7.458603 5.314602 5.508930 3.582094 2.433004 28 O 7.801270 6.158437 4.120462 2.341445 2.341445 29 C 7.339947 6.064625 2.896448 1.514025 2.405758 30 O 8.159270 7.086062 2.942699 2.433004 3.582094 31 H 5.329974 3.732249 4.237253 2.208694 1.117157 32 H 5.844323 5.046526 2.561800 1.117157 2.208694 33 H 4.780135 2.510469 4.841925 3.526016 2.227439 26 27 28 29 30 26 C 0.000000 27 O 1.211885 0.000000 28 O 1.362815 2.286021 0.000000 29 C 2.265262 3.408173 1.362815 0.000000 30 O 3.408173 4.479382 2.286021 1.211885 0.000000 31 H 2.134451 2.832192 2.989922 3.144092 4.308116 32 H 3.144092 4.308116 2.989922 2.134451 2.832192 33 H 2.896448 2.942699 4.120462 4.399732 5.508930 31 32 33 31 H 0.000000 32 H 2.352679 0.000000 33 H 2.561800 4.237253 0.000000 Stoichiometry C18H12O3 Framework group CS[SG(O),X(C18H12O2)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159231 0.344375 1.306312 2 6 0 -1.017345 -0.368812 0.672312 3 6 0 -1.017345 -0.368812 -0.672312 4 6 0 -2.001874 -0.978683 -1.349063 5 6 0 -2.988098 -1.588033 -0.671815 6 6 0 -2.988098 -1.588033 0.671815 7 6 0 -2.001874 -0.978683 1.349063 8 1 0 -1.998474 -0.981533 2.451933 9 1 0 -3.800968 -2.092878 1.222013 10 1 0 -3.800968 -2.092878 -1.222013 11 1 0 -1.998474 -0.981533 -2.451933 12 6 0 0.159231 0.344375 -1.306312 13 6 0 0.151667 1.721116 -0.672674 14 6 0 0.151667 1.721116 0.672674 15 6 0 0.151827 2.879331 1.349168 16 6 0 0.149723 4.038554 0.671677 17 6 0 0.149723 4.038554 -0.671677 18 6 0 0.151827 2.879331 -1.349168 19 1 0 0.154419 2.878611 -2.452044 20 1 0 0.149841 4.995695 -1.221477 21 1 0 0.149841 4.995695 1.221477 22 1 0 0.154419 2.878611 2.452044 23 1 0 0.116637 0.368620 -2.420963 24 6 0 1.427051 -0.355014 -0.771522 25 6 0 1.427051 -0.355014 0.771522 26 6 0 1.504076 -1.823326 1.132631 27 8 0 1.356766 -2.293841 2.239691 28 8 0 1.740739 -2.543327 -0.000000 29 6 0 1.504076 -1.823326 -1.132631 30 8 0 1.356766 -2.293841 -2.239691 31 1 0 2.343914 0.138470 1.176339 32 1 0 2.343914 0.138470 -1.176339 33 1 0 0.116637 0.368620 2.420963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4966638 0.3146103 0.2839627 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 347 symmetry adapted cartesian basis functions of A' symmetry. There are 334 symmetry adapted cartesian basis functions of A" symmetry. There are 325 symmetry adapted basis functions of A' symmetry. There are 314 symmetry adapted basis functions of A" symmetry. 639 basis functions, 978 primitive gaussians, 681 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1672.7532712770 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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= 639 RedAO= T EigKep= 1.02D-06 NBF= 325 314 NBsUse= 634 1.00D-06 EigRej= 9.04D-07 NBFU= 324 310 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 (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A") (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -919.068794288 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.21884 -19.14569 -19.14569 -10.33538 -10.33536 Alpha occ. eigenvalues -- -10.22503 -10.22482 -10.21379 -10.21375 -10.18447 Alpha occ. eigenvalues -- -10.18368 -10.18161 -10.18081 -10.17830 -10.17829 Alpha occ. eigenvalues -- -10.17611 -10.17531 -10.17397 -10.17396 -10.17193 Alpha occ. eigenvalues -- -10.17114 -1.17006 -1.08124 -1.05188 -0.94051 Alpha occ. eigenvalues -- -0.89709 -0.86841 -0.81571 -0.80136 -0.77482 Alpha occ. eigenvalues -- -0.76862 -0.75243 -0.71324 -0.68550 -0.65088 Alpha occ. eigenvalues -- -0.63123 -0.62087 -0.62071 -0.58755 -0.56409 Alpha occ. eigenvalues -- -0.54810 -0.53722 -0.52945 -0.50307 -0.49215 Alpha occ. eigenvalues -- -0.48960 -0.47987 -0.46308 -0.46181 -0.45803 Alpha occ. eigenvalues -- -0.44953 -0.44630 -0.43956 -0.43681 -0.42520 Alpha occ. eigenvalues -- -0.42220 -0.40826 -0.39537 -0.39083 -0.39036 Alpha occ. eigenvalues -- -0.37961 -0.36260 -0.35633 -0.35048 -0.34540 Alpha occ. eigenvalues -- -0.33939 -0.31650 -0.29638 -0.27984 -0.27734 Alpha occ. eigenvalues -- -0.27208 -0.25719 Alpha virt. eigenvalues -- -0.05006 -0.03789 -0.02905 -0.02627 -0.00937 Alpha virt. eigenvalues -- -0.00338 -0.00069 0.00311 0.00314 0.00524 Alpha virt. eigenvalues -- 0.02484 0.02675 0.03206 0.03353 0.03835 Alpha virt. eigenvalues -- 0.04716 0.04832 0.05121 0.06130 0.06142 Alpha virt. eigenvalues -- 0.06574 0.07547 0.07773 0.08352 0.08922 Alpha virt. eigenvalues -- 0.09433 0.09756 0.10543 0.10560 0.10860 Alpha virt. eigenvalues -- 0.11154 0.11555 0.12304 0.12967 0.13073 Alpha virt. eigenvalues -- 0.13269 0.13553 0.13591 0.14087 0.14426 Alpha virt. eigenvalues -- 0.14739 0.14754 0.14955 0.15257 0.15656 Alpha virt. eigenvalues -- 0.15715 0.15864 0.16429 0.16910 0.17410 Alpha virt. eigenvalues -- 0.18053 0.18273 0.18754 0.19075 0.19302 Alpha virt. eigenvalues -- 0.19408 0.19668 0.19897 0.20169 0.20463 Alpha virt. eigenvalues -- 0.20768 0.21181 0.21348 0.21489 0.21799 Alpha virt. eigenvalues -- 0.21902 0.21974 0.22580 0.22716 0.22930 Alpha virt. eigenvalues -- 0.22964 0.23439 0.23984 0.24223 0.24978 Alpha virt. eigenvalues -- 0.25088 0.25391 0.25752 0.26493 0.26623 Alpha virt. eigenvalues -- 0.26676 0.27312 0.27598 0.27866 0.28096 Alpha virt. eigenvalues -- 0.28858 0.29230 0.29950 0.29970 0.30319 Alpha virt. eigenvalues -- 0.30393 0.30670 0.30720 0.32159 0.32565 Alpha virt. eigenvalues -- 0.33221 0.33604 0.33723 0.34493 0.34868 Alpha virt. eigenvalues -- 0.34973 0.35434 0.35982 0.36106 0.36305 Alpha virt. eigenvalues -- 0.37958 0.38095 0.38768 0.38834 0.39124 Alpha virt. eigenvalues -- 0.40180 0.40747 0.40925 0.41788 0.42336 Alpha virt. eigenvalues -- 0.43098 0.43803 0.44168 0.45888 0.46278 Alpha virt. eigenvalues -- 0.47815 0.48858 0.48984 0.49771 0.50211 Alpha virt. eigenvalues -- 0.50430 0.52395 0.52653 0.53031 0.53163 Alpha virt. eigenvalues -- 0.53686 0.53695 0.54269 0.54384 0.55486 Alpha virt. eigenvalues -- 0.55520 0.57934 0.58369 0.59319 0.59606 Alpha virt. eigenvalues -- 0.60346 0.60438 0.61332 0.61752 0.61936 Alpha virt. eigenvalues -- 0.62239 0.62341 0.63308 0.63470 0.64304 Alpha virt. eigenvalues -- 0.64417 0.64436 0.64572 0.64893 0.65921 Alpha virt. eigenvalues -- 0.66087 0.66306 0.66655 0.67097 0.67141 Alpha virt. eigenvalues -- 0.68338 0.69032 0.69280 0.69315 0.69800 Alpha virt. eigenvalues -- 0.70345 0.71298 0.71479 0.71988 0.73009 Alpha virt. eigenvalues -- 0.73445 0.74237 0.74447 0.75252 0.76279 Alpha virt. eigenvalues -- 0.76636 0.76758 0.78018 0.78030 0.78820 Alpha virt. eigenvalues -- 0.79347 0.80137 0.80578 0.81259 0.81507 Alpha virt. eigenvalues -- 0.81710 0.81906 0.82874 0.83087 0.83972 Alpha virt. eigenvalues -- 0.84630 0.84660 0.84912 0.85560 0.86473 Alpha virt. eigenvalues -- 0.86636 0.87056 0.88126 0.88829 0.89270 Alpha virt. eigenvalues -- 0.89895 0.90013 0.92666 0.93125 0.93351 Alpha virt. eigenvalues -- 0.93749 0.95363 0.96908 0.99070 1.00498 Alpha virt. eigenvalues -- 1.02126 1.02779 1.03971 1.04610 1.05742 Alpha virt. eigenvalues -- 1.06612 1.06651 1.06969 1.08146 1.08961 Alpha virt. eigenvalues -- 1.11093 1.11751 1.13385 1.13696 1.15973 Alpha virt. eigenvalues -- 1.16686 1.17519 1.17768 1.17872 1.18544 Alpha virt. eigenvalues -- 1.19014 1.19510 1.20529 1.20615 1.21483 Alpha virt. eigenvalues -- 1.21995 1.22546 1.22953 1.23325 1.23942 Alpha virt. eigenvalues -- 1.24539 1.26440 1.26814 1.28017 1.28154 Alpha virt. eigenvalues -- 1.29290 1.29658 1.31286 1.32192 1.32318 Alpha virt. eigenvalues -- 1.34599 1.35018 1.35874 1.36303 1.36549 Alpha virt. eigenvalues -- 1.37035 1.37692 1.38844 1.39400 1.39832 Alpha virt. eigenvalues -- 1.41040 1.42247 1.42356 1.43292 1.43964 Alpha virt. eigenvalues -- 1.44175 1.44816 1.46780 1.47169 1.47885 Alpha virt. eigenvalues -- 1.49314 1.49525 1.51008 1.51551 1.52287 Alpha virt. eigenvalues -- 1.52445 1.52896 1.53768 1.55372 1.55761 Alpha virt. eigenvalues -- 1.58307 1.58313 1.59435 1.60186 1.60307 Alpha virt. eigenvalues -- 1.63858 1.64033 1.64337 1.66125 1.66134 Alpha virt. eigenvalues -- 1.66593 1.67992 1.69238 1.69727 1.69966 Alpha virt. eigenvalues -- 1.70154 1.70389 1.71697 1.72268 1.72762 Alpha virt. eigenvalues -- 1.74211 1.76645 1.76958 1.79701 1.80628 Alpha virt. eigenvalues -- 1.81965 1.83786 1.83965 1.87448 1.88113 Alpha virt. eigenvalues -- 1.88968 1.90994 1.94623 1.96477 1.96481 Alpha virt. eigenvalues -- 1.98622 1.99422 1.99798 2.01012 2.04751 Alpha virt. eigenvalues -- 2.05584 2.06134 2.09552 2.11299 2.14986 Alpha virt. eigenvalues -- 2.15556 2.17802 2.18873 2.19746 2.20511 Alpha virt. eigenvalues -- 2.24330 2.25242 2.26780 2.27968 2.28110 Alpha virt. eigenvalues -- 2.31956 2.33021 2.36328 2.36742 2.37722 Alpha virt. eigenvalues -- 2.38270 2.39939 2.44638 2.47995 2.56074 Alpha virt. eigenvalues -- 2.56219 2.58049 2.59476 2.60891 2.61805 Alpha virt. eigenvalues -- 2.64459 2.66046 2.66618 2.67169 2.69220 Alpha virt. eigenvalues -- 2.69541 2.71229 2.71336 2.71816 2.73668 Alpha virt. eigenvalues -- 2.75433 2.75459 2.77341 2.77462 2.77922 Alpha virt. eigenvalues -- 2.85239 2.85615 2.86261 2.86479 2.86599 Alpha virt. eigenvalues -- 2.87584 2.89335 2.89495 2.90725 2.94210 Alpha virt. eigenvalues -- 2.94387 2.96343 2.97006 2.97982 2.99064 Alpha virt. eigenvalues -- 3.00006 3.02327 3.02499 3.04043 3.05114 Alpha virt. eigenvalues -- 3.08849 3.08938 3.10679 3.11001 3.12692 Alpha virt. eigenvalues -- 3.13580 3.15055 3.15728 3.17405 3.17803 Alpha virt. eigenvalues -- 3.19915 3.19997 3.20928 3.21204 3.23057 Alpha virt. eigenvalues -- 3.24069 3.26195 3.27622 3.27713 3.28643 Alpha virt. eigenvalues -- 3.28774 3.29367 3.30352 3.31734 3.32987 Alpha virt. eigenvalues -- 3.35470 3.36212 3.37888 3.38844 3.38987 Alpha virt. eigenvalues -- 3.41137 3.41203 3.42725 3.43268 3.44149 Alpha virt. eigenvalues -- 3.47514 3.49745 3.50254 3.51550 3.52847 Alpha virt. eigenvalues -- 3.53648 3.54373 3.55220 3.55599 3.56290 Alpha virt. eigenvalues -- 3.56455 3.56720 3.58271 3.58716 3.59201 Alpha virt. eigenvalues -- 3.59665 3.61001 3.61806 3.62502 3.62896 Alpha virt. eigenvalues -- 3.64263 3.65382 3.65757 3.65997 3.68140 Alpha virt. eigenvalues -- 3.68195 3.69562 3.70097 3.71198 3.71406 Alpha virt. eigenvalues -- 3.71752 3.73094 3.73976 3.75566 3.75877 Alpha virt. eigenvalues -- 3.76588 3.78030 3.79273 3.79416 3.80811 Alpha virt. eigenvalues -- 3.81113 3.81251 3.83130 3.84164 3.84276 Alpha virt. eigenvalues -- 3.86238 3.87672 3.88660 3.89986 3.90351 Alpha virt. eigenvalues -- 3.90646 3.91770 3.92407 3.94227 3.94536 Alpha virt. eigenvalues -- 3.96223 3.96791 3.97375 3.98532 3.99624 Alpha virt. eigenvalues -- 4.00593 4.01379 4.03701 4.08173 4.08406 Alpha virt. eigenvalues -- 4.09553 4.11058 4.12138 4.16265 4.19249 Alpha virt. eigenvalues -- 4.22032 4.22535 4.25244 4.26959 4.27946 Alpha virt. eigenvalues -- 4.29056 4.29906 4.33251 4.36395 4.41497 Alpha virt. eigenvalues -- 4.44947 4.49949 4.58378 4.60681 4.62875 Alpha virt. eigenvalues -- 4.63001 4.64942 4.70644 4.75256 4.78697 Alpha virt. eigenvalues -- 4.82153 5.01432 5.01806 5.04495 5.05547 Alpha virt. eigenvalues -- 5.05868 5.08723 5.12714 5.22067 5.28176 Alpha virt. eigenvalues -- 5.43982 5.50434 5.55351 5.78564 6.00921 Alpha virt. eigenvalues -- 6.27497 6.77233 6.79855 6.83327 6.86678 Alpha virt. eigenvalues -- 6.88770 7.02237 7.04808 7.08905 7.09849 Alpha virt. eigenvalues -- 7.11944 7.22772 7.23647 7.27607 7.46948 Alpha virt. eigenvalues -- 7.49617 23.64948 23.68236 23.95422 23.96552 Alpha virt. eigenvalues -- 24.00032 24.10623 24.13593 24.15728 24.16499 Alpha virt. eigenvalues -- 24.17970 24.18296 24.21541 24.22694 24.25943 Alpha virt. eigenvalues -- 24.30698 24.37075 24.53136 24.62062 49.98838 Alpha virt. eigenvalues -- 50.00783 50.05372 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 13.201489 -3.995333 -4.222059 1.255076 -0.075350 -0.310076 2 C -3.995333 15.735324 2.882384 -2.499780 0.000340 -0.027961 3 C -4.222059 2.882384 15.735324 -4.176519 -0.027961 0.000340 4 C 1.255076 -2.499780 -4.176519 9.108622 0.063789 -0.130155 5 C -0.075350 0.000340 -0.027961 0.063789 6.410372 0.080622 6 C -0.310076 -0.027961 0.000340 -0.130155 0.080622 6.410372 7 C 2.173503 -4.176519 -2.499780 1.774578 -0.130155 0.063789 8 H -0.044180 -0.024130 0.054662 -0.005061 0.022832 -0.032970 9 H 0.008779 -0.010189 -0.012478 0.026399 -0.067655 0.418847 10 H 0.001519 -0.012478 -0.010189 -0.028485 0.418847 -0.067655 11 H 0.002608 0.054662 -0.024130 0.390718 -0.032970 0.022832 12 C 3.783125 -4.222059 -3.995333 2.173503 -0.310076 -0.075350 13 C -2.474711 -0.343232 2.576912 -1.006220 0.168085 -0.160368 14 C -1.001480 2.576912 -0.343232 -0.867405 -0.160368 0.168085 15 C -0.621643 -0.125863 -0.074635 0.279614 -0.015937 -0.068669 16 C -0.590249 0.021671 -0.252724 0.049478 -0.014651 -0.015323 17 C 0.287094 -0.252724 0.021671 -0.048354 -0.015323 -0.014651 18 C -0.726344 -0.074635 -0.125863 0.209431 -0.068669 -0.015937 19 H -0.003122 0.005556 -0.016832 0.002154 -0.000482 0.000233 20 H -0.000239 -0.001943 0.000850 0.000292 0.000072 -0.000057 21 H 0.005949 0.000850 -0.001943 -0.000027 -0.000057 0.000072 22 H -0.019122 -0.016832 0.005556 0.000302 0.000233 -0.000482 23 H 0.008234 0.056472 -0.099011 0.023176 0.007430 0.001517 24 C -1.180235 0.849562 0.658765 -0.723016 -0.152124 0.044464 25 C -0.827869 0.658765 0.849562 -0.442693 0.044464 -0.152124 26 C 0.472791 -0.534421 -0.563787 0.371006 0.016307 -0.037963 27 O 0.007505 -0.034540 -0.008570 0.007842 -0.001321 -0.003579 28 O 0.006779 0.016263 0.016263 0.010704 0.004846 0.004846 29 C 0.568570 -0.563787 -0.534421 0.199283 -0.037963 0.016307 30 O -0.003583 -0.008570 -0.034540 0.029277 -0.003579 -0.001321 31 H 0.000877 0.043882 0.011187 -0.001461 0.000789 0.002346 32 H -0.014673 0.011187 0.043882 0.011774 0.002346 0.000789 33 H 0.379041 -0.099011 0.056472 -0.001177 0.001517 0.007430 7 8 9 10 11 12 1 C 2.173503 -0.044180 0.008779 0.001519 0.002608 3.783125 2 C -4.176519 -0.024130 -0.010189 -0.012478 0.054662 -4.222059 3 C -2.499780 0.054662 -0.012478 -0.010189 -0.024130 -3.995333 4 C 1.774578 -0.005061 0.026399 -0.028485 0.390718 2.173503 5 C -0.130155 0.022832 -0.067655 0.418847 -0.032970 -0.310076 6 C 0.063789 -0.032970 0.418847 -0.067655 0.022832 -0.075350 7 C 9.108622 0.390718 -0.028485 0.026399 -0.005061 1.255076 8 H 0.390718 0.585830 -0.007979 -0.000461 0.000133 0.002608 9 H -0.028485 -0.007979 0.598215 -0.008165 -0.000461 0.001519 10 H 0.026399 -0.000461 -0.008165 0.598215 -0.007979 0.008779 11 H -0.005061 0.000133 -0.000461 -0.007979 0.585830 -0.044180 12 C 1.255076 0.002608 0.001519 0.008779 -0.044180 13.201489 13 C -0.867405 0.004045 -0.001510 0.000984 -0.028592 -1.001480 14 C -1.006220 -0.028592 0.000984 -0.001510 0.004045 -2.474711 15 C 0.209431 -0.006899 0.000229 -0.000055 -0.000519 -0.726344 16 C -0.048354 -0.002525 0.000100 -0.000044 0.000194 0.287094 17 C 0.049478 0.000194 -0.000044 0.000100 -0.002525 -0.590249 18 C 0.279614 -0.000519 -0.000055 0.000229 -0.006899 -0.621643 19 H 0.000302 0.000001 0.000000 -0.000001 0.000063 -0.019122 20 H -0.000027 0.000000 0.000000 -0.000000 -0.000000 0.005949 21 H 0.000292 -0.000000 -0.000000 0.000000 0.000000 -0.000239 22 H 0.002154 0.000063 -0.000001 0.000000 0.000001 -0.003122 23 H -0.001177 0.000030 -0.000004 -0.000046 0.005412 0.379041 24 C -0.442693 0.000500 -0.000348 -0.000124 0.001266 -0.827869 25 C -0.723016 0.001266 -0.000124 -0.000348 0.000500 -1.180235 26 C 0.199283 -0.001625 0.001161 -0.000365 0.001132 0.568570 27 O 0.029277 -0.000424 -0.000022 0.000003 -0.000004 -0.003583 28 O 0.010704 -0.000050 -0.000009 -0.000009 -0.000050 0.006779 29 C 0.371006 0.001132 -0.000365 0.001161 -0.001625 0.472791 30 O 0.007842 -0.000004 0.000003 -0.000022 -0.000424 0.007505 31 H 0.011774 -0.000076 -0.000001 0.000000 0.000002 -0.014673 32 H -0.001461 0.000002 0.000000 -0.000001 -0.000076 0.000877 33 H 0.023176 0.005412 -0.000046 -0.000004 0.000030 0.008234 13 14 15 16 17 18 1 C -2.474711 -1.001480 -0.621643 -0.590249 0.287094 -0.726344 2 C -0.343232 2.576912 -0.125863 0.021671 -0.252724 -0.074635 3 C 2.576912 -0.343232 -0.074635 -0.252724 0.021671 -0.125863 4 C -1.006220 -0.867405 0.279614 0.049478 -0.048354 0.209431 5 C 0.168085 -0.160368 -0.015937 -0.014651 -0.015323 -0.068669 6 C -0.160368 0.168085 -0.068669 -0.015323 -0.014651 -0.015937 7 C -0.867405 -1.006220 0.209431 -0.048354 0.049478 0.279614 8 H 0.004045 -0.028592 -0.006899 -0.002525 0.000194 -0.000519 9 H -0.001510 0.000984 0.000229 0.000100 -0.000044 -0.000055 10 H 0.000984 -0.001510 -0.000055 -0.000044 0.000100 0.000229 11 H -0.028592 0.004045 -0.000519 0.000194 -0.002525 -0.006899 12 C -1.001480 -2.474711 -0.726344 0.287094 -0.590249 -0.621643 13 C 11.386990 -0.627409 -0.142450 -0.253192 -0.655169 -0.428153 14 C -0.627409 11.386990 -0.428153 -0.655169 -0.253192 -0.142450 15 C -0.142450 -0.428153 7.286252 -0.161176 0.236792 -0.064363 16 C -0.253192 -0.655169 -0.161176 7.042064 0.094726 0.236792 17 C -0.655169 -0.253192 0.236792 0.094726 7.042064 -0.161176 18 C -0.428153 -0.142450 -0.064363 0.236792 -0.161176 7.286252 19 H -0.055268 0.032732 -0.000098 0.023207 -0.060027 0.418461 20 H 0.012930 -0.011224 0.016646 -0.066003 0.421319 -0.042257 21 H -0.011224 0.012930 -0.042257 0.421319 -0.066003 0.016646 22 H 0.032732 -0.055268 0.418461 -0.060027 0.023207 -0.000098 23 H -0.066365 0.055480 -0.000677 -0.001404 -0.008907 -0.021235 24 C -1.139710 1.561818 -0.201275 0.214770 -0.193515 0.295608 25 C 1.561818 -1.139710 0.295608 -0.193515 0.214770 -0.201275 26 C -0.357191 -0.145291 0.070636 0.059498 -0.032343 -0.014418 27 O -0.002890 -0.020064 0.019561 0.001012 0.000148 0.000903 28 O -0.022708 -0.022708 0.002752 -0.000104 -0.000104 0.002752 29 C -0.145291 -0.357191 -0.014418 -0.032343 0.059498 0.070636 30 O -0.020064 -0.002890 0.000903 0.000148 0.001012 0.019561 31 H -0.034259 0.040413 -0.004955 -0.000167 -0.002533 -0.000762 32 H 0.040413 -0.034259 -0.000762 -0.002533 -0.000167 -0.004955 33 H 0.055480 -0.066365 -0.021235 -0.008907 -0.001404 -0.000677 19 20 21 22 23 24 1 C -0.003122 -0.000239 0.005949 -0.019122 0.008234 -1.180235 2 C 0.005556 -0.001943 0.000850 -0.016832 0.056472 0.849562 3 C -0.016832 0.000850 -0.001943 0.005556 -0.099011 0.658765 4 C 0.002154 0.000292 -0.000027 0.000302 0.023176 -0.723016 5 C -0.000482 0.000072 -0.000057 0.000233 0.007430 -0.152124 6 C 0.000233 -0.000057 0.000072 -0.000482 0.001517 0.044464 7 C 0.000302 -0.000027 0.000292 0.002154 -0.001177 -0.442693 8 H 0.000001 0.000000 -0.000000 0.000063 0.000030 0.000500 9 H 0.000000 0.000000 -0.000000 -0.000001 -0.000004 -0.000348 10 H -0.000001 -0.000000 0.000000 0.000000 -0.000046 -0.000124 11 H 0.000063 -0.000000 0.000000 0.000001 0.005412 0.001266 12 C -0.019122 0.005949 -0.000239 -0.003122 0.379041 -0.827869 13 C -0.055268 0.012930 -0.011224 0.032732 -0.066365 -1.139710 14 C 0.032732 -0.011224 0.012930 -0.055268 0.055480 1.561818 15 C -0.000098 0.016646 -0.042257 0.418461 -0.000677 -0.201275 16 C 0.023207 -0.066003 0.421319 -0.060027 -0.001404 0.214770 17 C -0.060027 0.421319 -0.066003 0.023207 -0.008907 -0.193515 18 C 0.418461 -0.042257 0.016646 -0.000098 -0.021235 0.295608 19 H 0.589321 -0.008065 -0.000482 0.000134 0.004888 0.004749 20 H -0.008065 0.599328 -0.008227 -0.000482 -0.000042 0.000904 21 H -0.000482 -0.008227 0.599328 -0.008065 -0.000004 -0.000766 22 H 0.000134 -0.000482 -0.008065 0.589321 0.000034 0.000511 23 H 0.004888 -0.000042 -0.000004 0.000034 0.565887 -0.032083 24 C 0.004749 0.000904 -0.000766 0.000511 -0.032083 9.687301 25 C 0.000511 -0.000766 0.000904 0.004749 0.020639 -2.213228 26 C 0.000129 -0.000031 0.000096 -0.001766 0.005557 0.292604 27 O 0.000000 -0.000000 0.000000 0.000061 -0.000063 -0.076491 28 O 0.000013 0.000000 0.000000 0.000013 -0.000093 -0.086394 29 C -0.001766 0.000096 -0.000031 0.000129 -0.005731 -0.761121 30 O 0.000061 0.000000 -0.000000 0.000000 -0.001995 0.036831 31 H -0.000008 -0.000002 0.000001 0.000079 -0.000125 -0.061434 32 H 0.000079 0.000001 -0.000002 -0.000008 -0.006173 0.394474 33 H 0.000034 -0.000004 -0.000042 0.004888 -0.000027 0.020639 25 26 27 28 29 30 1 C -0.827869 0.472791 0.007505 0.006779 0.568570 -0.003583 2 C 0.658765 -0.534421 -0.034540 0.016263 -0.563787 -0.008570 3 C 0.849562 -0.563787 -0.008570 0.016263 -0.534421 -0.034540 4 C -0.442693 0.371006 0.007842 0.010704 0.199283 0.029277 5 C 0.044464 0.016307 -0.001321 0.004846 -0.037963 -0.003579 6 C -0.152124 -0.037963 -0.003579 0.004846 0.016307 -0.001321 7 C -0.723016 0.199283 0.029277 0.010704 0.371006 0.007842 8 H 0.001266 -0.001625 -0.000424 -0.000050 0.001132 -0.000004 9 H -0.000124 0.001161 -0.000022 -0.000009 -0.000365 0.000003 10 H -0.000348 -0.000365 0.000003 -0.000009 0.001161 -0.000022 11 H 0.000500 0.001132 -0.000004 -0.000050 -0.001625 -0.000424 12 C -1.180235 0.568570 -0.003583 0.006779 0.472791 0.007505 13 C 1.561818 -0.357191 -0.002890 -0.022708 -0.145291 -0.020064 14 C -1.139710 -0.145291 -0.020064 -0.022708 -0.357191 -0.002890 15 C 0.295608 0.070636 0.019561 0.002752 -0.014418 0.000903 16 C -0.193515 0.059498 0.001012 -0.000104 -0.032343 0.000148 17 C 0.214770 -0.032343 0.000148 -0.000104 0.059498 0.001012 18 C -0.201275 -0.014418 0.000903 0.002752 0.070636 0.019561 19 H 0.000511 0.000129 0.000000 0.000013 -0.001766 0.000061 20 H -0.000766 -0.000031 -0.000000 0.000000 0.000096 0.000000 21 H 0.000904 0.000096 0.000000 0.000000 -0.000031 -0.000000 22 H 0.004749 -0.001766 0.000061 0.000013 0.000129 0.000000 23 H 0.020639 0.005557 -0.000063 -0.000093 -0.005731 -0.001995 24 C -2.213228 0.292604 -0.076491 -0.086394 -0.761121 0.036831 25 C 9.687301 -0.761121 0.036831 -0.086394 0.292604 -0.076491 26 C -0.761121 6.005240 0.453042 0.297040 -0.613160 0.039857 27 O 0.036831 0.453042 7.946505 -0.025990 0.039857 -0.000678 28 O -0.086394 0.297040 -0.025990 7.966351 0.297040 -0.025990 29 C 0.292604 -0.613160 0.039857 0.297040 6.005240 0.453042 30 O -0.076491 0.039857 -0.000678 -0.025990 0.453042 7.946505 31 H 0.394474 -0.089649 -0.005254 -0.001625 0.022944 0.000843 32 H -0.061434 0.022944 0.000843 -0.001625 -0.089649 -0.005254 33 H -0.032083 -0.005731 -0.001995 -0.000093 0.005557 -0.000063 31 32 33 1 C 0.000877 -0.014673 0.379041 2 C 0.043882 0.011187 -0.099011 3 C 0.011187 0.043882 0.056472 4 C -0.001461 0.011774 -0.001177 5 C 0.000789 0.002346 0.001517 6 C 0.002346 0.000789 0.007430 7 C 0.011774 -0.001461 0.023176 8 H -0.000076 0.000002 0.005412 9 H -0.000001 0.000000 -0.000046 10 H 0.000000 -0.000001 -0.000004 11 H 0.000002 -0.000076 0.000030 12 C -0.014673 0.000877 0.008234 13 C -0.034259 0.040413 0.055480 14 C 0.040413 -0.034259 -0.066365 15 C -0.004955 -0.000762 -0.021235 16 C -0.000167 -0.002533 -0.008907 17 C -0.002533 -0.000167 -0.001404 18 C -0.000762 -0.004955 -0.000677 19 H -0.000008 0.000079 0.000034 20 H -0.000002 0.000001 -0.000004 21 H 0.000001 -0.000002 -0.000042 22 H 0.000079 -0.000008 0.004888 23 H -0.000125 -0.006173 -0.000027 24 C -0.061434 0.394474 0.020639 25 C 0.394474 -0.061434 -0.032083 26 C -0.089649 0.022944 -0.005731 27 O -0.005254 0.000843 -0.001995 28 O -0.001625 -0.001625 -0.000093 29 C 0.022944 -0.089649 0.005557 30 O 0.000843 -0.005254 -0.000063 31 H 0.584835 -0.012539 -0.006173 32 H -0.012539 0.584835 -0.000125 33 H -0.006173 -0.000125 0.565887 Mulliken charges: 1 1 C -0.052671 2 C 0.110173 3 C 0.110173 4 C -0.056666 5 C -0.128251 6 C -0.128251 7 C -0.056666 8 H 0.086068 9 H 0.081703 10 H 0.081703 11 H 0.086068 12 C -0.052671 13 C 0.004471 14 C 0.004471 15 C -0.114504 16 C -0.093664 17 C -0.093664 18 C -0.114504 19 H 0.082642 20 H 0.080983 21 H 0.080983 22 H 0.082642 23 H 0.111362 24 C 0.027659 25 C 0.027659 26 C 0.281967 27 O -0.357922 28 O -0.369200 29 C 0.281967 30 O -0.357922 31 H 0.121251 32 H 0.121251 33 H 0.111362 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058691 2 C 0.110173 3 C 0.110173 4 C 0.029402 5 C -0.046548 6 C -0.046548 7 C 0.029402 12 C 0.058691 13 C 0.004471 14 C 0.004471 15 C -0.031862 16 C -0.012681 17 C -0.012681 18 C -0.031862 24 C 0.148910 25 C 0.148910 26 C 0.281967 27 O -0.357922 28 O -0.369200 29 C 0.281967 30 O -0.357922 Electronic spatial extent (au): = 4506.1954 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4483 Y= 4.3875 Z= -0.0000 Tot= 4.4104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.3938 YY= -128.7948 ZZ= -122.1700 XY= 9.2602 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7258 YY= -6.6753 ZZ= -0.0505 XY= 9.2602 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7407 YYY= 47.8753 ZZZ= 0.0000 XYY= -18.6221 XXY= -27.1218 XXZ= -0.0000 XZZ= -17.8182 YZZ= 32.9298 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1620.8331 YYYY= -3136.8189 ZZZZ= -1241.9208 XXXY= 23.1837 XXXZ= 0.0000 YYYX= 26.7000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -850.3266 XXZZ= -488.3449 YYZZ= -780.9837 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 48.8035 N-N= 1.672753271277D+03 E-N=-5.487295028092D+03 KE= 9.167281562670D+02 Symmetry A' KE= 5.011437559000D+02 Symmetry A" KE= 4.155844003670D+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 -0.008018411 -0.006097904 -0.000565274 2 6 -0.016401126 0.002768487 -0.047969023 3 6 0.047121425 0.002768487 -0.018697469 4 6 0.056501737 0.000139795 0.025768506 5 6 0.004283168 0.000079641 0.065223415 6 6 -0.052365026 0.000079641 0.039119604 7 6 -0.056298146 0.000139795 -0.026210323 8 1 0.010018447 0.000317626 0.004439537 9 1 0.009664654 -0.000143850 -0.006758982 10 1 -0.001141005 -0.000143850 -0.011738292 11 1 -0.009883877 0.000317626 -0.004731568 12 6 0.005639275 -0.006097904 0.005728266 13 6 0.024266649 0.033896803 0.028273942 14 6 -0.037259630 0.033896803 -0.000077718 15 6 -0.056044514 0.001702631 -0.025205313 16 6 -0.015367272 -0.050028698 -0.040179908 17 6 0.040528516 -0.050028698 -0.014422810 18 6 0.055572953 0.001702631 0.026228653 19 1 -0.009609330 0.000039761 -0.004320941 20 1 -0.007648712 0.008561981 0.002378706 21 1 0.003161094 0.008561981 0.007359926 22 1 0.009527919 0.000039761 0.004497612 23 1 -0.015278549 0.001847556 -0.007549874 24 6 0.011433172 0.003972600 -0.015203913 25 6 0.004129750 0.003972600 -0.018569371 26 6 -0.037058324 -0.013993872 -0.016724150 27 8 0.035331521 0.002731960 0.006386727 28 8 -0.007815379 0.030246127 0.016960249 29 6 0.036790328 -0.013993872 0.017305731 30 8 -0.027810009 0.002731960 -0.022709250 31 1 -0.002395941 -0.000917580 0.014204081 32 1 -0.009241172 -0.000917580 0.011049760 33 1 0.015665814 0.001847556 0.006709465 ------------------------------------------------------------------- Cartesian Forces: Max 0.065223415 RMS 0.023200116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055140331 RMS 0.013571132 Search for a local minimum. Step number 1 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00475 0.00925 0.00985 0.01551 0.01575 Eigenvalues --- 0.01603 0.01827 0.01905 0.02048 0.02227 Eigenvalues --- 0.02688 0.02840 0.02842 0.02843 0.02844 Eigenvalues --- 0.02844 0.02845 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02857 0.03347 0.04152 Eigenvalues --- 0.04592 0.04600 0.05475 0.05541 0.05551 Eigenvalues --- 0.05801 0.06576 0.08221 0.08519 0.09259 Eigenvalues --- 0.10165 0.12486 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16331 0.20398 0.21911 0.22000 0.22000 Eigenvalues --- 0.22616 0.22631 0.24063 0.24294 0.24599 Eigenvalues --- 0.24619 0.24993 0.24996 0.28026 0.28456 Eigenvalues --- 0.28819 0.29016 0.29474 0.30552 0.30824 Eigenvalues --- 0.31854 0.31854 0.32001 0.32001 0.33264 Eigenvalues --- 0.33264 0.33267 0.33267 0.33366 0.33366 Eigenvalues --- 0.33366 0.33366 0.43745 0.47620 0.48137 Eigenvalues --- 0.50268 0.50295 0.50477 0.53329 0.54669 Eigenvalues --- 0.56541 0.56555 0.56763 0.56765 0.56812 Eigenvalues --- 0.56824 0.99071 0.99071 RFO step: Lambda=-6.81391451D-02 EMin= 4.75293978D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.872 Iteration 1 RMS(Cart)= 0.04165707 RMS(Int)= 0.00021725 Iteration 2 RMS(Cart)= 0.00036333 RMS(Int)= 0.00006785 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006785 ClnCor: largest displacement from symmetrization is 8.99D-09 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86275 0.00611 0.00000 0.01675 0.01676 2.87951 R2 2.86402 0.00543 0.00000 0.01540 0.01541 2.87943 R3 2.91687 0.00934 0.00000 0.01846 0.01843 2.93529 R4 2.10842 -0.01710 0.00000 -0.03843 -0.03843 2.06999 R5 2.54097 0.05198 0.00000 0.07531 0.07537 2.61634 R6 2.53479 0.05279 0.00000 0.07209 0.07209 2.60689 R7 2.53479 0.05279 0.00000 0.07209 0.07209 2.60689 R8 2.86275 0.00611 0.00000 0.01675 0.01676 2.87951 R9 2.53717 0.05427 0.00000 0.07483 0.07482 2.61199 R10 2.08414 -0.01096 0.00000 -0.02379 -0.02379 2.06035 R11 2.53909 0.05193 0.00000 0.07205 0.07205 2.61114 R12 2.08585 -0.01179 0.00000 -0.02567 -0.02567 2.06018 R13 2.53717 0.05427 0.00000 0.07483 0.07482 2.61199 R14 2.08585 -0.01179 0.00000 -0.02567 -0.02567 2.06018 R15 2.08414 -0.01096 0.00000 -0.02379 -0.02379 2.06035 R16 2.86402 0.00543 0.00000 0.01540 0.01541 2.87943 R17 2.10842 -0.01710 0.00000 -0.03843 -0.03843 2.06999 R18 2.91687 0.00934 0.00000 0.01846 0.01843 2.93529 R19 2.54234 0.05072 0.00000 0.07382 0.07386 2.61620 R20 2.53470 0.05231 0.00000 0.07131 0.07131 2.60602 R21 2.53470 0.05231 0.00000 0.07131 0.07131 2.60602 R22 2.53730 0.05514 0.00000 0.07614 0.07614 2.61344 R23 2.08414 -0.01054 0.00000 -0.02288 -0.02288 2.06126 R24 2.53857 0.05152 0.00000 0.07161 0.07161 2.61018 R25 2.08590 -0.01172 0.00000 -0.02552 -0.02552 2.06038 R26 2.53730 0.05514 0.00000 0.07614 0.07614 2.61344 R27 2.08590 -0.01172 0.00000 -0.02552 -0.02552 2.06038 R28 2.08414 -0.01054 0.00000 -0.02288 -0.02288 2.06126 R29 2.91593 0.00916 0.00000 0.00527 0.00511 2.92104 R30 2.86109 0.00447 0.00000 0.00952 0.00950 2.87060 R31 2.11112 -0.01435 0.00000 -0.03238 -0.03238 2.07874 R32 2.86109 0.00447 0.00000 0.00952 0.00950 2.87060 R33 2.11112 -0.01435 0.00000 -0.03238 -0.03238 2.07874 R34 2.29013 -0.03376 0.00000 -0.02782 -0.02782 2.26231 R35 2.57535 0.01126 0.00000 0.01840 0.01847 2.59382 R36 2.57535 0.01126 0.00000 0.01840 0.01847 2.59382 R37 2.29013 -0.03376 0.00000 -0.02782 -0.02782 2.26231 A1 1.82224 0.00822 0.00000 0.02787 0.02789 1.85013 A2 1.85419 -0.00021 0.00000 0.00522 0.00510 1.85930 A3 1.98088 -0.00352 0.00000 -0.01060 -0.01058 1.97030 A4 1.84507 -0.00211 0.00000 -0.00294 -0.00316 1.84191 A5 1.97986 -0.00276 0.00000 -0.00770 -0.00772 1.97214 A6 1.96854 0.00103 0.00000 -0.00838 -0.00838 1.96016 A7 2.00260 -0.00454 0.00000 -0.01389 -0.01382 1.98878 A8 2.18091 0.00478 0.00000 0.01497 0.01491 2.19582 A9 2.09963 -0.00025 0.00000 -0.00108 -0.00110 2.09854 A10 2.09963 -0.00025 0.00000 -0.00108 -0.00110 2.09854 A11 2.00260 -0.00454 0.00000 -0.01389 -0.01382 1.98878 A12 2.18091 0.00478 0.00000 0.01497 0.01491 2.19582 A13 2.08404 0.00083 0.00000 0.00204 0.00205 2.08609 A14 2.09837 -0.00059 0.00000 -0.00170 -0.00171 2.09666 A15 2.10077 -0.00023 0.00000 -0.00033 -0.00034 2.10043 A16 2.09951 -0.00058 0.00000 -0.00096 -0.00096 2.09855 A17 2.09105 0.00037 0.00000 0.00080 0.00080 2.09185 A18 2.09262 0.00020 0.00000 0.00016 0.00016 2.09278 A19 2.09951 -0.00058 0.00000 -0.00096 -0.00096 2.09855 A20 2.09262 0.00020 0.00000 0.00016 0.00016 2.09278 A21 2.09105 0.00037 0.00000 0.00080 0.00080 2.09185 A22 2.08404 0.00083 0.00000 0.00204 0.00205 2.08609 A23 2.09837 -0.00059 0.00000 -0.00170 -0.00171 2.09666 A24 2.10077 -0.00023 0.00000 -0.00033 -0.00034 2.10043 A25 1.82224 0.00822 0.00000 0.02787 0.02789 1.85013 A26 1.98088 -0.00352 0.00000 -0.01060 -0.01058 1.97030 A27 1.85419 -0.00021 0.00000 0.00522 0.00510 1.85930 A28 1.97986 -0.00276 0.00000 -0.00770 -0.00772 1.97214 A29 1.84507 -0.00211 0.00000 -0.00294 -0.00316 1.84191 A30 1.96854 0.00103 0.00000 -0.00838 -0.00838 1.96016 A31 2.00213 -0.00418 0.00000 -0.01338 -0.01331 1.98882 A32 2.18161 0.00435 0.00000 0.01455 0.01451 2.19611 A33 2.09943 -0.00017 0.00000 -0.00117 -0.00119 2.09824 A34 2.00213 -0.00418 0.00000 -0.01338 -0.01331 1.98882 A35 2.18161 0.00435 0.00000 0.01455 0.01451 2.19611 A36 2.09943 -0.00017 0.00000 -0.00117 -0.00119 2.09824 A37 2.08406 0.00117 0.00000 0.00294 0.00295 2.08702 A38 2.09878 -0.00068 0.00000 -0.00184 -0.00184 2.09694 A39 2.10035 -0.00049 0.00000 -0.00111 -0.00111 2.09923 A40 2.09969 -0.00101 0.00000 -0.00178 -0.00177 2.09792 A41 2.09130 0.00064 0.00000 0.00141 0.00140 2.09270 A42 2.09219 0.00037 0.00000 0.00037 0.00037 2.09256 A43 2.09969 -0.00101 0.00000 -0.00178 -0.00177 2.09792 A44 2.09219 0.00037 0.00000 0.00037 0.00037 2.09256 A45 2.09130 0.00064 0.00000 0.00141 0.00140 2.09270 A46 2.08406 0.00117 0.00000 0.00294 0.00295 2.08702 A47 2.09878 -0.00068 0.00000 -0.00184 -0.00184 2.09694 A48 2.10035 -0.00049 0.00000 -0.00111 -0.00111 2.09923 A49 1.92460 0.00327 0.00000 -0.00017 -0.00018 1.92442 A50 1.98076 -0.00051 0.00000 0.00678 0.00687 1.98763 A51 1.92667 -0.00164 0.00000 -0.00293 -0.00289 1.92378 A52 1.81163 -0.00111 0.00000 -0.00241 -0.00246 1.80916 A53 1.94160 -0.00018 0.00000 0.00265 0.00260 1.94420 A54 1.87571 0.00016 0.00000 -0.00377 -0.00379 1.87192 A55 1.92460 0.00327 0.00000 -0.00017 -0.00018 1.92442 A56 1.98076 -0.00051 0.00000 0.00678 0.00687 1.98763 A57 1.92667 -0.00164 0.00000 -0.00293 -0.00289 1.92378 A58 1.81163 -0.00111 0.00000 -0.00241 -0.00246 1.80916 A59 1.94160 -0.00018 0.00000 0.00265 0.00260 1.94420 A60 1.87571 0.00016 0.00000 -0.00377 -0.00379 1.87192 A61 2.19966 0.01067 0.00000 0.02942 0.02941 2.22906 A62 1.89967 0.00624 0.00000 0.01703 0.01703 1.91671 A63 2.18364 -0.01689 0.00000 -0.04631 -0.04633 2.13731 A64 1.96215 -0.00951 0.00000 -0.02386 -0.02391 1.93824 A65 1.89967 0.00624 0.00000 0.01703 0.01703 1.91671 A66 2.19966 0.01067 0.00000 0.02942 0.02941 2.22906 A67 2.18364 -0.01689 0.00000 -0.04631 -0.04633 2.13731 D1 0.93520 0.00209 0.00000 0.00508 0.00515 0.94035 D2 -2.21658 0.00119 0.00000 0.00482 0.00489 -2.21169 D3 -1.01038 0.00112 0.00000 -0.00522 -0.00526 -1.01564 D4 2.12103 0.00022 0.00000 -0.00548 -0.00552 2.11550 D5 3.09974 0.00226 0.00000 0.00854 0.00852 3.10825 D6 -0.05204 0.00136 0.00000 0.00828 0.00825 -0.04379 D7 -0.93491 -0.00231 0.00000 -0.00541 -0.00546 -0.94037 D8 2.21262 -0.00164 0.00000 -0.00642 -0.00644 2.20618 D9 1.01725 -0.00003 0.00000 0.01055 0.01048 1.02773 D10 -2.11840 0.00064 0.00000 0.00955 0.00950 -2.10890 D11 -3.10010 -0.00199 0.00000 -0.00698 -0.00702 -3.10713 D12 0.04743 -0.00132 0.00000 -0.00799 -0.00800 0.03943 D13 0.96155 0.00372 0.00000 0.01378 0.01377 0.97532 D14 -1.06233 0.00327 0.00000 0.01269 0.01270 -1.04963 D15 3.11399 0.00461 0.00000 0.01501 0.01496 3.12895 D16 -0.96804 -0.00452 0.00000 -0.01833 -0.01831 -0.98635 D17 -2.99192 -0.00497 0.00000 -0.01941 -0.01938 -3.01131 D18 1.18440 -0.00363 0.00000 -0.01710 -0.01712 1.16728 D19 -3.14096 -0.00022 0.00000 -0.00132 -0.00133 3.14089 D20 1.11834 -0.00067 0.00000 -0.00240 -0.00241 1.11594 D21 -0.98852 0.00067 0.00000 -0.00009 -0.00015 -0.98866 D22 3.13192 -0.00082 0.00000 -0.00014 -0.00014 3.13178 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -3.13192 0.00082 0.00000 0.00014 0.00014 -3.13178 D26 -3.13202 0.00036 0.00000 -0.00258 -0.00258 -3.13460 D27 0.00629 0.00048 0.00000 -0.00156 -0.00156 0.00473 D28 -0.00114 -0.00060 0.00000 -0.00292 -0.00292 -0.00406 D29 3.13717 -0.00049 0.00000 -0.00190 -0.00190 3.13527 D30 0.00114 0.00060 0.00000 0.00292 0.00292 0.00406 D31 -3.13717 0.00049 0.00000 0.00190 0.00190 -3.13527 D32 3.13202 -0.00036 0.00000 0.00258 0.00258 3.13460 D33 -0.00629 -0.00048 0.00000 0.00156 0.00156 -0.00473 D34 -0.93520 -0.00209 0.00000 -0.00508 -0.00515 -0.94035 D35 -3.09974 -0.00226 0.00000 -0.00854 -0.00852 -3.10825 D36 1.01038 -0.00112 0.00000 0.00522 0.00526 1.01564 D37 2.21658 -0.00119 0.00000 -0.00482 -0.00489 2.21169 D38 0.05204 -0.00136 0.00000 -0.00828 -0.00825 0.04379 D39 -2.12103 -0.00022 0.00000 0.00548 0.00552 -2.11550 D40 -0.00114 -0.00060 0.00000 -0.00292 -0.00292 -0.00406 D41 -3.14042 -0.00026 0.00000 -0.00150 -0.00150 3.14127 D42 3.13717 -0.00049 0.00000 -0.00190 -0.00190 3.13526 D43 -0.00211 -0.00015 0.00000 -0.00048 -0.00048 -0.00259 D44 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 -3.13928 0.00034 0.00000 0.00142 0.00142 -3.13786 D46 3.13928 -0.00034 0.00000 -0.00142 -0.00142 3.13786 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D48 0.00114 0.00060 0.00000 0.00292 0.00292 0.00406 D49 -3.13717 0.00049 0.00000 0.00190 0.00190 -3.13526 D50 3.14042 0.00026 0.00000 0.00150 0.00150 -3.14127 D51 0.00211 0.00015 0.00000 0.00048 0.00048 0.00259 D52 0.93491 0.00231 0.00000 0.00541 0.00546 0.94037 D53 -2.21262 0.00164 0.00000 0.00642 0.00644 -2.20618 D54 3.10010 0.00199 0.00000 0.00698 0.00702 3.10713 D55 -0.04743 0.00132 0.00000 0.00799 0.00800 -0.03943 D56 -1.01725 0.00003 0.00000 -0.01055 -0.01048 -1.02773 D57 2.11840 -0.00064 0.00000 -0.00955 -0.00950 2.10890 D58 -0.96155 -0.00372 0.00000 -0.01378 -0.01377 -0.97532 D59 1.06233 -0.00327 0.00000 -0.01269 -0.01270 1.04963 D60 -3.11399 -0.00461 0.00000 -0.01501 -0.01496 -3.12895 D61 0.96804 0.00452 0.00000 0.01833 0.01831 0.98635 D62 2.99192 0.00497 0.00000 0.01941 0.01938 3.01131 D63 -1.18440 0.00363 0.00000 0.01710 0.01712 -1.16728 D64 3.14096 0.00022 0.00000 0.00132 0.00133 -3.14089 D65 -1.11834 0.00067 0.00000 0.00240 0.00241 -1.11594 D66 0.98852 -0.00067 0.00000 0.00009 0.00015 0.98866 D67 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D68 3.13596 -0.00062 0.00000 0.00102 0.00098 3.13694 D69 -3.13596 0.00062 0.00000 -0.00102 -0.00098 -3.13694 D70 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D71 -3.13728 0.00028 0.00000 -0.00268 -0.00267 -3.13995 D72 0.00352 0.00052 0.00000 -0.00052 -0.00050 0.00303 D73 -0.00193 -0.00043 0.00000 -0.00166 -0.00167 -0.00360 D74 3.13887 -0.00019 0.00000 0.00051 0.00050 3.13937 D75 3.13728 -0.00028 0.00000 0.00268 0.00267 3.13995 D76 -0.00352 -0.00052 0.00000 0.00052 0.00050 -0.00303 D77 0.00193 0.00043 0.00000 0.00166 0.00167 0.00360 D78 -3.13887 0.00019 0.00000 -0.00051 -0.00050 -3.13937 D79 -0.00194 -0.00043 0.00000 -0.00166 -0.00167 -0.00360 D80 -3.14159 -0.00031 0.00000 -0.00206 -0.00206 3.13953 D81 3.13887 -0.00019 0.00000 0.00051 0.00050 3.13937 D82 -0.00079 -0.00007 0.00000 0.00011 0.00011 -0.00068 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 -3.13966 0.00012 0.00000 -0.00040 -0.00040 -3.14005 D85 3.13966 -0.00012 0.00000 0.00040 0.00040 3.14005 D86 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.00194 0.00043 0.00000 0.00166 0.00167 0.00360 D88 -3.13887 0.00019 0.00000 -0.00051 -0.00050 -3.13937 D89 3.14159 0.00031 0.00000 0.00206 0.00206 -3.13953 D90 0.00079 0.00007 0.00000 -0.00011 -0.00011 0.00068 D91 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D92 2.12731 0.00044 0.00000 0.00654 0.00660 2.13392 D93 -2.14372 -0.00007 0.00000 0.00203 0.00202 -2.14171 D94 -2.12731 -0.00044 0.00000 -0.00654 -0.00660 -2.13392 D95 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D96 2.01215 -0.00050 0.00000 -0.00451 -0.00459 2.00756 D97 2.14372 0.00007 0.00000 -0.00203 -0.00202 2.14171 D98 -2.01215 0.00050 0.00000 0.00451 0.00459 -2.00756 D99 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D100 -2.24409 -0.00227 0.00000 0.00661 0.00679 -2.23730 D101 0.87595 -0.00119 0.00000 0.01269 0.01285 0.88881 D102 -0.15461 0.00071 0.00000 0.00845 0.00864 -0.14597 D103 2.96543 0.00179 0.00000 0.01454 0.01470 2.98013 D104 1.90375 0.00004 0.00000 0.00862 0.00873 1.91247 D105 -1.25940 0.00111 0.00000 0.01470 0.01479 -1.24461 D106 -0.87595 0.00119 0.00000 -0.01269 -0.01285 -0.88881 D107 2.24409 0.00227 0.00000 -0.00661 -0.00679 2.23730 D108 -2.96543 -0.00179 0.00000 -0.01454 -0.01470 -2.98013 D109 0.15461 -0.00071 0.00000 -0.00845 -0.00864 0.14597 D110 1.25940 -0.00111 0.00000 -0.01470 -0.01479 1.24461 D111 -1.90375 -0.00004 0.00000 -0.00862 -0.00873 -1.91247 D112 -0.27227 0.00318 0.00000 0.01995 0.01989 -0.25238 D113 2.84802 0.00466 0.00000 0.02712 0.02667 2.87469 D114 0.27227 -0.00318 0.00000 -0.01995 -0.01989 0.25238 D115 -2.84802 -0.00466 0.00000 -0.02712 -0.02667 -2.87469 Item Value Threshold Converged? Maximum Force 0.055140 0.000450 NO RMS Force 0.013571 0.000300 NO Maximum Displacement 0.164527 0.001800 NO RMS Displacement 0.041698 0.001200 NO Predicted change in Energy=-3.686392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004876 -0.001950 -0.000094 2 6 0 -0.025923 0.006825 1.523506 3 6 0 1.231503 0.006825 2.102935 4 6 0 1.363710 0.026024 3.475957 5 6 0 0.231806 0.040378 4.269103 6 6 0 -1.023121 0.040378 3.690826 7 6 0 -1.155576 0.026024 2.315055 8 1 0 -2.144883 0.031952 1.856827 9 1 0 -1.912255 0.055267 4.321508 10 1 0 0.330036 0.055267 5.354769 11 1 0 2.354803 0.031952 3.930308 12 6 0 2.376057 -0.001950 1.097054 13 6 0 2.118512 -1.189662 0.177941 14 6 0 0.861151 -1.189662 -0.401458 15 6 0 0.493074 -2.203113 -1.261225 16 6 0 1.386501 -3.221916 -1.537720 17 6 0 2.640969 -3.221916 -0.959654 18 6 0 3.011239 -2.203113 -0.100840 19 1 0 4.002322 -2.200799 0.354720 20 1 0 3.341895 -4.026849 -1.182266 21 1 0 1.100337 -4.026849 -2.215188 22 1 0 -0.497145 -2.200799 -1.718660 23 1 0 3.361802 -0.035459 1.573565 24 6 0 2.193220 1.258933 0.208539 25 6 0 0.789353 1.258933 -0.438371 26 6 0 0.176902 2.566446 0.033688 27 8 0 -0.956850 2.930673 -0.089394 28 8 0 1.127794 3.321384 0.673904 29 6 0 2.232275 2.566446 0.980816 30 8 0 3.062439 2.930673 1.762717 31 1 0 0.853112 1.305869 -1.535542 32 1 0 2.985856 1.305869 -0.552762 33 1 0 -1.007554 -0.035459 -0.439859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523771 0.000000 3 C 2.439558 1.384506 0.000000 4 C 3.735872 2.396562 1.379505 0.000000 5 C 4.275963 2.757871 2.385960 1.382207 0.000000 6 C 3.829034 2.385960 2.757871 2.396527 1.381755 7 C 2.585499 1.379505 2.396562 2.773896 2.396527 8 H 2.833537 2.145163 3.385437 3.864174 3.386414 9 H 4.724152 3.374820 3.848068 3.383454 2.144753 10 H 5.365631 3.848068 3.374820 2.144591 1.090202 11 H 4.584463 3.385437 2.145163 1.090291 2.149877 12 C 2.621560 2.439558 1.523771 2.585499 3.829034 13 C 2.439495 2.800130 2.433921 3.595069 4.670146 14 C 1.523731 2.433921 2.800130 4.094484 4.870648 15 C 2.585252 3.592759 4.092271 5.307348 5.973780 16 C 3.829935 4.668064 4.868590 5.973825 6.759814 17 C 4.276614 4.868590 4.668064 5.644036 6.617139 18 C 3.735267 4.092271 3.592759 4.525138 5.644015 19 H 4.584590 4.739876 3.950607 4.654367 5.878951 20 H 5.366397 5.910493 5.613985 6.483674 7.478797 21 H 4.725246 5.613985 5.910493 6.991729 7.703423 22 H 2.833855 3.950607 4.739876 5.950258 6.434870 23 H 3.716456 3.388358 2.195494 2.759573 4.131411 24 C 2.542633 2.867317 2.466052 3.589453 4.671210 25 C 1.553291 2.466052 2.867317 4.143901 4.894492 26 C 2.575042 2.968561 3.456244 4.439760 4.931813 27 O 3.084560 3.466549 4.259588 5.151089 5.363135 28 O 3.575159 3.610981 3.610981 4.332038 4.949066 29 C 3.544529 3.456244 2.968561 3.665225 4.603882 30 O 4.595237 4.259588 3.466549 3.775958 4.759019 31 H 2.191834 3.437731 3.881909 5.197484 5.973391 32 H 3.310636 3.881909 3.437731 4.527685 5.695318 33 H 1.095390 2.195494 3.388358 4.578241 4.869917 6 7 8 9 10 6 C 0.000000 7 C 1.382207 0.000000 8 H 2.149877 1.090291 0.000000 9 H 1.090202 2.144591 2.475745 0.000000 10 H 2.144753 3.383454 4.285016 2.468906 0.000000 11 H 3.386414 3.864174 4.954442 4.285016 2.475745 12 C 4.275963 3.735872 4.584463 5.365631 4.724152 13 C 4.870648 4.094484 4.742103 5.913212 5.616764 14 C 4.670146 3.595069 3.953282 5.616764 5.913212 15 C 5.644015 4.525138 4.655812 6.484813 6.992727 16 C 6.617139 5.644036 5.880585 7.480125 7.704703 17 C 6.759814 5.973825 6.436195 7.704703 7.480125 18 C 5.973780 5.307348 5.950930 6.992727 6.484813 19 H 6.434870 5.950258 6.710412 7.470439 6.601212 20 H 7.703423 6.991729 7.470922 8.634888 8.274526 21 H 7.478797 6.483674 6.602017 8.274526 8.634888 22 H 5.878951 4.654367 4.525962 6.601212 7.470439 23 H 4.869917 4.578241 5.514377 5.947697 4.847405 24 C 4.894492 4.143901 4.800153 5.934665 5.603923 25 C 4.671210 3.589453 3.922137 5.603923 5.934665 26 C 4.603882 3.665225 3.890781 5.390361 5.885862 27 O 4.759019 3.775958 3.688060 5.351338 6.289909 28 O 4.949066 4.332038 4.788536 5.763196 5.763196 29 C 4.931813 4.439760 5.133280 5.885862 5.390361 30 O 5.363135 5.151089 5.960507 6.289909 5.351338 31 H 5.695318 4.527685 4.703085 6.596689 7.022393 32 H 5.973391 5.197484 5.809773 7.022393 6.596689 33 H 4.131411 2.759573 2.563753 4.847405 5.947697 11 12 13 14 15 11 H 0.000000 12 C 2.833537 0.000000 13 C 3.953282 1.523731 0.000000 14 C 4.742103 2.439495 1.384435 0.000000 15 C 5.950930 3.735267 2.395899 1.379044 0.000000 16 C 6.436195 4.276614 2.758512 2.386868 1.382975 17 C 5.880585 3.829935 2.386868 2.758512 2.396321 18 C 4.655812 2.585252 1.379044 2.395899 2.772660 19 H 4.525962 2.833855 2.145318 3.385433 3.863431 20 H 6.602017 4.725246 3.375864 3.848815 3.383493 21 H 7.470922 5.366397 3.848815 3.375864 2.145886 22 H 6.710412 4.584590 3.385433 2.145318 1.090774 23 H 2.563753 1.095390 2.196752 3.389122 4.578684 24 C 3.922137 1.553291 2.449925 2.853440 4.127525 25 C 4.800153 2.542633 2.853440 2.449925 3.570803 26 C 5.133280 3.544529 4.230722 3.842642 4.952318 27 O 5.960507 4.595237 5.148445 4.514386 5.461798 28 O 4.788536 3.575159 4.645109 4.645109 5.887925 29 C 3.890781 2.575042 3.842642 4.230722 5.549798 30 O 3.688060 3.084560 4.514386 5.148445 6.488577 31 H 5.809773 3.310636 3.280997 2.741147 3.538055 32 H 4.703085 2.191834 2.741147 3.280997 4.362205 33 H 5.514377 3.716456 3.389122 2.196752 2.761385 16 17 18 19 20 16 C 0.000000 17 C 1.381249 0.000000 18 C 2.396321 1.382975 0.000000 19 H 3.386226 2.150242 1.090774 0.000000 20 H 2.144255 1.090307 2.145886 2.476479 0.000000 21 H 1.090307 2.144255 3.383493 4.284904 2.468098 22 H 2.150242 3.386226 3.863431 4.954201 4.284904 23 H 4.871900 4.134042 2.761385 2.566037 4.850380 24 C 4.876292 4.652221 3.570803 3.906912 5.585094 25 C 4.652221 4.876292 4.127525 4.787683 5.916784 26 C 6.118626 6.368947 5.549798 6.120745 7.413991 27 O 6.741164 7.180251 6.488577 7.150010 8.251102 28 O 6.911800 6.911800 5.887925 6.233722 7.895830 29 C 6.368947 6.118626 4.952318 5.123640 7.027212 30 O 7.180251 6.741164 5.461798 5.403503 7.560300 31 H 4.559095 4.901930 4.362205 5.078123 5.895483 32 H 4.901930 4.559095 3.538055 3.762107 5.381535 33 H 4.134042 4.871900 4.578684 5.515334 5.949795 21 22 23 24 25 21 H 0.000000 22 H 2.476479 0.000000 23 H 5.949795 5.515334 0.000000 24 C 5.916784 4.787683 2.214572 0.000000 25 C 5.585094 3.906912 3.512951 1.545747 0.000000 26 C 7.027212 5.123640 4.391437 2.409503 1.519055 27 O 7.560300 5.403503 5.496738 3.578607 2.442484 28 O 7.895830 6.233722 4.131413 2.367573 2.367573 29 C 7.413991 6.120745 2.897774 1.519055 2.409503 30 O 8.251102 7.150010 2.987196 2.442484 3.578607 31 H 5.381535 3.762107 4.214170 2.199980 1.100024 32 H 5.895483 5.078123 2.542000 1.100024 2.199980 33 H 4.850380 2.566037 4.810940 3.512951 2.214572 26 27 28 29 30 26 C 0.000000 27 O 1.197165 0.000000 28 O 1.372590 2.254112 0.000000 29 C 2.263097 3.383567 1.372590 0.000000 30 O 3.383567 4.425495 2.254112 1.197165 0.000000 31 H 2.123393 2.829717 3.003232 3.134198 4.289479 32 H 3.134198 4.289479 3.003232 2.123393 2.829717 33 H 2.897774 2.987196 4.131413 4.391437 5.496738 31 32 33 31 H 0.000000 32 H 2.348287 0.000000 33 H 2.542000 4.214170 0.000000 Stoichiometry C18H12O3 Framework group CS[SG(O),X(C18H12O2)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146617 0.349835 1.310780 2 6 0 -1.027229 -0.399424 0.692253 3 6 0 -1.027229 -0.399424 -0.692253 4 6 0 -2.025504 -1.050484 -1.386948 5 6 0 -3.028387 -1.698719 -0.690878 6 6 0 -3.028387 -1.698719 0.690878 7 6 0 -2.025504 -1.050484 1.386948 8 1 0 -2.020540 -1.054365 2.477221 9 1 0 -3.820125 -2.214681 1.234453 10 1 0 -3.820125 -2.214681 -1.234453 11 1 0 -2.020540 -1.054365 -2.477221 12 6 0 0.146617 0.349835 -1.310780 13 6 0 0.129139 1.742254 -0.692217 14 6 0 0.129139 1.742254 0.692217 15 6 0 0.119728 2.933842 1.386330 16 6 0 0.105957 4.129009 0.690624 17 6 0 0.105957 4.129009 -0.690624 18 6 0 0.119728 2.933842 -1.386330 19 1 0 0.121834 2.932434 -2.477101 20 1 0 0.096521 5.074192 -1.234049 21 1 0 0.096521 5.074192 1.234049 22 1 0 0.121834 2.932434 2.477101 23 1 0 0.111646 0.367417 -2.405470 24 6 0 1.436474 -0.328133 -0.772874 25 6 0 1.436474 -0.328133 0.772874 26 6 0 1.553247 -1.799610 1.131548 27 8 0 1.440322 -2.301070 2.212747 28 8 0 1.800119 -2.536262 -0.000000 29 6 0 1.553247 -1.799610 -1.131548 30 8 0 1.440322 -2.301070 -2.212747 31 1 0 2.327365 0.177187 1.174144 32 1 0 2.327365 0.177187 -1.174144 33 1 0 0.111646 0.367417 2.405470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4835747 0.3058585 0.2739891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 347 symmetry adapted cartesian basis functions of A' symmetry. There are 334 symmetry adapted cartesian basis functions of A" symmetry. There are 325 symmetry adapted basis functions of A' symmetry. There are 314 symmetry adapted basis functions of A" symmetry. 639 basis functions, 978 primitive gaussians, 681 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1650.8880350622 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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= 639 RedAO= T EigKep= 1.15D-06 NBF= 325 314 NBsUse= 635 1.00D-06 EigRej= 7.46D-07 NBFU= 325 310 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199566/Gau-601305.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999960 -0.000000 -0.000000 -0.008924 Ang= -1.02 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') 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) = -919.104505180 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0038 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 0.000826921 -0.005621699 0.004559089 2 6 -0.007465803 0.001090874 -0.011481959 3 6 0.013579012 0.001090874 -0.001784388 4 6 0.013181427 0.000007421 0.004730477 5 6 0.000421588 -0.000017599 0.014262820 6 6 -0.011116373 -0.000017599 0.008946062 7 6 -0.012160034 0.000007421 -0.006947013 8 1 0.003540919 0.000259197 0.001689722 9 1 0.003491689 -0.000097407 -0.002593414 10 1 -0.000297059 -0.000097407 -0.004339291 11 1 -0.003585045 0.000259197 -0.001593963 12 6 -0.004003029 -0.005621699 0.002333421 13 6 0.009577225 0.007154031 0.006839647 14 6 -0.011421758 0.007154031 -0.002836804 15 6 -0.012884209 0.001675470 -0.005135991 16 6 -0.002689268 -0.011219843 -0.008875705 17 6 0.008494448 -0.011219843 -0.003722184 18 6 0.012275200 0.001675470 0.006457609 19 1 -0.003518751 -0.000150473 -0.001608176 20 1 -0.002772937 0.003199163 0.001054025 21 1 0.001000315 0.003199163 0.002792762 22 1 0.003508653 -0.000150473 0.001630092 23 1 -0.004125537 0.001393946 -0.002378613 24 6 0.002365970 0.003467518 -0.006501983 25 6 0.003405579 0.003467518 -0.006022925 26 6 -0.018679056 -0.006758972 -0.008305655 27 8 0.011625221 0.000981211 0.000134929 28 8 -0.003707741 0.011038952 0.008046214 29 6 0.018449660 -0.006758972 0.008803469 30 8 -0.007655474 0.000981211 -0.008749725 31 1 -0.001584877 -0.000882316 0.004729241 32 1 -0.002565433 -0.000882316 0.004277395 33 1 0.004488560 0.001393946 0.001590813 ------------------------------------------------------------------- Cartesian Forces: Max 0.018679056 RMS 0.006539391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012702924 RMS 0.003086942 Search for a local minimum. Step number 2 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.57D-02 DEPred=-3.69D-02 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4119D-01 Trust test= 9.69D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00891 0.00952 0.01551 0.01572 Eigenvalues --- 0.01576 0.01831 0.01921 0.02042 0.02243 Eigenvalues --- 0.02697 0.02840 0.02842 0.02843 0.02844 Eigenvalues --- 0.02844 0.02845 0.02856 0.02856 0.02856 Eigenvalues --- 0.02857 0.02857 0.02858 0.03344 0.04150 Eigenvalues --- 0.04647 0.04684 0.05431 0.05496 0.05538 Eigenvalues --- 0.05813 0.06564 0.08147 0.08660 0.09442 Eigenvalues --- 0.10018 0.12239 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16249 0.20356 0.21908 0.22000 0.22000 Eigenvalues --- 0.22618 0.22645 0.24295 0.24342 0.24599 Eigenvalues --- 0.24617 0.24997 0.25063 0.28015 0.28505 Eigenvalues --- 0.28868 0.29173 0.29482 0.30734 0.30830 Eigenvalues --- 0.31765 0.31854 0.32001 0.32016 0.33007 Eigenvalues --- 0.33264 0.33266 0.33267 0.33330 0.33366 Eigenvalues --- 0.33366 0.33366 0.43956 0.46743 0.48367 Eigenvalues --- 0.50444 0.50545 0.50576 0.53446 0.54505 Eigenvalues --- 0.56523 0.56548 0.56763 0.56765 0.56818 Eigenvalues --- 0.60225 0.98112 0.99071 RFO step: Lambda=-3.43472161D-03 EMin= 4.75568372D-03 Quartic linear search produced a step of 0.31545. Iteration 1 RMS(Cart)= 0.02675311 RMS(Int)= 0.00100570 Iteration 2 RMS(Cart)= 0.00111033 RMS(Int)= 0.00020149 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00020149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020149 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87951 -0.00084 0.00529 -0.01012 -0.00484 2.87467 R2 2.87943 -0.00123 0.00486 -0.00904 -0.00414 2.87530 R3 2.93529 0.00273 0.00581 0.00426 0.01005 2.94534 R4 2.06999 -0.00479 -0.01212 -0.00515 -0.01728 2.05271 R5 2.61634 0.01270 0.02377 0.00164 0.02541 2.64175 R6 2.60689 0.00891 0.02274 -0.00565 0.01709 2.62398 R7 2.60689 0.00891 0.02274 -0.00565 0.01709 2.62398 R8 2.87951 -0.00084 0.00529 -0.01012 -0.00484 2.87467 R9 2.61199 0.01062 0.02360 -0.00237 0.02122 2.63322 R10 2.06035 -0.00392 -0.00750 -0.00646 -0.01396 2.04639 R11 2.61114 0.00998 0.02273 -0.00264 0.02007 2.63121 R12 2.06018 -0.00435 -0.00810 -0.00747 -0.01557 2.04461 R13 2.61199 0.01062 0.02360 -0.00237 0.02122 2.63322 R14 2.06018 -0.00435 -0.00810 -0.00747 -0.01557 2.04461 R15 2.06035 -0.00392 -0.00750 -0.00646 -0.01396 2.04639 R16 2.87943 -0.00123 0.00486 -0.00904 -0.00414 2.87530 R17 2.06999 -0.00479 -0.01212 -0.00515 -0.01728 2.05271 R18 2.93529 0.00273 0.00581 0.00426 0.01005 2.94534 R19 2.61620 0.01190 0.02330 0.00306 0.02645 2.64266 R20 2.60602 0.00879 0.02250 -0.00581 0.01669 2.62270 R21 2.60602 0.00879 0.02250 -0.00581 0.01669 2.62270 R22 2.61344 0.01095 0.02402 -0.00192 0.02210 2.63554 R23 2.06126 -0.00387 -0.00722 -0.00659 -0.01381 2.04746 R24 2.61018 0.00977 0.02259 -0.00268 0.01991 2.63009 R25 2.06038 -0.00436 -0.00805 -0.00757 -0.01562 2.04476 R26 2.61344 0.01095 0.02402 -0.00192 0.02210 2.63554 R27 2.06038 -0.00436 -0.00805 -0.00757 -0.01562 2.04476 R28 2.06126 -0.00387 -0.00722 -0.00659 -0.01381 2.04746 R29 2.92104 0.00244 0.00161 -0.00263 -0.00112 2.91992 R30 2.87060 0.00066 0.00300 -0.00250 0.00049 2.87109 R31 2.07874 -0.00485 -0.01021 -0.00772 -0.01794 2.06081 R32 2.87060 0.00066 0.00300 -0.00250 0.00049 2.87109 R33 2.07874 -0.00485 -0.01021 -0.00772 -0.01794 2.06081 R34 2.26231 -0.01072 -0.00877 -0.00433 -0.01310 2.24921 R35 2.59382 0.00860 0.00583 0.01830 0.02414 2.61796 R36 2.59382 0.00860 0.00583 0.01830 0.02414 2.61796 R37 2.26231 -0.01072 -0.00877 -0.00433 -0.01310 2.24921 A1 1.85013 0.00260 0.00880 0.01690 0.02573 1.87586 A2 1.85930 0.00028 0.00161 0.00694 0.00842 1.86772 A3 1.97030 -0.00079 -0.00334 -0.00283 -0.00625 1.96404 A4 1.84191 -0.00028 -0.00100 -0.00235 -0.00378 1.83813 A5 1.97214 -0.00086 -0.00243 0.00102 -0.00152 1.97062 A6 1.96016 -0.00070 -0.00264 -0.01764 -0.02021 1.93995 A7 1.98878 -0.00136 -0.00436 -0.00614 -0.01044 1.97834 A8 2.19582 0.00127 0.00470 0.00424 0.00889 2.20471 A9 2.09854 0.00009 -0.00035 0.00191 0.00155 2.10009 A10 2.09854 0.00009 -0.00035 0.00191 0.00155 2.10009 A11 1.98878 -0.00136 -0.00436 -0.00614 -0.01044 1.97834 A12 2.19582 0.00127 0.00470 0.00424 0.00889 2.20471 A13 2.08609 -0.00040 0.00065 -0.00405 -0.00340 2.08269 A14 2.09666 0.00025 -0.00054 0.00270 0.00216 2.09882 A15 2.10043 0.00015 -0.00011 0.00135 0.00124 2.10167 A16 2.09855 0.00031 -0.00030 0.00212 0.00181 2.10036 A17 2.09185 -0.00025 0.00025 -0.00198 -0.00172 2.09013 A18 2.09278 -0.00006 0.00005 -0.00015 -0.00010 2.09268 A19 2.09855 0.00031 -0.00030 0.00212 0.00181 2.10036 A20 2.09278 -0.00006 0.00005 -0.00015 -0.00010 2.09268 A21 2.09185 -0.00025 0.00025 -0.00198 -0.00172 2.09013 A22 2.08609 -0.00040 0.00065 -0.00405 -0.00340 2.08269 A23 2.09666 0.00025 -0.00054 0.00270 0.00216 2.09882 A24 2.10043 0.00015 -0.00011 0.00135 0.00124 2.10167 A25 1.85013 0.00260 0.00880 0.01690 0.02573 1.87586 A26 1.97030 -0.00079 -0.00334 -0.00283 -0.00625 1.96404 A27 1.85930 0.00028 0.00161 0.00694 0.00842 1.86772 A28 1.97214 -0.00086 -0.00243 0.00102 -0.00152 1.97062 A29 1.84191 -0.00028 -0.00100 -0.00235 -0.00378 1.83813 A30 1.96016 -0.00070 -0.00264 -0.01764 -0.02021 1.93995 A31 1.98882 -0.00114 -0.00420 -0.00658 -0.01074 1.97808 A32 2.19611 0.00101 0.00458 0.00483 0.00939 2.20550 A33 2.09824 0.00013 -0.00037 0.00175 0.00136 2.09961 A34 1.98882 -0.00114 -0.00420 -0.00658 -0.01074 1.97808 A35 2.19611 0.00101 0.00458 0.00483 0.00939 2.20550 A36 2.09824 0.00013 -0.00037 0.00175 0.00136 2.09961 A37 2.08702 -0.00025 0.00093 -0.00391 -0.00297 2.08404 A38 2.09694 0.00024 -0.00058 0.00306 0.00247 2.09941 A39 2.09923 0.00000 -0.00035 0.00084 0.00048 2.09972 A40 2.09792 0.00012 -0.00056 0.00215 0.00160 2.09952 A41 2.09270 -0.00017 0.00044 -0.00219 -0.00176 2.09094 A42 2.09256 0.00005 0.00012 0.00004 0.00016 2.09272 A43 2.09792 0.00012 -0.00056 0.00215 0.00160 2.09952 A44 2.09256 0.00005 0.00012 0.00004 0.00016 2.09272 A45 2.09270 -0.00017 0.00044 -0.00219 -0.00176 2.09094 A46 2.08702 -0.00025 0.00093 -0.00391 -0.00297 2.08404 A47 2.09694 0.00024 -0.00058 0.00306 0.00247 2.09941 A48 2.09923 0.00000 -0.00035 0.00084 0.00048 2.09972 A49 1.92442 0.00010 -0.00006 -0.00712 -0.00711 1.91731 A50 1.98763 -0.00110 0.00217 -0.00175 0.00067 1.98830 A51 1.92378 -0.00005 -0.00091 -0.00634 -0.00722 1.91656 A52 1.80916 0.00154 -0.00078 0.01004 0.00902 1.81818 A53 1.94420 -0.00007 0.00082 0.00602 0.00670 1.95089 A54 1.87192 -0.00036 -0.00120 0.00052 -0.00073 1.87119 A55 1.92442 0.00010 -0.00006 -0.00712 -0.00711 1.91731 A56 1.98763 -0.00110 0.00217 -0.00175 0.00067 1.98830 A57 1.92378 -0.00005 -0.00091 -0.00634 -0.00722 1.91656 A58 1.80916 0.00154 -0.00078 0.01004 0.00902 1.81818 A59 1.94420 -0.00007 0.00082 0.00602 0.00670 1.95089 A60 1.87192 -0.00036 -0.00120 0.00052 -0.00073 1.87119 A61 2.22906 0.00412 0.00928 0.00991 0.01884 2.24790 A62 1.91671 -0.00037 0.00537 -0.00710 -0.00281 1.91389 A63 2.13731 -0.00373 -0.01461 -0.00199 -0.01689 2.12043 A64 1.93824 -0.00194 -0.00754 0.01499 0.00647 1.94472 A65 1.91671 -0.00037 0.00537 -0.00710 -0.00281 1.91389 A66 2.22906 0.00412 0.00928 0.00991 0.01884 2.24790 A67 2.13731 -0.00373 -0.01461 -0.00199 -0.01689 2.12043 D1 0.94035 0.00042 0.00162 -0.00019 0.00152 0.94187 D2 -2.21169 0.00034 0.00154 0.00059 0.00220 -2.20949 D3 -1.01564 -0.00053 -0.00166 -0.00790 -0.00955 -1.02519 D4 2.11550 -0.00060 -0.00174 -0.00712 -0.00886 2.10664 D5 3.10825 0.00067 0.00269 0.01122 0.01391 3.12216 D6 -0.04379 0.00059 0.00260 0.01200 0.01459 -0.02920 D7 -0.94037 -0.00055 -0.00172 0.00046 -0.00134 -0.94171 D8 2.20618 -0.00047 -0.00203 -0.00200 -0.00404 2.20214 D9 1.02773 0.00074 0.00331 0.01438 0.01755 1.04528 D10 -2.10890 0.00082 0.00300 0.01192 0.01485 -2.09405 D11 -3.10713 -0.00085 -0.00222 -0.00858 -0.01092 -3.11805 D12 0.03943 -0.00077 -0.00252 -0.01104 -0.01362 0.02580 D13 0.97532 0.00143 0.00434 0.00738 0.01171 0.98703 D14 -1.04963 0.00011 0.00400 0.00062 0.00472 -1.04491 D15 3.12895 0.00137 0.00472 0.00579 0.01046 3.13941 D16 -0.98635 -0.00150 -0.00578 -0.01356 -0.01928 -1.00563 D17 -3.01131 -0.00282 -0.00611 -0.02032 -0.02627 -3.03758 D18 1.16728 -0.00156 -0.00540 -0.01515 -0.02053 1.14675 D19 3.14089 0.00018 -0.00042 -0.00256 -0.00304 3.13785 D20 1.11594 -0.00114 -0.00076 -0.00932 -0.01003 1.10591 D21 -0.98866 0.00012 -0.00005 -0.00414 -0.00429 -0.99295 D22 3.13178 -0.00006 -0.00004 0.00075 0.00069 3.13247 D23 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -3.13178 0.00006 0.00004 -0.00075 -0.00069 -3.13247 D26 -3.13460 -0.00010 -0.00081 -0.00552 -0.00632 -3.14092 D27 0.00473 -0.00008 -0.00049 -0.00537 -0.00585 -0.00112 D28 -0.00406 -0.00019 -0.00092 -0.00473 -0.00566 -0.00972 D29 3.13527 -0.00017 -0.00060 -0.00459 -0.00519 3.13008 D30 0.00406 0.00019 0.00092 0.00473 0.00566 0.00972 D31 -3.13527 0.00017 0.00060 0.00459 0.00519 -3.13008 D32 3.13460 0.00010 0.00081 0.00552 0.00632 3.14092 D33 -0.00473 0.00008 0.00049 0.00537 0.00585 0.00112 D34 -0.94035 -0.00042 -0.00162 0.00019 -0.00152 -0.94187 D35 -3.10825 -0.00067 -0.00269 -0.01122 -0.01391 -3.12216 D36 1.01564 0.00053 0.00166 0.00790 0.00955 1.02519 D37 2.21169 -0.00034 -0.00154 -0.00059 -0.00220 2.20949 D38 0.04379 -0.00059 -0.00260 -0.01200 -0.01459 0.02920 D39 -2.11550 0.00060 0.00174 0.00712 0.00886 -2.10664 D40 -0.00406 -0.00019 -0.00092 -0.00473 -0.00566 -0.00972 D41 3.14127 -0.00009 -0.00047 -0.00244 -0.00292 3.13835 D42 3.13526 -0.00017 -0.00060 -0.00458 -0.00519 3.13008 D43 -0.00259 -0.00007 -0.00015 -0.00230 -0.00245 -0.00504 D44 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D45 -3.13786 0.00010 0.00045 0.00229 0.00275 -3.13511 D46 3.13786 -0.00010 -0.00045 -0.00229 -0.00275 3.13511 D47 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D48 0.00406 0.00019 0.00092 0.00473 0.00566 0.00972 D49 -3.13526 0.00017 0.00060 0.00458 0.00519 -3.13008 D50 -3.14127 0.00009 0.00047 0.00244 0.00292 -3.13835 D51 0.00259 0.00007 0.00015 0.00230 0.00245 0.00504 D52 0.94037 0.00055 0.00172 -0.00046 0.00134 0.94171 D53 -2.20618 0.00047 0.00203 0.00200 0.00404 -2.20214 D54 3.10713 0.00085 0.00222 0.00858 0.01092 3.11805 D55 -0.03943 0.00077 0.00252 0.01104 0.01362 -0.02580 D56 -1.02773 -0.00074 -0.00331 -0.01438 -0.01755 -1.04528 D57 2.10890 -0.00082 -0.00300 -0.01192 -0.01485 2.09405 D58 -0.97532 -0.00143 -0.00434 -0.00738 -0.01171 -0.98703 D59 1.04963 -0.00011 -0.00400 -0.00062 -0.00472 1.04491 D60 -3.12895 -0.00137 -0.00472 -0.00579 -0.01046 -3.13941 D61 0.98635 0.00150 0.00578 0.01356 0.01928 1.00563 D62 3.01131 0.00282 0.00611 0.02032 0.02627 3.03758 D63 -1.16728 0.00156 0.00540 0.01515 0.02053 -1.14675 D64 -3.14089 -0.00018 0.00042 0.00256 0.00304 -3.13785 D65 -1.11594 0.00114 0.00076 0.00932 0.01003 -1.10591 D66 0.98866 -0.00012 0.00005 0.00414 0.00429 0.99295 D67 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D68 3.13694 -0.00007 0.00031 0.00232 0.00255 3.13949 D69 -3.13694 0.00007 -0.00031 -0.00232 -0.00255 -3.13949 D70 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -3.13995 -0.00003 -0.00084 -0.00427 -0.00508 3.13816 D72 0.00303 0.00011 -0.00016 0.00020 0.00008 0.00311 D73 -0.00360 -0.00011 -0.00053 -0.00170 -0.00224 -0.00584 D74 3.13937 0.00003 0.00016 0.00278 0.00293 -3.14089 D75 3.13995 0.00003 0.00084 0.00427 0.00508 -3.13816 D76 -0.00303 -0.00011 0.00016 -0.00020 -0.00008 -0.00311 D77 0.00360 0.00011 0.00053 0.00170 0.00224 0.00584 D78 -3.13937 -0.00003 -0.00016 -0.00278 -0.00293 3.14089 D79 -0.00360 -0.00011 -0.00053 -0.00170 -0.00224 -0.00584 D80 3.13953 -0.00016 -0.00065 -0.00467 -0.00532 3.13421 D81 3.13937 0.00003 0.00016 0.00279 0.00293 -3.14088 D82 -0.00068 -0.00002 0.00003 -0.00018 -0.00016 -0.00084 D83 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D84 -3.14005 -0.00005 -0.00013 -0.00297 -0.00308 3.14005 D85 3.14005 0.00005 0.00013 0.00297 0.00308 -3.14005 D86 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.00360 0.00011 0.00053 0.00170 0.00224 0.00584 D88 -3.13937 -0.00003 -0.00016 -0.00279 -0.00293 3.14088 D89 -3.13953 0.00016 0.00065 0.00467 0.00532 -3.13421 D90 0.00068 0.00002 -0.00003 0.00018 0.00016 0.00084 D91 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D92 2.13392 -0.00034 0.00208 0.00013 0.00238 2.13629 D93 -2.14171 0.00004 0.00064 0.00894 0.00960 -2.13210 D94 -2.13392 0.00034 -0.00208 -0.00013 -0.00238 -2.13629 D95 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D96 2.00756 0.00039 -0.00145 0.00881 0.00723 2.01479 D97 2.14171 -0.00004 -0.00064 -0.00894 -0.00960 2.13210 D98 -2.00756 -0.00039 0.00145 -0.00881 -0.00723 -2.01479 D99 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D100 -2.23730 0.00015 0.00214 0.04719 0.04957 -2.18773 D101 0.88881 0.00060 0.00405 0.10801 0.11245 1.00126 D102 -0.14597 0.00068 0.00273 0.04411 0.04714 -0.09883 D103 2.98013 0.00114 0.00464 0.10493 0.11002 3.09016 D104 1.91247 0.00118 0.00275 0.05600 0.05882 1.97129 D105 -1.24461 0.00163 0.00467 0.11682 0.12170 -1.12291 D106 -0.88881 -0.00060 -0.00405 -0.10801 -0.11245 -1.00126 D107 2.23730 -0.00015 -0.00214 -0.04719 -0.04957 2.18773 D108 -2.98013 -0.00114 -0.00464 -0.10493 -0.11002 -3.09016 D109 0.14597 -0.00068 -0.00273 -0.04411 -0.04714 0.09883 D110 1.24461 -0.00163 -0.00467 -0.11682 -0.12170 1.12291 D111 -1.91247 -0.00118 -0.00275 -0.05600 -0.05882 -1.97129 D112 -0.25238 0.00166 0.00627 0.07518 0.08174 -0.17064 D113 2.87469 0.00216 0.00841 0.13233 0.13957 3.01427 D114 0.25238 -0.00166 -0.00627 -0.07518 -0.08174 0.17064 D115 -2.87469 -0.00216 -0.00841 -0.13233 -0.13957 -3.01427 Item Value Threshold Converged? Maximum Force 0.012703 0.000450 NO RMS Force 0.003087 0.000300 NO Maximum Displacement 0.177098 0.001800 NO RMS Displacement 0.026696 0.001200 NO Predicted change in Energy=-3.409667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002795 -0.012056 0.016562 2 6 0 -0.039655 0.003884 1.537241 3 6 0 1.229984 0.003884 2.122298 4 6 0 1.365248 0.028491 3.504026 5 6 0 0.222694 0.041377 4.301568 6 6 0 -1.041881 0.041377 3.718845 7 6 0 -1.177913 0.028491 2.332122 8 1 0 -2.160714 0.039230 1.877517 9 1 0 -1.924224 0.057507 4.344825 10 1 0 0.320088 0.057507 5.379017 11 1 0 2.349361 0.039230 3.955785 12 6 0 2.362043 -0.012056 1.106293 13 6 0 2.126250 -1.194228 0.177874 14 6 0 0.856175 -1.194228 -0.407384 15 6 0 0.488399 -2.206850 -1.282332 16 6 0 1.394303 -3.228256 -1.567239 17 6 0 2.658340 -3.228256 -0.984764 18 6 0 3.030322 -2.206850 -0.111000 19 1 0 4.014058 -2.207021 0.343053 20 1 0 3.355697 -4.024602 -1.209128 21 1 0 1.111790 -4.024602 -2.243133 22 1 0 -0.495900 -2.207021 -1.735162 23 1 0 3.341766 -0.031371 1.575016 24 6 0 2.190865 1.253600 0.212942 25 6 0 0.787537 1.253600 -0.433720 26 6 0 0.166942 2.562643 0.024088 27 8 0 -0.927645 2.981694 -0.183111 28 8 0 1.106635 3.305724 0.719821 29 6 0 2.246043 2.562643 0.982150 30 8 0 3.114707 2.981694 1.679628 31 1 0 0.843679 1.286405 -1.522312 32 1 0 2.981927 1.286405 -0.536995 33 1 0 -0.995640 -0.031371 -0.423686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521209 0.000000 3 C 2.440107 1.397954 0.000000 4 C 3.746411 2.417148 1.388551 0.000000 5 C 4.291268 2.777002 2.401096 1.393438 0.000000 6 C 3.845706 2.401096 2.777002 2.416730 1.392378 7 C 2.596992 1.388551 2.417148 2.800183 2.416730 8 H 2.849982 2.148471 3.399706 3.883047 3.399509 9 H 4.736095 3.381865 3.858955 3.395352 2.147415 10 H 5.372618 3.858955 3.381865 2.146811 1.081962 11 H 4.588327 3.399706 2.148471 1.082903 2.154596 12 C 2.603838 2.440107 1.521209 2.596992 3.845706 13 C 2.440570 2.823915 2.453477 3.624562 4.706920 14 C 1.521542 2.453477 2.823915 4.129566 4.909404 15 C 2.597213 3.621626 4.126596 5.354889 6.025369 16 C 3.847629 4.705397 4.907791 6.027020 6.819536 17 C 4.292812 4.907791 4.705397 5.694534 6.675940 18 C 3.746089 4.126596 3.621626 4.564825 5.692807 19 H 4.589071 4.769358 3.975535 4.690997 5.924490 20 H 5.374226 5.941351 5.643204 6.527118 7.530981 21 H 4.738042 5.643204 5.941351 7.037161 7.756017 22 H 2.851238 3.975535 4.769358 5.992535 6.481804 23 H 3.689883 3.381816 2.181830 2.762478 4.143427 24 C 2.540196 2.879370 2.476029 3.607460 4.696812 25 C 1.558609 2.476029 2.879370 4.164191 4.920517 26 C 2.580299 2.979859 3.475599 4.468538 4.965554 27 O 3.139706 3.551828 4.340233 5.251070 5.484623 28 O 3.568344 3.589471 3.589471 4.308008 4.926076 29 C 3.552283 3.475599 2.979859 3.682063 4.633493 30 O 4.631106 4.340233 3.551828 3.887215 4.887102 31 H 2.184183 3.433075 3.882946 5.207538 5.987762 32 H 3.301665 3.882946 3.433075 4.530546 5.707465 33 H 1.086246 2.181830 3.381816 4.583044 4.880333 6 7 8 9 10 6 C 0.000000 7 C 1.393438 0.000000 8 H 2.154596 1.082903 0.000000 9 H 1.081962 2.146811 2.478684 0.000000 10 H 2.147415 3.395352 4.291295 2.471131 0.000000 11 H 3.399509 3.883047 4.965881 4.291295 2.478684 12 C 4.291268 3.746411 4.588327 5.372618 4.736095 13 C 4.909404 4.129566 4.773705 5.944465 5.646322 14 C 4.706920 3.624562 3.980428 5.646322 5.944465 15 C 5.692807 4.564825 4.695457 6.527861 7.037700 16 C 6.675940 5.694534 5.931353 7.534014 7.758908 17 C 6.819536 6.027020 6.487865 7.758908 7.534014 18 C 6.025369 5.354889 5.995492 7.037700 6.527861 19 H 6.481804 5.992535 6.747446 7.510357 6.643376 20 H 7.756017 7.037161 7.514845 8.682602 8.323593 21 H 7.530981 6.527118 6.648591 8.323593 8.682602 22 H 5.924490 4.690997 4.568227 6.643376 7.510357 23 H 4.880333 4.583044 5.511241 5.950664 4.858896 24 C 4.920517 4.164191 4.814742 5.952903 5.623058 25 C 4.696812 3.607460 3.938107 5.623058 5.952903 26 C 4.633493 3.682063 3.901384 5.414559 5.913918 27 O 4.887102 3.887215 3.797991 5.481445 6.406635 28 O 4.926076 4.308008 4.762963 5.733906 5.733906 29 C 4.965554 4.468538 5.156434 5.913918 5.414559 30 O 5.484623 5.251070 6.043783 6.406635 5.481445 31 H 5.707465 4.530546 4.705386 6.602634 7.029415 32 H 5.987762 5.207538 5.816534 7.029415 6.602634 33 H 4.143427 2.762478 2.580294 4.858896 5.950664 11 12 13 14 15 11 H 0.000000 12 C 2.849982 0.000000 13 C 3.980428 1.521542 0.000000 14 C 4.773705 2.440570 1.398434 0.000000 15 C 5.995492 3.746089 2.416642 1.387875 0.000000 16 C 6.487865 4.292812 2.778208 2.402523 1.394670 17 C 5.931353 3.847629 2.402523 2.778208 2.416705 18 C 4.695457 2.597213 1.387875 2.416642 2.798819 19 H 4.568227 2.851238 2.148686 3.400166 3.882286 20 H 6.648591 4.738042 3.383243 3.860236 3.395729 21 H 7.514845 5.374226 3.860236 3.383243 2.148483 22 H 6.747446 4.589071 3.400166 2.148686 1.083467 23 H 2.580294 1.086246 2.186715 3.385307 4.586812 24 C 3.938107 1.558609 2.448931 2.856232 4.136296 25 C 4.814742 2.540196 2.856232 2.448931 3.575519 26 C 5.156434 3.552283 4.239884 3.843864 4.955616 27 O 6.043783 4.631106 5.186030 4.546497 5.489486 28 O 4.762963 3.568344 4.645739 4.645739 5.897398 29 C 3.901384 2.580299 3.843864 4.239884 5.564643 30 O 3.797991 3.139706 4.546497 5.186030 6.526230 31 H 5.816534 3.301665 3.269428 2.719699 3.519467 32 H 4.705386 2.184183 2.719699 3.269428 4.356149 33 H 5.511241 3.689883 3.385307 2.186715 2.769902 16 17 18 19 20 16 C 0.000000 17 C 1.391786 0.000000 18 C 2.416705 1.394670 0.000000 19 H 3.399302 2.154991 1.083467 0.000000 20 H 2.146969 1.082041 2.148483 2.479174 0.000000 21 H 1.082041 2.146969 3.395729 4.291283 2.470685 22 H 2.154991 3.399302 3.882286 4.965752 4.291283 23 H 4.887377 4.152062 2.769902 2.589047 4.868012 24 C 4.887800 4.662624 3.575519 3.913676 5.589144 25 C 4.662624 4.887800 4.136296 4.794759 5.920820 26 C 6.129703 6.384306 5.564643 6.136101 7.421642 27 O 6.772794 7.215637 6.526230 7.184709 8.275742 28 O 6.928658 6.928658 5.897398 6.243831 7.906504 29 C 6.384306 6.129703 4.955616 5.126794 7.030279 30 O 7.215637 6.772794 5.489486 5.433050 7.582293 31 H 4.548338 4.895317 4.356149 5.072959 5.883461 32 H 4.895317 4.548338 3.519467 3.747507 5.366401 33 H 4.152062 4.887377 4.586812 5.515289 5.957931 21 22 23 24 25 21 H 0.000000 22 H 2.479174 0.000000 23 H 5.957931 5.515289 0.000000 24 C 5.920820 4.794759 2.197946 0.000000 25 C 5.589144 3.913676 3.494317 1.545154 0.000000 26 C 7.030279 5.126794 4.383354 2.417752 1.519316 27 O 7.582293 5.433050 5.513387 3.587237 2.447644 28 O 7.906504 6.243831 4.106503 2.375647 2.375647 29 C 7.421642 6.136101 2.877673 1.519316 2.417752 30 O 8.275742 7.184709 3.023418 2.447644 3.587237 31 H 5.366401 3.747507 4.191707 2.197064 1.090532 32 H 5.883461 5.072959 2.515275 1.090532 2.197064 33 H 4.868012 2.589047 4.775761 3.494317 2.197946 26 27 28 29 30 26 C 0.000000 27 O 1.190233 0.000000 28 O 1.385365 2.249128 0.000000 29 C 2.289224 3.406719 1.385365 0.000000 30 O 3.406719 4.450888 2.249128 1.190233 0.000000 31 H 2.116154 2.793752 3.028854 3.141296 4.275978 32 H 3.141296 4.275978 3.028854 2.116154 2.793752 33 H 2.877673 3.023418 4.106503 4.383354 5.513387 31 32 33 31 H 0.000000 32 H 2.354348 0.000000 33 H 2.515275 4.191707 0.000000 Stoichiometry C18H12O3 Framework group CS[SG(O),X(C18H12O2)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123047 0.350706 1.301919 2 6 0 -1.046934 -0.411975 0.698977 3 6 0 -1.046934 -0.411975 -0.698977 4 6 0 -2.044977 -1.075619 -1.400092 5 6 0 -3.052864 -1.731633 -0.696189 6 6 0 -3.052864 -1.731633 0.696189 7 6 0 -2.044977 -1.075619 1.400092 8 1 0 -2.037893 -1.083841 2.482940 9 1 0 -3.835617 -2.248366 1.235565 10 1 0 -3.835617 -2.248366 -1.235565 11 1 0 -2.037893 -1.083841 -2.482940 12 6 0 0.123047 0.350706 -1.301919 13 6 0 0.117121 1.747776 -0.699217 14 6 0 0.117121 1.747776 0.699217 15 6 0 0.114561 2.946075 1.399409 16 6 0 0.104896 4.150266 0.695893 17 6 0 0.104896 4.150266 -0.695893 18 6 0 0.114561 2.946075 -1.399409 19 1 0 0.113901 2.945859 -2.482876 20 1 0 0.095917 5.088203 -1.235343 21 1 0 0.095917 5.088203 1.235343 22 1 0 0.113901 2.945859 2.482876 23 1 0 0.099455 0.358595 -2.387881 24 6 0 1.426311 -0.320533 -0.772577 25 6 0 1.426311 -0.320533 0.772577 26 6 0 1.558539 -1.787648 1.144612 27 8 0 1.555576 -2.286095 2.225444 28 8 0 1.755840 -2.542747 -0.000000 29 6 0 1.558539 -1.787648 -1.144612 30 8 0 1.555576 -2.286095 -2.225444 31 1 0 2.298084 0.194805 1.177174 32 1 0 2.298084 0.194805 -1.177174 33 1 0 0.099455 0.358595 2.387881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4749618 0.3034240 0.2705801 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 347 symmetry adapted cartesian basis functions of A' symmetry. There are 334 symmetry adapted cartesian basis functions of A" symmetry. There are 325 symmetry adapted basis functions of A' symmetry. There are 314 symmetry adapted basis functions of A" symmetry. 639 basis functions, 978 primitive gaussians, 681 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1643.3651540288 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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= 639 RedAO= T EigKep= 1.17D-06 NBF= 325 314 NBsUse= 635 1.00D-06 EigRej= 8.29D-07 NBFU= 325 310 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199566/Gau-601305.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000000 0.000000 -0.003131 Ang= -0.36 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A") 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) = -919.108322611 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0040 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 0.001049454 -0.002423547 0.002389513 2 6 -0.001631225 0.000006196 -0.001652761 3 6 0.002316220 0.000006196 0.000166244 4 6 -0.000270373 -0.000140328 -0.001348166 5 6 -0.001057043 0.000135109 -0.000993664 6 6 0.001442135 0.000135109 0.000157971 7 6 0.001200525 -0.000140328 -0.000670368 8 1 -0.000757613 0.000043439 -0.000205626 9 1 -0.000712203 -0.000042883 0.000548187 10 1 0.000045991 -0.000042883 0.000897567 11 1 0.000648536 0.000043439 0.000442336 12 6 -0.002498316 -0.002423547 0.000754680 13 6 0.001852716 0.000120861 0.001317027 14 6 -0.002204901 0.000120861 -0.000552746 15 6 0.000479529 0.001044724 0.000956973 16 6 0.001310349 0.000407890 0.000732610 17 6 -0.001408257 0.000407890 -0.000520139 18 6 -0.001039032 0.001044724 0.000257211 19 1 0.000639128 -0.000121289 0.000252059 20 1 0.000567619 -0.000668036 -0.000177264 21 1 -0.000234027 -0.000668036 -0.000546667 22 1 -0.000606854 -0.000121289 -0.000322096 23 1 0.001556506 0.000246409 0.000517035 24 6 -0.003193792 0.001667466 -0.000587074 25 6 0.002521294 0.001667466 0.002046471 26 6 -0.000647658 0.000302918 -0.006078290 27 8 0.000173988 -0.000549377 0.000661293 28 8 -0.002740089 0.000783593 0.005946300 29 6 0.005041445 0.000302918 -0.003456719 30 8 -0.000615749 -0.000549377 0.000297378 31 1 -0.001057541 -0.000421349 -0.000718846 32 1 0.001233544 -0.000421349 0.000336899 33 1 -0.001404307 0.000246409 -0.000847324 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078290 RMS 0.001507686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002403773 RMS 0.000566649 Search for a local minimum. Step number 3 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -3.82D-03 DEPred=-3.41D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 8.4853D-01 1.2380D+00 Trust test= 1.12D+00 RLast= 4.13D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00476 0.00943 0.01078 0.01121 0.01553 Eigenvalues --- 0.01578 0.01824 0.01930 0.02043 0.02254 Eigenvalues --- 0.02755 0.02840 0.02842 0.02843 0.02844 Eigenvalues --- 0.02844 0.02845 0.02856 0.02856 0.02857 Eigenvalues --- 0.02857 0.02857 0.02860 0.03369 0.04186 Eigenvalues --- 0.04741 0.04817 0.05325 0.05432 0.05466 Eigenvalues --- 0.05756 0.06536 0.08099 0.08750 0.09487 Eigenvalues --- 0.09994 0.11955 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16164 0.20333 0.21835 0.22000 0.22000 Eigenvalues --- 0.22619 0.22650 0.24248 0.24542 0.24601 Eigenvalues --- 0.24610 0.24958 0.24970 0.27632 0.28508 Eigenvalues --- 0.28879 0.29276 0.29577 0.30541 0.30824 Eigenvalues --- 0.31852 0.31854 0.32001 0.32371 0.33264 Eigenvalues --- 0.33266 0.33267 0.33322 0.33365 0.33366 Eigenvalues --- 0.33366 0.34233 0.43745 0.44640 0.48367 Eigenvalues --- 0.50588 0.50646 0.50679 0.53430 0.53995 Eigenvalues --- 0.56420 0.56547 0.56763 0.56765 0.56817 Eigenvalues --- 0.61005 0.98077 0.99071 RFO step: Lambda=-1.71251425D-03 EMin= 4.75985235D-03 Quartic linear search produced a step of 0.08119. Iteration 1 RMS(Cart)= 0.01776143 RMS(Int)= 0.00140741 Iteration 2 RMS(Cart)= 0.00104662 RMS(Int)= 0.00058512 Iteration 3 RMS(Cart)= 0.00000475 RMS(Int)= 0.00058511 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058511 ClnCor: largest displacement from symmetrization is 1.26D-08 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87467 -0.00154 -0.00039 -0.00599 -0.00641 2.86826 R2 2.87530 -0.00118 -0.00034 -0.00463 -0.00486 2.87044 R3 2.94534 0.00176 0.00082 0.00845 0.00920 2.95454 R4 2.05271 0.00162 -0.00140 0.00238 0.00098 2.05369 R5 2.64175 0.00138 0.00206 0.00713 0.00915 2.65090 R6 2.62398 -0.00071 0.00139 0.00186 0.00326 2.62724 R7 2.62398 -0.00071 0.00139 0.00186 0.00326 2.62724 R8 2.87467 -0.00154 -0.00039 -0.00599 -0.00641 2.86826 R9 2.63322 0.00043 0.00172 0.00461 0.00633 2.63954 R10 2.04639 0.00077 -0.00113 0.00009 -0.00104 2.04535 R11 2.63121 -0.00069 0.00163 0.00226 0.00388 2.63509 R12 2.04461 0.00090 -0.00126 0.00022 -0.00104 2.04357 R13 2.63322 0.00043 0.00172 0.00461 0.00633 2.63954 R14 2.04461 0.00090 -0.00126 0.00022 -0.00104 2.04357 R15 2.04639 0.00077 -0.00113 0.00009 -0.00104 2.04535 R16 2.87530 -0.00118 -0.00034 -0.00463 -0.00486 2.87044 R17 2.05271 0.00162 -0.00140 0.00238 0.00098 2.05369 R18 2.94534 0.00176 0.00082 0.00845 0.00920 2.95454 R19 2.64266 0.00134 0.00215 0.00724 0.00963 2.65229 R20 2.62270 -0.00085 0.00135 0.00152 0.00286 2.62557 R21 2.62270 -0.00085 0.00135 0.00152 0.00286 2.62557 R22 2.63554 0.00045 0.00179 0.00481 0.00662 2.64216 R23 2.04746 0.00069 -0.00112 -0.00016 -0.00128 2.04617 R24 2.63009 -0.00079 0.00162 0.00205 0.00369 2.63378 R25 2.04476 0.00089 -0.00127 0.00021 -0.00106 2.04370 R26 2.63554 0.00045 0.00179 0.00481 0.00662 2.64216 R27 2.04476 0.00089 -0.00127 0.00021 -0.00106 2.04370 R28 2.04746 0.00069 -0.00112 -0.00016 -0.00128 2.04617 R29 2.91992 -0.00051 -0.00009 -0.00401 -0.00420 2.91572 R30 2.87109 -0.00034 0.00004 -0.00149 -0.00143 2.86966 R31 2.06081 0.00065 -0.00146 -0.00091 -0.00236 2.05844 R32 2.87109 -0.00034 0.00004 -0.00149 -0.00143 2.86966 R33 2.06081 0.00065 -0.00146 -0.00091 -0.00236 2.05844 R34 2.24921 -0.00047 -0.00106 -0.00274 -0.00380 2.24541 R35 2.61796 0.00240 0.00196 0.00980 0.01168 2.62965 R36 2.61796 0.00240 0.00196 0.00980 0.01168 2.62965 R37 2.24921 -0.00047 -0.00106 -0.00274 -0.00380 2.24541 A1 1.87586 -0.00008 0.00209 0.00436 0.00644 1.88229 A2 1.86772 -0.00012 0.00068 0.00069 0.00143 1.86915 A3 1.96404 0.00017 -0.00051 0.00034 -0.00026 1.96378 A4 1.83813 0.00021 -0.00031 0.00082 0.00029 1.83842 A5 1.97062 0.00002 -0.00012 0.00061 0.00058 1.97120 A6 1.93995 -0.00020 -0.00164 -0.00651 -0.00808 1.93186 A7 1.97834 0.00005 -0.00085 -0.00182 -0.00261 1.97573 A8 2.20471 0.00002 0.00072 0.00159 0.00225 2.20697 A9 2.10009 -0.00006 0.00013 0.00023 0.00035 2.10044 A10 2.10009 -0.00006 0.00013 0.00023 0.00035 2.10044 A11 1.97834 0.00005 -0.00085 -0.00182 -0.00261 1.97573 A12 2.20471 0.00002 0.00072 0.00159 0.00225 2.20697 A13 2.08269 -0.00008 -0.00028 -0.00091 -0.00118 2.08152 A14 2.09882 0.00017 0.00018 0.00142 0.00159 2.10041 A15 2.10167 -0.00010 0.00010 -0.00050 -0.00041 2.10126 A16 2.10036 0.00014 0.00015 0.00069 0.00082 2.10118 A17 2.09013 -0.00003 -0.00014 -0.00023 -0.00036 2.08976 A18 2.09268 -0.00011 -0.00001 -0.00045 -0.00046 2.09223 A19 2.10036 0.00014 0.00015 0.00069 0.00082 2.10118 A20 2.09268 -0.00011 -0.00001 -0.00045 -0.00046 2.09223 A21 2.09013 -0.00003 -0.00014 -0.00023 -0.00036 2.08976 A22 2.08269 -0.00008 -0.00028 -0.00091 -0.00118 2.08152 A23 2.09882 0.00017 0.00018 0.00142 0.00159 2.10041 A24 2.10167 -0.00010 0.00010 -0.00050 -0.00041 2.10126 A25 1.87586 -0.00008 0.00209 0.00436 0.00644 1.88229 A26 1.96404 0.00017 -0.00051 0.00034 -0.00026 1.96378 A27 1.86772 -0.00012 0.00068 0.00069 0.00143 1.86915 A28 1.97062 0.00002 -0.00012 0.00061 0.00058 1.97120 A29 1.83813 0.00021 -0.00031 0.00082 0.00029 1.83842 A30 1.93995 -0.00020 -0.00164 -0.00651 -0.00808 1.93186 A31 1.97808 -0.00000 -0.00087 -0.00205 -0.00293 1.97514 A32 2.20550 0.00007 0.00076 0.00190 0.00270 2.20820 A33 2.09961 -0.00007 0.00011 0.00014 0.00023 2.09984 A34 1.97808 -0.00000 -0.00087 -0.00205 -0.00293 1.97514 A35 2.20550 0.00007 0.00076 0.00190 0.00270 2.20820 A36 2.09961 -0.00007 0.00011 0.00014 0.00023 2.09984 A37 2.08404 -0.00004 -0.00024 -0.00068 -0.00093 2.08312 A38 2.09941 0.00015 0.00020 0.00133 0.00153 2.10094 A39 2.09972 -0.00010 0.00004 -0.00065 -0.00061 2.09911 A40 2.09952 0.00011 0.00013 0.00055 0.00070 2.10022 A41 2.09094 -0.00005 -0.00014 -0.00038 -0.00054 2.09041 A42 2.09272 -0.00006 0.00001 -0.00017 -0.00017 2.09255 A43 2.09952 0.00011 0.00013 0.00055 0.00070 2.10022 A44 2.09272 -0.00006 0.00001 -0.00017 -0.00017 2.09255 A45 2.09094 -0.00005 -0.00014 -0.00038 -0.00054 2.09041 A46 2.08404 -0.00004 -0.00024 -0.00068 -0.00093 2.08312 A47 2.09941 0.00015 0.00020 0.00133 0.00153 2.10094 A48 2.09972 -0.00010 0.00004 -0.00065 -0.00061 2.09911 A49 1.91731 -0.00005 -0.00058 -0.00162 -0.00211 1.91520 A50 1.98830 -0.00054 0.00005 -0.00563 -0.00500 1.98330 A51 1.91656 -0.00016 -0.00059 -0.00731 -0.00807 1.90850 A52 1.81818 0.00060 0.00073 0.00561 0.00550 1.82368 A53 1.95089 0.00022 0.00054 0.01039 0.01109 1.96198 A54 1.87119 -0.00003 -0.00006 -0.00034 -0.00033 1.87086 A55 1.91731 -0.00005 -0.00058 -0.00162 -0.00211 1.91520 A56 1.98830 -0.00054 0.00005 -0.00563 -0.00500 1.98330 A57 1.91656 -0.00016 -0.00059 -0.00731 -0.00807 1.90850 A58 1.81818 0.00060 0.00073 0.00561 0.00550 1.82368 A59 1.95089 0.00022 0.00054 0.01039 0.01109 1.96198 A60 1.87119 -0.00003 -0.00006 -0.00034 -0.00033 1.87086 A61 2.24790 -0.00004 0.00153 0.00309 0.00280 2.25070 A62 1.91389 0.00002 -0.00023 0.00534 0.00027 1.91417 A63 2.12043 0.00009 -0.00137 -0.00255 -0.00572 2.11471 A64 1.94472 -0.00089 0.00053 0.00696 0.00431 1.94903 A65 1.91389 0.00002 -0.00023 0.00534 0.00027 1.91417 A66 2.24790 -0.00004 0.00153 0.00309 0.00280 2.25070 A67 2.12043 0.00009 -0.00137 -0.00255 -0.00572 2.11471 D1 0.94187 0.00003 0.00012 0.00061 0.00074 0.94261 D2 -2.20949 0.00001 0.00018 -0.00020 -0.00006 -2.20956 D3 -1.02519 -0.00012 -0.00078 -0.00267 -0.00327 -1.02846 D4 2.10664 -0.00014 -0.00072 -0.00348 -0.00408 2.10256 D5 3.12216 0.00010 0.00113 0.00478 0.00601 3.12817 D6 -0.02920 0.00009 0.00118 0.00397 0.00521 -0.02399 D7 -0.94171 -0.00000 -0.00011 -0.00048 -0.00055 -0.94226 D8 2.20214 0.00009 -0.00033 0.00187 0.00155 2.20370 D9 1.04528 -0.00008 0.00142 0.00260 0.00406 1.04934 D10 -2.09405 0.00001 0.00121 0.00495 0.00616 -2.08789 D11 -3.11805 -0.00017 -0.00089 -0.00451 -0.00535 -3.12340 D12 0.02580 -0.00008 -0.00111 -0.00217 -0.00325 0.02255 D13 0.98703 0.00005 0.00095 0.00276 0.00356 0.99059 D14 -1.04491 -0.00033 0.00038 0.00031 0.00117 -1.04374 D15 3.13941 0.00019 0.00085 0.00984 0.01068 -3.13310 D16 -1.00563 0.00010 -0.00157 -0.00285 -0.00450 -1.01014 D17 -3.03758 -0.00028 -0.00213 -0.00531 -0.00689 -3.04447 D18 1.14675 0.00024 -0.00167 0.00422 0.00261 1.14936 D19 3.13785 0.00006 -0.00025 -0.00038 -0.00080 3.13705 D20 1.10591 -0.00032 -0.00081 -0.00284 -0.00319 1.10272 D21 -0.99295 0.00020 -0.00035 0.00669 0.00632 -0.98664 D22 3.13247 -0.00001 0.00006 -0.00074 -0.00073 3.13174 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -3.13247 0.00001 -0.00006 0.00074 0.00073 -3.13174 D26 -3.14092 0.00005 -0.00051 0.00093 0.00045 -3.14047 D27 -0.00112 0.00001 -0.00048 -0.00038 -0.00082 -0.00194 D28 -0.00972 0.00003 -0.00046 0.00006 -0.00042 -0.01013 D29 3.13008 -0.00001 -0.00042 -0.00125 -0.00169 3.12839 D30 0.00972 -0.00003 0.00046 -0.00006 0.00042 0.01013 D31 -3.13008 0.00001 0.00042 0.00125 0.00169 -3.12839 D32 3.14092 -0.00005 0.00051 -0.00093 -0.00045 3.14047 D33 0.00112 -0.00001 0.00048 0.00038 0.00082 0.00194 D34 -0.94187 -0.00003 -0.00012 -0.00061 -0.00074 -0.94261 D35 -3.12216 -0.00010 -0.00113 -0.00478 -0.00601 -3.12817 D36 1.02519 0.00012 0.00078 0.00267 0.00327 1.02846 D37 2.20949 -0.00001 -0.00018 0.00020 0.00006 2.20956 D38 0.02920 -0.00009 -0.00118 -0.00397 -0.00521 0.02399 D39 -2.10664 0.00014 0.00072 0.00348 0.00408 -2.10256 D40 -0.00972 0.00003 -0.00046 0.00006 -0.00042 -0.01014 D41 3.13835 -0.00001 -0.00024 -0.00087 -0.00112 3.13723 D42 3.13008 -0.00001 -0.00042 -0.00125 -0.00169 3.12839 D43 -0.00504 -0.00005 -0.00020 -0.00218 -0.00238 -0.00743 D44 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D45 -3.13511 -0.00004 0.00022 -0.00093 -0.00070 -3.13581 D46 3.13511 0.00004 -0.00022 0.00093 0.00070 3.13581 D47 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D48 0.00972 -0.00003 0.00046 -0.00006 0.00042 0.01014 D49 -3.13008 0.00001 0.00042 0.00125 0.00169 -3.12839 D50 -3.13835 0.00001 0.00024 0.00087 0.00112 -3.13723 D51 0.00504 0.00005 0.00020 0.00218 0.00238 0.00743 D52 0.94171 0.00000 0.00011 0.00048 0.00055 0.94226 D53 -2.20214 -0.00009 0.00033 -0.00187 -0.00155 -2.20370 D54 3.11805 0.00017 0.00089 0.00451 0.00535 3.12340 D55 -0.02580 0.00008 0.00111 0.00217 0.00325 -0.02255 D56 -1.04528 0.00008 -0.00142 -0.00260 -0.00406 -1.04934 D57 2.09405 -0.00001 -0.00121 -0.00495 -0.00616 2.08789 D58 -0.98703 -0.00005 -0.00095 -0.00276 -0.00356 -0.99059 D59 1.04491 0.00033 -0.00038 -0.00031 -0.00117 1.04374 D60 -3.13941 -0.00019 -0.00085 -0.00984 -0.01068 3.13310 D61 1.00563 -0.00010 0.00157 0.00285 0.00450 1.01014 D62 3.03758 0.00028 0.00213 0.00531 0.00689 3.04447 D63 -1.14675 -0.00024 0.00167 -0.00422 -0.00261 -1.14936 D64 -3.13785 -0.00006 0.00025 0.00038 0.00080 -3.13705 D65 -1.10591 0.00032 0.00081 0.00284 0.00319 -1.10272 D66 0.99295 -0.00020 0.00035 -0.00669 -0.00632 0.98664 D67 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D68 3.13949 -0.00008 0.00021 -0.00218 -0.00195 3.13753 D69 -3.13949 0.00008 -0.00021 0.00218 0.00195 -3.13753 D70 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 3.13816 0.00013 -0.00041 0.00337 0.00294 3.14110 D72 0.00311 0.00009 0.00001 0.00287 0.00286 0.00597 D73 -0.00584 0.00003 -0.00018 0.00088 0.00070 -0.00514 D74 -3.14089 -0.00000 0.00024 0.00038 0.00062 -3.14027 D75 -3.13816 -0.00013 0.00041 -0.00337 -0.00294 -3.14110 D76 -0.00311 -0.00009 -0.00001 -0.00287 -0.00286 -0.00597 D77 0.00584 -0.00003 0.00018 -0.00088 -0.00070 0.00514 D78 3.14089 0.00000 -0.00024 -0.00038 -0.00062 3.14027 D79 -0.00584 0.00003 -0.00018 0.00087 0.00070 -0.00514 D80 3.13421 0.00002 -0.00043 -0.00029 -0.00072 3.13349 D81 -3.14088 -0.00001 0.00024 0.00037 0.00061 -3.14027 D82 -0.00084 -0.00002 -0.00001 -0.00080 -0.00081 -0.00164 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 3.14005 -0.00002 -0.00025 -0.00116 -0.00142 3.13863 D85 -3.14005 0.00002 0.00025 0.00116 0.00142 -3.13863 D86 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D87 0.00584 -0.00003 0.00018 -0.00087 -0.00070 0.00514 D88 3.14088 0.00001 -0.00024 -0.00037 -0.00061 3.14027 D89 -3.13421 -0.00002 0.00043 0.00029 0.00072 -3.13349 D90 0.00084 0.00002 0.00001 0.00080 0.00081 0.00164 D91 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D92 2.13629 -0.00032 0.00019 -0.00425 -0.00382 2.13247 D93 -2.13210 0.00009 0.00078 0.00339 0.00425 -2.12786 D94 -2.13629 0.00032 -0.00019 0.00425 0.00382 -2.13247 D95 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D96 2.01479 0.00041 0.00059 0.00764 0.00807 2.02286 D97 2.13210 -0.00009 -0.00078 -0.00339 -0.00425 2.12786 D98 -2.01479 -0.00041 -0.00059 -0.00764 -0.00807 -2.02286 D99 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D100 -2.18773 0.00104 0.00402 0.09064 0.09486 -2.09287 D101 1.00126 -0.00075 0.00913 -0.05356 -0.04432 0.95694 D102 -0.09883 0.00107 0.00383 0.08927 0.09315 -0.00568 D103 3.09016 -0.00071 0.00893 -0.05493 -0.04603 3.04413 D104 1.97129 0.00161 0.00478 0.10373 0.10842 2.07972 D105 -1.12291 -0.00018 0.00988 -0.04047 -0.03076 -1.15367 D106 -1.00126 0.00075 -0.00913 0.05356 0.04432 -0.95694 D107 2.18773 -0.00104 -0.00402 -0.09064 -0.09486 2.09287 D108 -3.09016 0.00071 -0.00893 0.05493 0.04603 -3.04413 D109 0.09883 -0.00107 -0.00383 -0.08927 -0.09315 0.00568 D110 1.12291 0.00018 -0.00988 0.04047 0.03076 1.15367 D111 -1.97129 -0.00161 -0.00478 -0.10373 -0.10842 -2.07972 D112 -0.17064 0.00200 0.00664 0.15450 0.16085 -0.00979 D113 3.01427 0.00038 0.01133 0.02255 0.03414 3.04841 D114 0.17064 -0.00200 -0.00664 -0.15450 -0.16085 0.00979 D115 -3.01427 -0.00038 -0.01133 -0.02255 -0.03414 -3.04841 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000567 0.000300 NO Maximum Displacement 0.174857 0.001800 NO RMS Displacement 0.017645 0.001200 NO Predicted change in Energy=-9.909296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000859 -0.014102 0.014759 2 6 0 -0.039841 0.008674 1.531859 3 6 0 1.234196 0.008674 2.118942 4 6 0 1.370178 0.040080 3.502195 5 6 0 0.224255 0.059275 4.300632 6 6 0 -1.042183 0.059275 3.717050 7 6 0 -1.179724 0.040080 2.327185 8 1 0 -2.162531 0.052404 1.873950 9 1 0 -1.923757 0.079637 4.343040 10 1 0 0.321141 0.079637 5.377502 11 1 0 2.353253 0.052404 3.954848 12 6 0 2.361039 -0.014102 1.102343 13 6 0 2.129439 -1.196239 0.177042 14 6 0 0.854736 -1.196239 -0.410348 15 6 0 0.486830 -2.208987 -1.287499 16 6 0 1.396529 -3.231247 -1.574403 17 6 0 2.662339 -3.231247 -0.991110 18 6 0 3.035269 -2.208987 -0.113164 19 1 0 4.018500 -2.210661 0.340361 20 1 0 3.359412 -4.026959 -1.215898 21 1 0 1.114523 -4.026959 -2.250356 22 1 0 -0.496740 -2.210661 -1.740288 23 1 0 3.342395 -0.027362 1.569057 24 6 0 2.194262 1.253837 0.202912 25 6 0 0.792954 1.253837 -0.442819 26 6 0 0.165560 2.560200 0.010851 27 8 0 -0.940983 2.957173 -0.161912 28 8 0 1.063996 3.257922 0.812352 29 6 0 2.257004 2.560200 0.974600 30 8 0 3.107257 2.957173 1.703541 31 1 0 0.837060 1.278625 -1.530925 32 1 0 2.992775 1.278625 -0.537559 33 1 0 -0.991519 -0.027362 -0.428036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517816 0.000000 3 C 2.439104 1.402796 0.000000 4 C 3.747022 2.423090 1.390275 0.000000 5 C 4.292319 2.781800 2.404644 1.396786 0.000000 6 C 3.847113 2.404644 2.781800 2.421986 1.394430 7 C 2.596927 1.390275 2.423090 2.807605 2.421986 8 H 2.853291 2.150524 3.405832 3.889905 3.403760 9 H 4.737821 3.384807 3.863200 3.399793 2.148527 10 H 5.373116 3.863200 3.384807 2.149144 1.081411 11 H 4.589388 3.405832 2.150524 1.082351 2.156906 12 C 2.598709 2.439104 1.517816 2.596927 3.847113 13 C 2.440212 2.827210 2.454435 3.627892 4.712752 14 C 1.518970 2.454435 2.827210 4.135475 4.916010 15 C 2.597992 3.625490 4.132846 5.364678 6.036652 16 C 3.850111 4.712654 4.915713 6.039380 6.835042 17 C 4.294796 4.915713 4.712654 5.706229 6.691362 18 C 3.747202 4.132846 3.625490 4.571832 5.703368 19 H 4.590460 4.776531 3.980094 4.698578 5.935710 20 H 5.375631 5.949069 5.650136 6.538980 7.547094 21 H 4.740676 5.650136 5.949069 7.049681 7.772086 22 H 2.855287 3.980094 4.776531 6.002902 6.493470 23 H 3.685360 3.382632 2.179031 2.762465 4.146301 24 C 2.540490 2.882316 2.478574 3.610760 4.700980 25 C 1.563477 2.478574 2.882316 4.167676 4.924502 26 C 2.579568 2.977572 3.477975 4.471195 4.965912 27 O 3.121979 3.517749 4.315941 5.222698 5.447007 28 O 3.531651 3.506246 3.506246 4.205177 4.806725 29 C 3.555068 3.477975 2.977572 3.677798 4.631326 30 O 4.618459 4.315941 3.517749 3.842139 4.842974 31 H 2.181630 3.429631 3.884845 5.210614 5.989106 32 H 3.305715 3.884845 3.429631 4.526193 5.706102 33 H 1.086765 2.179031 3.382632 4.585724 4.883227 6 7 8 9 10 6 C 0.000000 7 C 1.396786 0.000000 8 H 2.156906 1.082351 0.000000 9 H 1.081411 2.149144 2.480758 0.000000 10 H 2.148527 3.399793 4.294676 2.471776 0.000000 11 H 3.403760 3.889905 4.972166 4.294676 2.480758 12 C 4.292319 3.747022 4.589388 5.373116 4.737821 13 C 4.916010 4.135475 4.781172 5.950780 5.651776 14 C 4.712752 3.627892 3.985100 5.651776 5.950780 15 C 5.703368 4.571832 4.704015 6.538478 7.048935 16 C 6.691362 5.706229 5.944780 7.549992 7.774792 17 C 6.835042 6.039380 6.501562 7.774792 7.549992 18 C 6.036652 5.364678 6.006632 7.048935 6.538478 19 H 6.493470 6.002902 6.758587 7.521790 6.654977 20 H 7.772086 7.049681 7.528626 8.699298 8.340752 21 H 7.547094 6.538980 6.662595 8.340752 8.699298 22 H 5.935710 4.698578 4.578104 6.654977 7.521790 23 H 4.883227 4.585724 5.513940 5.953049 4.862477 24 C 4.924502 4.167676 4.818449 5.956298 5.627051 25 C 4.700980 3.610760 3.942809 5.627051 5.956298 26 C 4.631326 3.677798 3.896175 5.411682 5.914249 27 O 4.842974 3.842139 3.751612 5.435131 6.368538 28 O 4.806725 4.205177 4.670419 5.611945 5.611945 29 C 4.965912 4.471195 5.160441 5.914249 5.411682 30 O 5.447007 5.222698 6.019750 6.368538 5.435131 31 H 5.706102 4.526193 4.700460 6.600238 7.030654 32 H 5.989106 5.210614 5.822041 7.030654 6.600238 33 H 4.146301 2.762465 2.583944 4.862477 5.953049 11 12 13 14 15 11 H 0.000000 12 C 2.853291 0.000000 13 C 3.985100 1.518970 0.000000 14 C 4.781172 2.440212 1.403530 0.000000 15 C 6.006632 3.747202 2.422540 1.389390 0.000000 16 C 6.501562 4.294796 2.783159 2.406205 1.398171 17 C 5.944780 3.850111 2.406205 2.783159 2.421922 18 C 4.704015 2.597992 1.389390 2.422540 2.805994 19 H 4.578104 2.855287 2.150413 3.406174 3.888782 20 H 6.662595 4.740676 3.386162 3.864620 3.400276 21 H 7.528626 5.375631 3.864620 3.386162 2.150840 22 H 6.758587 4.590460 3.406174 2.150413 1.082788 23 H 2.583944 1.086765 2.185233 3.387148 4.590605 24 C 3.942809 1.563477 2.451071 2.858898 4.138575 25 C 4.818449 2.540490 2.858898 2.451071 3.577478 26 C 5.160441 3.555068 4.242084 3.842292 4.953188 27 O 6.019750 4.618459 5.176216 4.531794 5.476751 28 O 4.670419 3.531651 4.623672 4.623672 5.884691 29 C 3.896175 2.579568 3.842292 4.242084 5.567382 30 O 3.751612 3.121979 4.531794 5.176216 6.519368 31 H 5.822041 3.305715 3.272972 2.716791 3.513595 32 H 4.700460 2.181630 2.716791 3.272972 4.359541 33 H 5.513940 3.685360 3.387148 2.185233 2.771945 16 17 18 19 20 16 C 0.000000 17 C 1.393738 0.000000 18 C 2.421922 1.398171 0.000000 19 H 3.403329 2.157216 1.082788 0.000000 20 H 2.148160 1.081479 2.150840 2.480983 0.000000 21 H 1.081479 2.148160 3.400276 4.294628 2.471766 22 H 2.157216 3.403329 3.888782 4.971568 4.294628 23 H 4.892097 4.157140 2.771945 2.594919 4.873709 24 C 4.889909 4.664844 3.577478 3.917842 5.590832 25 C 4.664844 4.889909 4.138575 4.797944 5.922092 26 C 6.129370 6.385820 5.567382 6.141240 7.422686 27 O 6.764291 7.208886 6.519368 7.180199 8.269364 28 O 6.922174 6.922174 5.884691 6.233560 7.902672 29 C 6.385820 6.129370 4.953188 5.125060 7.028816 30 O 7.208886 6.764291 5.476751 5.421727 7.573955 31 H 4.544650 4.895099 4.359541 5.079211 5.883088 32 H 4.895099 4.544650 3.513595 3.741386 5.361323 33 H 4.157140 4.892097 4.590605 5.518833 5.962223 21 22 23 24 25 21 H 0.000000 22 H 2.480983 0.000000 23 H 5.962223 5.518833 0.000000 24 C 5.922092 4.797944 2.196823 0.000000 25 C 5.590832 3.917842 3.491242 1.542931 0.000000 26 C 7.028816 5.125060 4.383579 2.420558 1.518559 27 O 7.573955 5.421727 5.500094 3.586671 2.446793 28 O 7.902672 6.233560 4.069004 2.380184 2.380184 29 C 7.422686 6.141240 2.868262 1.518559 2.420558 30 O 8.269364 7.180199 2.996802 2.446793 3.586671 31 H 5.361323 3.741386 4.194305 2.202000 1.089281 32 H 5.883088 5.079211 2.503131 1.089281 2.202000 33 H 4.873709 2.594919 4.771917 3.491242 2.196823 26 27 28 29 30 26 C 0.000000 27 O 1.188222 0.000000 28 O 1.391549 2.249352 0.000000 29 C 2.302813 3.417070 1.391549 0.000000 30 O 3.417070 4.457372 2.249352 1.188222 0.000000 31 H 2.114337 2.802348 3.075722 3.152195 4.293377 32 H 3.152195 4.293377 3.075722 2.114337 2.802348 33 H 2.868262 2.996802 4.069004 4.383579 5.500094 31 32 33 31 H 0.000000 32 H 2.373581 0.000000 33 H 2.503131 4.194305 0.000000 Stoichiometry C18H12O3 Framework group CS[SG(O),X(C18H12O2)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124782 0.355385 1.299354 2 6 0 -1.029484 -0.428124 0.701398 3 6 0 -1.029484 -0.428124 -0.701398 4 6 0 -2.015490 -1.111707 -1.403803 5 6 0 -3.012665 -1.788009 -0.697215 6 6 0 -3.012665 -1.788009 0.697215 7 6 0 -2.015490 -1.111707 1.403803 8 1 0 -2.008468 -1.121840 2.486083 9 1 0 -3.785659 -2.318821 1.235888 10 1 0 -3.785659 -2.318821 -1.235888 11 1 0 -2.008468 -1.121840 -2.486083 12 6 0 0.124782 0.355385 -1.299354 13 6 0 0.098769 1.751623 -0.701765 14 6 0 0.098769 1.751623 0.701765 15 6 0 0.081296 2.950945 1.402997 16 6 0 0.057454 4.157468 0.696869 17 6 0 0.057454 4.157468 -0.696869 18 6 0 0.081296 2.950945 -1.402997 19 1 0 0.080039 2.952123 -2.485784 20 1 0 0.036152 5.094808 -1.235883 21 1 0 0.036152 5.094808 1.235883 22 1 0 0.080039 2.952123 2.485784 23 1 0 0.106500 0.359260 -2.385958 24 6 0 1.444561 -0.295749 -0.771465 25 6 0 1.444561 -0.295749 0.771465 26 6 0 1.596239 -1.758165 1.151407 27 8 0 1.557683 -2.258020 2.228686 28 8 0 1.684252 -2.534647 -0.000000 29 6 0 1.596239 -1.758165 -1.151407 30 8 0 1.557683 -2.258020 -2.228686 31 1 0 2.300190 0.235229 1.186790 32 1 0 2.300190 0.235229 -1.186790 33 1 0 0.106500 0.359260 2.385958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4790877 0.3026278 0.2716981 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 347 symmetry adapted cartesian basis functions of A' symmetry. There are 334 symmetry adapted cartesian basis functions of A" symmetry. There are 325 symmetry adapted basis functions of A' symmetry. There are 314 symmetry adapted basis functions of A" symmetry. 639 basis functions, 978 primitive gaussians, 681 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1644.1636257451 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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= 639 RedAO= T EigKep= 1.16D-06 NBF= 325 314 NBsUse= 635 1.00D-06 EigRej= 8.49D-07 NBFU= 325 310 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199566/Gau-601305.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000000 0.000000 -0.005850 Ang= -0.67 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") 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) = -919.108025158 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.001150611 -0.000158668 0.001036942 2 6 0.000341621 -0.000476046 0.002288617 3 6 -0.001961737 -0.000476046 0.001227217 4 6 -0.003206151 -0.000092188 -0.002164692 5 6 -0.000951891 0.000034446 -0.003771060 6 6 0.003485170 0.000034446 -0.001726438 7 6 0.003728614 -0.000092188 0.001030887 8 1 -0.000991935 -0.000002582 -0.000407388 9 1 -0.000989290 0.000013059 0.000724294 10 1 0.000092139 0.000013059 0.001222623 11 1 0.000954153 -0.000002582 0.000489380 12 6 -0.000040722 -0.000158668 0.001548385 13 6 -0.000923825 -0.001457178 -0.001160515 14 6 0.001482422 -0.001457178 -0.000051702 15 6 0.003262982 0.000494137 0.001782793 16 6 0.001564188 0.002592920 0.002517916 17 6 -0.002930350 0.002592920 0.000446807 18 6 -0.003475221 0.000494137 -0.001322209 19 1 0.000985543 -0.000040188 0.000431986 20 1 0.000794295 -0.000891200 -0.000270239 21 1 -0.000310620 -0.000891200 -0.000779390 22 1 -0.000968699 -0.000040188 -0.000468540 23 1 0.001278801 -0.000021711 0.000478609 24 6 0.000022719 0.003723400 -0.004505854 25 6 0.003410549 0.003723400 -0.002944722 26 6 -0.000190014 -0.006228657 0.012068234 27 8 -0.001151387 0.002707477 -0.005022510 28 8 0.002212792 0.002252746 -0.004802006 29 6 -0.009050711 -0.006228657 0.007985174 30 8 0.004566123 0.002707477 -0.002387849 31 1 0.000283514 -0.001323394 -0.001586982 32 1 0.001022211 -0.001323394 -0.001246587 33 1 -0.001194671 -0.000021711 -0.000661181 ------------------------------------------------------------------- Cartesian Forces: Max 0.012068234 RMS 0.002668844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003084417 RMS 0.000966790 Search for a local minimum. Step number 4 out of a maximum of 198 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 3 4 DE= 2.97D-04 DEPred=-9.91D-04 R=-3.00D-01 Trust test=-3.00D-01 RLast= 3.55D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00476 0.00821 0.00950 0.01553 0.01579 Eigenvalues --- 0.01824 0.01934 0.02043 0.02259 0.02767 Eigenvalues --- 0.02840 0.02842 0.02843 0.02844 0.02844 Eigenvalues --- 0.02845 0.02856 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02858 0.03382 0.03820 0.04189 Eigenvalues --- 0.04789 0.04921 0.05289 0.05407 0.05477 Eigenvalues --- 0.05721 0.06548 0.08138 0.08816 0.09553 Eigenvalues --- 0.10172 0.11871 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16102 0.20304 0.21721 0.22000 0.22000 Eigenvalues --- 0.22620 0.22653 0.24214 0.24598 0.24610 Eigenvalues --- 0.24758 0.24892 0.25133 0.27095 0.28510 Eigenvalues --- 0.28885 0.29307 0.29651 0.30493 0.30820 Eigenvalues --- 0.31854 0.31889 0.32001 0.32122 0.33264 Eigenvalues --- 0.33266 0.33267 0.33312 0.33366 0.33366 Eigenvalues --- 0.33366 0.33548 0.43838 0.45148 0.48332 Eigenvalues --- 0.50670 0.50692 0.50740 0.53449 0.54126 Eigenvalues --- 0.56379 0.56547 0.56763 0.56765 0.56817 Eigenvalues --- 0.61423 0.98440 0.99071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.90373839D-03. DidBck=T Rises=T En-DIIS coefs: 0.46346 0.53654 Iteration 1 RMS(Cart)= 0.01020442 RMS(Int)= 0.00043019 Iteration 2 RMS(Cart)= 0.00030163 RMS(Int)= 0.00025767 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00025767 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86826 -0.00021 0.00344 -0.00493 -0.00148 2.86678 R2 2.87044 -0.00056 0.00261 -0.00413 -0.00160 2.86884 R3 2.95454 0.00077 -0.00494 0.00760 0.00272 2.95727 R4 2.05369 0.00136 -0.00053 0.00550 0.00497 2.05866 R5 2.65090 -0.00189 -0.00491 0.00226 -0.00264 2.64827 R6 2.62724 -0.00295 -0.00175 -0.00200 -0.00375 2.62348 R7 2.62724 -0.00295 -0.00175 -0.00200 -0.00375 2.62348 R8 2.86826 -0.00021 0.00344 -0.00493 -0.00148 2.86678 R9 2.63954 -0.00231 -0.00339 0.00032 -0.00307 2.63648 R10 2.04535 0.00107 0.00056 0.00282 0.00338 2.04873 R11 2.63509 -0.00308 -0.00208 -0.00222 -0.00429 2.63080 R12 2.04357 0.00123 0.00056 0.00330 0.00386 2.04743 R13 2.63954 -0.00231 -0.00339 0.00032 -0.00307 2.63648 R14 2.04357 0.00123 0.00056 0.00330 0.00386 2.04743 R15 2.04535 0.00107 0.00056 0.00282 0.00338 2.04873 R16 2.87044 -0.00056 0.00261 -0.00413 -0.00160 2.86884 R17 2.05369 0.00136 -0.00053 0.00550 0.00497 2.05866 R18 2.95454 0.00077 -0.00494 0.00760 0.00272 2.95727 R19 2.65229 -0.00201 -0.00517 0.00239 -0.00296 2.64933 R20 2.62557 -0.00288 -0.00154 -0.00222 -0.00375 2.62182 R21 2.62557 -0.00288 -0.00154 -0.00222 -0.00375 2.62182 R22 2.64216 -0.00234 -0.00355 0.00040 -0.00316 2.63900 R23 2.04617 0.00108 0.00069 0.00260 0.00328 2.04946 R24 2.63378 -0.00308 -0.00198 -0.00236 -0.00435 2.62943 R25 2.04370 0.00122 0.00057 0.00329 0.00386 2.04756 R26 2.64216 -0.00234 -0.00355 0.00040 -0.00316 2.63900 R27 2.04370 0.00122 0.00057 0.00329 0.00386 2.04756 R28 2.04617 0.00108 0.00069 0.00260 0.00328 2.04946 R29 2.91572 -0.00214 0.00225 -0.00506 -0.00270 2.91301 R30 2.86966 -0.00040 0.00077 -0.00156 -0.00080 2.86886 R31 2.05844 0.00157 0.00127 0.00303 0.00430 2.06274 R32 2.86966 -0.00040 0.00077 -0.00156 -0.00080 2.86886 R33 2.05844 0.00157 0.00127 0.00303 0.00430 2.06274 R34 2.24541 0.00271 0.00204 0.00012 0.00216 2.24758 R35 2.62965 -0.00068 -0.00627 0.00483 -0.00139 2.62826 R36 2.62965 -0.00068 -0.00627 0.00483 -0.00139 2.62826 R37 2.24541 0.00271 0.00204 0.00012 0.00216 2.24758 A1 1.88229 -0.00057 -0.00345 -0.00076 -0.00421 1.87808 A2 1.86915 0.00009 -0.00077 0.00022 -0.00059 1.86856 A3 1.96378 0.00031 0.00014 0.00220 0.00240 1.96618 A4 1.83842 -0.00040 -0.00015 -0.00048 -0.00049 1.83793 A5 1.97120 0.00034 -0.00031 0.00157 0.00117 1.97238 A6 1.93186 0.00017 0.00434 -0.00294 0.00134 1.93321 A7 1.97573 0.00028 0.00140 0.00047 0.00184 1.97757 A8 2.20697 -0.00017 -0.00121 -0.00028 -0.00146 2.20551 A9 2.10044 -0.00011 -0.00019 -0.00020 -0.00039 2.10006 A10 2.10044 -0.00011 -0.00019 -0.00020 -0.00039 2.10006 A11 1.97573 0.00028 0.00140 0.00047 0.00184 1.97757 A12 2.20697 -0.00017 -0.00121 -0.00028 -0.00146 2.20551 A13 2.08152 0.00011 0.00063 -0.00006 0.00057 2.08208 A14 2.10041 -0.00001 -0.00085 0.00092 0.00007 2.10048 A15 2.10126 -0.00010 0.00022 -0.00087 -0.00064 2.10062 A16 2.10118 0.00001 -0.00044 0.00027 -0.00017 2.10101 A17 2.08976 0.00001 0.00020 0.00011 0.00031 2.09007 A18 2.09223 -0.00002 0.00025 -0.00037 -0.00013 2.09210 A19 2.10118 0.00001 -0.00044 0.00027 -0.00017 2.10101 A20 2.09223 -0.00002 0.00025 -0.00037 -0.00013 2.09210 A21 2.08976 0.00001 0.00020 0.00011 0.00031 2.09007 A22 2.08152 0.00011 0.00063 -0.00006 0.00057 2.08208 A23 2.10041 -0.00001 -0.00085 0.00092 0.00007 2.10048 A24 2.10126 -0.00010 0.00022 -0.00087 -0.00064 2.10062 A25 1.88229 -0.00057 -0.00345 -0.00076 -0.00421 1.87808 A26 1.96378 0.00031 0.00014 0.00220 0.00240 1.96618 A27 1.86915 0.00009 -0.00077 0.00022 -0.00059 1.86856 A28 1.97120 0.00034 -0.00031 0.00157 0.00117 1.97238 A29 1.83842 -0.00040 -0.00015 -0.00048 -0.00049 1.83793 A30 1.93186 0.00017 0.00434 -0.00294 0.00134 1.93321 A31 1.97514 0.00035 0.00157 0.00033 0.00191 1.97706 A32 2.20820 -0.00026 -0.00145 -0.00011 -0.00158 2.20662 A33 2.09984 -0.00009 -0.00012 -0.00023 -0.00034 2.09949 A34 1.97514 0.00035 0.00157 0.00033 0.00191 1.97706 A35 2.20820 -0.00026 -0.00145 -0.00011 -0.00158 2.20662 A36 2.09984 -0.00009 -0.00012 -0.00023 -0.00034 2.09949 A37 2.08312 0.00007 0.00050 0.00001 0.00051 2.08362 A38 2.10094 0.00001 -0.00082 0.00085 0.00003 2.10097 A39 2.09911 -0.00008 0.00032 -0.00085 -0.00053 2.09858 A40 2.10022 0.00003 -0.00038 0.00023 -0.00016 2.10006 A41 2.09041 -0.00001 0.00029 -0.00009 0.00021 2.09062 A42 2.09255 -0.00001 0.00009 -0.00014 -0.00005 2.09251 A43 2.10022 0.00003 -0.00038 0.00023 -0.00016 2.10006 A44 2.09255 -0.00001 0.00009 -0.00014 -0.00005 2.09251 A45 2.09041 -0.00001 0.00029 -0.00009 0.00021 2.09062 A46 2.08312 0.00007 0.00050 0.00001 0.00051 2.08362 A47 2.10094 0.00001 -0.00082 0.00085 0.00003 2.10097 A48 2.09911 -0.00008 0.00032 -0.00085 -0.00053 2.09858 A49 1.91520 0.00019 0.00113 0.00014 0.00121 1.91641 A50 1.98330 -0.00082 0.00268 -0.00787 -0.00563 1.97768 A51 1.90850 0.00006 0.00433 -0.00582 -0.00137 1.90712 A52 1.82368 0.00002 -0.00295 0.00146 -0.00089 1.82280 A53 1.96198 -0.00034 -0.00595 0.00683 0.00077 1.96275 A54 1.87086 0.00087 0.00018 0.00584 0.00595 1.87681 A55 1.91520 0.00019 0.00113 0.00014 0.00121 1.91641 A56 1.98330 -0.00082 0.00268 -0.00787 -0.00563 1.97768 A57 1.90850 0.00006 0.00433 -0.00582 -0.00137 1.90712 A58 1.82368 0.00002 -0.00295 0.00146 -0.00089 1.82280 A59 1.96198 -0.00034 -0.00595 0.00683 0.00077 1.96275 A60 1.87086 0.00087 0.00018 0.00584 0.00595 1.87681 A61 2.25070 -0.00067 -0.00150 0.00009 -0.00200 2.24870 A62 1.91417 0.00035 -0.00015 0.00073 0.00222 1.91638 A63 2.11471 0.00062 0.00307 0.00089 0.00338 2.11809 A64 1.94903 -0.00077 -0.00231 -0.00387 -0.00387 1.94515 A65 1.91417 0.00035 -0.00015 0.00073 0.00222 1.91638 A66 2.25070 -0.00067 -0.00150 0.00009 -0.00200 2.24870 A67 2.11471 0.00062 0.00307 0.00089 0.00338 2.11809 D1 0.94261 -0.00022 -0.00040 -0.00018 -0.00057 0.94204 D2 -2.20956 -0.00029 0.00003 -0.00146 -0.00138 -2.21094 D3 -1.02846 0.00047 0.00176 0.00062 0.00225 -1.02621 D4 2.10256 0.00040 0.00219 -0.00065 0.00144 2.10400 D5 3.12817 0.00001 -0.00322 0.00278 -0.00052 3.12765 D6 -0.02399 -0.00006 -0.00279 0.00150 -0.00133 -0.02532 D7 -0.94226 0.00018 0.00030 0.00027 0.00053 -0.94173 D8 2.20370 0.00022 -0.00083 0.00319 0.00234 2.20603 D9 1.04934 -0.00017 -0.00218 -0.00005 -0.00224 1.04710 D10 -2.08789 -0.00013 -0.00331 0.00288 -0.00043 -2.08832 D11 -3.12340 -0.00003 0.00287 -0.00308 -0.00024 -3.12364 D12 0.02255 0.00001 0.00174 -0.00015 0.00157 0.02412 D13 0.99059 -0.00051 -0.00191 -0.00081 -0.00260 0.98799 D14 -1.04374 -0.00015 -0.00063 0.00214 0.00117 -1.04257 D15 -3.13310 -0.00077 -0.00573 0.00396 -0.00175 -3.13485 D16 -1.01014 0.00029 0.00242 0.00019 0.00266 -1.00747 D17 -3.04447 0.00065 0.00370 0.00314 0.00644 -3.03803 D18 1.14936 0.00003 -0.00140 0.00495 0.00351 1.15287 D19 3.13705 0.00003 0.00043 0.00025 0.00079 3.13785 D20 1.10272 0.00039 0.00171 0.00320 0.00457 1.10729 D21 -0.98664 -0.00023 -0.00339 0.00501 0.00164 -0.98499 D22 3.13174 -0.00007 0.00039 -0.00119 -0.00076 3.13098 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -3.13174 0.00007 -0.00039 0.00119 0.00076 -3.13098 D26 -3.14047 0.00010 -0.00024 0.00233 0.00206 -3.13841 D27 -0.00194 0.00006 0.00044 0.00078 0.00119 -0.00075 D28 -0.01013 0.00003 0.00022 0.00098 0.00121 -0.00892 D29 3.12839 -0.00001 0.00090 -0.00058 0.00034 3.12873 D30 0.01013 -0.00003 -0.00022 -0.00098 -0.00121 0.00892 D31 -3.12839 0.00001 -0.00090 0.00058 -0.00034 -3.12873 D32 3.14047 -0.00010 0.00024 -0.00233 -0.00206 3.13841 D33 0.00194 -0.00006 -0.00044 -0.00078 -0.00119 0.00075 D34 -0.94261 0.00022 0.00040 0.00018 0.00057 -0.94204 D35 -3.12817 -0.00001 0.00322 -0.00278 0.00052 -3.12765 D36 1.02846 -0.00047 -0.00176 -0.00062 -0.00225 1.02621 D37 2.20956 0.00029 -0.00003 0.00146 0.00138 2.21094 D38 0.02399 0.00006 0.00279 -0.00150 0.00133 0.02532 D39 -2.10256 -0.00040 -0.00219 0.00065 -0.00144 -2.10400 D40 -0.01014 0.00002 0.00022 0.00098 0.00121 -0.00892 D41 3.13723 0.00001 0.00060 -0.00028 0.00032 3.13755 D42 3.12839 -0.00001 0.00091 -0.00058 0.00034 3.12873 D43 -0.00743 -0.00002 0.00128 -0.00184 -0.00055 -0.00798 D44 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D45 -3.13581 -0.00001 0.00037 -0.00126 -0.00090 -3.13671 D46 3.13581 0.00001 -0.00037 0.00126 0.00090 3.13671 D47 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D48 0.01014 -0.00002 -0.00022 -0.00098 -0.00121 0.00892 D49 -3.12839 0.00001 -0.00091 0.00058 -0.00034 -3.12873 D50 -3.13723 -0.00001 -0.00060 0.00028 -0.00032 -3.13755 D51 0.00743 0.00002 -0.00128 0.00184 0.00055 0.00798 D52 0.94226 -0.00018 -0.00030 -0.00027 -0.00053 0.94173 D53 -2.20370 -0.00022 0.00083 -0.00319 -0.00234 -2.20603 D54 3.12340 0.00003 -0.00287 0.00308 0.00024 3.12364 D55 -0.02255 -0.00001 -0.00174 0.00015 -0.00157 -0.02412 D56 -1.04934 0.00017 0.00218 0.00005 0.00224 -1.04710 D57 2.08789 0.00013 0.00331 -0.00288 0.00043 2.08832 D58 -0.99059 0.00051 0.00191 0.00081 0.00260 -0.98799 D59 1.04374 0.00015 0.00063 -0.00214 -0.00117 1.04257 D60 3.13310 0.00077 0.00573 -0.00396 0.00175 3.13485 D61 1.01014 -0.00029 -0.00242 -0.00019 -0.00266 1.00747 D62 3.04447 -0.00065 -0.00370 -0.00314 -0.00644 3.03803 D63 -1.14936 -0.00003 0.00140 -0.00495 -0.00351 -1.15287 D64 -3.13705 -0.00003 -0.00043 -0.00025 -0.00079 -3.13785 D65 -1.10272 -0.00039 -0.00171 -0.00320 -0.00457 -1.10729 D66 0.98664 0.00023 0.00339 -0.00501 -0.00164 0.98499 D67 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D68 3.13753 -0.00004 0.00105 -0.00272 -0.00169 3.13584 D69 -3.13753 0.00004 -0.00105 0.00272 0.00169 -3.13584 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 3.14110 0.00004 -0.00158 0.00396 0.00239 -3.13970 D72 0.00597 0.00003 -0.00154 0.00291 0.00139 0.00736 D73 -0.00514 0.00000 -0.00038 0.00085 0.00047 -0.00467 D74 -3.14027 -0.00001 -0.00033 -0.00020 -0.00054 -3.14080 D75 -3.14110 -0.00004 0.00158 -0.00396 -0.00239 3.13970 D76 -0.00597 -0.00003 0.00154 -0.00291 -0.00139 -0.00736 D77 0.00514 -0.00000 0.00038 -0.00085 -0.00047 0.00467 D78 3.14027 0.00001 0.00033 0.00020 0.00054 3.14080 D79 -0.00514 0.00000 -0.00037 0.00085 0.00047 -0.00467 D80 3.13349 0.00002 0.00039 0.00042 0.00080 3.13429 D81 -3.14027 -0.00001 -0.00033 -0.00021 -0.00054 -3.14081 D82 -0.00164 0.00000 0.00043 -0.00064 -0.00020 -0.00185 D83 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D84 3.13863 0.00001 0.00076 -0.00043 0.00033 3.13896 D85 -3.13863 -0.00001 -0.00076 0.00043 -0.00033 -3.13896 D86 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.00514 -0.00000 0.00037 -0.00085 -0.00047 0.00467 D88 3.14027 0.00001 0.00033 0.00021 0.00054 3.14081 D89 -3.13349 -0.00002 -0.00039 -0.00042 -0.00080 -3.13429 D90 0.00164 -0.00000 -0.00043 0.00064 0.00020 0.00185 D91 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D92 2.13247 -0.00086 0.00205 -0.00842 -0.00656 2.12592 D93 -2.12786 0.00002 -0.00228 0.00270 0.00037 -2.12749 D94 -2.13247 0.00086 -0.00205 0.00842 0.00656 -2.12592 D95 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D96 2.02286 0.00088 -0.00433 0.01111 0.00693 2.02978 D97 2.12786 -0.00002 0.00228 -0.00270 -0.00037 2.12749 D98 -2.02286 -0.00088 0.00433 -0.01111 -0.00693 -2.02978 D99 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D100 -2.09287 -0.00117 -0.05090 0.03098 -0.02011 -2.11298 D101 0.95694 0.00276 0.02378 0.05277 0.07642 1.03336 D102 -0.00568 -0.00138 -0.04998 0.02781 -0.02226 -0.02794 D103 3.04413 0.00255 0.02470 0.04960 0.07427 3.11840 D104 2.07972 -0.00135 -0.05817 0.03913 -0.01900 2.06072 D105 -1.15367 0.00258 0.01650 0.06093 0.07753 -1.07613 D106 -0.95694 -0.00276 -0.02378 -0.05277 -0.07642 -1.03336 D107 2.09287 0.00117 0.05090 -0.03098 0.02011 2.11298 D108 -3.04413 -0.00255 -0.02470 -0.04960 -0.07427 -3.11840 D109 0.00568 0.00138 0.04998 -0.02781 0.02226 0.02794 D110 1.15367 -0.00258 -0.01650 -0.06093 -0.07753 1.07613 D111 -2.07972 0.00135 0.05817 -0.03913 0.01900 -2.06072 D112 -0.00979 -0.00237 -0.08630 0.04798 -0.03826 -0.04805 D113 3.04841 0.00112 -0.01832 0.06773 0.04946 3.09787 D114 0.00979 0.00237 0.08630 -0.04798 0.03826 0.04805 D115 -3.04841 -0.00112 0.01832 -0.06773 -0.04946 -3.09787 Item Value Threshold Converged? Maximum Force 0.003084 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.078234 0.001800 NO RMS Displacement 0.010183 0.001200 NO Predicted change in Energy=-9.946665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002002 -0.015301 0.017254 2 6 0 -0.039917 0.004127 1.533690 3 6 0 1.232853 0.004127 2.120190 4 6 0 1.368088 0.033556 3.501563 5 6 0 0.223630 0.052263 4.299276 6 6 0 -1.040746 0.052263 3.716645 7 6 0 -1.177886 0.033556 2.328364 8 1 0 -2.162537 0.045595 1.874851 9 1 0 -1.923914 0.071456 4.343956 10 1 0 0.320547 0.071456 5.378216 11 1 0 2.352572 0.045595 3.955439 12 6 0 2.361002 -0.015301 1.106139 13 6 0 2.126694 -1.196044 0.181127 14 6 0 0.853413 -1.196044 -0.405608 15 6 0 0.487042 -2.206661 -1.282716 16 6 0 1.396290 -3.226608 -1.571132 17 6 0 2.660008 -3.226608 -0.988803 18 6 0 3.031495 -2.206661 -0.110218 19 1 0 4.016573 -2.208408 0.343452 20 1 0 3.359093 -4.022756 -1.215629 21 1 0 1.114526 -4.022756 -2.249939 22 1 0 -0.497838 -2.208408 -1.736814 23 1 0 3.345003 -0.029141 1.573401 24 6 0 2.191744 1.254058 0.206669 25 6 0 0.791734 1.254058 -0.438463 26 6 0 0.161470 2.555167 0.024800 27 8 0 -0.925727 2.980092 -0.203311 28 8 0 1.066344 3.264621 0.807258 29 6 0 2.249057 2.555167 0.986772 30 8 0 3.128817 2.980092 1.665046 31 1 0 0.835084 1.279601 -1.528860 32 1 0 2.992489 1.279601 -0.534715 33 1 0 -0.996515 -0.029141 -0.427195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517035 0.000000 3 C 2.438768 1.401402 0.000000 4 C 3.744322 2.419890 1.388288 0.000000 5 C 4.288495 2.778532 2.401929 1.395164 0.000000 6 C 3.843052 2.401929 2.778532 2.418490 1.392159 7 C 2.593515 1.388288 2.419890 2.803280 2.418490 8 H 2.849962 2.150262 3.404495 3.887371 3.401717 9 H 4.735147 3.384017 3.861974 3.398285 2.148094 10 H 5.371358 3.861974 3.384017 2.149559 1.083454 11 H 4.588794 3.404495 2.150262 1.084139 2.156540 12 C 2.601819 2.438768 1.517035 2.593515 3.843052 13 C 2.439746 2.822064 2.449353 3.621145 4.705218 14 C 1.518125 2.449353 2.822064 4.128291 4.908241 15 C 2.594445 3.619035 4.125965 5.355757 6.027500 16 C 3.845866 4.705344 4.908179 6.030066 6.825527 17 C 4.290798 4.908179 4.705344 5.697466 6.682119 18 C 3.744384 4.125965 3.619035 4.564039 5.694776 19 H 4.589670 4.771487 3.975073 4.691965 5.928372 20 H 5.373701 5.943721 5.644854 6.532202 7.539966 21 H 4.737773 5.644854 5.943721 7.042565 7.764772 22 H 2.851723 3.975073 4.771487 5.995721 6.485795 23 H 3.691101 3.385316 2.182031 2.762233 4.144875 24 C 2.541589 2.881601 2.478580 3.608928 4.697576 25 C 1.564918 2.478580 2.881601 4.164807 4.920694 26 C 2.575671 2.970709 3.470782 4.461203 4.953740 27 O 3.142339 3.557836 4.349080 5.260205 5.492404 28 O 3.538835 3.518854 3.518854 4.217832 4.819087 29 C 3.551695 3.470782 2.970709 3.668624 4.619477 30 O 4.635690 4.349080 3.557836 3.892947 4.894024 31 H 2.183564 3.430987 3.885952 5.209787 5.987270 32 H 3.308839 3.885952 3.430987 4.525798 5.704421 33 H 1.089395 2.182031 3.385316 4.585893 4.882101 6 7 8 9 10 6 C 0.000000 7 C 1.395164 0.000000 8 H 2.156540 1.084139 0.000000 9 H 1.083454 2.149559 2.480744 0.000000 10 H 2.148094 3.398285 4.294176 2.471295 0.000000 11 H 3.401717 3.887371 4.971425 4.294176 2.480744 12 C 4.288495 3.744322 4.588794 5.371358 4.735147 13 C 4.908241 4.128291 4.775759 5.945008 5.646101 14 C 4.705218 3.621145 3.979713 5.646101 5.945008 15 C 5.694776 4.564039 4.697143 6.531612 7.041701 16 C 6.682119 5.697466 5.936949 7.542496 7.767103 17 C 6.825527 6.030066 6.493441 7.767103 7.542496 18 C 6.027500 5.355757 5.999260 7.041701 6.531612 19 H 6.485795 5.995721 6.753304 7.516062 6.648852 20 H 7.764772 7.042565 7.522696 8.693775 8.335115 21 H 7.539966 6.532202 6.656163 8.335115 8.693775 22 H 5.928372 4.691965 4.571201 6.648852 7.516062 23 H 4.882101 4.585893 5.516290 5.953786 4.861488 24 C 4.920694 4.164807 4.816947 5.954354 5.625373 25 C 4.697576 3.608928 3.942020 5.625373 5.954354 26 C 4.619477 3.668624 3.888656 5.401181 5.903659 27 O 4.894024 3.892947 3.802595 5.489460 6.416137 28 O 4.819087 4.217832 4.682686 5.625493 5.625493 29 C 4.953740 4.461203 5.152553 5.903659 5.401181 30 O 5.492404 5.260205 6.054232 6.416137 5.489460 31 H 5.704421 4.525798 4.700399 6.600125 7.030794 32 H 5.987270 5.209787 5.822635 7.030794 6.600125 33 H 4.144875 2.762233 2.581590 4.861488 5.953786 11 12 13 14 15 11 H 0.000000 12 C 2.849962 0.000000 13 C 3.979713 1.518125 0.000000 14 C 4.775759 2.439746 1.401964 0.000000 15 C 5.999260 3.744384 2.419224 1.387405 0.000000 16 C 6.493441 4.290798 2.779765 2.403404 1.396498 17 C 5.936949 3.845866 2.403404 2.779765 2.418358 18 C 4.697143 2.594445 1.387405 2.419224 2.801605 19 H 4.571201 2.851723 2.150086 3.404636 3.886130 20 H 6.656163 4.737773 3.385268 3.863272 3.398732 21 H 7.522696 5.373701 3.863272 3.385268 2.151153 22 H 6.753304 4.589670 3.404636 2.150086 1.084526 23 H 2.581590 1.089395 2.187319 3.389123 4.589873 24 C 3.942020 1.564918 2.451099 2.858149 4.135318 25 C 4.816947 2.541589 2.858149 2.451099 3.575217 26 C 5.152553 3.551695 4.237703 3.838700 4.948797 27 O 6.054232 4.635690 5.187020 4.543828 5.483013 28 O 4.682686 3.538835 4.627517 4.627517 5.885448 29 C 3.888656 2.575671 3.838700 4.237703 5.561499 30 O 3.802595 3.142339 4.543828 5.187020 6.524621 31 H 5.822635 3.308839 3.274314 2.718611 3.512227 32 H 4.700399 2.183564 2.718611 3.274314 4.357842 33 H 5.516290 3.691101 3.389123 2.187319 2.770280 16 17 18 19 20 16 C 0.000000 17 C 1.391434 0.000000 18 C 2.418358 1.396498 0.000000 19 H 3.401212 2.156827 1.084526 0.000000 20 H 2.147750 1.083523 2.151153 2.480902 0.000000 21 H 1.083523 2.147750 3.398732 4.294113 2.471412 22 H 2.156827 3.401212 3.886130 4.970655 4.294113 23 H 4.889720 4.154263 2.770280 2.590943 4.871124 24 C 4.885662 4.660987 3.575217 3.916297 5.588417 25 C 4.660987 4.885662 4.135318 4.795795 5.919467 26 C 6.123781 6.379577 5.561499 6.136367 7.418391 27 O 6.766522 7.210937 6.524621 7.186502 8.271901 28 O 6.921102 6.921102 5.885448 6.234822 7.902824 29 C 6.379577 6.123781 4.948797 5.121486 7.025085 30 O 7.210937 6.766522 5.483013 5.427269 7.575698 31 H 4.541217 4.891618 4.357842 5.078743 5.880793 32 H 4.891618 4.541217 3.512227 3.739803 5.358454 33 H 4.154263 4.889720 4.589873 5.520340 5.961704 21 22 23 24 25 21 H 0.000000 22 H 2.480902 0.000000 23 H 5.961704 5.520340 0.000000 24 C 5.919467 4.795795 2.201036 0.000000 25 C 5.588417 3.916297 3.494765 1.541501 0.000000 26 C 7.025085 5.121486 4.383115 2.418258 1.518133 27 O 7.575698 5.427269 5.518272 3.586907 2.446254 28 O 7.902824 6.234822 4.077760 2.381091 2.381091 29 C 7.418391 6.136367 2.867730 1.518133 2.418258 30 O 8.271901 7.186502 3.018380 2.446254 3.586907 31 H 5.358454 3.739803 4.199586 2.203008 1.091557 32 H 5.880793 5.078743 2.506237 1.091557 2.203008 33 H 4.871124 2.590943 4.780289 3.494765 2.201036 26 27 28 29 30 26 C 0.000000 27 O 1.189367 0.000000 28 O 1.390813 2.251789 0.000000 29 C 2.298568 3.417034 1.390813 0.000000 30 O 3.417034 4.464313 2.251789 1.189367 0.000000 31 H 2.120067 2.783739 3.074286 3.155122 4.284148 32 H 3.155122 4.284148 3.074286 2.120067 2.783739 33 H 2.867730 3.018380 4.077760 4.383115 5.518272 31 32 33 31 H 0.000000 32 H 2.375442 0.000000 33 H 2.506237 4.199586 0.000000 Stoichiometry C18H12O3 Framework group CS[SG(O),X(C18H12O2)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121100 0.353699 1.300909 2 6 0 -1.038713 -0.418297 0.700701 3 6 0 -1.038713 -0.418297 -0.700701 4 6 0 -2.029172 -1.092848 -1.401640 5 6 0 -3.030049 -1.761363 -0.696079 6 6 0 -3.030049 -1.761363 0.696079 7 6 0 -2.029172 -1.092848 1.401640 8 1 0 -2.022810 -1.103071 2.485712 9 1 0 -3.808779 -2.287022 1.235648 10 1 0 -3.808779 -2.287022 -1.235648 11 1 0 -2.022810 -1.103071 -2.485712 12 6 0 0.121100 0.353699 -1.300909 13 6 0 0.104016 1.748151 -0.700982 14 6 0 0.104016 1.748151 0.700982 15 6 0 0.096232 2.946100 1.400803 16 6 0 0.082715 4.151455 0.695717 17 6 0 0.082715 4.151455 -0.695717 18 6 0 0.096232 2.946100 -1.400803 19 1 0 0.095482 2.947696 -2.485327 20 1 0 0.069711 5.090744 -1.235706 21 1 0 0.069711 5.090744 1.235706 22 1 0 0.095482 2.947696 2.485327 23 1 0 0.103042 0.358513 -2.390144 24 6 0 1.436421 -0.307990 -0.770751 25 6 0 1.436421 -0.307990 0.770751 26 6 0 1.567130 -1.772352 1.149284 27 8 0 1.589424 -2.263761 2.232157 28 8 0 1.673101 -2.548418 0.000000 29 6 0 1.567130 -1.772352 -1.149284 30 8 0 1.589424 -2.263761 -2.232157 31 1 0 2.297475 0.217574 1.187721 32 1 0 2.297475 0.217574 -1.187721 33 1 0 0.103042 0.358513 2.390144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4769266 0.3031345 0.2714264 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 347 symmetry adapted cartesian basis functions of A' symmetry. There are 334 symmetry adapted cartesian basis functions of A" symmetry. There are 325 symmetry adapted basis functions of A' symmetry. There are 314 symmetry adapted basis functions of A" symmetry. 639 basis functions, 978 primitive gaussians, 681 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1643.9900707217 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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= 639 RedAO= T EigKep= 1.15D-06 NBF= 325 314 NBsUse= 635 1.00D-06 EigRej= 8.34D-07 NBFU= 325 310 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199566/Gau-601305.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 0.002785 Ang= 0.32 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") 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) = -919.109065090 A.U. after 12 cycles NFock= 12 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 -0.001006540 -0.000451006 0.000264432 2 6 -0.000130041 -0.000063534 0.000975335 3 6 -0.000656953 -0.000063534 0.000732531 4 6 -0.000785603 0.000060746 -0.000634064 5 6 -0.000438551 -0.000007373 -0.000694239 6 6 0.000812680 -0.000007373 -0.000117665 7 6 0.000992416 0.000060746 0.000185257 8 1 0.000068781 -0.000037597 0.000033316 9 1 0.000088379 -0.000001184 -0.000090850 10 1 0.000011643 -0.000001184 -0.000126210 11 1 -0.000070014 -0.000037597 -0.000030641 12 6 0.000452930 -0.000451006 0.000936964 13 6 -0.000086719 -0.000693931 -0.000536204 14 6 0.000463958 -0.000693931 -0.000282449 15 6 0.000840993 0.000211931 0.000421303 16 6 0.000478926 0.000401635 0.000539831 17 6 -0.000721533 0.000401635 -0.000013347 18 6 -0.000866663 0.000211931 -0.000365595 19 1 -0.000048989 -0.000003428 -0.000012047 20 1 -0.000055789 0.000105886 0.000035822 21 1 0.000009014 0.000105886 0.000065684 22 1 0.000040986 -0.000003428 0.000029414 23 1 -0.000326136 0.000052870 -0.000231501 24 6 -0.000432775 0.001198797 -0.001455321 25 6 0.001387496 0.001198797 -0.000616530 26 6 0.001075165 -0.000064872 0.001044578 27 8 -0.000470482 0.000178405 -0.000628898 28 8 -0.000067412 -0.001165909 0.000146292 29 6 -0.001492613 -0.000064872 -0.000138669 30 8 0.000783755 0.000178405 -0.000050939 31 1 -0.000258246 -0.000304392 0.000194323 32 1 0.000020060 -0.000304392 0.000322568 33 1 0.000387876 0.000052870 0.000097519 ------------------------------------------------------------------- Cartesian Forces: Max 0.001492613 RMS 0.000533346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001172483 RMS 0.000268859 Search for a local minimum. Step number 5 out of a maximum of 198 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 3 4 5 DE= -1.04D-03 DEPred=-9.95D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-01 DXNew= 7.1352D-01 6.4493D-01 Trust test= 1.05D+00 RLast= 2.15D-01 DXMaxT set to 6.45D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00475 0.00716 0.00936 0.01552 0.01578 Eigenvalues --- 0.01826 0.01934 0.02043 0.02257 0.02758 Eigenvalues --- 0.02840 0.02842 0.02843 0.02844 0.02844 Eigenvalues --- 0.02845 0.02856 0.02857 0.02857 0.02857 Eigenvalues --- 0.02857 0.02859 0.03384 0.03906 0.04186 Eigenvalues --- 0.04788 0.04914 0.05287 0.05382 0.05411 Eigenvalues --- 0.05711 0.06576 0.08145 0.08796 0.09544 Eigenvalues --- 0.10010 0.11916 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16096 0.20305 0.21747 0.22000 0.22000 Eigenvalues --- 0.22620 0.22660 0.24215 0.24597 0.24613 Eigenvalues --- 0.24738 0.25000 0.25109 0.26548 0.28509 Eigenvalues --- 0.28886 0.29284 0.29639 0.30606 0.30812 Eigenvalues --- 0.31854 0.31886 0.32001 0.32521 0.33264 Eigenvalues --- 0.33266 0.33267 0.33325 0.33365 0.33366 Eigenvalues --- 0.33366 0.34415 0.43904 0.45639 0.48332 Eigenvalues --- 0.50653 0.50674 0.50716 0.53433 0.54012 Eigenvalues --- 0.56255 0.56547 0.56763 0.56765 0.56818 Eigenvalues --- 0.58521 0.98207 0.99071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.15685149D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.49243 -0.17805 -0.31438 Iteration 1 RMS(Cart)= 0.00528289 RMS(Int)= 0.00013448 Iteration 2 RMS(Cart)= 0.00009339 RMS(Int)= 0.00011543 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011543 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86678 0.00017 -0.00274 0.00243 -0.00031 2.86647 R2 2.86884 0.00007 -0.00231 0.00177 -0.00052 2.86832 R3 2.95727 0.00070 0.00423 0.00131 0.00552 2.96278 R4 2.05866 -0.00039 0.00276 -0.00386 -0.00111 2.05755 R5 2.64827 -0.00077 0.00158 -0.00268 -0.00110 2.64717 R6 2.62348 -0.00101 -0.00082 -0.00147 -0.00229 2.62119 R7 2.62348 -0.00101 -0.00082 -0.00147 -0.00229 2.62119 R8 2.86678 0.00017 -0.00274 0.00243 -0.00031 2.86647 R9 2.63648 -0.00071 0.00048 -0.00155 -0.00107 2.63541 R10 2.04873 -0.00008 0.00134 -0.00142 -0.00008 2.04864 R11 2.63080 -0.00117 -0.00089 -0.00184 -0.00274 2.62806 R12 2.04743 -0.00012 0.00157 -0.00180 -0.00023 2.04721 R13 2.63648 -0.00071 0.00048 -0.00155 -0.00107 2.63541 R14 2.04743 -0.00012 0.00157 -0.00180 -0.00023 2.04721 R15 2.04873 -0.00008 0.00134 -0.00142 -0.00008 2.04864 R16 2.86884 0.00007 -0.00231 0.00177 -0.00052 2.86832 R17 2.05866 -0.00039 0.00276 -0.00386 -0.00111 2.05755 R18 2.95727 0.00070 0.00423 0.00131 0.00552 2.96278 R19 2.64933 -0.00074 0.00157 -0.00256 -0.00092 2.64841 R20 2.62182 -0.00099 -0.00095 -0.00134 -0.00229 2.61953 R21 2.62182 -0.00099 -0.00095 -0.00134 -0.00229 2.61953 R22 2.63900 -0.00074 0.00052 -0.00165 -0.00112 2.63788 R23 2.04946 -0.00005 0.00121 -0.00122 -0.00001 2.04945 R24 2.62943 -0.00112 -0.00098 -0.00165 -0.00263 2.62680 R25 2.04756 -0.00012 0.00157 -0.00178 -0.00021 2.04735 R26 2.63900 -0.00074 0.00052 -0.00165 -0.00112 2.63788 R27 2.04756 -0.00012 0.00157 -0.00178 -0.00021 2.04735 R28 2.04946 -0.00005 0.00121 -0.00122 -0.00001 2.04945 R29 2.91301 -0.00096 -0.00265 -0.00152 -0.00420 2.90881 R30 2.86886 -0.00037 -0.00085 -0.00098 -0.00182 2.86704 R31 2.06274 -0.00021 0.00137 -0.00219 -0.00082 2.06193 R32 2.86886 -0.00037 -0.00085 -0.00098 -0.00182 2.86704 R33 2.06274 -0.00021 0.00137 -0.00219 -0.00082 2.06193 R34 2.24758 0.00061 -0.00013 0.00076 0.00063 2.24820 R35 2.62826 -0.00067 0.00299 -0.00371 -0.00075 2.62750 R36 2.62826 -0.00067 0.00299 -0.00371 -0.00075 2.62750 R37 2.24758 0.00061 -0.00013 0.00076 0.00063 2.24820 A1 1.87808 -0.00002 -0.00005 0.00104 0.00098 1.87907 A2 1.86856 0.00008 0.00016 0.00086 0.00103 1.86959 A3 1.96618 0.00003 0.00110 -0.00015 0.00093 1.96711 A4 1.83793 -0.00014 -0.00015 -0.00120 -0.00141 1.83652 A5 1.97238 0.00007 0.00076 -0.00043 0.00036 1.97274 A6 1.93321 -0.00003 -0.00188 -0.00009 -0.00195 1.93125 A7 1.97757 0.00003 0.00008 -0.00025 -0.00016 1.97741 A8 2.20551 0.00005 -0.00001 0.00058 0.00056 2.20607 A9 2.10006 -0.00008 -0.00008 -0.00033 -0.00042 2.09964 A10 2.10006 -0.00008 -0.00008 -0.00033 -0.00042 2.09964 A11 1.97757 0.00003 0.00008 -0.00025 -0.00016 1.97741 A12 2.20551 0.00005 -0.00001 0.00058 0.00056 2.20607 A13 2.08208 0.00013 -0.00009 0.00083 0.00074 2.08282 A14 2.10048 -0.00006 0.00053 -0.00072 -0.00019 2.10028 A15 2.10062 -0.00006 -0.00044 -0.00010 -0.00054 2.10007 A16 2.10101 -0.00005 0.00017 -0.00050 -0.00032 2.10069 A17 2.09007 0.00000 0.00004 -0.00003 0.00000 2.09007 A18 2.09210 0.00005 -0.00021 0.00053 0.00032 2.09242 A19 2.10101 -0.00005 0.00017 -0.00050 -0.00032 2.10069 A20 2.09210 0.00005 -0.00021 0.00053 0.00032 2.09242 A21 2.09007 0.00000 0.00004 -0.00003 0.00000 2.09007 A22 2.08208 0.00013 -0.00009 0.00083 0.00074 2.08282 A23 2.10048 -0.00006 0.00053 -0.00072 -0.00019 2.10028 A24 2.10062 -0.00006 -0.00044 -0.00010 -0.00054 2.10007 A25 1.87808 -0.00002 -0.00005 0.00104 0.00098 1.87907 A26 1.96618 0.00003 0.00110 -0.00015 0.00093 1.96711 A27 1.86856 0.00008 0.00016 0.00086 0.00103 1.86959 A28 1.97238 0.00007 0.00076 -0.00043 0.00036 1.97274 A29 1.83793 -0.00014 -0.00015 -0.00120 -0.00141 1.83652 A30 1.93321 -0.00003 -0.00188 -0.00009 -0.00195 1.93125 A31 1.97706 0.00004 0.00002 -0.00018 -0.00016 1.97690 A32 2.20662 0.00002 0.00007 0.00039 0.00046 2.20708 A33 2.09949 -0.00006 -0.00010 -0.00021 -0.00032 2.09918 A34 1.97706 0.00004 0.00002 -0.00018 -0.00016 1.97690 A35 2.20662 0.00002 0.00007 0.00039 0.00046 2.20708 A36 2.09949 -0.00006 -0.00010 -0.00021 -0.00032 2.09918 A37 2.08362 0.00009 -0.00004 0.00055 0.00051 2.08413 A38 2.10097 -0.00005 0.00050 -0.00061 -0.00011 2.10086 A39 2.09858 -0.00004 -0.00045 0.00005 -0.00040 2.09818 A40 2.10006 -0.00003 0.00014 -0.00034 -0.00020 2.09986 A41 2.09062 -0.00001 -0.00006 -0.00008 -0.00015 2.09047 A42 2.09251 0.00004 -0.00008 0.00043 0.00035 2.09286 A43 2.10006 -0.00003 0.00014 -0.00034 -0.00020 2.09986 A44 2.09251 0.00004 -0.00008 0.00043 0.00035 2.09286 A45 2.09062 -0.00001 -0.00006 -0.00008 -0.00015 2.09047 A46 2.08362 0.00009 -0.00004 0.00055 0.00051 2.08413 A47 2.10097 -0.00005 0.00050 -0.00061 -0.00011 2.10086 A48 2.09858 -0.00004 -0.00045 0.00005 -0.00040 2.09818 A49 1.91641 0.00000 -0.00007 -0.00026 -0.00030 1.91611 A50 1.97768 -0.00019 -0.00434 -0.00154 -0.00572 1.97196 A51 1.90712 -0.00004 -0.00321 0.00026 -0.00299 1.90414 A52 1.82280 0.00001 0.00129 -0.00054 0.00050 1.82329 A53 1.96275 0.00006 0.00387 0.00105 0.00494 1.96769 A54 1.87681 0.00016 0.00283 0.00103 0.00384 1.88065 A55 1.91641 0.00000 -0.00007 -0.00026 -0.00030 1.91611 A56 1.97768 -0.00019 -0.00434 -0.00154 -0.00572 1.97196 A57 1.90712 -0.00004 -0.00321 0.00026 -0.00299 1.90414 A58 1.82280 0.00001 0.00129 -0.00054 0.00050 1.82329 A59 1.96275 0.00006 0.00387 0.00105 0.00494 1.96769 A60 1.87681 0.00016 0.00283 0.00103 0.00384 1.88065 A61 2.24870 -0.00032 -0.00010 -0.00163 -0.00176 2.24694 A62 1.91638 -0.00001 0.00118 0.00016 0.00043 1.91681 A63 2.11809 0.00033 -0.00013 0.00147 0.00131 2.11940 A64 1.94515 0.00001 -0.00055 0.00075 -0.00075 1.94441 A65 1.91638 -0.00001 0.00118 0.00016 0.00043 1.91681 A66 2.24870 -0.00032 -0.00010 -0.00163 -0.00176 2.24694 A67 2.11809 0.00033 -0.00013 0.00147 0.00131 2.11940 D1 0.94204 -0.00006 -0.00005 -0.00038 -0.00044 0.94160 D2 -2.21094 -0.00008 -0.00070 -0.00073 -0.00144 -2.21238 D3 -1.02621 0.00007 0.00008 0.00011 0.00023 -1.02598 D4 2.10400 0.00005 -0.00057 -0.00023 -0.00077 2.10323 D5 3.12765 0.00004 0.00163 -0.00027 0.00139 3.12904 D6 -0.02532 0.00002 0.00098 -0.00061 0.00038 -0.02494 D7 -0.94173 0.00005 0.00009 0.00034 0.00044 -0.94130 D8 2.20603 0.00005 0.00164 0.00072 0.00236 2.20840 D9 1.04710 0.00007 0.00017 0.00121 0.00138 1.04848 D10 -2.08832 0.00007 0.00173 0.00158 0.00331 -2.08501 D11 -3.12364 -0.00002 -0.00180 0.00005 -0.00174 -3.12538 D12 0.02412 -0.00002 -0.00025 0.00043 0.00019 0.02431 D13 0.98799 -0.00008 -0.00016 -0.00008 -0.00028 0.98771 D14 -1.04257 0.00002 0.00095 0.00172 0.00280 -1.03977 D15 -3.13485 -0.00003 0.00249 0.00123 0.00370 -3.13115 D16 -1.00747 -0.00004 -0.00011 -0.00107 -0.00120 -1.00867 D17 -3.03803 0.00007 0.00100 0.00072 0.00188 -3.03615 D18 1.15287 0.00002 0.00255 0.00023 0.00278 1.15565 D19 3.13785 -0.00002 0.00014 0.00024 0.00034 3.13819 D20 1.10729 0.00009 0.00125 0.00204 0.00342 1.11071 D21 -0.98499 0.00004 0.00280 0.00155 0.00432 -0.98067 D22 3.13098 -0.00002 -0.00061 -0.00031 -0.00093 3.13005 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -3.13098 0.00002 0.00061 0.00031 0.00093 -3.13005 D26 -3.13841 0.00002 0.00116 -0.00030 0.00087 -3.13754 D27 -0.00075 0.00003 0.00033 0.00114 0.00147 0.00072 D28 -0.00892 -0.00000 0.00047 -0.00066 -0.00020 -0.00912 D29 3.12873 0.00001 -0.00036 0.00077 0.00041 3.12914 D30 0.00892 0.00000 -0.00047 0.00066 0.00020 0.00912 D31 -3.12873 -0.00001 0.00036 -0.00077 -0.00041 -3.12914 D32 3.13841 -0.00002 -0.00116 0.00030 -0.00087 3.13754 D33 0.00075 -0.00003 -0.00033 -0.00114 -0.00147 -0.00072 D34 -0.94204 0.00006 0.00005 0.00038 0.00044 -0.94160 D35 -3.12765 -0.00004 -0.00163 0.00027 -0.00139 -3.12904 D36 1.02621 -0.00007 -0.00008 -0.00011 -0.00023 1.02598 D37 2.21094 0.00008 0.00070 0.00073 0.00144 2.21238 D38 0.02532 -0.00002 -0.00098 0.00061 -0.00038 0.02494 D39 -2.10400 -0.00005 0.00057 0.00023 0.00077 -2.10323 D40 -0.00892 -0.00000 0.00047 -0.00066 -0.00020 -0.00912 D41 3.13755 -0.00001 -0.00019 -0.00025 -0.00045 3.13710 D42 3.12873 0.00001 -0.00036 0.00077 0.00041 3.12913 D43 -0.00798 0.00001 -0.00102 0.00118 0.00016 -0.00783 D44 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D45 -3.13671 -0.00000 -0.00066 0.00041 -0.00025 -3.13696 D46 3.13671 0.00000 0.00066 -0.00041 0.00025 3.13696 D47 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D48 0.00892 0.00000 -0.00047 0.00066 0.00020 0.00912 D49 -3.12873 -0.00001 0.00036 -0.00077 -0.00041 -3.12913 D50 -3.13755 0.00001 0.00019 0.00025 0.00045 -3.13710 D51 0.00798 -0.00001 0.00102 -0.00118 -0.00016 0.00783 D52 0.94173 -0.00005 -0.00009 -0.00034 -0.00044 0.94130 D53 -2.20603 -0.00005 -0.00164 -0.00072 -0.00236 -2.20840 D54 3.12364 0.00002 0.00180 -0.00005 0.00174 3.12538 D55 -0.02412 0.00002 0.00025 -0.00043 -0.00019 -0.02431 D56 -1.04710 -0.00007 -0.00017 -0.00121 -0.00138 -1.04848 D57 2.08832 -0.00007 -0.00173 -0.00158 -0.00331 2.08501 D58 -0.98799 0.00008 0.00016 0.00008 0.00028 -0.98771 D59 1.04257 -0.00002 -0.00095 -0.00172 -0.00280 1.03977 D60 3.13485 0.00003 -0.00249 -0.00123 -0.00370 3.13115 D61 1.00747 0.00004 0.00011 0.00107 0.00120 1.00867 D62 3.03803 -0.00007 -0.00100 -0.00072 -0.00188 3.03615 D63 -1.15287 -0.00002 -0.00255 -0.00023 -0.00278 -1.15565 D64 -3.13785 0.00002 -0.00014 -0.00024 -0.00034 -3.13819 D65 -1.10729 -0.00009 -0.00125 -0.00204 -0.00342 -1.11071 D66 0.98499 -0.00004 -0.00280 -0.00155 -0.00432 0.98067 D67 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D68 3.13584 0.00000 -0.00145 -0.00035 -0.00179 3.13405 D69 -3.13584 -0.00000 0.00145 0.00035 0.00179 -3.13405 D70 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -3.13970 -0.00001 0.00210 -0.00099 0.00111 -3.13858 D72 0.00736 0.00000 0.00158 0.00013 0.00170 0.00906 D73 -0.00467 -0.00001 0.00045 -0.00139 -0.00094 -0.00561 D74 -3.14080 0.00000 -0.00007 -0.00028 -0.00034 -3.14115 D75 3.13970 0.00001 -0.00210 0.00099 -0.00111 3.13858 D76 -0.00736 -0.00000 -0.00158 -0.00013 -0.00170 -0.00906 D77 0.00467 0.00001 -0.00045 0.00139 0.00094 0.00561 D78 3.14080 -0.00000 0.00007 0.00028 0.00034 3.14115 D79 -0.00467 -0.00001 0.00045 -0.00139 -0.00094 -0.00561 D80 3.13429 -0.00000 0.00017 -0.00052 -0.00035 3.13394 D81 -3.14081 0.00000 -0.00007 -0.00028 -0.00035 -3.14116 D82 -0.00185 0.00001 -0.00035 0.00059 0.00024 -0.00161 D83 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D84 3.13896 0.00001 -0.00028 0.00087 0.00059 3.13955 D85 -3.13896 -0.00001 0.00028 -0.00087 -0.00059 -3.13955 D86 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D87 0.00467 0.00001 -0.00045 0.00139 0.00094 0.00561 D88 3.14081 -0.00000 0.00007 0.00028 0.00035 3.14116 D89 -3.13429 0.00000 -0.00017 0.00052 0.00035 -3.13394 D90 0.00185 -0.00001 0.00035 -0.00059 -0.00024 0.00161 D91 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D92 2.12592 -0.00022 -0.00443 -0.00228 -0.00664 2.11927 D93 -2.12749 0.00000 0.00152 -0.00086 0.00067 -2.12681 D94 -2.12592 0.00022 0.00443 0.00228 0.00664 -2.11927 D95 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D96 2.02978 0.00022 0.00595 0.00142 0.00732 2.03710 D97 2.12749 -0.00000 -0.00152 0.00086 -0.00067 2.12681 D98 -2.02978 -0.00022 -0.00595 -0.00142 -0.00732 -2.03710 D99 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D100 -2.11298 0.00017 0.01992 0.00124 0.02124 -2.09174 D101 1.03336 0.00021 0.02370 0.00065 0.02439 1.05775 D102 -0.02794 0.00007 0.01832 -0.00025 0.01812 -0.00981 D103 3.11840 0.00012 0.02210 -0.00084 0.02127 3.13967 D104 2.06072 0.00022 0.02473 0.00117 0.02592 2.08664 D105 -1.07613 0.00027 0.02851 0.00058 0.02907 -1.04707 D106 -1.03336 -0.00021 -0.02370 -0.00065 -0.02439 -1.05775 D107 2.11298 -0.00017 -0.01992 -0.00124 -0.02124 2.09174 D108 -3.11840 -0.00012 -0.02210 0.00084 -0.02127 -3.13967 D109 0.02794 -0.00007 -0.01832 0.00025 -0.01812 0.00981 D110 1.07613 -0.00027 -0.02851 -0.00058 -0.02907 1.04707 D111 -2.06072 -0.00022 -0.02473 -0.00117 -0.02592 -2.08664 D112 -0.04805 0.00012 0.03173 -0.00047 0.03119 -0.01687 D113 3.09787 0.00017 0.03509 -0.00099 0.03407 3.13194 D114 0.04805 -0.00012 -0.03173 0.00047 -0.03119 0.01687 D115 -3.09787 -0.00017 -0.03509 0.00099 -0.03407 -3.13194 Item Value Threshold Converged? Maximum Force 0.001172 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.048360 0.001800 NO RMS Displacement 0.005277 0.001200 NO Predicted change in Energy=-5.808915D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002012 -0.016781 0.018643 2 6 0 -0.040152 0.003728 1.534895 3 6 0 1.232091 0.003728 2.121151 4 6 0 1.366654 0.035182 3.501326 5 6 0 0.222933 0.055705 4.299059 6 6 0 -1.040128 0.055705 3.717033 7 6 0 -1.176774 0.035182 2.329299 8 1 0 -2.161486 0.046848 1.876011 9 1 0 -1.923391 0.076079 4.343967 10 1 0 0.320199 0.076079 5.377826 11 1 0 2.351007 0.046848 3.955393 12 6 0 2.359952 -0.016781 1.107049 13 6 0 2.126056 -1.197168 0.181930 14 6 0 0.853218 -1.197168 -0.404601 15 6 0 0.488443 -2.205743 -1.282808 16 6 0 1.397609 -3.224635 -1.572329 17 6 0 2.660061 -3.224635 -0.990583 18 6 0 3.030655 -2.205743 -0.111342 19 1 0 4.015895 -2.207505 0.341967 20 1 0 3.359908 -4.019676 -1.218410 21 1 0 1.116110 -4.019676 -2.252364 22 1 0 -0.496268 -2.207505 -1.737264 23 1 0 3.343948 -0.029223 1.572996 24 6 0 2.191764 1.253759 0.203968 25 6 0 0.793774 1.253759 -0.440234 26 6 0 0.160635 2.550530 0.028096 27 8 0 -0.921180 2.981407 -0.215630 28 8 0 1.054551 3.248053 0.832849 29 6 0 2.247094 2.550530 0.989548 30 8 0 3.135228 2.981407 1.653585 31 1 0 0.831750 1.276777 -1.530455 32 1 0 2.995867 1.276777 -0.533217 33 1 0 -0.995522 -0.029223 -0.426656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516870 0.000000 3 C 2.438027 1.400821 0.000000 4 C 3.742329 2.418046 1.387075 0.000000 5 C 4.286936 2.777142 2.400913 1.394596 0.000000 6 C 3.842009 2.400913 2.777142 2.416517 1.390711 7 C 2.592663 1.387075 2.418046 2.800477 2.416517 8 H 2.849069 2.149018 3.402692 3.884528 3.399514 9 H 4.733789 3.382708 3.860468 3.396486 2.146890 10 H 5.369664 3.860468 3.382708 2.148952 1.083335 11 H 4.586802 3.402692 2.149018 1.084096 2.155664 12 C 2.600674 2.438027 1.516870 2.592663 3.842009 13 C 2.438985 2.822255 2.449878 3.621293 4.705563 14 C 1.517849 2.449878 2.822255 4.127780 4.908296 15 C 2.593429 3.619478 4.125738 5.355458 6.028423 16 C 3.844536 4.705775 4.908311 6.030699 6.827422 17 C 4.288998 4.908311 4.705775 5.698821 6.684351 18 C 3.742395 4.125738 3.619478 4.565305 5.696410 19 H 4.587743 4.771178 3.975502 4.693577 5.930199 20 H 5.371775 5.943809 5.645179 6.533822 7.542665 21 H 4.736120 5.645179 5.943809 7.043408 7.767087 22 H 2.850748 3.975502 4.771178 5.995243 6.486645 23 H 3.689392 3.384475 2.182086 2.762660 4.144800 24 C 2.541903 2.883642 2.481762 3.610859 4.699085 25 C 1.567837 2.481762 2.883642 4.165215 4.921594 26 C 2.572475 2.965966 3.466280 4.454748 4.946631 27 O 3.144660 3.564705 4.354733 5.265947 5.500104 28 O 3.526812 3.495267 3.495267 4.188164 4.785111 29 C 3.548552 3.466280 2.965966 3.662127 4.612401 30 O 4.637288 4.354733 3.564705 3.901569 4.903032 31 H 2.183610 3.431797 3.887821 5.210230 5.987061 32 H 3.311362 3.887821 3.431797 4.524757 5.703602 33 H 1.088810 2.182086 3.384475 4.584001 4.881007 6 7 8 9 10 6 C 0.000000 7 C 1.394596 0.000000 8 H 2.155664 1.084096 0.000000 9 H 1.083335 2.148952 2.479587 0.000000 10 H 2.146890 3.396486 4.292124 2.470336 0.000000 11 H 3.399514 3.884528 4.968544 4.292124 2.479587 12 C 4.286936 3.742329 4.586802 5.369664 4.733789 13 C 4.908296 4.127780 4.774987 5.944891 5.646204 14 C 4.705563 3.621293 3.979598 5.646204 5.944891 15 C 5.696410 4.565305 4.698342 6.533318 7.042660 16 C 6.684351 5.698821 5.938081 7.544953 7.769181 17 C 6.827422 6.030699 6.493634 7.769181 7.544953 18 C 6.028423 5.355458 5.998505 7.042660 6.533318 19 H 6.486645 5.995243 6.752439 7.517039 6.650775 20 H 7.767087 7.043408 7.523154 8.696464 8.338187 21 H 7.542665 6.533822 6.657532 8.338187 8.696464 22 H 5.930199 4.693577 4.572834 6.650775 7.517039 23 H 4.881007 4.584001 5.514291 5.952665 4.861160 24 C 4.921594 4.165215 4.816964 5.954916 5.626588 25 C 4.699085 3.610859 3.944006 5.626588 5.954916 26 C 4.612401 3.662127 3.882713 5.393776 5.896438 27 O 4.903032 3.901569 3.811162 5.498663 6.424073 28 O 4.785111 4.188164 4.656049 5.590842 5.590842 29 C 4.946631 4.454748 5.146826 5.896438 5.393776 30 O 5.500104 5.265947 6.059396 6.424073 5.498663 31 H 5.703602 4.524757 4.698531 6.598584 7.030484 32 H 5.987061 5.210230 5.823692 7.030484 6.598584 33 H 4.144800 2.762660 2.582156 4.861160 5.952665 11 12 13 14 15 11 H 0.000000 12 C 2.849069 0.000000 13 C 3.979598 1.517849 0.000000 14 C 4.774987 2.438985 1.401476 0.000000 15 C 5.998505 3.742395 2.417531 1.386193 0.000000 16 C 6.493634 4.288998 2.778252 2.402202 1.395904 17 C 5.938081 3.844536 2.402202 2.778252 2.416499 18 C 4.698342 2.593429 1.386193 2.417531 2.799139 19 H 4.572834 2.850748 2.148926 3.403038 3.883660 20 H 6.657532 4.736120 3.383769 3.861648 3.397030 21 H 7.523154 5.371775 3.861648 3.383769 2.150432 22 H 6.752439 4.587743 3.403038 2.148926 1.084522 23 H 2.582156 1.088810 2.186875 3.388027 4.587676 24 C 3.944006 1.567837 2.451907 2.858165 4.132791 25 C 4.816964 2.541903 2.858165 2.451907 3.573697 26 C 5.146826 3.548552 4.234594 3.835641 4.944498 27 O 6.059396 4.637288 5.186925 4.543643 5.480185 28 O 4.656049 3.526812 4.618638 4.618638 5.877106 29 C 3.882713 2.572475 3.835641 4.234594 5.556850 30 O 3.811162 3.144660 4.543643 5.186925 6.521840 31 H 5.823692 3.311362 3.275346 2.718163 3.508152 32 H 4.698531 2.183610 2.718163 3.275346 4.356261 33 H 5.514291 3.689392 3.388027 2.186875 2.769908 16 17 18 19 20 16 C 0.000000 17 C 1.390041 0.000000 18 C 2.416499 1.395904 0.000000 19 H 3.399192 2.156044 1.084522 0.000000 20 H 2.146617 1.083411 2.150432 2.479729 0.000000 21 H 1.083411 2.146617 3.397030 4.292233 2.470564 22 H 2.156044 3.399192 3.883660 4.968180 4.292233 23 H 4.887941 4.153349 2.769908 2.590726 4.869900 24 C 4.882820 4.658570 3.573697 3.914951 5.585413 25 C 4.658570 4.882820 4.132791 4.793146 5.916056 26 C 6.119150 6.374745 5.556850 6.131919 7.413280 27 O 6.762572 7.206997 6.521840 7.184040 8.267312 28 O 6.913629 6.913629 5.877106 6.226848 7.895709 29 C 6.374745 6.119150 4.944498 5.117315 7.020045 30 O 7.206997 6.762572 5.480185 5.424088 7.570601 31 H 4.537032 4.888445 4.356261 5.077889 5.877190 32 H 4.888445 4.537032 3.508152 3.734518 5.352983 33 H 4.153349 4.887941 4.587676 5.518151 5.959896 21 22 23 24 25 21 H 0.000000 22 H 2.479729 0.000000 23 H 5.959896 5.518151 0.000000 24 C 5.916056 4.793146 2.201773 0.000000 25 C 5.585413 3.914951 3.493211 1.539277 0.000000 26 C 7.020045 5.117315 4.378963 2.416202 1.517172 27 O 7.570601 5.424088 5.518550 3.584865 2.444643 28 O 7.895709 6.226848 4.065672 2.380327 2.380327 29 C 7.413280 6.131919 2.863324 1.517172 2.416202 30 O 8.267312 7.184040 3.018932 2.444643 3.584865 31 H 5.352983 3.734518 4.200974 2.204176 1.091125 32 H 5.877190 5.077889 2.502585 1.091125 2.204176 33 H 4.869900 2.590726 4.778034 3.493211 2.201773 26 27 28 29 30 26 C 0.000000 27 O 1.189699 0.000000 28 O 1.390414 2.252537 0.000000 29 C 2.297324 3.417026 1.390414 0.000000 30 O 3.417026 4.466364 2.252537 1.189699 0.000000 31 H 2.121773 2.776201 3.085576 3.158490 4.283676 32 H 3.158490 4.283676 3.085576 2.121773 2.776201 33 H 2.863324 3.018932 4.065672 4.378963 5.518550 31 32 33 31 H 0.000000 32 H 2.382831 0.000000 33 H 2.502585 4.200974 0.000000 Stoichiometry C18H12O3 Framework group CS[SG(O),X(C18H12O2)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118875 0.354156 1.300337 2 6 0 -1.038205 -0.421827 0.700410 3 6 0 -1.038205 -0.421827 -0.700410 4 6 0 -2.025064 -1.100301 -1.400239 5 6 0 -3.022904 -1.772874 -0.695355 6 6 0 -3.022904 -1.772874 0.695355 7 6 0 -2.025064 -1.100301 1.400239 8 1 0 -2.019069 -1.110318 2.484272 9 1 0 -3.799319 -2.301452 1.235168 10 1 0 -3.799319 -2.301452 -1.235168 11 1 0 -2.019069 -1.110318 -2.484272 12 6 0 0.118875 0.354156 -1.300337 13 6 0 0.098456 1.748406 -0.700738 14 6 0 0.098456 1.748406 0.700738 15 6 0 0.089955 2.945524 1.399569 16 6 0 0.074580 4.150482 0.695021 17 6 0 0.074580 4.150482 -0.695021 18 6 0 0.089955 2.945524 -1.399569 19 1 0 0.089525 2.947346 -2.484090 20 1 0 0.060680 5.089472 -1.235282 21 1 0 0.060680 5.089472 1.235282 22 1 0 0.089525 2.947346 2.484090 23 1 0 0.102565 0.358398 -2.389017 24 6 0 1.439741 -0.302948 -0.769639 25 6 0 1.439741 -0.302948 0.769639 26 6 0 1.567163 -1.766477 1.148662 27 8 0 1.607805 -2.253865 2.233182 28 8 0 1.647898 -2.545778 0.000000 29 6 0 1.567163 -1.766477 -1.148662 30 8 0 1.607805 -2.253865 -2.233182 31 1 0 2.295983 0.225737 1.191416 32 1 0 2.295983 0.225737 -1.191416 33 1 0 0.102565 0.358398 2.389017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4774739 0.3033367 0.2716983 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 347 symmetry adapted cartesian basis functions of A' symmetry. There are 334 symmetry adapted cartesian basis functions of A" symmetry. There are 325 symmetry adapted basis functions of A' symmetry. There are 314 symmetry adapted basis functions of A" symmetry. 639 basis functions, 978 primitive gaussians, 681 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1644.6746887237 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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= 639 RedAO= T EigKep= 1.14D-06 NBF= 325 314 NBsUse= 635 1.00D-06 EigRej= 8.25D-07 NBFU= 325 310 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199566/Gau-601305.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001311 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") 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) = -919.109134493 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0040 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 -0.000378234 -0.000111019 0.000031859 2 6 0.000214318 -0.000027170 0.000092827 3 6 -0.000209808 -0.000027170 -0.000102613 4 6 0.000052039 0.000024240 0.000039331 5 6 0.000030272 -0.000011185 0.000012441 6 6 -0.000029125 -0.000011185 -0.000014929 7 6 -0.000063709 0.000024240 -0.000014006 8 1 0.000007205 -0.000019240 0.000003395 9 1 0.000003919 0.000008915 -0.000051017 10 1 0.000036236 0.000008915 -0.000036125 11 1 -0.000007262 -0.000019240 -0.000003272 12 6 0.000221520 -0.000111019 0.000308229 13 6 -0.000286742 -0.000005962 -0.000116693 14 6 0.000275005 -0.000005962 0.000142163 15 6 -0.000032461 -0.000066263 -0.000065404 16 6 -0.000066619 0.000019427 -0.000028889 17 6 0.000065243 0.000019427 0.000031874 18 6 0.000070810 -0.000066263 -0.000017817 19 1 -0.000014544 0.000002181 -0.000003466 20 1 -0.000000873 0.000033780 0.000023221 21 1 -0.000017085 0.000033780 0.000015751 22 1 0.000012084 0.000002181 0.000008804 23 1 -0.000025878 0.000011302 -0.000019733 24 6 0.000022183 0.000155505 -0.000353844 25 6 0.000254577 0.000155505 -0.000246755 26 6 0.000591807 0.000346312 0.000384746 27 8 -0.000192996 0.000076593 -0.000026557 28 8 0.000071159 -0.000694031 -0.000154424 29 6 -0.000676977 0.000346312 -0.000199917 30 8 0.000145578 0.000076593 0.000129459 31 1 -0.000083998 -0.000090401 0.000097386 32 1 -0.000019458 -0.000090401 0.000127126 33 1 0.000031814 0.000011302 0.000006852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694031 RMS 0.000169795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537462 RMS 0.000069705 Search for a local minimum. Step number 6 out of a maximum of 198 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 3 4 5 6 DE= -6.94D-05 DEPred=-5.81D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.0846D+00 3.2439D-01 Trust test= 1.19D+00 RLast= 1.08D-01 DXMaxT set to 6.45D-01 ITU= 1 1 -1 1 1 0 Eigenvalues --- 0.00475 0.00663 0.00938 0.01552 0.01578 Eigenvalues --- 0.01825 0.01935 0.02044 0.02257 0.02772 Eigenvalues --- 0.02840 0.02842 0.02843 0.02844 0.02844 Eigenvalues --- 0.02845 0.02856 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02860 0.03391 0.03884 0.04180 Eigenvalues --- 0.04808 0.04921 0.05258 0.05321 0.05408 Eigenvalues --- 0.05697 0.06614 0.08155 0.08791 0.09502 Eigenvalues --- 0.09911 0.11908 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16065 0.20299 0.21812 0.22000 0.22000 Eigenvalues --- 0.22622 0.22725 0.24194 0.24594 0.24615 Eigenvalues --- 0.24789 0.24999 0.25176 0.26167 0.28506 Eigenvalues --- 0.28887 0.29297 0.29643 0.30598 0.30912 Eigenvalues --- 0.31854 0.31913 0.32001 0.32529 0.33264 Eigenvalues --- 0.33265 0.33267 0.33323 0.33366 0.33366 Eigenvalues --- 0.33366 0.34722 0.43659 0.44658 0.48295 Eigenvalues --- 0.50644 0.50667 0.50718 0.53447 0.54162 Eigenvalues --- 0.56370 0.56545 0.56763 0.56765 0.56817 Eigenvalues --- 0.59596 0.97984 0.99071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-5.31701130D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17607 -0.19543 0.01613 0.00323 Iteration 1 RMS(Cart)= 0.00093143 RMS(Int)= 0.00000648 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 ClnCor: largest displacement from symmetrization is 1.01D-08 for atom 32. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86647 -0.00001 -0.00001 -0.00016 -0.00017 2.86630 R2 2.86832 0.00007 -0.00004 0.00013 0.00009 2.86841 R3 2.96278 0.00020 0.00089 0.00047 0.00136 2.96414 R4 2.05755 -0.00003 -0.00029 0.00021 -0.00008 2.05747 R5 2.64717 -0.00011 -0.00017 -0.00007 -0.00024 2.64692 R6 2.62119 -0.00001 -0.00034 0.00017 -0.00017 2.62102 R7 2.62119 -0.00001 -0.00034 0.00017 -0.00017 2.62102 R8 2.86647 -0.00001 -0.00001 -0.00016 -0.00017 2.86630 R9 2.63541 -0.00004 -0.00015 0.00004 -0.00011 2.63530 R10 2.04864 -0.00001 -0.00008 0.00009 0.00001 2.04865 R11 2.62806 0.00006 -0.00041 0.00036 -0.00005 2.62801 R12 2.04721 -0.00003 -0.00011 0.00004 -0.00007 2.04713 R13 2.63541 -0.00004 -0.00015 0.00004 -0.00011 2.63530 R14 2.04721 -0.00003 -0.00011 0.00004 -0.00007 2.04713 R15 2.04864 -0.00001 -0.00008 0.00009 0.00001 2.04865 R16 2.86832 0.00007 -0.00004 0.00013 0.00009 2.86841 R17 2.05755 -0.00003 -0.00029 0.00021 -0.00008 2.05747 R18 2.96278 0.00020 0.00089 0.00047 0.00136 2.96414 R19 2.64841 -0.00012 -0.00014 -0.00015 -0.00029 2.64812 R20 2.61953 0.00004 -0.00034 0.00027 -0.00007 2.61946 R21 2.61953 0.00004 -0.00034 0.00027 -0.00007 2.61946 R22 2.63788 -0.00005 -0.00016 0.00001 -0.00015 2.63773 R23 2.04945 -0.00001 -0.00006 0.00005 -0.00001 2.04944 R24 2.62680 0.00007 -0.00039 0.00036 -0.00003 2.62677 R25 2.04735 -0.00003 -0.00011 0.00004 -0.00007 2.04728 R26 2.63788 -0.00005 -0.00016 0.00001 -0.00015 2.63773 R27 2.04735 -0.00003 -0.00011 0.00004 -0.00007 2.04728 R28 2.04945 -0.00001 -0.00006 0.00005 -0.00001 2.04944 R29 2.90881 -0.00011 -0.00067 0.00044 -0.00024 2.90858 R30 2.86704 0.00007 -0.00030 0.00053 0.00023 2.86727 R31 2.06193 -0.00010 -0.00022 -0.00014 -0.00036 2.06157 R32 2.86704 0.00007 -0.00030 0.00053 0.00023 2.86727 R33 2.06193 -0.00010 -0.00022 -0.00014 -0.00036 2.06157 R34 2.24820 0.00021 0.00008 0.00019 0.00027 2.24847 R35 2.62750 -0.00054 -0.00014 -0.00110 -0.00125 2.62626 R36 2.62750 -0.00054 -0.00014 -0.00110 -0.00125 2.62626 R37 2.24820 0.00021 0.00008 0.00019 0.00027 2.24847 A1 1.87907 -0.00004 0.00023 -0.00043 -0.00020 1.87887 A2 1.86959 0.00002 0.00019 -0.00009 0.00010 1.86969 A3 1.96711 0.00001 0.00012 0.00024 0.00036 1.96747 A4 1.83652 -0.00006 -0.00024 -0.00028 -0.00052 1.83599 A5 1.97274 0.00005 0.00004 0.00030 0.00034 1.97307 A6 1.93125 0.00001 -0.00034 0.00021 -0.00013 1.93112 A7 1.97741 0.00003 -0.00005 0.00032 0.00027 1.97768 A8 2.20607 -0.00007 0.00012 -0.00047 -0.00035 2.20572 A9 2.09964 0.00003 -0.00007 0.00015 0.00008 2.09972 A10 2.09964 0.00003 -0.00007 0.00015 0.00008 2.09972 A11 1.97741 0.00003 -0.00005 0.00032 0.00027 1.97768 A12 2.20607 -0.00007 0.00012 -0.00047 -0.00035 2.20572 A13 2.08282 -0.00003 0.00012 -0.00023 -0.00011 2.08271 A14 2.10028 0.00002 -0.00004 0.00012 0.00008 2.10036 A15 2.10007 0.00002 -0.00008 0.00011 0.00003 2.10010 A16 2.10069 0.00000 -0.00006 0.00008 0.00003 2.10071 A17 2.09007 -0.00004 -0.00000 -0.00030 -0.00031 2.08976 A18 2.09242 0.00004 0.00006 0.00022 0.00028 2.09270 A19 2.10069 0.00000 -0.00006 0.00008 0.00003 2.10071 A20 2.09242 0.00004 0.00006 0.00022 0.00028 2.09270 A21 2.09007 -0.00004 -0.00000 -0.00030 -0.00031 2.08976 A22 2.08282 -0.00003 0.00012 -0.00023 -0.00011 2.08271 A23 2.10028 0.00002 -0.00004 0.00012 0.00008 2.10036 A24 2.10007 0.00002 -0.00008 0.00011 0.00003 2.10010 A25 1.87907 -0.00004 0.00023 -0.00043 -0.00020 1.87887 A26 1.96711 0.00001 0.00012 0.00024 0.00036 1.96747 A27 1.86959 0.00002 0.00019 -0.00009 0.00010 1.86969 A28 1.97274 0.00005 0.00004 0.00030 0.00034 1.97307 A29 1.83652 -0.00006 -0.00024 -0.00028 -0.00052 1.83599 A30 1.93125 0.00001 -0.00034 0.00021 -0.00013 1.93112 A31 1.97690 0.00002 -0.00006 0.00029 0.00024 1.97713 A32 2.20708 -0.00004 0.00010 -0.00038 -0.00028 2.20680 A33 2.09918 0.00002 -0.00005 0.00009 0.00004 2.09922 A34 1.97690 0.00002 -0.00006 0.00029 0.00024 1.97713 A35 2.20708 -0.00004 0.00010 -0.00038 -0.00028 2.20680 A36 2.09918 0.00002 -0.00005 0.00009 0.00004 2.09922 A37 2.08413 -0.00002 0.00008 -0.00012 -0.00004 2.08409 A38 2.10086 0.00001 -0.00002 0.00005 0.00002 2.10088 A39 2.09818 0.00001 -0.00006 0.00008 0.00002 2.09820 A40 2.09986 -0.00000 -0.00003 0.00003 0.00000 2.09986 A41 2.09047 -0.00003 -0.00003 -0.00019 -0.00022 2.09025 A42 2.09286 0.00003 0.00006 0.00015 0.00022 2.09307 A43 2.09986 -0.00000 -0.00003 0.00003 0.00000 2.09986 A44 2.09286 0.00003 0.00006 0.00015 0.00022 2.09307 A45 2.09047 -0.00003 -0.00003 -0.00019 -0.00022 2.09025 A46 2.08413 -0.00002 0.00008 -0.00012 -0.00004 2.08409 A47 2.10086 0.00001 -0.00002 0.00005 0.00002 2.10088 A48 2.09818 0.00001 -0.00006 0.00008 0.00002 2.09820 A49 1.91611 0.00001 -0.00007 0.00013 0.00006 1.91617 A50 1.97196 0.00004 -0.00088 -0.00023 -0.00110 1.97086 A51 1.90414 -0.00006 -0.00047 -0.00053 -0.00100 1.90313 A52 1.82329 -0.00010 0.00009 -0.00036 -0.00028 1.82301 A53 1.96769 0.00006 0.00082 0.00050 0.00132 1.96901 A54 1.88065 0.00006 0.00056 0.00051 0.00107 1.88173 A55 1.91611 0.00001 -0.00007 0.00013 0.00006 1.91617 A56 1.97196 0.00004 -0.00088 -0.00023 -0.00110 1.97086 A57 1.90414 -0.00006 -0.00047 -0.00053 -0.00100 1.90313 A58 1.82329 -0.00010 0.00009 -0.00036 -0.00028 1.82301 A59 1.96769 0.00006 0.00082 0.00050 0.00132 1.96901 A60 1.88065 0.00006 0.00056 0.00051 0.00107 1.88173 A61 2.24694 0.00000 -0.00028 0.00013 -0.00011 2.24684 A62 1.91681 0.00001 0.00003 0.00017 0.00019 1.91701 A63 2.11940 -0.00002 0.00018 -0.00030 -0.00008 2.11932 A64 1.94441 0.00017 -0.00007 0.00037 0.00026 1.94466 A65 1.91681 0.00001 0.00003 0.00017 0.00019 1.91701 A66 2.24694 0.00000 -0.00028 0.00013 -0.00011 2.24684 A67 2.11940 -0.00002 0.00018 -0.00030 -0.00008 2.11932 D1 0.94160 -0.00003 -0.00007 -0.00027 -0.00034 0.94126 D2 -2.21238 -0.00004 -0.00023 -0.00030 -0.00053 -2.21291 D3 -1.02598 0.00005 0.00001 0.00030 0.00031 -1.02567 D4 2.10323 0.00004 -0.00015 0.00027 0.00012 2.10335 D5 3.12904 0.00002 0.00024 -0.00005 0.00019 3.12923 D6 -0.02494 0.00001 0.00008 -0.00008 -0.00000 -0.02494 D7 -0.94130 0.00003 0.00007 0.00029 0.00036 -0.94094 D8 2.20840 0.00003 0.00037 0.00055 0.00092 2.20932 D9 1.04848 0.00001 0.00027 -0.00014 0.00014 1.04861 D10 -2.08501 0.00001 0.00057 0.00013 0.00070 -2.08432 D11 -3.12538 0.00001 -0.00028 0.00010 -0.00018 -3.12556 D12 0.02431 0.00001 0.00001 0.00037 0.00038 0.02469 D13 0.98771 -0.00006 -0.00001 -0.00041 -0.00042 0.98729 D14 -1.03977 0.00004 0.00047 0.00009 0.00056 -1.03921 D15 -3.13115 -0.00002 0.00065 -0.00005 0.00060 -3.13055 D16 -1.00867 0.00000 -0.00025 0.00025 0.00000 -1.00867 D17 -3.03615 0.00010 0.00023 0.00075 0.00098 -3.03517 D18 1.15565 0.00004 0.00041 0.00061 0.00102 1.15668 D19 3.13819 -0.00003 0.00005 -0.00005 -0.00000 3.13819 D20 1.11071 0.00007 0.00052 0.00045 0.00098 1.11169 D21 -0.98067 0.00001 0.00071 0.00031 0.00102 -0.97965 D22 3.13005 -0.00001 -0.00015 -0.00003 -0.00018 3.12987 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -3.13005 0.00001 0.00015 0.00003 0.00018 -3.12987 D26 -3.13754 0.00001 0.00011 0.00018 0.00029 -3.13724 D27 0.00072 0.00001 0.00024 0.00024 0.00048 0.00120 D28 -0.00912 0.00000 -0.00006 0.00015 0.00009 -0.00903 D29 3.12914 0.00001 0.00007 0.00021 0.00028 3.12942 D30 0.00912 -0.00000 0.00006 -0.00015 -0.00009 0.00903 D31 -3.12914 -0.00001 -0.00007 -0.00021 -0.00028 -3.12942 D32 3.13754 -0.00001 -0.00011 -0.00018 -0.00029 3.13724 D33 -0.00072 -0.00001 -0.00024 -0.00024 -0.00048 -0.00120 D34 -0.94160 0.00003 0.00007 0.00027 0.00034 -0.94126 D35 -3.12904 -0.00002 -0.00024 0.00005 -0.00019 -3.12923 D36 1.02598 -0.00005 -0.00001 -0.00030 -0.00031 1.02567 D37 2.21238 0.00004 0.00023 0.00030 0.00053 2.21291 D38 0.02494 -0.00001 -0.00008 0.00008 0.00000 0.02494 D39 -2.10323 -0.00004 0.00015 -0.00027 -0.00012 -2.10335 D40 -0.00912 0.00000 -0.00006 0.00015 0.00009 -0.00903 D41 3.13710 0.00000 -0.00008 0.00025 0.00017 3.13727 D42 3.12913 0.00001 0.00007 0.00021 0.00028 3.12941 D43 -0.00783 0.00001 0.00005 0.00032 0.00036 -0.00747 D44 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D45 -3.13696 0.00000 -0.00002 0.00011 0.00008 -3.13687 D46 3.13696 -0.00000 0.00002 -0.00011 -0.00008 3.13687 D47 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 0.00912 -0.00000 0.00006 -0.00015 -0.00009 0.00903 D49 -3.12913 -0.00001 -0.00007 -0.00021 -0.00028 -3.12941 D50 -3.13710 -0.00000 0.00008 -0.00025 -0.00017 -3.13727 D51 0.00783 -0.00001 -0.00005 -0.00032 -0.00036 0.00747 D52 0.94130 -0.00003 -0.00007 -0.00029 -0.00036 0.94094 D53 -2.20840 -0.00003 -0.00037 -0.00055 -0.00092 -2.20932 D54 3.12538 -0.00001 0.00028 -0.00010 0.00018 3.12556 D55 -0.02431 -0.00001 -0.00001 -0.00037 -0.00038 -0.02469 D56 -1.04848 -0.00001 -0.00027 0.00014 -0.00014 -1.04861 D57 2.08501 -0.00001 -0.00057 -0.00013 -0.00070 2.08432 D58 -0.98771 0.00006 0.00001 0.00041 0.00042 -0.98729 D59 1.03977 -0.00004 -0.00047 -0.00009 -0.00056 1.03921 D60 3.13115 0.00002 -0.00065 0.00005 -0.00060 3.13055 D61 1.00867 -0.00000 0.00025 -0.00025 -0.00000 1.00867 D62 3.03615 -0.00010 -0.00023 -0.00075 -0.00098 3.03517 D63 -1.15565 -0.00004 -0.00041 -0.00061 -0.00102 -1.15668 D64 -3.13819 0.00003 -0.00005 0.00005 0.00000 -3.13819 D65 -1.11071 -0.00007 -0.00052 -0.00045 -0.00098 -1.11169 D66 0.98067 -0.00001 -0.00071 -0.00031 -0.00102 0.97965 D67 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D68 3.13405 0.00000 -0.00028 -0.00025 -0.00052 3.13352 D69 -3.13405 -0.00000 0.00028 0.00025 0.00052 -3.13352 D70 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -3.13858 0.00000 0.00014 0.00051 0.00065 -3.13794 D72 0.00906 -0.00000 0.00026 0.00023 0.00049 0.00956 D73 -0.00561 0.00001 -0.00018 0.00023 0.00005 -0.00556 D74 -3.14115 0.00000 -0.00005 -0.00005 -0.00010 -3.14125 D75 3.13858 -0.00000 -0.00014 -0.00051 -0.00065 3.13794 D76 -0.00906 0.00000 -0.00026 -0.00023 -0.00049 -0.00956 D77 0.00561 -0.00001 0.00018 -0.00023 -0.00005 0.00556 D78 3.14115 -0.00000 0.00005 0.00005 0.00010 3.14125 D79 -0.00561 0.00001 -0.00018 0.00023 0.00005 -0.00556 D80 3.13394 0.00000 -0.00007 0.00014 0.00006 3.13401 D81 -3.14116 0.00000 -0.00005 -0.00005 -0.00010 -3.14126 D82 -0.00161 -0.00000 0.00005 -0.00014 -0.00009 -0.00170 D83 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D84 3.13955 -0.00000 0.00010 -0.00009 0.00001 3.13956 D85 -3.13955 0.00000 -0.00010 0.00009 -0.00001 -3.13956 D86 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D87 0.00561 -0.00001 0.00018 -0.00023 -0.00005 0.00556 D88 3.14116 -0.00000 0.00005 0.00005 0.00010 3.14126 D89 -3.13394 -0.00000 0.00007 -0.00014 -0.00006 -3.13401 D90 0.00161 0.00000 -0.00005 0.00014 0.00009 0.00170 D91 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D92 2.11927 -0.00001 -0.00103 -0.00041 -0.00144 2.11784 D93 -2.12681 0.00003 0.00010 0.00024 0.00034 -2.12647 D94 -2.11927 0.00001 0.00103 0.00041 0.00144 -2.11784 D95 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D96 2.03710 0.00003 0.00113 0.00065 0.00177 2.03888 D97 2.12681 -0.00003 -0.00010 -0.00024 -0.00034 2.12647 D98 -2.03710 -0.00003 -0.00113 -0.00065 -0.00177 -2.03888 D99 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D100 -2.09174 0.00006 0.00382 0.00003 0.00386 -2.08788 D101 1.05775 0.00000 0.00296 -0.00021 0.00275 1.06049 D102 -0.00981 0.00002 0.00332 -0.00015 0.00317 -0.00665 D103 3.13967 -0.00003 0.00246 -0.00040 0.00206 -3.14146 D104 2.08664 0.00007 0.00458 0.00049 0.00507 2.09170 D105 -1.04707 0.00001 0.00372 0.00024 0.00396 -1.04311 D106 -1.05775 -0.00000 -0.00296 0.00021 -0.00275 -1.06049 D107 2.09174 -0.00006 -0.00382 -0.00003 -0.00386 2.08788 D108 -3.13967 0.00003 -0.00246 0.00040 -0.00206 3.14146 D109 0.00981 -0.00002 -0.00332 0.00015 -0.00317 0.00665 D110 1.04707 -0.00001 -0.00372 -0.00024 -0.00396 1.04311 D111 -2.08664 -0.00007 -0.00458 -0.00049 -0.00507 -2.09170 D112 -0.01687 0.00004 0.00571 -0.00027 0.00544 -0.01142 D113 3.13194 -0.00001 0.00493 -0.00050 0.00442 3.13636 D114 0.01687 -0.00004 -0.00571 0.00027 -0.00544 0.01142 D115 -3.13194 0.00001 -0.00493 0.00050 -0.00442 -3.13636 Item Value Threshold Converged? Maximum Force 0.000537 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.007884 0.001800 NO RMS Displacement 0.000932 0.001200 YES Predicted change in Energy=-2.657583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002372 -0.017131 0.018776 2 6 0 -0.040105 0.003652 1.534946 3 6 0 1.232021 0.003652 2.121149 4 6 0 1.366697 0.035556 3.501213 5 6 0 0.223004 0.056643 4.298873 6 6 0 -1.040033 0.056643 3.716858 7 6 0 -1.176716 0.035556 2.329194 8 1 0 -2.161433 0.046961 1.875899 9 1 0 -1.923435 0.077532 4.343511 10 1 0 0.320574 0.077532 5.377564 11 1 0 2.351058 0.046961 3.955281 12 6 0 2.360084 -0.017131 1.107410 13 6 0 2.125817 -1.197487 0.182268 14 6 0 0.853116 -1.197487 -0.404199 15 6 0 0.488492 -2.205720 -1.282806 16 6 0 1.397824 -3.224230 -1.572778 17 6 0 2.660263 -3.224230 -0.991039 18 6 0 3.030622 -2.205720 -0.111378 19 1 0 4.015885 -2.207414 0.341864 20 1 0 3.360418 -4.018887 -1.219089 21 1 0 1.116295 -4.018887 -2.253194 22 1 0 -0.496184 -2.207414 -1.737323 23 1 0 3.344085 -0.029381 1.573252 24 6 0 2.192018 1.253560 0.203269 25 6 0 0.794140 1.253560 -0.440881 26 6 0 0.160819 2.549909 0.028760 27 8 0 -0.920545 2.981692 -0.216060 28 8 0 1.052629 3.244752 0.837021 29 6 0 2.246470 2.549909 0.989840 30 8 0 3.135142 2.981692 1.652823 31 1 0 0.830680 1.275679 -1.530978 32 1 0 2.996960 1.275679 -0.532744 33 1 0 -0.995806 -0.029381 -0.426594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516781 0.000000 3 C 2.438058 1.400692 0.000000 4 C 3.742257 2.417915 1.386986 0.000000 5 C 4.286661 2.776928 2.400709 1.394539 0.000000 6 C 3.841613 2.400709 2.776928 2.416464 1.390685 7 C 2.592275 1.386986 2.417915 2.800460 2.416464 8 H 2.848606 2.148990 3.402581 3.884517 3.399476 9 H 4.733157 3.382371 3.860215 3.396498 2.147006 10 H 5.369344 3.860215 3.382371 2.148680 1.083296 11 H 4.586808 3.402581 2.148990 1.084101 2.155635 12 C 2.601215 2.438058 1.516781 2.592275 3.841613 13 C 2.439090 2.822001 2.449666 3.621056 4.705313 14 C 1.517896 2.449666 2.822001 4.127518 4.908031 15 C 2.593257 3.619456 4.125660 5.355502 6.028591 16 C 3.844356 4.705827 4.908341 6.030966 6.827929 17 C 4.288920 4.908341 4.705827 5.699109 6.684873 18 C 3.742447 4.125660 3.619456 4.565389 5.696605 19 H 4.587822 4.771091 3.975495 4.693676 5.930414 20 H 5.371659 5.943827 5.645182 6.534116 7.543289 21 H 4.735749 5.645182 5.943827 7.043749 7.767721 22 H 2.850451 3.975495 4.771091 5.995289 6.486821 23 H 3.689894 3.384568 2.182222 2.762483 4.144581 24 C 2.542448 2.884096 2.482364 3.611250 4.699319 25 C 1.568558 2.482364 2.884096 4.165508 4.921796 26 C 2.572242 2.965197 3.465400 4.453543 4.945110 27 O 3.145016 3.565097 4.354860 5.265862 5.499840 28 O 3.524547 3.490831 3.490831 4.182762 4.778780 29 C 3.548232 3.465400 2.965197 3.661007 4.610910 30 O 4.637568 4.354860 3.565097 3.901751 4.902860 31 H 2.183363 3.431648 3.888079 5.210390 5.986859 32 H 3.312329 3.888079 3.431648 4.524210 5.703105 33 H 1.088768 2.182222 3.384568 4.584027 4.880875 6 7 8 9 10 6 C 0.000000 7 C 1.394539 0.000000 8 H 2.155635 1.084101 0.000000 9 H 1.083296 2.148680 2.479251 0.000000 10 H 2.147006 3.396498 4.292196 2.470798 0.000000 11 H 3.399476 3.884517 4.968541 4.292196 2.479251 12 C 4.286661 3.742257 4.586808 5.369344 4.733157 13 C 4.908031 4.127518 4.774678 5.944582 5.645854 14 C 4.705313 3.621056 3.979322 5.645854 5.944582 15 C 5.696605 4.565389 4.698307 6.533458 7.042866 16 C 6.684873 5.699109 5.938213 7.545520 7.769772 17 C 6.827929 6.030966 6.493749 7.769772 7.545520 18 C 6.028591 5.355502 5.998440 7.042866 6.533458 19 H 6.486821 5.995289 6.752387 7.517292 6.650908 20 H 7.767721 7.043749 7.523358 8.697257 8.338892 21 H 7.543289 6.534116 6.657629 8.338892 8.697257 22 H 5.930414 4.693676 4.572815 6.650908 7.517292 23 H 4.880875 4.584027 5.514359 5.952523 4.860641 24 C 4.921796 4.165508 4.817273 5.954965 5.626604 25 C 4.699319 3.611250 3.944461 5.626604 5.954965 26 C 4.610910 3.661007 3.881949 5.392017 5.894733 27 O 4.902860 3.901751 3.811659 5.498147 6.423640 28 O 4.778780 4.182762 4.651379 5.584238 5.584238 29 C 4.945110 4.453543 5.145820 5.894733 5.392017 30 O 5.499840 5.265862 6.059382 6.423640 5.498147 31 H 5.703105 4.524210 4.697798 6.597752 7.030200 32 H 5.986859 5.210390 5.824117 7.030200 6.597752 33 H 4.144581 2.762483 2.581858 4.860641 5.952523 11 12 13 14 15 11 H 0.000000 12 C 2.848606 0.000000 13 C 3.979322 1.517896 0.000000 14 C 4.774678 2.439090 1.401325 0.000000 15 C 5.998440 3.742447 2.417397 1.386158 0.000000 16 C 6.493749 4.288920 2.778102 2.402076 1.395827 17 C 5.938213 3.844356 2.402076 2.778102 2.416420 18 C 4.698307 2.593257 1.386158 2.417397 2.799048 19 H 4.572815 2.850451 2.148902 3.402891 3.883563 20 H 6.657629 4.735749 3.383539 3.861464 3.396999 21 H 7.523358 5.371659 3.861464 3.383539 2.150201 22 H 6.752387 4.587822 3.402891 2.148902 1.084515 23 H 2.581858 1.088768 2.187118 3.388173 4.587802 24 C 3.944461 1.568558 2.452032 2.858201 4.132438 25 C 4.817273 2.542448 2.858201 2.452032 3.573357 26 C 5.145820 3.548232 4.234119 3.835324 4.944045 27 O 6.059382 4.637568 5.186957 4.543876 5.480198 28 O 4.651379 3.524547 4.616701 4.616701 5.875335 29 C 3.881949 2.572242 3.835324 4.234119 5.556205 30 O 3.811659 3.145016 4.543876 5.186957 6.521649 31 H 5.824117 3.312329 3.275537 2.717846 3.506967 32 H 4.697798 2.183363 2.717846 3.275537 4.356047 33 H 5.514359 3.689894 3.388173 2.187118 2.769961 16 17 18 19 20 16 C 0.000000 17 C 1.390027 0.000000 18 C 2.416420 1.395827 0.000000 19 H 3.399119 2.155981 1.084515 0.000000 20 H 2.146708 1.083376 2.150201 2.479445 0.000000 21 H 1.083376 2.146708 3.396999 4.292247 2.470923 22 H 2.155981 3.399119 3.883563 4.968076 4.292247 23 H 4.887995 4.153343 2.769961 2.590648 4.869660 24 C 4.882181 4.657921 3.573357 3.914593 5.584529 25 C 4.657921 4.882181 4.132438 4.792772 5.915242 26 C 6.118479 6.374001 5.556205 6.131206 7.412398 27 O 6.762320 7.206680 6.521649 7.183761 8.266850 28 O 6.911875 6.911875 5.875335 6.225125 7.893918 29 C 6.374001 6.118479 4.944045 5.116915 7.019212 30 O 7.206680 6.762320 5.480198 5.424125 7.570121 31 H 4.535700 4.887544 4.356047 5.077893 5.876162 32 H 4.887544 4.535700 3.506967 3.732972 5.351224 33 H 4.153343 4.887995 4.587802 5.518278 5.959941 21 22 23 24 25 21 H 0.000000 22 H 2.479445 0.000000 23 H 5.959941 5.518278 0.000000 24 C 5.915242 4.792772 2.202283 0.000000 25 C 5.584529 3.914593 3.493550 1.539153 0.000000 26 C 7.019212 5.116915 4.378513 2.415935 1.517293 27 O 7.570121 5.424125 5.518629 3.584735 2.444816 28 O 7.893918 6.225125 4.063589 2.380062 2.380062 29 C 7.412398 6.131206 2.863192 1.517293 2.415935 30 O 8.266850 7.183761 3.019362 2.444816 3.584735 31 H 5.351224 3.732972 4.201979 2.204845 1.090933 32 H 5.876162 5.077893 2.501779 1.090933 2.204845 33 H 4.869660 2.590648 4.778497 3.493550 2.202283 26 27 28 29 30 26 C 0.000000 27 O 1.189840 0.000000 28 O 1.389755 2.252020 0.000000 29 C 2.296435 3.416228 1.389755 0.000000 30 O 3.416228 4.465570 2.252020 1.189840 0.000000 31 H 2.122536 2.776018 3.087707 3.159533 4.284578 32 H 3.159533 4.284578 3.087707 2.122536 2.776018 33 H 2.863192 3.019362 4.063589 4.378513 5.518629 31 32 33 31 H 0.000000 32 H 2.385213 0.000000 33 H 2.501779 4.201979 0.000000 Stoichiometry C18H12O3 Framework group CS[SG(O),X(C18H12O2)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118442 0.354339 1.300608 2 6 0 -1.037858 -0.422373 0.700346 3 6 0 -1.037858 -0.422373 -0.700346 4 6 0 -2.023976 -1.101686 -1.400230 5 6 0 -3.021074 -1.775235 -0.695343 6 6 0 -3.021074 -1.775235 0.695343 7 6 0 -2.023976 -1.101686 1.400230 8 1 0 -2.018116 -1.111479 2.484271 9 1 0 -3.796754 -2.304564 1.235399 10 1 0 -3.796754 -2.304564 -1.235399 11 1 0 -2.018116 -1.111479 -2.484271 12 6 0 0.118442 0.354339 -1.300608 13 6 0 0.097161 1.748477 -0.700663 14 6 0 0.097161 1.748477 0.700663 15 6 0 0.088549 2.945537 1.399524 16 6 0 0.073124 4.150426 0.695013 17 6 0 0.073124 4.150426 -0.695013 18 6 0 0.088549 2.945537 -1.399524 19 1 0 0.088214 2.947340 -2.484038 20 1 0 0.059197 5.089269 -1.235462 21 1 0 0.059197 5.089269 1.235462 22 1 0 0.088214 2.947340 2.484038 23 1 0 0.102315 0.358465 -2.389249 24 6 0 1.440600 -0.301616 -0.769576 25 6 0 1.440600 -0.301616 0.769576 26 6 0 1.567531 -1.765412 1.148218 27 8 0 1.609925 -2.252892 2.232785 28 8 0 1.643821 -2.544638 0.000000 29 6 0 1.567531 -1.765412 -1.148218 30 8 0 1.609925 -2.252892 -2.232785 31 1 0 2.295463 0.227903 1.192606 32 1 0 2.295463 0.227903 -1.192606 33 1 0 0.102315 0.358465 2.389249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4776706 0.3033535 0.2717561 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 347 symmetry adapted cartesian basis functions of A' symmetry. There are 334 symmetry adapted cartesian basis functions of A" symmetry. There are 325 symmetry adapted basis functions of A' symmetry. There are 314 symmetry adapted basis functions of A" symmetry. 639 basis functions, 978 primitive gaussians, 681 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1644.7986115778 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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= 639 RedAO= T EigKep= 1.14D-06 NBF= 325 314 NBsUse= 635 1.00D-06 EigRej= 8.25D-07 NBFU= 325 310 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199566/Gau-601305.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000249 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -919.109137697 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0040 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 -0.000064687 -0.000039638 0.000045353 2 6 0.000122744 -0.000000331 -0.000029375 3 6 -0.000057416 -0.000000331 -0.000112394 4 6 0.000042092 0.000010653 0.000080723 5 6 0.000043067 -0.000006146 0.000055375 6 6 -0.000070076 -0.000006146 0.000003238 7 6 -0.000088712 0.000010653 0.000020447 8 1 0.000013740 -0.000006119 0.000004126 9 1 0.000002805 0.000004081 -0.000002773 10 1 0.000000285 0.000004081 -0.000003934 11 1 -0.000012063 -0.000006119 -0.000007764 12 6 0.000007550 -0.000039638 0.000078640 13 6 -0.000145197 0.000061388 -0.000032229 14 6 0.000118835 0.000061388 0.000089438 15 6 -0.000041304 -0.000067610 -0.000076654 16 6 -0.000077552 -0.000012938 -0.000045457 17 6 0.000084941 -0.000012938 0.000029421 18 6 0.000085107 -0.000067610 -0.000018404 19 1 -0.000012181 0.000002457 -0.000001282 20 1 -0.000003860 0.000003095 0.000000814 21 1 0.000001889 0.000003095 0.000003463 22 1 0.000008889 0.000002457 0.000008427 23 1 -0.000019288 0.000005830 -0.000013473 24 6 0.000030496 0.000025681 -0.000079699 25 6 0.000040773 0.000025681 -0.000074963 26 6 0.000200361 0.000192271 0.000194591 27 8 -0.000073470 0.000001408 -0.000019313 28 8 0.000069845 -0.000326376 -0.000151572 29 6 -0.000278101 0.000192271 -0.000025887 30 8 0.000062415 0.000001408 0.000043304 31 1 -0.000004802 -0.000010893 0.000017128 32 1 -0.000009900 -0.000010893 0.000014779 33 1 0.000022773 0.000005830 0.000005909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326376 RMS 0.000075311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232018 RMS 0.000031995 Search for a local minimum. Step number 7 out of a maximum of 198 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 3 4 5 6 7 DE= -3.20D-06 DEPred=-2.66D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.0846D+00 5.2245D-02 Trust test= 1.21D+00 RLast= 1.74D-02 DXMaxT set to 6.45D-01 ITU= 1 1 1 -1 1 1 0 Eigenvalues --- 0.00475 0.00701 0.00938 0.01547 0.01577 Eigenvalues --- 0.01825 0.01935 0.02044 0.02256 0.02762 Eigenvalues --- 0.02840 0.02840 0.02842 0.02844 0.02844 Eigenvalues --- 0.02845 0.02852 0.02856 0.02857 0.02857 Eigenvalues --- 0.02857 0.02861 0.03393 0.03816 0.04178 Eigenvalues --- 0.04811 0.04918 0.05179 0.05306 0.05407 Eigenvalues --- 0.05694 0.06666 0.08157 0.08806 0.09558 Eigenvalues --- 0.09778 0.11913 0.15977 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16061 0.20299 0.21647 0.22000 0.22000 Eigenvalues --- 0.22623 0.22758 0.24192 0.24506 0.24594 Eigenvalues --- 0.24615 0.24891 0.24999 0.26072 0.28506 Eigenvalues --- 0.28888 0.29297 0.29643 0.29955 0.30810 Eigenvalues --- 0.31854 0.31905 0.32001 0.32476 0.33264 Eigenvalues --- 0.33266 0.33267 0.33343 0.33366 0.33366 Eigenvalues --- 0.33367 0.34612 0.37856 0.44152 0.48289 Eigenvalues --- 0.50643 0.50667 0.50718 0.53447 0.54164 Eigenvalues --- 0.56305 0.56544 0.56763 0.56765 0.56815 Eigenvalues --- 0.60301 0.97412 0.99071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-6.91358163D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27644 -0.25081 -0.05388 0.00917 0.01908 Iteration 1 RMS(Cart)= 0.00024449 RMS(Int)= 0.00000789 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000789 ClnCor: largest displacement from symmetrization is 1.29D-08 for atom 22. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86630 0.00000 0.00011 -0.00012 -0.00001 2.86629 R2 2.86841 0.00003 0.00015 -0.00004 0.00011 2.86852 R3 2.96414 0.00006 0.00027 0.00012 0.00039 2.96454 R4 2.05747 -0.00002 -0.00021 0.00013 -0.00008 2.05739 R5 2.64692 -0.00005 -0.00020 -0.00000 -0.00020 2.64672 R6 2.62102 0.00010 -0.00006 0.00022 0.00016 2.62118 R7 2.62102 0.00010 -0.00006 0.00022 0.00016 2.62118 R8 2.86630 0.00000 0.00011 -0.00012 -0.00001 2.86629 R9 2.63530 0.00003 -0.00009 0.00011 0.00002 2.63532 R10 2.04865 -0.00001 -0.00008 0.00003 -0.00004 2.04861 R11 2.62801 0.00007 -0.00004 0.00016 0.00013 2.62814 R12 2.04713 -0.00000 -0.00012 0.00011 -0.00001 2.04712 R13 2.63530 0.00003 -0.00009 0.00011 0.00002 2.63532 R14 2.04713 -0.00000 -0.00012 0.00011 -0.00001 2.04712 R15 2.04865 -0.00001 -0.00008 0.00003 -0.00004 2.04861 R16 2.86841 0.00003 0.00015 -0.00004 0.00011 2.86852 R17 2.05747 -0.00002 -0.00021 0.00013 -0.00008 2.05739 R18 2.96414 0.00006 0.00027 0.00012 0.00039 2.96454 R19 2.64812 -0.00007 -0.00020 -0.00005 -0.00025 2.64787 R20 2.61946 0.00011 -0.00003 0.00022 0.00020 2.61966 R21 2.61946 0.00011 -0.00003 0.00022 0.00020 2.61966 R22 2.63773 0.00001 -0.00011 0.00008 -0.00002 2.63771 R23 2.04944 -0.00001 -0.00007 0.00004 -0.00003 2.04940 R24 2.62677 0.00009 -0.00002 0.00019 0.00017 2.62694 R25 2.04728 -0.00000 -0.00011 0.00010 -0.00001 2.04727 R26 2.63773 0.00001 -0.00011 0.00008 -0.00002 2.63771 R27 2.04728 -0.00000 -0.00011 0.00010 -0.00001 2.04727 R28 2.04944 -0.00001 -0.00007 0.00004 -0.00003 2.04940 R29 2.90858 -0.00005 -0.00002 0.00002 0.00001 2.90859 R30 2.86727 0.00003 0.00007 0.00010 0.00017 2.86743 R31 2.06157 -0.00002 -0.00020 0.00011 -0.00008 2.06148 R32 2.86727 0.00003 0.00007 0.00010 0.00017 2.86743 R33 2.06157 -0.00002 -0.00020 0.00011 -0.00008 2.06148 R34 2.24847 0.00007 0.00010 0.00003 0.00013 2.24860 R35 2.62626 -0.00023 -0.00055 -0.00021 -0.00075 2.62550 R36 2.62626 -0.00023 -0.00055 -0.00021 -0.00075 2.62550 R37 2.24847 0.00007 0.00010 0.00003 0.00013 2.24860 A1 1.87887 0.00000 -0.00003 0.00013 0.00009 1.87896 A2 1.86969 0.00001 0.00004 0.00005 0.00010 1.86978 A3 1.96747 -0.00000 0.00006 -0.00001 0.00005 1.96752 A4 1.83599 -0.00002 -0.00017 -0.00002 -0.00019 1.83581 A5 1.97307 0.00001 0.00006 -0.00002 0.00004 1.97311 A6 1.93112 -0.00001 0.00003 -0.00012 -0.00010 1.93102 A7 1.97768 0.00000 0.00007 -0.00004 0.00003 1.97771 A8 2.20572 -0.00001 -0.00008 0.00004 -0.00005 2.20567 A9 2.09972 0.00000 0.00002 -0.00000 0.00002 2.09974 A10 2.09972 0.00000 0.00002 -0.00000 0.00002 2.09974 A11 1.97768 0.00000 0.00007 -0.00004 0.00003 1.97771 A12 2.20572 -0.00001 -0.00008 0.00004 -0.00005 2.20567 A13 2.08271 0.00000 -0.00001 0.00001 0.00001 2.08272 A14 2.10036 -0.00000 -0.00002 -0.00000 -0.00002 2.10034 A15 2.10010 -0.00000 0.00002 -0.00001 0.00001 2.10012 A16 2.10071 -0.00001 -0.00001 -0.00001 -0.00003 2.10069 A17 2.08976 0.00000 -0.00009 0.00007 -0.00002 2.08974 A18 2.09270 0.00000 0.00010 -0.00005 0.00005 2.09275 A19 2.10071 -0.00001 -0.00001 -0.00001 -0.00003 2.10069 A20 2.09270 0.00000 0.00010 -0.00005 0.00005 2.09275 A21 2.08976 0.00000 -0.00009 0.00007 -0.00002 2.08974 A22 2.08271 0.00000 -0.00001 0.00001 0.00001 2.08272 A23 2.10036 -0.00000 -0.00002 -0.00000 -0.00002 2.10034 A24 2.10010 -0.00000 0.00002 -0.00001 0.00001 2.10012 A25 1.87887 0.00000 -0.00003 0.00013 0.00009 1.87896 A26 1.96747 -0.00000 0.00006 -0.00001 0.00005 1.96752 A27 1.86969 0.00001 0.00004 0.00005 0.00010 1.86978 A28 1.97307 0.00001 0.00006 -0.00002 0.00004 1.97311 A29 1.83599 -0.00002 -0.00017 -0.00002 -0.00019 1.83581 A30 1.93112 -0.00001 0.00003 -0.00012 -0.00010 1.93102 A31 1.97713 0.00000 0.00006 -0.00004 0.00002 1.97716 A32 2.20680 -0.00001 -0.00007 0.00003 -0.00004 2.20676 A33 2.09922 0.00001 0.00001 0.00001 0.00002 2.09924 A34 1.97713 0.00000 0.00006 -0.00004 0.00002 1.97716 A35 2.20680 -0.00001 -0.00007 0.00003 -0.00004 2.20676 A36 2.09922 0.00001 0.00001 0.00001 0.00002 2.09924 A37 2.08409 0.00000 0.00001 -0.00000 0.00000 2.08409 A38 2.10088 -0.00001 -0.00003 -0.00001 -0.00004 2.10085 A39 2.09820 0.00000 0.00002 0.00001 0.00003 2.09823 A40 2.09986 -0.00001 -0.00001 -0.00001 -0.00002 2.09984 A41 2.09025 0.00000 -0.00006 0.00006 -0.00000 2.09024 A42 2.09307 0.00000 0.00007 -0.00005 0.00003 2.09310 A43 2.09986 -0.00001 -0.00001 -0.00001 -0.00002 2.09984 A44 2.09307 0.00000 0.00007 -0.00005 0.00003 2.09310 A45 2.09025 0.00000 -0.00006 0.00006 -0.00000 2.09024 A46 2.08409 0.00000 0.00001 -0.00000 0.00000 2.08409 A47 2.10088 -0.00001 -0.00003 -0.00001 -0.00004 2.10085 A48 2.09820 0.00000 0.00002 0.00001 0.00003 2.09823 A49 1.91617 -0.00000 0.00001 -0.00007 -0.00006 1.91611 A50 1.97086 0.00002 -0.00020 0.00003 -0.00018 1.97068 A51 1.90313 -0.00001 -0.00016 0.00004 -0.00012 1.90301 A52 1.82301 -0.00003 -0.00014 -0.00001 -0.00014 1.82288 A53 1.96901 0.00001 0.00026 -0.00003 0.00023 1.96923 A54 1.88173 0.00001 0.00023 0.00004 0.00028 1.88201 A55 1.91617 -0.00000 0.00001 -0.00007 -0.00006 1.91611 A56 1.97086 0.00002 -0.00020 0.00003 -0.00018 1.97068 A57 1.90313 -0.00001 -0.00016 0.00004 -0.00012 1.90301 A58 1.82301 -0.00003 -0.00014 -0.00001 -0.00014 1.82288 A59 1.96901 0.00001 0.00026 -0.00003 0.00023 1.96923 A60 1.88173 0.00001 0.00023 0.00004 0.00028 1.88201 A61 2.24684 -0.00002 -0.00007 -0.00005 -0.00013 2.24671 A62 1.91701 -0.00002 -0.00000 -0.00011 -0.00006 1.91695 A63 2.11932 0.00004 0.00003 0.00016 0.00019 2.11951 A64 1.94466 0.00011 0.00008 0.00025 0.00039 1.94506 A65 1.91701 -0.00002 -0.00000 -0.00011 -0.00006 1.91695 A66 2.24684 -0.00002 -0.00007 -0.00005 -0.00013 2.24671 A67 2.11932 0.00004 0.00003 0.00016 0.00019 2.11951 D1 0.94126 -0.00001 -0.00010 -0.00002 -0.00012 0.94114 D2 -2.21291 -0.00001 -0.00014 0.00000 -0.00014 -2.21305 D3 -1.02567 0.00001 0.00009 -0.00008 0.00001 -1.02566 D4 2.10335 0.00000 0.00005 -0.00006 -0.00001 2.10334 D5 3.12923 0.00001 -0.00001 0.00005 0.00003 3.12926 D6 -0.02494 0.00000 -0.00005 0.00007 0.00001 -0.02493 D7 -0.94094 0.00001 0.00011 0.00002 0.00012 -0.94081 D8 2.20932 0.00000 0.00022 0.00010 0.00032 2.20963 D9 1.04861 0.00002 0.00006 0.00013 0.00018 1.04880 D10 -2.08432 0.00001 0.00017 0.00020 0.00038 -2.08394 D11 -3.12556 0.00000 0.00001 -0.00005 -0.00004 -3.12560 D12 0.02469 -0.00000 0.00013 0.00003 0.00015 0.02485 D13 0.98729 -0.00001 -0.00012 0.00006 -0.00006 0.98723 D14 -1.03921 0.00002 0.00017 0.00010 0.00026 -1.03895 D15 -3.13055 0.00000 0.00011 -0.00000 0.00010 -3.13044 D16 -1.00867 -0.00001 -0.00002 -0.00010 -0.00012 -1.00879 D17 -3.03517 0.00002 0.00027 -0.00006 0.00020 -3.03497 D18 1.15668 -0.00000 0.00021 -0.00016 0.00004 1.15672 D19 3.13819 -0.00001 0.00000 0.00000 0.00001 3.13819 D20 1.11169 0.00002 0.00029 0.00004 0.00032 1.11201 D21 -0.97965 0.00000 0.00022 -0.00006 0.00017 -0.97948 D22 3.12987 -0.00000 -0.00004 0.00002 -0.00002 3.12985 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -3.12987 0.00000 0.00004 -0.00002 0.00002 -3.12985 D26 -3.13724 0.00000 0.00004 -0.00000 0.00003 -3.13721 D27 0.00120 0.00000 0.00015 -0.00001 0.00014 0.00135 D28 -0.00903 -0.00000 -0.00001 0.00002 0.00001 -0.00901 D29 3.12942 0.00000 0.00011 0.00001 0.00012 3.12954 D30 0.00903 0.00000 0.00001 -0.00002 -0.00001 0.00901 D31 -3.12942 -0.00000 -0.00011 -0.00001 -0.00012 -3.12954 D32 3.13724 -0.00000 -0.00004 0.00000 -0.00003 3.13721 D33 -0.00120 -0.00000 -0.00015 0.00001 -0.00014 -0.00135 D34 -0.94126 0.00001 0.00010 0.00002 0.00012 -0.94114 D35 -3.12923 -0.00001 0.00001 -0.00005 -0.00003 -3.12926 D36 1.02567 -0.00001 -0.00009 0.00008 -0.00001 1.02566 D37 2.21291 0.00001 0.00014 -0.00000 0.00014 2.21305 D38 0.02494 -0.00000 0.00005 -0.00007 -0.00001 0.02493 D39 -2.10335 -0.00000 -0.00005 0.00006 0.00001 -2.10334 D40 -0.00903 -0.00000 -0.00001 0.00002 0.00001 -0.00902 D41 3.13727 0.00000 0.00005 0.00005 0.00010 3.13737 D42 3.12941 0.00000 0.00011 0.00001 0.00012 3.12954 D43 -0.00747 0.00000 0.00017 0.00004 0.00021 -0.00726 D44 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D45 -3.13687 0.00000 0.00006 0.00003 0.00008 -3.13679 D46 3.13687 -0.00000 -0.00006 -0.00003 -0.00008 3.13679 D47 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D48 0.00903 0.00000 0.00001 -0.00002 -0.00001 0.00902 D49 -3.12941 -0.00000 -0.00011 -0.00001 -0.00012 -3.12954 D50 -3.13727 -0.00000 -0.00005 -0.00005 -0.00010 -3.13737 D51 0.00747 -0.00000 -0.00017 -0.00004 -0.00021 0.00726 D52 0.94094 -0.00001 -0.00011 -0.00002 -0.00012 0.94081 D53 -2.20932 -0.00000 -0.00022 -0.00010 -0.00032 -2.20963 D54 3.12556 -0.00000 -0.00001 0.00005 0.00004 3.12560 D55 -0.02469 0.00000 -0.00013 -0.00003 -0.00015 -0.02485 D56 -1.04861 -0.00002 -0.00006 -0.00013 -0.00018 -1.04880 D57 2.08432 -0.00001 -0.00017 -0.00020 -0.00038 2.08394 D58 -0.98729 0.00001 0.00012 -0.00006 0.00006 -0.98723 D59 1.03921 -0.00002 -0.00017 -0.00010 -0.00026 1.03895 D60 3.13055 -0.00000 -0.00011 0.00000 -0.00010 3.13044 D61 1.00867 0.00001 0.00002 0.00010 0.00012 1.00879 D62 3.03517 -0.00002 -0.00027 0.00006 -0.00020 3.03497 D63 -1.15668 0.00000 -0.00021 0.00016 -0.00004 -1.15672 D64 -3.13819 0.00001 -0.00000 -0.00000 -0.00001 -3.13819 D65 -1.11169 -0.00002 -0.00029 -0.00004 -0.00032 -1.11201 D66 0.97965 -0.00000 -0.00022 0.00006 -0.00017 0.97948 D67 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.13352 0.00000 -0.00011 -0.00007 -0.00018 3.13335 D69 -3.13352 -0.00000 0.00011 0.00007 0.00018 -3.13335 D70 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D71 -3.13794 -0.00000 0.00008 0.00009 0.00017 -3.13777 D72 0.00956 -0.00000 0.00009 0.00011 0.00019 0.00975 D73 -0.00556 0.00000 -0.00004 0.00000 -0.00003 -0.00559 D74 -3.14125 0.00000 -0.00003 0.00002 -0.00001 -3.14126 D75 3.13794 0.00000 -0.00008 -0.00009 -0.00017 3.13777 D76 -0.00956 0.00000 -0.00009 -0.00011 -0.00019 -0.00975 D77 0.00556 -0.00000 0.00004 -0.00000 0.00003 0.00559 D78 3.14125 -0.00000 0.00003 -0.00002 0.00001 3.14126 D79 -0.00556 0.00000 -0.00004 0.00000 -0.00003 -0.00559 D80 3.13401 -0.00000 -0.00000 -0.00003 -0.00003 3.13398 D81 -3.14126 0.00000 -0.00003 0.00002 -0.00001 -3.14127 D82 -0.00170 0.00000 0.00000 -0.00001 -0.00000 -0.00170 D83 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D84 3.13956 -0.00000 0.00004 -0.00003 0.00001 3.13957 D85 -3.13956 0.00000 -0.00004 0.00003 -0.00001 -3.13957 D86 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D87 0.00556 -0.00000 0.00004 -0.00000 0.00003 0.00559 D88 3.14126 -0.00000 0.00003 -0.00002 0.00001 3.14127 D89 -3.13401 0.00000 0.00000 0.00003 0.00003 -3.13398 D90 0.00170 -0.00000 -0.00000 0.00001 0.00000 0.00170 D91 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D92 2.11784 0.00000 -0.00031 -0.00001 -0.00032 2.11752 D93 -2.12647 0.00000 0.00002 0.00003 0.00004 -2.12643 D94 -2.11784 -0.00000 0.00031 0.00001 0.00032 -2.11752 D95 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D96 2.03888 -0.00000 0.00033 0.00003 0.00036 2.03924 D97 2.12647 -0.00000 -0.00002 -0.00003 -0.00004 2.12643 D98 -2.03888 0.00000 -0.00033 -0.00003 -0.00036 -2.03924 D99 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 -2.08788 0.00001 0.00037 0.00005 0.00042 -2.08746 D101 1.06049 0.00001 0.00007 0.00006 0.00013 1.06062 D102 -0.00665 -0.00000 0.00019 -0.00002 0.00016 -0.00648 D103 -3.14146 -0.00001 -0.00011 -0.00002 -0.00012 -3.14159 D104 2.09170 0.00000 0.00053 -0.00004 0.00049 2.09220 D105 -1.04311 -0.00001 0.00023 -0.00003 0.00020 -1.04291 D106 -1.06049 -0.00001 -0.00007 -0.00006 -0.00013 -1.06062 D107 2.08788 -0.00001 -0.00037 -0.00005 -0.00042 2.08746 D108 3.14146 0.00001 0.00011 0.00002 0.00012 3.14159 D109 0.00665 0.00000 -0.00019 0.00002 -0.00016 0.00648 D110 1.04311 0.00001 -0.00023 0.00003 -0.00020 1.04291 D111 -2.09170 -0.00000 -0.00053 0.00004 -0.00049 -2.09220 D112 -0.01142 -0.00000 0.00031 -0.00004 0.00028 -0.01115 D113 3.13636 -0.00001 0.00005 -0.00004 0.00002 3.13638 D114 0.01142 0.00000 -0.00031 0.00004 -0.00028 0.01115 D115 -3.13636 0.00001 -0.00005 0.00004 -0.00002 -3.13638 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-3.431508D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 -DE/DX = 0.0 ! ! R2 R(1,14) 1.5179 -DE/DX = 0.0 ! ! R3 R(1,25) 1.5686 -DE/DX = 0.0001 ! ! R4 R(1,33) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4007 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.387 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.387 -DE/DX = 0.0001 ! ! R8 R(3,12) 1.5168 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3945 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0841 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3907 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3945 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0841 -DE/DX = 0.0 ! ! R16 R(12,13) 1.5179 -DE/DX = 0.0 ! ! R17 R(12,23) 1.0888 -DE/DX = 0.0 ! ! R18 R(12,24) 1.5686 -DE/DX = 0.0001 ! ! R19 R(13,14) 1.4013 -DE/DX = -0.0001 ! ! R20 R(13,18) 1.3862 -DE/DX = 0.0001 ! ! R21 R(14,15) 1.3862 -DE/DX = 0.0001 ! ! R22 R(15,16) 1.3958 -DE/DX = 0.0 ! ! R23 R(15,22) 1.0845 -DE/DX = 0.0 ! ! R24 R(16,17) 1.39 -DE/DX = 0.0001 ! ! R25 R(16,21) 1.0834 -DE/DX = 0.0 ! ! R26 R(17,18) 1.3958 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0834 -DE/DX = 0.0 ! ! R28 R(18,19) 1.0845 -DE/DX = 0.0 ! ! R29 R(24,25) 1.5392 -DE/DX = 0.0 ! ! R30 R(24,29) 1.5173 -DE/DX = 0.0 ! ! R31 R(24,32) 1.0909 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5173 -DE/DX = 0.0 ! ! R33 R(25,31) 1.0909 -DE/DX = 0.0 ! ! R34 R(26,27) 1.1898 -DE/DX = 0.0001 ! ! R35 R(26,28) 1.3898 -DE/DX = -0.0002 ! ! R36 R(28,29) 1.3898 -DE/DX = -0.0002 ! ! R37 R(29,30) 1.1898 -DE/DX = 0.0001 ! ! A1 A(2,1,14) 107.6513 -DE/DX = 0.0 ! ! A2 A(2,1,25) 107.1251 -DE/DX = 0.0 ! ! A3 A(2,1,33) 112.7275 -DE/DX = 0.0 ! ! A4 A(14,1,25) 105.1948 -DE/DX = 0.0 ! ! A5 A(14,1,33) 113.0487 -DE/DX = 0.0 ! ! A6 A(25,1,33) 110.6451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3126 -DE/DX = 0.0 ! ! A8 A(1,2,7) 126.3783 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.3053 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3053 -DE/DX = 0.0 ! ! A11 A(2,3,12) 113.3126 -DE/DX = 0.0 ! ! A12 A(4,3,12) 126.3783 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.3306 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.342 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.3271 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3621 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.7345 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.9028 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3621 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9028 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7345 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.3306 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.342 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.3271 -DE/DX = 0.0 ! ! A25 A(3,12,13) 107.6513 -DE/DX = 0.0 ! ! A26 A(3,12,23) 112.7275 -DE/DX = 0.0 ! ! A27 A(3,12,24) 107.1251 -DE/DX = 0.0 ! ! A28 A(13,12,23) 113.0487 -DE/DX = 0.0 ! ! A29 A(13,12,24) 105.1948 -DE/DX = 0.0 ! ! A30 A(23,12,24) 110.6451 -DE/DX = 0.0 ! ! A31 A(12,13,14) 113.2814 -DE/DX = 0.0 ! ! A32 A(12,13,18) 126.4403 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.2764 -DE/DX = 0.0 ! ! A34 A(1,14,13) 113.2814 -DE/DX = 0.0 ! ! A35 A(1,14,15) 126.4403 -DE/DX = 0.0 ! ! A36 A(13,14,15) 120.2764 -DE/DX = 0.0 ! ! A37 A(14,15,16) 119.4096 -DE/DX = 0.0 ! ! A38 A(14,15,22) 120.3718 -DE/DX = 0.0 ! ! A39 A(16,15,22) 120.2177 -DE/DX = 0.0 ! ! A40 A(15,16,17) 120.3132 -DE/DX = 0.0 ! ! A41 A(15,16,21) 119.7624 -DE/DX = 0.0 ! ! A42 A(17,16,21) 119.9243 -DE/DX = 0.0 ! ! A43 A(16,17,18) 120.3132 -DE/DX = 0.0 ! ! A44 A(16,17,20) 119.9243 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.7624 -DE/DX = 0.0 ! ! A46 A(13,18,17) 119.4096 -DE/DX = 0.0 ! ! A47 A(13,18,19) 120.3718 -DE/DX = 0.0 ! ! A48 A(17,18,19) 120.2177 -DE/DX = 0.0 ! ! A49 A(12,24,25) 109.7884 -DE/DX = 0.0 ! ! A50 A(12,24,29) 112.9219 -DE/DX = 0.0 ! ! A51 A(12,24,32) 109.0415 -DE/DX = 0.0 ! ! A52 A(25,24,29) 104.4509 -DE/DX = 0.0 ! ! A53 A(25,24,32) 112.8157 -DE/DX = 0.0 ! ! A54 A(29,24,32) 107.8151 -DE/DX = 0.0 ! ! A55 A(1,25,24) 109.7884 -DE/DX = 0.0 ! ! A56 A(1,25,26) 112.9219 -DE/DX = 0.0 ! ! A57 A(1,25,31) 109.0415 -DE/DX = 0.0 ! ! A58 A(24,25,26) 104.4509 -DE/DX = 0.0 ! ! A59 A(24,25,31) 112.8157 -DE/DX = 0.0 ! ! A60 A(26,25,31) 107.8151 -DE/DX = 0.0 ! ! A61 A(25,26,27) 128.7342 -DE/DX = 0.0 ! ! A62 A(25,26,28) 109.8365 -DE/DX = 0.0 ! ! A63 A(27,26,28) 121.4282 -DE/DX = 0.0 ! ! A64 A(26,28,29) 111.421 -DE/DX = 0.0001 ! ! A65 A(24,29,28) 109.8365 -DE/DX = 0.0 ! ! A66 A(24,29,30) 128.7342 -DE/DX = 0.0 ! ! A67 A(28,29,30) 121.4282 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 53.9301 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -126.7903 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -58.7667 -DE/DX = 0.0 ! ! D4 D(25,1,2,7) 120.5128 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 179.2915 -DE/DX = 0.0 ! ! D6 D(33,1,2,7) -1.4289 -DE/DX = 0.0 ! ! D7 D(2,1,14,13) -53.9117 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 126.5845 -DE/DX = 0.0 ! ! D9 D(25,1,14,13) 60.0812 -DE/DX = 0.0 ! ! D10 D(25,1,14,15) -119.4225 -DE/DX = 0.0 ! ! D11 D(33,1,14,13) -179.0814 -DE/DX = 0.0 ! ! D12 D(33,1,14,15) 1.4149 -DE/DX = 0.0 ! ! D13 D(2,1,25,24) 56.5675 -DE/DX = 0.0 ! ! D14 D(2,1,25,26) -59.5423 -DE/DX = 0.0 ! ! D15 D(2,1,25,31) -179.3672 -DE/DX = 0.0 ! ! D16 D(14,1,25,24) -57.7925 -DE/DX = 0.0 ! ! D17 D(14,1,25,26) -173.9023 -DE/DX = 0.0 ! ! D18 D(14,1,25,31) 66.2728 -DE/DX = 0.0 ! ! D19 D(33,1,25,24) 179.8048 -DE/DX = 0.0 ! ! D20 D(33,1,25,26) 63.6949 -DE/DX = 0.0 ! ! D21 D(33,1,25,31) -56.13 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 179.3282 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) -179.3282 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) -179.7509 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 0.0688 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -0.5172 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 179.3025 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 0.5172 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -179.3025 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 179.7509 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.0688 -DE/DX = 0.0 ! ! D34 D(2,3,12,13) -53.9301 -DE/DX = 0.0 ! ! D35 D(2,3,12,23) -179.2915 -DE/DX = 0.0 ! ! D36 D(2,3,12,24) 58.7667 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) 126.7903 -DE/DX = 0.0 ! ! D38 D(4,3,12,23) 1.4289 -DE/DX = 0.0 ! ! D39 D(4,3,12,24) -120.5128 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -0.5175 -DE/DX = 0.0 ! ! D41 D(3,4,5,10) 179.7525 -DE/DX = 0.0 ! ! D42 D(11,4,5,6) 179.3022 -DE/DX = 0.0 ! ! D43 D(11,4,5,10) -0.4278 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D45 D(4,5,6,9) -179.7295 -DE/DX = 0.0 ! ! D46 D(10,5,6,7) 179.7295 -DE/DX = 0.0 ! ! D47 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D48 D(5,6,7,2) 0.5175 -DE/DX = 0.0 ! ! D49 D(5,6,7,8) -179.3022 -DE/DX = 0.0 ! ! D50 D(9,6,7,2) -179.7525 -DE/DX = 0.0 ! ! D51 D(9,6,7,8) 0.4278 -DE/DX = 0.0 ! ! D52 D(3,12,13,14) 53.9117 -DE/DX = 0.0 ! ! D53 D(3,12,13,18) -126.5845 -DE/DX = 0.0 ! ! D54 D(23,12,13,14) 179.0814 -DE/DX = 0.0 ! ! D55 D(23,12,13,18) -1.4149 -DE/DX = 0.0 ! ! D56 D(24,12,13,14) -60.0812 -DE/DX = 0.0 ! ! D57 D(24,12,13,18) 119.4225 -DE/DX = 0.0 ! ! D58 D(3,12,24,25) -56.5675 -DE/DX = 0.0 ! ! D59 D(3,12,24,29) 59.5423 -DE/DX = 0.0 ! ! D60 D(3,12,24,32) 179.3672 -DE/DX = 0.0 ! ! D61 D(13,12,24,25) 57.7925 -DE/DX = 0.0 ! ! D62 D(13,12,24,29) 173.9023 -DE/DX = 0.0 ! ! D63 D(13,12,24,32) -66.2728 -DE/DX = 0.0 ! ! D64 D(23,12,24,25) -179.8048 -DE/DX = 0.0 ! ! D65 D(23,12,24,29) -63.6949 -DE/DX = 0.0 ! ! D66 D(23,12,24,32) 56.13 -DE/DX = 0.0 ! ! D67 D(12,13,14,1) 0.0 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 179.5377 -DE/DX = 0.0 ! ! D69 D(18,13,14,1) -179.5377 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D71 D(12,13,18,17) -179.7905 -DE/DX = 0.0 ! ! D72 D(12,13,18,19) 0.5476 -DE/DX = 0.0 ! ! D73 D(14,13,18,17) -0.3183 -DE/DX = 0.0 ! ! D74 D(14,13,18,19) -179.9803 -DE/DX = 0.0 ! ! D75 D(1,14,15,16) 179.7905 -DE/DX = 0.0 ! ! D76 D(1,14,15,22) -0.5476 -DE/DX = 0.0 ! ! D77 D(13,14,15,16) 0.3183 -DE/DX = 0.0 ! ! D78 D(13,14,15,22) 179.9803 -DE/DX = 0.0 ! ! D79 D(14,15,16,17) -0.3185 -DE/DX = 0.0 ! ! D80 D(14,15,16,21) 179.5653 -DE/DX = 0.0 ! ! D81 D(22,15,16,17) -179.9809 -DE/DX = 0.0 ! ! D82 D(22,15,16,21) -0.0972 -DE/DX = 0.0 ! ! D83 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D84 D(15,16,17,20) 179.8836 -DE/DX = 0.0 ! ! D85 D(21,16,17,18) -179.8836 -DE/DX = 0.0 ! ! D86 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D87 D(16,17,18,13) 0.3185 -DE/DX = 0.0 ! ! D88 D(16,17,18,19) 179.9809 -DE/DX = 0.0 ! ! D89 D(20,17,18,13) -179.5653 -DE/DX = 0.0 ! ! D90 D(20,17,18,19) 0.0972 -DE/DX = 0.0 ! ! D91 D(12,24,25,1) 0.0 -DE/DX = 0.0 ! ! D92 D(12,24,25,26) 121.3431 -DE/DX = 0.0 ! ! D93 D(12,24,25,31) -121.838 -DE/DX = 0.0 ! ! D94 D(29,24,25,1) -121.3431 -DE/DX = 0.0 ! ! D95 D(29,24,25,26) 0.0 -DE/DX = 0.0 ! ! D96 D(29,24,25,31) 116.8189 -DE/DX = 0.0 ! ! D97 D(32,24,25,1) 121.838 -DE/DX = 0.0 ! ! D98 D(32,24,25,26) -116.8189 -DE/DX = 0.0 ! ! D99 D(32,24,25,31) 0.0 -DE/DX = 0.0 ! ! D100 D(12,24,29,28) -119.6265 -DE/DX = 0.0 ! ! D101 D(12,24,29,30) 60.7618 -DE/DX = 0.0 ! ! D102 D(25,24,29,28) -0.3808 -DE/DX = 0.0 ! ! D103 D(25,24,29,30) -179.9925 -DE/DX = 0.0 ! ! D104 D(32,24,29,28) 119.8458 -DE/DX = 0.0 ! ! D105 D(32,24,29,30) -59.7659 -DE/DX = 0.0 ! ! D106 D(1,25,26,27) -60.7618 -DE/DX = 0.0 ! ! D107 D(1,25,26,28) 119.6265 -DE/DX = 0.0 ! ! D108 D(24,25,26,27) 179.9925 -DE/DX = 0.0 ! ! D109 D(24,25,26,28) 0.3808 -DE/DX = 0.0 ! ! D110 D(31,25,26,27) 59.7659 -DE/DX = 0.0 ! ! D111 D(31,25,26,28) -119.8458 -DE/DX = 0.0 ! ! D112 D(25,26,28,29) -0.6545 -DE/DX = 0.0 ! ! D113 D(27,26,28,29) 179.7004 -DE/DX = 0.0 ! ! D114 D(26,28,29,24) 0.6545 -DE/DX = 0.0 ! ! D115 D(26,28,29,30) -179.7004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002372 -0.017131 0.018776 2 6 0 -0.040105 0.003652 1.534946 3 6 0 1.232021 0.003652 2.121149 4 6 0 1.366697 0.035556 3.501213 5 6 0 0.223004 0.056643 4.298873 6 6 0 -1.040033 0.056643 3.716858 7 6 0 -1.176716 0.035556 2.329194 8 1 0 -2.161433 0.046961 1.875899 9 1 0 -1.923435 0.077532 4.343511 10 1 0 0.320574 0.077532 5.377564 11 1 0 2.351058 0.046961 3.955281 12 6 0 2.360084 -0.017131 1.107410 13 6 0 2.125817 -1.197487 0.182268 14 6 0 0.853116 -1.197487 -0.404199 15 6 0 0.488492 -2.205720 -1.282806 16 6 0 1.397824 -3.224230 -1.572778 17 6 0 2.660263 -3.224230 -0.991039 18 6 0 3.030622 -2.205720 -0.111378 19 1 0 4.015885 -2.207414 0.341864 20 1 0 3.360418 -4.018887 -1.219089 21 1 0 1.116295 -4.018887 -2.253194 22 1 0 -0.496184 -2.207414 -1.737323 23 1 0 3.344085 -0.029381 1.573252 24 6 0 2.192018 1.253560 0.203269 25 6 0 0.794140 1.253560 -0.440881 26 6 0 0.160819 2.549909 0.028760 27 8 0 -0.920545 2.981692 -0.216060 28 8 0 1.052629 3.244752 0.837021 29 6 0 2.246470 2.549909 0.989840 30 8 0 3.135142 2.981692 1.652823 31 1 0 0.830680 1.275679 -1.530978 32 1 0 2.996960 1.275679 -0.532744 33 1 0 -0.995806 -0.029381 -0.426594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516781 0.000000 3 C 2.438058 1.400692 0.000000 4 C 3.742257 2.417915 1.386986 0.000000 5 C 4.286661 2.776928 2.400709 1.394539 0.000000 6 C 3.841613 2.400709 2.776928 2.416464 1.390685 7 C 2.592275 1.386986 2.417915 2.800460 2.416464 8 H 2.848606 2.148990 3.402581 3.884517 3.399476 9 H 4.733157 3.382371 3.860215 3.396498 2.147006 10 H 5.369344 3.860215 3.382371 2.148680 1.083296 11 H 4.586808 3.402581 2.148990 1.084101 2.155635 12 C 2.601215 2.438058 1.516781 2.592275 3.841613 13 C 2.439090 2.822001 2.449666 3.621056 4.705313 14 C 1.517896 2.449666 2.822001 4.127518 4.908031 15 C 2.593257 3.619456 4.125660 5.355502 6.028591 16 C 3.844356 4.705827 4.908341 6.030966 6.827929 17 C 4.288920 4.908341 4.705827 5.699109 6.684873 18 C 3.742447 4.125660 3.619456 4.565389 5.696605 19 H 4.587822 4.771091 3.975495 4.693676 5.930414 20 H 5.371659 5.943827 5.645182 6.534116 7.543289 21 H 4.735749 5.645182 5.943827 7.043749 7.767721 22 H 2.850451 3.975495 4.771091 5.995289 6.486821 23 H 3.689894 3.384568 2.182222 2.762483 4.144581 24 C 2.542448 2.884096 2.482364 3.611250 4.699319 25 C 1.568558 2.482364 2.884096 4.165508 4.921796 26 C 2.572242 2.965197 3.465400 4.453543 4.945110 27 O 3.145016 3.565097 4.354860 5.265862 5.499840 28 O 3.524547 3.490831 3.490831 4.182762 4.778780 29 C 3.548232 3.465400 2.965197 3.661007 4.610910 30 O 4.637568 4.354860 3.565097 3.901751 4.902860 31 H 2.183363 3.431648 3.888079 5.210390 5.986859 32 H 3.312329 3.888079 3.431648 4.524210 5.703105 33 H 1.088768 2.182222 3.384568 4.584027 4.880875 6 7 8 9 10 6 C 0.000000 7 C 1.394539 0.000000 8 H 2.155635 1.084101 0.000000 9 H 1.083296 2.148680 2.479251 0.000000 10 H 2.147006 3.396498 4.292196 2.470798 0.000000 11 H 3.399476 3.884517 4.968541 4.292196 2.479251 12 C 4.286661 3.742257 4.586808 5.369344 4.733157 13 C 4.908031 4.127518 4.774678 5.944582 5.645854 14 C 4.705313 3.621056 3.979322 5.645854 5.944582 15 C 5.696605 4.565389 4.698307 6.533458 7.042866 16 C 6.684873 5.699109 5.938213 7.545520 7.769772 17 C 6.827929 6.030966 6.493749 7.769772 7.545520 18 C 6.028591 5.355502 5.998440 7.042866 6.533458 19 H 6.486821 5.995289 6.752387 7.517292 6.650908 20 H 7.767721 7.043749 7.523358 8.697257 8.338892 21 H 7.543289 6.534116 6.657629 8.338892 8.697257 22 H 5.930414 4.693676 4.572815 6.650908 7.517292 23 H 4.880875 4.584027 5.514359 5.952523 4.860641 24 C 4.921796 4.165508 4.817273 5.954965 5.626604 25 C 4.699319 3.611250 3.944461 5.626604 5.954965 26 C 4.610910 3.661007 3.881949 5.392017 5.894733 27 O 4.902860 3.901751 3.811659 5.498147 6.423640 28 O 4.778780 4.182762 4.651379 5.584238 5.584238 29 C 4.945110 4.453543 5.145820 5.894733 5.392017 30 O 5.499840 5.265862 6.059382 6.423640 5.498147 31 H 5.703105 4.524210 4.697798 6.597752 7.030200 32 H 5.986859 5.210390 5.824117 7.030200 6.597752 33 H 4.144581 2.762483 2.581858 4.860641 5.952523 11 12 13 14 15 11 H 0.000000 12 C 2.848606 0.000000 13 C 3.979322 1.517896 0.000000 14 C 4.774678 2.439090 1.401325 0.000000 15 C 5.998440 3.742447 2.417397 1.386158 0.000000 16 C 6.493749 4.288920 2.778102 2.402076 1.395827 17 C 5.938213 3.844356 2.402076 2.778102 2.416420 18 C 4.698307 2.593257 1.386158 2.417397 2.799048 19 H 4.572815 2.850451 2.148902 3.402891 3.883563 20 H 6.657629 4.735749 3.383539 3.861464 3.396999 21 H 7.523358 5.371659 3.861464 3.383539 2.150201 22 H 6.752387 4.587822 3.402891 2.148902 1.084515 23 H 2.581858 1.088768 2.187118 3.388173 4.587802 24 C 3.944461 1.568558 2.452032 2.858201 4.132438 25 C 4.817273 2.542448 2.858201 2.452032 3.573357 26 C 5.145820 3.548232 4.234119 3.835324 4.944045 27 O 6.059382 4.637568 5.186957 4.543876 5.480198 28 O 4.651379 3.524547 4.616701 4.616701 5.875335 29 C 3.881949 2.572242 3.835324 4.234119 5.556205 30 O 3.811659 3.145016 4.543876 5.186957 6.521649 31 H 5.824117 3.312329 3.275537 2.717846 3.506967 32 H 4.697798 2.183363 2.717846 3.275537 4.356047 33 H 5.514359 3.689894 3.388173 2.187118 2.769961 16 17 18 19 20 16 C 0.000000 17 C 1.390027 0.000000 18 C 2.416420 1.395827 0.000000 19 H 3.399119 2.155981 1.084515 0.000000 20 H 2.146708 1.083376 2.150201 2.479445 0.000000 21 H 1.083376 2.146708 3.396999 4.292247 2.470923 22 H 2.155981 3.399119 3.883563 4.968076 4.292247 23 H 4.887995 4.153343 2.769961 2.590648 4.869660 24 C 4.882181 4.657921 3.573357 3.914593 5.584529 25 C 4.657921 4.882181 4.132438 4.792772 5.915242 26 C 6.118479 6.374001 5.556205 6.131206 7.412398 27 O 6.762320 7.206680 6.521649 7.183761 8.266850 28 O 6.911875 6.911875 5.875335 6.225125 7.893918 29 C 6.374001 6.118479 4.944045 5.116915 7.019212 30 O 7.206680 6.762320 5.480198 5.424125 7.570121 31 H 4.535700 4.887544 4.356047 5.077893 5.876162 32 H 4.887544 4.535700 3.506967 3.732972 5.351224 33 H 4.153343 4.887995 4.587802 5.518278 5.959941 21 22 23 24 25 21 H 0.000000 22 H 2.479445 0.000000 23 H 5.959941 5.518278 0.000000 24 C 5.915242 4.792772 2.202283 0.000000 25 C 5.584529 3.914593 3.493550 1.539153 0.000000 26 C 7.019212 5.116915 4.378513 2.415935 1.517293 27 O 7.570121 5.424125 5.518629 3.584735 2.444816 28 O 7.893918 6.225125 4.063589 2.380062 2.380062 29 C 7.412398 6.131206 2.863192 1.517293 2.415935 30 O 8.266850 7.183761 3.019362 2.444816 3.584735 31 H 5.351224 3.732972 4.201979 2.204845 1.090933 32 H 5.876162 5.077893 2.501779 1.090933 2.204845 33 H 4.869660 2.590648 4.778497 3.493550 2.202283 26 27 28 29 30 26 C 0.000000 27 O 1.189840 0.000000 28 O 1.389755 2.252020 0.000000 29 C 2.296435 3.416228 1.389755 0.000000 30 O 3.416228 4.465570 2.252020 1.189840 0.000000 31 H 2.122536 2.776018 3.087707 3.159533 4.284578 32 H 3.159533 4.284578 3.087707 2.122536 2.776018 33 H 2.863192 3.019362 4.063589 4.378513 5.518629 31 32 33 31 H 0.000000 32 H 2.385213 0.000000 33 H 2.501779 4.201979 0.000000 Stoichiometry C18H12O3 Framework group CS[SG(O),X(C18H12O2)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118442 0.354339 1.300608 2 6 0 -1.037858 -0.422373 0.700346 3 6 0 -1.037858 -0.422373 -0.700346 4 6 0 -2.023976 -1.101686 -1.400230 5 6 0 -3.021074 -1.775235 -0.695343 6 6 0 -3.021074 -1.775235 0.695343 7 6 0 -2.023976 -1.101686 1.400230 8 1 0 -2.018116 -1.111479 2.484271 9 1 0 -3.796754 -2.304564 1.235399 10 1 0 -3.796754 -2.304564 -1.235399 11 1 0 -2.018116 -1.111479 -2.484271 12 6 0 0.118442 0.354339 -1.300608 13 6 0 0.097161 1.748477 -0.700663 14 6 0 0.097161 1.748477 0.700663 15 6 0 0.088549 2.945537 1.399524 16 6 0 0.073124 4.150426 0.695013 17 6 0 0.073124 4.150426 -0.695013 18 6 0 0.088549 2.945537 -1.399524 19 1 0 0.088214 2.947340 -2.484038 20 1 0 0.059197 5.089269 -1.235462 21 1 0 0.059197 5.089269 1.235462 22 1 0 0.088214 2.947340 2.484038 23 1 0 0.102315 0.358465 -2.389249 24 6 0 1.440600 -0.301616 -0.769576 25 6 0 1.440600 -0.301616 0.769576 26 6 0 1.567531 -1.765412 1.148218 27 8 0 1.609925 -2.252892 2.232785 28 8 0 1.643821 -2.544638 0.000000 29 6 0 1.567531 -1.765412 -1.148218 30 8 0 1.609925 -2.252892 -2.232785 31 1 0 2.295463 0.227903 1.192606 32 1 0 2.295463 0.227903 -1.192606 33 1 0 0.102315 0.358465 2.389249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4776706 0.3033535 0.2717561 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20479 -19.14261 -19.14259 -10.32867 -10.32865 Alpha occ. eigenvalues -- -10.22589 -10.22567 -10.21872 -10.21869 -10.19979 Alpha occ. eigenvalues -- -10.19926 -10.19669 -10.19615 -10.19217 -10.19214 Alpha occ. eigenvalues -- -10.18975 -10.18918 -10.18819 -10.18816 -10.18571 Alpha occ. eigenvalues -- -10.18514 -1.15268 -1.09082 -1.05063 -0.92714 Alpha occ. eigenvalues -- -0.87353 -0.85445 -0.81240 -0.79571 -0.76631 Alpha occ. eigenvalues -- -0.76014 -0.74691 -0.69548 -0.68112 -0.64593 Alpha occ. eigenvalues -- -0.62699 -0.62028 -0.61877 -0.58406 -0.56712 Alpha occ. eigenvalues -- -0.54375 -0.53307 -0.52229 -0.49891 -0.49497 Alpha occ. eigenvalues -- -0.48344 -0.47336 -0.46737 -0.46516 -0.45325 Alpha occ. eigenvalues -- -0.45257 -0.44795 -0.44012 -0.43348 -0.43030 Alpha occ. eigenvalues -- -0.42772 -0.40981 -0.39667 -0.39553 -0.37866 Alpha occ. eigenvalues -- -0.37209 -0.36613 -0.36136 -0.34778 -0.34741 Alpha occ. eigenvalues -- -0.34444 -0.31978 -0.29469 -0.27370 -0.27257 Alpha occ. eigenvalues -- -0.26852 -0.25456 Alpha virt. eigenvalues -- -0.04517 -0.03816 -0.03800 -0.03342 -0.01525 Alpha virt. eigenvalues -- -0.01477 -0.00766 0.00323 0.00418 0.00590 Alpha virt. eigenvalues -- 0.02338 0.02528 0.03315 0.03467 0.03936 Alpha virt. eigenvalues -- 0.04555 0.04663 0.05345 0.06026 0.06028 Alpha virt. eigenvalues -- 0.06625 0.07621 0.07868 0.08188 0.08767 Alpha virt. eigenvalues -- 0.09410 0.09538 0.10114 0.10300 0.10370 Alpha virt. eigenvalues -- 0.10950 0.11407 0.12378 0.12630 0.12715 Alpha virt. eigenvalues -- 0.12843 0.13193 0.13487 0.13572 0.13966 Alpha virt. eigenvalues -- 0.14514 0.14697 0.14700 0.14989 0.15384 Alpha virt. eigenvalues -- 0.15571 0.15684 0.15703 0.17090 0.17323 Alpha virt. eigenvalues -- 0.17880 0.18291 0.18670 0.18704 0.18826 Alpha virt. eigenvalues -- 0.18889 0.19366 0.19500 0.19594 0.20014 Alpha virt. eigenvalues -- 0.20293 0.20593 0.20877 0.21137 0.21163 Alpha virt. eigenvalues -- 0.21659 0.21693 0.22065 0.22175 0.22316 Alpha virt. eigenvalues -- 0.22709 0.22968 0.23640 0.23731 0.24601 Alpha virt. eigenvalues -- 0.24655 0.24903 0.25637 0.25861 0.26128 Alpha virt. eigenvalues -- 0.26364 0.26932 0.27169 0.27554 0.27740 Alpha virt. eigenvalues -- 0.27918 0.28161 0.28573 0.29091 0.29733 Alpha virt. eigenvalues -- 0.29981 0.29997 0.30957 0.31398 0.31456 Alpha virt. eigenvalues -- 0.31587 0.32078 0.32253 0.33220 0.33923 Alpha virt. eigenvalues -- 0.34333 0.34603 0.35154 0.35522 0.35531 Alpha virt. eigenvalues -- 0.35544 0.37277 0.37723 0.37749 0.38036 Alpha virt. eigenvalues -- 0.38265 0.39604 0.40512 0.40521 0.41046 Alpha virt. eigenvalues -- 0.41450 0.43503 0.43539 0.45102 0.45381 Alpha virt. eigenvalues -- 0.47456 0.48024 0.48388 0.49299 0.49957 Alpha virt. eigenvalues -- 0.50336 0.50671 0.51162 0.51445 0.51767 Alpha virt. eigenvalues -- 0.52690 0.53398 0.53741 0.53985 0.54866 Alpha virt. eigenvalues -- 0.55022 0.55793 0.56092 0.57113 0.57697 Alpha virt. eigenvalues -- 0.59161 0.59448 0.59677 0.60339 0.60988 Alpha virt. eigenvalues -- 0.61270 0.62356 0.62721 0.63146 0.63274 Alpha virt. eigenvalues -- 0.63365 0.63884 0.64085 0.64273 0.64386 Alpha virt. eigenvalues -- 0.64934 0.65498 0.65960 0.66685 0.66885 Alpha virt. eigenvalues -- 0.67297 0.67976 0.68078 0.68214 0.68425 Alpha virt. eigenvalues -- 0.69416 0.70357 0.70775 0.71062 0.71270 Alpha virt. eigenvalues -- 0.71722 0.71748 0.73345 0.74371 0.74408 Alpha virt. eigenvalues -- 0.75299 0.75449 0.77026 0.77279 0.77355 Alpha virt. eigenvalues -- 0.77461 0.78303 0.78467 0.79730 0.79741 Alpha virt. eigenvalues -- 0.80117 0.80502 0.80953 0.81247 0.82010 Alpha virt. eigenvalues -- 0.82262 0.82891 0.83247 0.83466 0.84670 Alpha virt. eigenvalues -- 0.84703 0.85150 0.85888 0.86607 0.87868 Alpha virt. eigenvalues -- 0.88080 0.88725 0.88793 0.91139 0.91488 Alpha virt. eigenvalues -- 0.92101 0.92362 0.94821 0.96631 0.97324 Alpha virt. eigenvalues -- 0.99549 1.00197 1.02431 1.03195 1.03406 Alpha virt. eigenvalues -- 1.04376 1.05258 1.06252 1.07001 1.07077 Alpha virt. eigenvalues -- 1.07673 1.11382 1.12097 1.13397 1.13649 Alpha virt. eigenvalues -- 1.15215 1.15703 1.16626 1.16703 1.16731 Alpha virt. eigenvalues -- 1.17045 1.17876 1.17933 1.19082 1.19810 Alpha virt. eigenvalues -- 1.20608 1.21135 1.21406 1.21698 1.22125 Alpha virt. eigenvalues -- 1.23333 1.23938 1.24856 1.25039 1.25697 Alpha virt. eigenvalues -- 1.26078 1.27253 1.28186 1.29862 1.30663 Alpha virt. eigenvalues -- 1.31416 1.32505 1.32872 1.33309 1.33900 Alpha virt. eigenvalues -- 1.34921 1.35896 1.35981 1.36741 1.38116 Alpha virt. eigenvalues -- 1.38125 1.38250 1.40308 1.40600 1.40731 Alpha virt. eigenvalues -- 1.41630 1.42386 1.43248 1.44155 1.44549 Alpha virt. eigenvalues -- 1.45379 1.46614 1.47942 1.48505 1.49563 Alpha virt. eigenvalues -- 1.50611 1.51618 1.52108 1.52412 1.53588 Alpha virt. eigenvalues -- 1.54288 1.56302 1.56517 1.56648 1.57443 Alpha virt. eigenvalues -- 1.58803 1.59796 1.61367 1.62006 1.63481 Alpha virt. eigenvalues -- 1.64829 1.65105 1.66802 1.67973 1.68049 Alpha virt. eigenvalues -- 1.69380 1.69729 1.70213 1.71437 1.71653 Alpha virt. eigenvalues -- 1.72648 1.73988 1.75899 1.76212 1.77518 Alpha virt. eigenvalues -- 1.77945 1.80452 1.81734 1.81826 1.86013 Alpha virt. eigenvalues -- 1.87350 1.88073 1.90097 1.91664 1.94679 Alpha virt. eigenvalues -- 1.95438 1.96953 1.98211 1.99476 2.00964 Alpha virt. eigenvalues -- 2.03418 2.04919 2.05743 2.11738 2.13406 Alpha virt. eigenvalues -- 2.15301 2.15533 2.16254 2.17032 2.18697 Alpha virt. eigenvalues -- 2.20448 2.23317 2.24068 2.25736 2.27250 Alpha virt. eigenvalues -- 2.27528 2.31354 2.32613 2.32877 2.35788 Alpha virt. eigenvalues -- 2.36374 2.38003 2.39334 2.45802 2.48149 Alpha virt. eigenvalues -- 2.56379 2.56935 2.58810 2.59786 2.60144 Alpha virt. eigenvalues -- 2.62705 2.63452 2.63683 2.65616 2.65824 Alpha virt. eigenvalues -- 2.67040 2.68007 2.68682 2.71021 2.71037 Alpha virt. eigenvalues -- 2.73032 2.75056 2.75222 2.76352 2.76618 Alpha virt. eigenvalues -- 2.77063 2.83341 2.83797 2.83990 2.84850 Alpha virt. eigenvalues -- 2.85286 2.86381 2.86943 2.87013 2.89577 Alpha virt. eigenvalues -- 2.91064 2.92239 2.93463 2.96507 2.97133 Alpha virt. eigenvalues -- 2.97188 2.98882 2.99656 3.00525 3.02067 Alpha virt. eigenvalues -- 3.03697 3.07475 3.07540 3.09633 3.09776 Alpha virt. eigenvalues -- 3.11085 3.11831 3.13312 3.14495 3.15649 Alpha virt. eigenvalues -- 3.17223 3.18331 3.19178 3.22370 3.22545 Alpha virt. eigenvalues -- 3.23246 3.23556 3.24981 3.27861 3.28629 Alpha virt. eigenvalues -- 3.28932 3.29977 3.30308 3.31118 3.31663 Alpha virt. eigenvalues -- 3.33709 3.34903 3.35057 3.37295 3.37890 Alpha virt. eigenvalues -- 3.38944 3.39499 3.40531 3.41772 3.43461 Alpha virt. eigenvalues -- 3.43772 3.44706 3.47262 3.48815 3.48853 Alpha virt. eigenvalues -- 3.49158 3.49295 3.51414 3.52245 3.52472 Alpha virt. eigenvalues -- 3.53276 3.53895 3.54129 3.55285 3.55865 Alpha virt. eigenvalues -- 3.57002 3.57405 3.57929 3.58286 3.59211 Alpha virt. eigenvalues -- 3.59501 3.60218 3.62393 3.63187 3.63972 Alpha virt. eigenvalues -- 3.64867 3.65848 3.66176 3.66779 3.67246 Alpha virt. eigenvalues -- 3.69723 3.69945 3.71223 3.72093 3.73289 Alpha virt. eigenvalues -- 3.75516 3.75543 3.76586 3.77278 3.77713 Alpha virt. eigenvalues -- 3.77964 3.78157 3.79295 3.79816 3.80393 Alpha virt. eigenvalues -- 3.82475 3.82481 3.83031 3.84985 3.85565 Alpha virt. eigenvalues -- 3.87101 3.87733 3.88562 3.90123 3.91082 Alpha virt. eigenvalues -- 3.91762 3.91936 3.93355 3.94676 3.95991 Alpha virt. eigenvalues -- 3.95992 3.98903 3.98945 3.99012 4.02302 Alpha virt. eigenvalues -- 4.03267 4.06561 4.07749 4.09928 4.12625 Alpha virt. eigenvalues -- 4.17636 4.20637 4.23163 4.23241 4.24566 Alpha virt. eigenvalues -- 4.26235 4.27291 4.27793 4.30009 4.31204 Alpha virt. eigenvalues -- 4.37894 4.43307 4.48026 4.50669 4.52953 Alpha virt. eigenvalues -- 4.56420 4.59105 4.60864 4.64889 4.67592 Alpha virt. eigenvalues -- 4.70798 4.74487 4.90654 4.92482 4.93362 Alpha virt. eigenvalues -- 4.93845 5.04343 5.09247 5.12413 5.25230 Alpha virt. eigenvalues -- 5.27312 5.30273 5.34689 5.43423 5.73430 Alpha virt. eigenvalues -- 6.04972 6.28887 6.76239 6.80013 6.83818 Alpha virt. eigenvalues -- 6.87307 6.89023 7.01812 7.06361 7.09046 Alpha virt. eigenvalues -- 7.11102 7.12935 7.22873 7.23790 7.26061 Alpha virt. eigenvalues -- 7.50142 7.52777 23.68573 23.71804 23.93522 Alpha virt. eigenvalues -- 23.94330 24.00870 24.01413 24.04315 24.04894 Alpha virt. eigenvalues -- 24.05071 24.10576 24.11349 24.13104 24.14511 Alpha virt. eigenvalues -- 24.15241 24.17773 24.26980 24.42427 24.48317 Alpha virt. eigenvalues -- 49.99271 50.01724 50.08656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.676756 -4.398628 -4.685783 0.810382 -0.093464 -0.234974 2 C -4.398628 13.628028 2.923609 -1.609415 0.057189 0.105014 3 C -4.685783 2.923609 13.628028 -2.661702 0.105014 0.057189 4 C 0.810382 -1.609415 -2.661702 7.638999 0.137283 -0.169263 5 C -0.093464 0.057189 0.105014 0.137283 5.855955 0.218569 6 C -0.234974 0.105014 0.057189 -0.169263 0.218569 5.855955 7 C 1.459570 -2.661702 -1.609415 1.142037 -0.169263 0.137283 8 H -0.030593 0.009075 0.030274 -0.005472 0.020284 -0.032826 9 H 0.009532 -0.009418 -0.010308 0.023049 -0.055314 0.411075 10 H 0.002079 -0.010308 -0.009418 -0.032317 0.411075 -0.055314 11 H -0.000991 0.030274 0.009075 0.369493 -0.032826 0.020284 12 C 6.353557 -4.685783 -4.398628 1.459570 -0.234974 -0.093464 13 C -4.842210 0.526536 2.548361 -0.464533 0.092635 -0.109220 14 C -5.094154 2.548361 0.526536 -0.410803 -0.109220 0.092635 15 C 1.327435 -0.260794 -0.244483 0.059289 -0.005970 -0.025192 16 C -0.364280 -0.028119 -0.183434 0.039669 -0.010941 -0.004635 17 C 0.205100 -0.183434 -0.028119 -0.013253 -0.004635 -0.010941 18 C 0.605550 -0.244483 -0.260794 -0.024465 -0.025192 -0.005970 19 H -0.005395 0.002265 -0.012879 0.003068 -0.000189 0.000091 20 H 0.000881 -0.001552 0.000669 0.000077 0.000037 -0.000030 21 H 0.009371 0.000669 -0.001552 -0.000056 -0.000030 0.000037 22 H -0.017784 -0.012879 0.002265 0.000517 0.000091 -0.000189 23 H 0.002268 0.055121 -0.074642 0.017053 0.005002 0.001325 24 C -2.023067 0.663180 0.506765 -0.248597 -0.090348 0.033143 25 C -1.659743 0.506765 0.663180 -0.218909 0.033143 -0.090348 26 C 0.777637 -0.401840 -0.520414 0.195375 -0.005283 -0.018413 27 O -0.028716 -0.005307 0.012781 0.003438 0.000083 -0.002129 28 O 0.056112 0.001357 0.001357 0.003497 0.006276 0.006276 29 C 0.825957 -0.520414 -0.401840 0.022801 -0.018413 -0.005283 30 O -0.016001 0.012781 -0.005307 0.016267 -0.002129 0.000083 31 H 0.002963 0.046687 0.018218 -0.002405 0.000706 0.001339 32 H -0.010448 0.018218 0.046687 0.004910 0.001339 0.000706 33 H 0.351717 -0.074642 0.055121 -0.000011 0.001325 0.005002 7 8 9 10 11 12 1 C 1.459570 -0.030593 0.009532 0.002079 -0.000991 6.353557 2 C -2.661702 0.009075 -0.009418 -0.010308 0.030274 -4.685783 3 C -1.609415 0.030274 -0.010308 -0.009418 0.009075 -4.398628 4 C 1.142037 -0.005472 0.023049 -0.032317 0.369493 1.459570 5 C -0.169263 0.020284 -0.055314 0.411075 -0.032826 -0.234974 6 C 0.137283 -0.032826 0.411075 -0.055314 0.020284 -0.093464 7 C 7.638999 0.369493 -0.032317 0.023049 -0.005472 0.810382 8 H 0.369493 0.572400 -0.005417 -0.000428 0.000111 -0.000991 9 H -0.032317 -0.005417 0.584411 -0.005607 -0.000428 0.002079 10 H 0.023049 -0.000428 -0.005607 0.584411 -0.005417 0.009532 11 H -0.005472 0.000111 -0.000428 -0.005417 0.572400 -0.030593 12 C 0.810382 -0.000991 0.002079 0.009532 -0.030593 16.676756 13 C -0.410803 -0.000837 -0.001184 0.000596 -0.022527 -5.094154 14 C -0.464533 -0.022527 0.000596 -0.001184 -0.000837 -4.842210 15 C -0.024465 -0.002022 0.000095 0.000004 -0.000300 0.605550 16 C -0.013253 -0.000903 0.000037 -0.000019 0.000001 0.205100 17 C 0.039669 0.000001 -0.000019 0.000037 -0.000903 -0.364280 18 C 0.059289 -0.000300 0.000004 0.000095 -0.002022 1.327435 19 H 0.000517 0.000000 -0.000000 -0.000000 0.000056 -0.017784 20 H -0.000056 -0.000000 0.000000 -0.000000 -0.000000 0.009371 21 H 0.000077 -0.000000 -0.000000 0.000000 -0.000000 0.000881 22 H 0.003068 0.000056 -0.000000 -0.000000 0.000000 -0.005395 23 H -0.000011 0.000029 -0.000004 -0.000039 0.005360 0.351717 24 C -0.218909 0.001909 -0.000263 -0.000355 0.001883 -1.659743 25 C -0.248597 0.001883 -0.000355 -0.000263 0.001909 -2.023067 26 C 0.022801 -0.002725 0.000778 -0.000110 0.000146 0.825957 27 O 0.016267 -0.000104 -0.000007 0.000000 0.000005 -0.016001 28 O 0.003497 -0.000023 -0.000013 -0.000013 -0.000023 0.056112 29 C 0.195375 0.000146 -0.000110 0.000778 -0.002725 0.777637 30 O 0.003438 0.000005 0.000000 -0.000007 -0.000104 -0.028716 31 H 0.004910 -0.000051 -0.000001 0.000000 0.000001 -0.010448 32 H -0.002405 0.000001 0.000000 -0.000001 -0.000051 0.002963 33 H 0.017053 0.005360 -0.000039 -0.000004 0.000029 0.002268 13 14 15 16 17 18 1 C -4.842210 -5.094154 1.327435 -0.364280 0.205100 0.605550 2 C 0.526536 2.548361 -0.260794 -0.028119 -0.183434 -0.244483 3 C 2.548361 0.526536 -0.244483 -0.183434 -0.028119 -0.260794 4 C -0.464533 -0.410803 0.059289 0.039669 -0.013253 -0.024465 5 C 0.092635 -0.109220 -0.005970 -0.010941 -0.004635 -0.025192 6 C -0.109220 0.092635 -0.025192 -0.004635 -0.010941 -0.005970 7 C -0.410803 -0.464533 -0.024465 -0.013253 0.039669 0.059289 8 H -0.000837 -0.022527 -0.002022 -0.000903 0.000001 -0.000300 9 H -0.001184 0.000596 0.000095 0.000037 -0.000019 0.000004 10 H 0.000596 -0.001184 0.000004 -0.000019 0.000037 0.000095 11 H -0.022527 -0.000837 -0.000300 0.000001 -0.000903 -0.002022 12 C -5.094154 -4.842210 0.605550 0.205100 -0.364280 1.327435 13 C 14.166531 2.518767 -1.278662 -0.073044 -0.382086 -2.204458 14 C 2.518767 14.166531 -2.204458 -0.382086 -0.073044 -1.278662 15 C -1.278662 -2.204458 7.514934 0.013301 0.040840 0.708547 16 C -0.073044 -0.382086 0.013301 6.255334 0.243824 0.040840 17 C -0.382086 -0.073044 0.040840 0.243824 6.255334 0.013301 18 C -2.204458 -1.278662 0.708547 0.040840 0.013301 7.514934 19 H -0.019233 0.018936 -0.002549 0.021180 -0.048491 0.389963 20 H 0.002265 -0.013845 0.018241 -0.056257 0.413210 -0.035058 21 H -0.013845 0.002265 -0.035058 0.413210 -0.056257 0.018241 22 H 0.018936 -0.019233 0.389963 -0.048491 0.021180 -0.002549 23 H -0.040080 0.051382 -0.004854 -0.000931 -0.006081 -0.031821 24 C 0.106533 1.926892 -0.501292 0.174496 -0.175931 -0.207746 25 C 1.926892 0.106533 -0.207746 -0.175931 0.174496 -0.501292 26 C -0.454719 -0.437002 0.149204 0.036958 -0.012913 0.082492 27 O -0.004854 -0.011391 0.008522 0.000708 -0.000244 -0.001373 28 O -0.045428 -0.045428 0.004532 -0.000086 -0.000086 0.004532 29 C -0.437002 -0.454719 0.082492 -0.012913 0.036958 0.149204 30 O -0.011391 -0.004854 -0.001373 -0.000244 0.000708 0.008522 31 H -0.020051 0.010225 0.002556 -0.000551 -0.002254 -0.000423 32 H 0.010225 -0.020051 -0.000423 -0.002254 -0.000551 0.002556 33 H 0.051382 -0.040080 -0.031821 -0.006081 -0.000931 -0.004854 19 20 21 22 23 24 1 C -0.005395 0.000881 0.009371 -0.017784 0.002268 -2.023067 2 C 0.002265 -0.001552 0.000669 -0.012879 0.055121 0.663180 3 C -0.012879 0.000669 -0.001552 0.002265 -0.074642 0.506765 4 C 0.003068 0.000077 -0.000056 0.000517 0.017053 -0.248597 5 C -0.000189 0.000037 -0.000030 0.000091 0.005002 -0.090348 6 C 0.000091 -0.000030 0.000037 -0.000189 0.001325 0.033143 7 C 0.000517 -0.000056 0.000077 0.003068 -0.000011 -0.218909 8 H 0.000000 -0.000000 -0.000000 0.000056 0.000029 0.001909 9 H -0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.000263 10 H -0.000000 -0.000000 0.000000 -0.000000 -0.000039 -0.000355 11 H 0.000056 -0.000000 -0.000000 0.000000 0.005360 0.001883 12 C -0.017784 0.009371 0.000881 -0.005395 0.351717 -1.659743 13 C -0.019233 0.002265 -0.013845 0.018936 -0.040080 0.106533 14 C 0.018936 -0.013845 0.002265 -0.019233 0.051382 1.926892 15 C -0.002549 0.018241 -0.035058 0.389963 -0.004854 -0.501292 16 C 0.021180 -0.056257 0.413210 -0.048491 -0.000931 0.174496 17 C -0.048491 0.413210 -0.056257 0.021180 -0.006081 -0.175931 18 C 0.389963 -0.035058 0.018241 -0.002549 -0.031821 -0.207746 19 H 0.576362 -0.005418 -0.000445 0.000110 0.004881 0.005240 20 H -0.005418 0.585021 -0.005624 -0.000445 -0.000036 0.000707 21 H -0.000445 -0.005624 0.585021 -0.005418 -0.000004 -0.000919 22 H 0.000110 -0.000445 -0.005418 0.576362 0.000031 0.000578 23 H 0.004881 -0.000036 -0.000004 0.000031 0.568085 -0.026306 24 C 0.005240 0.000707 -0.000919 0.000578 -0.026306 10.009831 25 C 0.000578 -0.000919 0.000707 0.005240 0.022864 -1.885100 26 C 0.000063 -0.000021 0.000085 -0.001525 0.001609 0.060616 27 O 0.000000 -0.000000 0.000000 0.000030 -0.000039 -0.062731 28 O 0.000006 0.000000 0.000000 0.000006 -0.000264 -0.121408 29 C -0.001525 0.000085 -0.000021 0.000063 -0.002174 -0.737160 30 O 0.000030 0.000000 -0.000000 0.000000 -0.002354 0.058720 31 H -0.000011 -0.000001 0.000002 0.000041 -0.000130 -0.077465 32 H 0.000041 0.000002 -0.000001 -0.000011 -0.006755 0.414611 33 H 0.000031 -0.000004 -0.000036 0.004881 0.000000 0.022864 25 26 27 28 29 30 1 C -1.659743 0.777637 -0.028716 0.056112 0.825957 -0.016001 2 C 0.506765 -0.401840 -0.005307 0.001357 -0.520414 0.012781 3 C 0.663180 -0.520414 0.012781 0.001357 -0.401840 -0.005307 4 C -0.218909 0.195375 0.003438 0.003497 0.022801 0.016267 5 C 0.033143 -0.005283 0.000083 0.006276 -0.018413 -0.002129 6 C -0.090348 -0.018413 -0.002129 0.006276 -0.005283 0.000083 7 C -0.248597 0.022801 0.016267 0.003497 0.195375 0.003438 8 H 0.001883 -0.002725 -0.000104 -0.000023 0.000146 0.000005 9 H -0.000355 0.000778 -0.000007 -0.000013 -0.000110 0.000000 10 H -0.000263 -0.000110 0.000000 -0.000013 0.000778 -0.000007 11 H 0.001909 0.000146 0.000005 -0.000023 -0.002725 -0.000104 12 C -2.023067 0.825957 -0.016001 0.056112 0.777637 -0.028716 13 C 1.926892 -0.454719 -0.004854 -0.045428 -0.437002 -0.011391 14 C 0.106533 -0.437002 -0.011391 -0.045428 -0.454719 -0.004854 15 C -0.207746 0.149204 0.008522 0.004532 0.082492 -0.001373 16 C -0.175931 0.036958 0.000708 -0.000086 -0.012913 -0.000244 17 C 0.174496 -0.012913 -0.000244 -0.000086 0.036958 0.000708 18 C -0.501292 0.082492 -0.001373 0.004532 0.149204 0.008522 19 H 0.000578 0.000063 0.000000 0.000006 -0.001525 0.000030 20 H -0.000919 -0.000021 -0.000000 0.000000 0.000085 0.000000 21 H 0.000707 0.000085 0.000000 0.000000 -0.000021 -0.000000 22 H 0.005240 -0.001525 0.000030 0.000006 0.000063 0.000000 23 H 0.022864 0.001609 -0.000039 -0.000264 -0.002174 -0.002354 24 C -1.885100 0.060616 -0.062731 -0.121408 -0.737160 0.058720 25 C 10.009831 -0.737160 0.058720 -0.121408 0.060616 -0.062731 26 C -0.737160 5.827357 0.434590 0.343545 -0.423549 0.011939 27 O 0.058720 0.434590 7.976128 -0.021803 0.011939 0.001403 28 O -0.121408 0.343545 -0.021803 7.957861 0.343545 -0.021803 29 C 0.060616 -0.423549 0.011939 0.343545 5.827357 0.434590 30 O -0.062731 0.011939 0.001403 -0.021803 0.434590 7.976128 31 H 0.414611 -0.088116 -0.003804 0.000321 0.022558 0.000819 32 H -0.077465 0.022558 0.000819 0.000321 -0.088116 -0.003804 33 H -0.026306 -0.002174 -0.002354 -0.000264 0.001609 -0.000039 31 32 33 1 C 0.002963 -0.010448 0.351717 2 C 0.046687 0.018218 -0.074642 3 C 0.018218 0.046687 0.055121 4 C -0.002405 0.004910 -0.000011 5 C 0.000706 0.001339 0.001325 6 C 0.001339 0.000706 0.005002 7 C 0.004910 -0.002405 0.017053 8 H -0.000051 0.000001 0.005360 9 H -0.000001 0.000000 -0.000039 10 H 0.000000 -0.000001 -0.000004 11 H 0.000001 -0.000051 0.000029 12 C -0.010448 0.002963 0.002268 13 C -0.020051 0.010225 0.051382 14 C 0.010225 -0.020051 -0.040080 15 C 0.002556 -0.000423 -0.031821 16 C -0.000551 -0.002254 -0.006081 17 C -0.002254 -0.000551 -0.000931 18 C -0.000423 0.002556 -0.004854 19 H -0.000011 0.000041 0.000031 20 H -0.000001 0.000002 -0.000004 21 H 0.000002 -0.000001 -0.000036 22 H 0.000041 -0.000011 0.004881 23 H -0.000130 -0.006755 0.000000 24 C -0.077465 0.414611 0.022864 25 C 0.414611 -0.077465 -0.026306 26 C -0.088116 0.022558 -0.002174 27 O -0.003804 0.000819 -0.002354 28 O 0.000321 0.000321 -0.000264 29 C 0.022558 -0.088116 0.001609 30 O 0.000819 -0.003804 -0.000039 31 H 0.577007 -0.010679 -0.006755 32 H -0.010679 0.577007 -0.000130 33 H -0.006755 -0.000130 0.568085 Mulliken charges: 1 1 C 0.029364 2 C -0.026413 3 C -0.026413 4 C -0.085573 5 C -0.087815 6 C -0.087815 7 C -0.085573 8 H 0.094195 9 H 0.089147 10 H 0.089147 11 H 0.094195 12 C 0.029364 13 C -0.039339 14 C -0.039339 15 C -0.094044 16 C -0.080207 17 C -0.080207 18 C -0.094044 19 H 0.090502 20 H 0.088699 21 H 0.088699 22 H 0.090502 23 H 0.109798 24 C 0.049373 25 C 0.049373 26 C 0.312256 27 O -0.364575 28 O -0.411101 29 C 0.312256 30 O -0.364575 31 H 0.120184 32 H 0.120184 33 H 0.109798 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139162 2 C -0.026413 3 C -0.026413 4 C 0.008622 5 C 0.001332 6 C 0.001332 7 C 0.008622 12 C 0.139162 13 C -0.039339 14 C -0.039339 15 C -0.003543 16 C 0.008492 17 C 0.008492 18 C -0.003543 24 C 0.169557 25 C 0.169557 26 C 0.312256 27 O -0.364575 28 O -0.411101 29 C 0.312256 30 O -0.364575 Electronic spatial extent (au): = 4676.8027 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1573 Y= 4.6458 Z= -0.0000 Tot= 4.7878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8138 YY= -128.0571 ZZ= -121.2600 XY= 11.8311 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5632 YY= -5.6801 ZZ= 1.1170 XY= 11.8311 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6502 YYY= 54.6004 ZZZ= -0.0000 XYY= -25.2462 XXY= -27.1101 XXZ= 0.0000 XZZ= -22.5603 YZZ= 31.9541 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1700.0457 YYYY= -3237.1919 ZZZZ= -1260.2724 XXXY= 43.4839 XXXZ= -0.0000 YYYX= 33.1393 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -892.6420 XXZZ= -516.3348 YYZZ= -793.7903 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 59.8113 N-N= 1.644798611578D+03 E-N=-5.430317725397D+03 KE= 9.154180328832D+02 Symmetry A' KE= 5.001876298575D+02 Symmetry A" KE= 4.152304030256D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C18H12O3\ESSELMAN\18-Ja n-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C18H12O3 Diels-Alder adduct anthracene maleic anhydride\\0,1\C,-0.0023718035,-0.0171311154,0.0187 763264\C,-0.0401049177,0.0036515458,1.5349457837\C,1.232021239,0.00365 15461,2.1211487702\C,1.3666967317,0.0355555789,3.5012125849\C,0.223004 4756,0.056642587,4.2988728435\C,-1.0400333318,0.0566425868,3.716857820 1\C,-1.1767156368,0.0355555784,2.3291936633\H,-2.1614332025,0.04696065 69,1.8758991236\H,-1.9234353239,0.077532029,4.3435111448\H,0.320574220 1,0.0775320294,5.3775635378\H,2.3510578215,0.0469606578,3.9552807171\C ,2.3600844317,-0.0171311149,1.10740963\C,2.1258168667,-1.1974874288,0. 1822684203\C,0.8531157781,-1.197487429,-0.4041994981\C,0.4884915573,-2 .2057195412,-1.2828064358\C,1.3978239161,-3.2242297734,-1.5727784964\C ,2.660263424,-3.2242297732,-0.9910391729\C,3.030622187,-2.2057195408,- 0.1113781468\H,4.0158849149,-2.2074136188,0.3418636894\H,3.3604182379, -4.0188871869,-1.2190888155\H,1.1162948656,-4.0188871873,-2.2531936612 \H,-0.4961836596,-2.2074136197,-1.7373232369\H,3.3440847911,-0.0293814 621,1.5732521497\C,2.1920183005,1.2535603736,0.2032687671\C,0.79414045 42,1.2535603734,-0.440881315\C,0.1608190167,2.549909214,0.0287596308\O ,-0.9205445769,2.9816916059,-0.2160602199\O,1.0526285297,3.2447521035, 0.8370214111\C,2.2464701939,2.5499092144,0.9898395854\O,3.1351415907,2 .9816916067,1.6528230911\H,0.830680273,1.2756789371,-1.5309782699\H,2. 996960293,1.2756789375,-0.5327440849\H,-0.9958057862,-0.0293814629,-0. 4265941738\\Version=ES64L-G16RevC.01\State=1-A'\HF=-919.1091377\RMSD=5 .101e-09\RMSF=7.531e-05\Dipole=0.2572597,-1.7805272,-0.5582823\Quadrup ole=2.2909905,-9.9997737,7.7087833,-0.0365404,-3.1695857,0.0792967\PG= CS [SG(O1),X(C18H12O2)]\\@ The archive entry for this job was punched. RESEARCH IS WHAT I AM DOING WHEN I DON'T KNOW WHAT I AM DOING. -- WERNER VON BRAUN Job cpu time: 0 days 3 hours 38 minutes 10.8 seconds. Elapsed time: 0 days 3 hours 39 minutes 3.3 seconds. File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 18 18:37:04 2025. 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-1704971/199566/Gau-601305.chk" ------------------------------------------------------- C18H12O3 Diels-Alder adduct anthracene maleic anhydride ------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0023718035,-0.0171311154,0.0187763264 C,0,-0.0401049177,0.0036515458,1.5349457837 C,0,1.232021239,0.0036515461,2.1211487702 C,0,1.3666967317,0.0355555789,3.5012125849 C,0,0.2230044756,0.056642587,4.2988728435 C,0,-1.0400333318,0.0566425868,3.7168578201 C,0,-1.1767156368,0.0355555784,2.3291936633 H,0,-2.1614332025,0.0469606569,1.8758991236 H,0,-1.9234353239,0.077532029,4.3435111448 H,0,0.3205742201,0.0775320294,5.3775635378 H,0,2.3510578215,0.0469606578,3.9552807171 C,0,2.3600844317,-0.0171311149,1.10740963 C,0,2.1258168667,-1.1974874288,0.1822684203 C,0,0.8531157781,-1.197487429,-0.4041994981 C,0,0.4884915573,-2.2057195412,-1.2828064358 C,0,1.3978239161,-3.2242297734,-1.5727784964 C,0,2.660263424,-3.2242297732,-0.9910391729 C,0,3.030622187,-2.2057195408,-0.1113781468 H,0,4.0158849149,-2.2074136188,0.3418636894 H,0,3.3604182379,-4.0188871869,-1.2190888155 H,0,1.1162948656,-4.0188871873,-2.2531936612 H,0,-0.4961836596,-2.2074136197,-1.7373232369 H,0,3.3440847911,-0.0293814621,1.5732521497 C,0,2.1920183005,1.2535603736,0.2032687671 C,0,0.7941404542,1.2535603734,-0.440881315 C,0,0.1608190167,2.549909214,0.0287596308 O,0,-0.9205445769,2.9816916059,-0.2160602199 O,0,1.0526285297,3.2447521035,0.8370214111 C,0,2.2464701939,2.5499092144,0.9898395854 O,0,3.1351415907,2.9816916067,1.6528230911 H,0,0.830680273,1.2756789371,-1.5309782699 H,0,2.996960293,1.2756789375,-0.5327440849 H,0,-0.9958057862,-0.0293814629,-0.4265941738 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.5179 calculate D2E/DX2 analytically ! ! R3 R(1,25) 1.5686 calculate D2E/DX2 analytically ! ! R4 R(1,33) 1.0888 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4007 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.387 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.387 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.5168 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3945 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0841 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3945 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.5179 calculate D2E/DX2 analytically ! ! R17 R(12,23) 1.0888 calculate D2E/DX2 analytically ! ! R18 R(12,24) 1.5686 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4013 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.3862 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3862 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.3958 calculate D2E/DX2 analytically ! ! R23 R(15,22) 1.0845 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.39 calculate D2E/DX2 analytically ! ! R25 R(16,21) 1.0834 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.3958 calculate D2E/DX2 analytically ! ! R27 R(17,20) 1.0834 calculate D2E/DX2 analytically ! ! R28 R(18,19) 1.0845 calculate D2E/DX2 analytically ! ! R29 R(24,25) 1.5392 calculate D2E/DX2 analytically ! ! R30 R(24,29) 1.5173 calculate D2E/DX2 analytically ! ! R31 R(24,32) 1.0909 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.5173 calculate D2E/DX2 analytically ! ! R33 R(25,31) 1.0909 calculate D2E/DX2 analytically ! ! R34 R(26,27) 1.1898 calculate D2E/DX2 analytically ! ! R35 R(26,28) 1.3898 calculate D2E/DX2 analytically ! ! R36 R(28,29) 1.3898 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.1898 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 107.6513 calculate D2E/DX2 analytically ! ! A2 A(2,1,25) 107.1251 calculate D2E/DX2 analytically ! ! A3 A(2,1,33) 112.7275 calculate D2E/DX2 analytically ! ! A4 A(14,1,25) 105.1948 calculate D2E/DX2 analytically ! ! A5 A(14,1,33) 113.0487 calculate D2E/DX2 analytically ! ! A6 A(25,1,33) 110.6451 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.3126 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 126.3783 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.3053 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.3053 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 113.3126 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 126.3783 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.3306 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.342 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.3271 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.3621 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.7345 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.9028 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.3621 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 119.9028 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7345 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 119.3306 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.342 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 120.3271 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 107.6513 calculate D2E/DX2 analytically ! ! A26 A(3,12,23) 112.7275 calculate D2E/DX2 analytically ! ! A27 A(3,12,24) 107.1251 calculate D2E/DX2 analytically ! ! A28 A(13,12,23) 113.0487 calculate D2E/DX2 analytically ! ! A29 A(13,12,24) 105.1948 calculate D2E/DX2 analytically ! ! A30 A(23,12,24) 110.6451 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 113.2814 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 126.4403 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 120.2764 calculate D2E/DX2 analytically ! ! A34 A(1,14,13) 113.2814 calculate D2E/DX2 analytically ! ! A35 A(1,14,15) 126.4403 calculate D2E/DX2 analytically ! ! A36 A(13,14,15) 120.2764 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 119.4096 calculate D2E/DX2 analytically ! ! A38 A(14,15,22) 120.3718 calculate D2E/DX2 analytically ! ! A39 A(16,15,22) 120.2177 calculate D2E/DX2 analytically ! ! A40 A(15,16,17) 120.3132 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 119.7624 calculate D2E/DX2 analytically ! ! A42 A(17,16,21) 119.9243 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 120.3132 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 119.9243 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 119.7624 calculate D2E/DX2 analytically ! ! A46 A(13,18,17) 119.4096 calculate D2E/DX2 analytically ! ! A47 A(13,18,19) 120.3718 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 120.2177 calculate D2E/DX2 analytically ! ! A49 A(12,24,25) 109.7884 calculate D2E/DX2 analytically ! ! A50 A(12,24,29) 112.9219 calculate D2E/DX2 analytically ! ! A51 A(12,24,32) 109.0415 calculate D2E/DX2 analytically ! ! A52 A(25,24,29) 104.4509 calculate D2E/DX2 analytically ! ! A53 A(25,24,32) 112.8157 calculate D2E/DX2 analytically ! ! A54 A(29,24,32) 107.8151 calculate D2E/DX2 analytically ! ! A55 A(1,25,24) 109.7884 calculate D2E/DX2 analytically ! ! A56 A(1,25,26) 112.9219 calculate D2E/DX2 analytically ! ! A57 A(1,25,31) 109.0415 calculate D2E/DX2 analytically ! ! A58 A(24,25,26) 104.4509 calculate D2E/DX2 analytically ! ! A59 A(24,25,31) 112.8157 calculate D2E/DX2 analytically ! ! A60 A(26,25,31) 107.8151 calculate D2E/DX2 analytically ! ! A61 A(25,26,27) 128.7342 calculate D2E/DX2 analytically ! ! A62 A(25,26,28) 109.8365 calculate D2E/DX2 analytically ! ! A63 A(27,26,28) 121.4282 calculate D2E/DX2 analytically ! ! A64 A(26,28,29) 111.421 calculate D2E/DX2 analytically ! ! A65 A(24,29,28) 109.8365 calculate D2E/DX2 analytically ! ! A66 A(24,29,30) 128.7342 calculate D2E/DX2 analytically ! ! A67 A(28,29,30) 121.4282 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 53.9301 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,7) -126.7903 calculate D2E/DX2 analytically ! ! D3 D(25,1,2,3) -58.7667 calculate D2E/DX2 analytically ! ! D4 D(25,1,2,7) 120.5128 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,3) 179.2915 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,7) -1.4289 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,13) -53.9117 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 126.5845 calculate D2E/DX2 analytically ! ! D9 D(25,1,14,13) 60.0812 calculate D2E/DX2 analytically ! ! D10 D(25,1,14,15) -119.4225 calculate D2E/DX2 analytically ! ! D11 D(33,1,14,13) -179.0814 calculate D2E/DX2 analytically ! ! D12 D(33,1,14,15) 1.4149 calculate D2E/DX2 analytically ! ! D13 D(2,1,25,24) 56.5675 calculate D2E/DX2 analytically ! ! D14 D(2,1,25,26) -59.5423 calculate D2E/DX2 analytically ! ! D15 D(2,1,25,31) -179.3672 calculate D2E/DX2 analytically ! ! D16 D(14,1,25,24) -57.7925 calculate D2E/DX2 analytically ! ! D17 D(14,1,25,26) -173.9023 calculate D2E/DX2 analytically ! ! D18 D(14,1,25,31) 66.2728 calculate D2E/DX2 analytically ! ! D19 D(33,1,25,24) 179.8048 calculate D2E/DX2 analytically ! ! D20 D(33,1,25,26) 63.6949 calculate D2E/DX2 analytically ! ! D21 D(33,1,25,31) -56.13 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 179.3282 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,12) -179.3282 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) -179.7509 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) 0.0688 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) -0.5172 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) 179.3025 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) 0.5172 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) -179.3025 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 179.7509 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) -0.0688 calculate D2E/DX2 analytically ! ! D34 D(2,3,12,13) -53.9301 calculate D2E/DX2 analytically ! ! D35 D(2,3,12,23) -179.2915 calculate D2E/DX2 analytically ! ! D36 D(2,3,12,24) 58.7667 calculate D2E/DX2 analytically ! ! D37 D(4,3,12,13) 126.7903 calculate D2E/DX2 analytically ! ! D38 D(4,3,12,23) 1.4289 calculate D2E/DX2 analytically ! ! D39 D(4,3,12,24) -120.5128 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) -0.5175 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,10) 179.7525 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,6) 179.3022 calculate D2E/DX2 analytically ! ! D43 D(11,4,5,10) -0.4278 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,9) -179.7295 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,7) 179.7295 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D48 D(5,6,7,2) 0.5175 calculate D2E/DX2 analytically ! ! D49 D(5,6,7,8) -179.3022 calculate D2E/DX2 analytically ! ! D50 D(9,6,7,2) -179.7525 calculate D2E/DX2 analytically ! ! D51 D(9,6,7,8) 0.4278 calculate D2E/DX2 analytically ! ! D52 D(3,12,13,14) 53.9117 calculate D2E/DX2 analytically ! ! D53 D(3,12,13,18) -126.5845 calculate D2E/DX2 analytically ! ! D54 D(23,12,13,14) 179.0814 calculate D2E/DX2 analytically ! ! D55 D(23,12,13,18) -1.4149 calculate D2E/DX2 analytically ! ! D56 D(24,12,13,14) -60.0812 calculate D2E/DX2 analytically ! ! D57 D(24,12,13,18) 119.4225 calculate D2E/DX2 analytically ! ! D58 D(3,12,24,25) -56.5675 calculate D2E/DX2 analytically ! ! D59 D(3,12,24,29) 59.5423 calculate D2E/DX2 analytically ! ! D60 D(3,12,24,32) 179.3672 calculate D2E/DX2 analytically ! ! D61 D(13,12,24,25) 57.7925 calculate D2E/DX2 analytically ! ! D62 D(13,12,24,29) 173.9023 calculate D2E/DX2 analytically ! ! D63 D(13,12,24,32) -66.2728 calculate D2E/DX2 analytically ! ! D64 D(23,12,24,25) -179.8048 calculate D2E/DX2 analytically ! ! D65 D(23,12,24,29) -63.6949 calculate D2E/DX2 analytically ! ! D66 D(23,12,24,32) 56.13 calculate D2E/DX2 analytically ! ! D67 D(12,13,14,1) 0.0 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) 179.5377 calculate D2E/DX2 analytically ! ! D69 D(18,13,14,1) -179.5377 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D71 D(12,13,18,17) -179.7905 calculate D2E/DX2 analytically ! ! D72 D(12,13,18,19) 0.5476 calculate D2E/DX2 analytically ! ! D73 D(14,13,18,17) -0.3183 calculate D2E/DX2 analytically ! ! D74 D(14,13,18,19) -179.9803 calculate D2E/DX2 analytically ! ! D75 D(1,14,15,16) 179.7905 calculate D2E/DX2 analytically ! ! D76 D(1,14,15,22) -0.5476 calculate D2E/DX2 analytically ! ! D77 D(13,14,15,16) 0.3183 calculate D2E/DX2 analytically ! ! D78 D(13,14,15,22) 179.9803 calculate D2E/DX2 analytically ! ! D79 D(14,15,16,17) -0.3185 calculate D2E/DX2 analytically ! ! D80 D(14,15,16,21) 179.5653 calculate D2E/DX2 analytically ! ! D81 D(22,15,16,17) -179.9809 calculate D2E/DX2 analytically ! ! D82 D(22,15,16,21) -0.0972 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,18) 0.0 calculate D2E/DX2 analytically ! ! D84 D(15,16,17,20) 179.8836 calculate D2E/DX2 analytically ! ! D85 D(21,16,17,18) -179.8836 calculate D2E/DX2 analytically ! ! D86 D(21,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D87 D(16,17,18,13) 0.3185 calculate D2E/DX2 analytically ! ! D88 D(16,17,18,19) 179.9809 calculate D2E/DX2 analytically ! ! D89 D(20,17,18,13) -179.5653 calculate D2E/DX2 analytically ! ! D90 D(20,17,18,19) 0.0972 calculate D2E/DX2 analytically ! ! D91 D(12,24,25,1) 0.0 calculate D2E/DX2 analytically ! ! D92 D(12,24,25,26) 121.3431 calculate D2E/DX2 analytically ! ! D93 D(12,24,25,31) -121.838 calculate D2E/DX2 analytically ! ! D94 D(29,24,25,1) -121.3431 calculate D2E/DX2 analytically ! ! D95 D(29,24,25,26) 0.0 calculate D2E/DX2 analytically ! ! D96 D(29,24,25,31) 116.8189 calculate D2E/DX2 analytically ! ! D97 D(32,24,25,1) 121.838 calculate D2E/DX2 analytically ! ! D98 D(32,24,25,26) -116.8189 calculate D2E/DX2 analytically ! ! D99 D(32,24,25,31) 0.0 calculate D2E/DX2 analytically ! ! D100 D(12,24,29,28) -119.6265 calculate D2E/DX2 analytically ! ! D101 D(12,24,29,30) 60.7618 calculate D2E/DX2 analytically ! ! D102 D(25,24,29,28) -0.3808 calculate D2E/DX2 analytically ! ! D103 D(25,24,29,30) -179.9925 calculate D2E/DX2 analytically ! ! D104 D(32,24,29,28) 119.8458 calculate D2E/DX2 analytically ! ! D105 D(32,24,29,30) -59.7659 calculate D2E/DX2 analytically ! ! D106 D(1,25,26,27) -60.7618 calculate D2E/DX2 analytically ! ! D107 D(1,25,26,28) 119.6265 calculate D2E/DX2 analytically ! ! D108 D(24,25,26,27) 179.9925 calculate D2E/DX2 analytically ! ! D109 D(24,25,26,28) 0.3808 calculate D2E/DX2 analytically ! ! D110 D(31,25,26,27) 59.7659 calculate D2E/DX2 analytically ! ! D111 D(31,25,26,28) -119.8458 calculate D2E/DX2 analytically ! ! D112 D(25,26,28,29) -0.6545 calculate D2E/DX2 analytically ! ! D113 D(27,26,28,29) 179.7004 calculate D2E/DX2 analytically ! ! D114 D(26,28,29,24) 0.6545 calculate D2E/DX2 analytically ! ! D115 D(26,28,29,30) -179.7004 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 -0.002372 -0.017131 0.018776 2 6 0 -0.040105 0.003652 1.534946 3 6 0 1.232021 0.003652 2.121149 4 6 0 1.366697 0.035556 3.501213 5 6 0 0.223004 0.056643 4.298873 6 6 0 -1.040033 0.056643 3.716858 7 6 0 -1.176716 0.035556 2.329194 8 1 0 -2.161433 0.046961 1.875899 9 1 0 -1.923435 0.077532 4.343511 10 1 0 0.320574 0.077532 5.377564 11 1 0 2.351058 0.046961 3.955281 12 6 0 2.360084 -0.017131 1.107410 13 6 0 2.125817 -1.197487 0.182268 14 6 0 0.853116 -1.197487 -0.404199 15 6 0 0.488492 -2.205720 -1.282806 16 6 0 1.397824 -3.224230 -1.572778 17 6 0 2.660263 -3.224230 -0.991039 18 6 0 3.030622 -2.205720 -0.111378 19 1 0 4.015885 -2.207414 0.341864 20 1 0 3.360418 -4.018887 -1.219089 21 1 0 1.116295 -4.018887 -2.253194 22 1 0 -0.496184 -2.207414 -1.737323 23 1 0 3.344085 -0.029381 1.573252 24 6 0 2.192018 1.253560 0.203269 25 6 0 0.794140 1.253560 -0.440881 26 6 0 0.160819 2.549909 0.028760 27 8 0 -0.920545 2.981692 -0.216060 28 8 0 1.052629 3.244752 0.837021 29 6 0 2.246470 2.549909 0.989840 30 8 0 3.135142 2.981692 1.652823 31 1 0 0.830680 1.275679 -1.530978 32 1 0 2.996960 1.275679 -0.532744 33 1 0 -0.995806 -0.029381 -0.426594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516781 0.000000 3 C 2.438058 1.400692 0.000000 4 C 3.742257 2.417915 1.386986 0.000000 5 C 4.286661 2.776928 2.400709 1.394539 0.000000 6 C 3.841613 2.400709 2.776928 2.416464 1.390685 7 C 2.592275 1.386986 2.417915 2.800460 2.416464 8 H 2.848606 2.148990 3.402581 3.884517 3.399476 9 H 4.733157 3.382371 3.860215 3.396498 2.147006 10 H 5.369344 3.860215 3.382371 2.148680 1.083296 11 H 4.586808 3.402581 2.148990 1.084101 2.155635 12 C 2.601215 2.438058 1.516781 2.592275 3.841613 13 C 2.439090 2.822001 2.449666 3.621056 4.705313 14 C 1.517896 2.449666 2.822001 4.127518 4.908031 15 C 2.593257 3.619456 4.125660 5.355502 6.028591 16 C 3.844356 4.705827 4.908341 6.030966 6.827929 17 C 4.288920 4.908341 4.705827 5.699109 6.684873 18 C 3.742447 4.125660 3.619456 4.565389 5.696605 19 H 4.587822 4.771091 3.975495 4.693676 5.930414 20 H 5.371659 5.943827 5.645182 6.534116 7.543289 21 H 4.735749 5.645182 5.943827 7.043749 7.767721 22 H 2.850451 3.975495 4.771091 5.995289 6.486821 23 H 3.689894 3.384568 2.182222 2.762483 4.144581 24 C 2.542448 2.884096 2.482364 3.611250 4.699319 25 C 1.568558 2.482364 2.884096 4.165508 4.921796 26 C 2.572242 2.965197 3.465400 4.453543 4.945110 27 O 3.145016 3.565097 4.354860 5.265862 5.499840 28 O 3.524547 3.490831 3.490831 4.182762 4.778780 29 C 3.548232 3.465400 2.965197 3.661007 4.610910 30 O 4.637568 4.354860 3.565097 3.901751 4.902860 31 H 2.183363 3.431648 3.888079 5.210390 5.986859 32 H 3.312329 3.888079 3.431648 4.524210 5.703105 33 H 1.088768 2.182222 3.384568 4.584027 4.880875 6 7 8 9 10 6 C 0.000000 7 C 1.394539 0.000000 8 H 2.155635 1.084101 0.000000 9 H 1.083296 2.148680 2.479251 0.000000 10 H 2.147006 3.396498 4.292196 2.470798 0.000000 11 H 3.399476 3.884517 4.968541 4.292196 2.479251 12 C 4.286661 3.742257 4.586808 5.369344 4.733157 13 C 4.908031 4.127518 4.774678 5.944582 5.645854 14 C 4.705313 3.621056 3.979322 5.645854 5.944582 15 C 5.696605 4.565389 4.698307 6.533458 7.042866 16 C 6.684873 5.699109 5.938213 7.545520 7.769772 17 C 6.827929 6.030966 6.493749 7.769772 7.545520 18 C 6.028591 5.355502 5.998440 7.042866 6.533458 19 H 6.486821 5.995289 6.752387 7.517292 6.650908 20 H 7.767721 7.043749 7.523358 8.697257 8.338892 21 H 7.543289 6.534116 6.657629 8.338892 8.697257 22 H 5.930414 4.693676 4.572815 6.650908 7.517292 23 H 4.880875 4.584027 5.514359 5.952523 4.860641 24 C 4.921796 4.165508 4.817273 5.954965 5.626604 25 C 4.699319 3.611250 3.944461 5.626604 5.954965 26 C 4.610910 3.661007 3.881949 5.392017 5.894733 27 O 4.902860 3.901751 3.811659 5.498147 6.423640 28 O 4.778780 4.182762 4.651379 5.584238 5.584238 29 C 4.945110 4.453543 5.145820 5.894733 5.392017 30 O 5.499840 5.265862 6.059382 6.423640 5.498147 31 H 5.703105 4.524210 4.697798 6.597752 7.030200 32 H 5.986859 5.210390 5.824117 7.030200 6.597752 33 H 4.144581 2.762483 2.581858 4.860641 5.952523 11 12 13 14 15 11 H 0.000000 12 C 2.848606 0.000000 13 C 3.979322 1.517896 0.000000 14 C 4.774678 2.439090 1.401325 0.000000 15 C 5.998440 3.742447 2.417397 1.386158 0.000000 16 C 6.493749 4.288920 2.778102 2.402076 1.395827 17 C 5.938213 3.844356 2.402076 2.778102 2.416420 18 C 4.698307 2.593257 1.386158 2.417397 2.799048 19 H 4.572815 2.850451 2.148902 3.402891 3.883563 20 H 6.657629 4.735749 3.383539 3.861464 3.396999 21 H 7.523358 5.371659 3.861464 3.383539 2.150201 22 H 6.752387 4.587822 3.402891 2.148902 1.084515 23 H 2.581858 1.088768 2.187118 3.388173 4.587802 24 C 3.944461 1.568558 2.452032 2.858201 4.132438 25 C 4.817273 2.542448 2.858201 2.452032 3.573357 26 C 5.145820 3.548232 4.234119 3.835324 4.944045 27 O 6.059382 4.637568 5.186957 4.543876 5.480198 28 O 4.651379 3.524547 4.616701 4.616701 5.875335 29 C 3.881949 2.572242 3.835324 4.234119 5.556205 30 O 3.811659 3.145016 4.543876 5.186957 6.521649 31 H 5.824117 3.312329 3.275537 2.717846 3.506967 32 H 4.697798 2.183363 2.717846 3.275537 4.356047 33 H 5.514359 3.689894 3.388173 2.187118 2.769961 16 17 18 19 20 16 C 0.000000 17 C 1.390027 0.000000 18 C 2.416420 1.395827 0.000000 19 H 3.399119 2.155981 1.084515 0.000000 20 H 2.146708 1.083376 2.150201 2.479445 0.000000 21 H 1.083376 2.146708 3.396999 4.292247 2.470923 22 H 2.155981 3.399119 3.883563 4.968076 4.292247 23 H 4.887995 4.153343 2.769961 2.590648 4.869660 24 C 4.882181 4.657921 3.573357 3.914593 5.584529 25 C 4.657921 4.882181 4.132438 4.792772 5.915242 26 C 6.118479 6.374001 5.556205 6.131206 7.412398 27 O 6.762320 7.206680 6.521649 7.183761 8.266850 28 O 6.911875 6.911875 5.875335 6.225125 7.893918 29 C 6.374001 6.118479 4.944045 5.116915 7.019212 30 O 7.206680 6.762320 5.480198 5.424125 7.570121 31 H 4.535700 4.887544 4.356047 5.077893 5.876162 32 H 4.887544 4.535700 3.506967 3.732972 5.351224 33 H 4.153343 4.887995 4.587802 5.518278 5.959941 21 22 23 24 25 21 H 0.000000 22 H 2.479445 0.000000 23 H 5.959941 5.518278 0.000000 24 C 5.915242 4.792772 2.202283 0.000000 25 C 5.584529 3.914593 3.493550 1.539153 0.000000 26 C 7.019212 5.116915 4.378513 2.415935 1.517293 27 O 7.570121 5.424125 5.518629 3.584735 2.444816 28 O 7.893918 6.225125 4.063589 2.380062 2.380062 29 C 7.412398 6.131206 2.863192 1.517293 2.415935 30 O 8.266850 7.183761 3.019362 2.444816 3.584735 31 H 5.351224 3.732972 4.201979 2.204845 1.090933 32 H 5.876162 5.077893 2.501779 1.090933 2.204845 33 H 4.869660 2.590648 4.778497 3.493550 2.202283 26 27 28 29 30 26 C 0.000000 27 O 1.189840 0.000000 28 O 1.389755 2.252020 0.000000 29 C 2.296435 3.416228 1.389755 0.000000 30 O 3.416228 4.465570 2.252020 1.189840 0.000000 31 H 2.122536 2.776018 3.087707 3.159533 4.284578 32 H 3.159533 4.284578 3.087707 2.122536 2.776018 33 H 2.863192 3.019362 4.063589 4.378513 5.518629 31 32 33 31 H 0.000000 32 H 2.385213 0.000000 33 H 2.501779 4.201979 0.000000 Stoichiometry C18H12O3 Framework group CS[SG(O),X(C18H12O2)] Deg. of freedom 47 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118442 0.354339 1.300608 2 6 0 -1.037858 -0.422373 0.700346 3 6 0 -1.037858 -0.422373 -0.700346 4 6 0 -2.023976 -1.101686 -1.400230 5 6 0 -3.021074 -1.775235 -0.695343 6 6 0 -3.021074 -1.775235 0.695343 7 6 0 -2.023976 -1.101686 1.400230 8 1 0 -2.018116 -1.111479 2.484271 9 1 0 -3.796754 -2.304564 1.235399 10 1 0 -3.796754 -2.304564 -1.235399 11 1 0 -2.018116 -1.111479 -2.484271 12 6 0 0.118442 0.354339 -1.300608 13 6 0 0.097161 1.748477 -0.700663 14 6 0 0.097161 1.748477 0.700663 15 6 0 0.088549 2.945537 1.399524 16 6 0 0.073124 4.150426 0.695013 17 6 0 0.073124 4.150426 -0.695013 18 6 0 0.088549 2.945537 -1.399524 19 1 0 0.088214 2.947340 -2.484038 20 1 0 0.059197 5.089269 -1.235462 21 1 0 0.059197 5.089269 1.235462 22 1 0 0.088214 2.947340 2.484038 23 1 0 0.102315 0.358465 -2.389249 24 6 0 1.440600 -0.301616 -0.769576 25 6 0 1.440600 -0.301616 0.769576 26 6 0 1.567531 -1.765412 1.148218 27 8 0 1.609925 -2.252892 2.232785 28 8 0 1.643821 -2.544638 -0.000000 29 6 0 1.567531 -1.765412 -1.148218 30 8 0 1.609925 -2.252892 -2.232785 31 1 0 2.295463 0.227903 1.192606 32 1 0 2.295463 0.227903 -1.192606 33 1 0 0.102315 0.358465 2.389249 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4776706 0.3033535 0.2717561 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 347 symmetry adapted cartesian basis functions of A' symmetry. There are 334 symmetry adapted cartesian basis functions of A" symmetry. There are 325 symmetry adapted basis functions of A' symmetry. There are 314 symmetry adapted basis functions of A" symmetry. 639 basis functions, 978 primitive gaussians, 681 cartesian basis functions 72 alpha electrons 72 beta electrons nuclear repulsion energy 1644.7986115778 Hartrees. NAtoms= 33 NActive= 33 NUniq= 17 SFac= 3.77D+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= 639 RedAO= T EigKep= 1.14D-06 NBF= 325 314 NBsUse= 635 1.00D-06 EigRej= 8.25D-07 NBFU= 325 310 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199566/Gau-601305.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -919.109137697 A.U. after 2 cycles NFock= 2 Conv=0.14D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 635 NBasis= 639 NAE= 72 NBE= 72 NFC= 0 NFV= 0 NROrb= 635 NOA= 72 NOB= 72 NVA= 563 NVB= 563 **** Warning!!: The largest alpha MO coefficient is 0.16177978D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 34 centers at a time, making 1 passes. 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=111111111111111111111111111111111 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 54. 54 vectors produced by pass 0 Test12= 7.51D-14 1.85D-09 XBig12= 2.64D+02 6.05D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.51D-14 1.85D-09 XBig12= 1.08D+02 2.07D+00. 54 vectors produced by pass 2 Test12= 7.51D-14 1.85D-09 XBig12= 6.72D+00 2.68D-01. 54 vectors produced by pass 3 Test12= 7.51D-14 1.85D-09 XBig12= 1.06D-01 3.47D-02. 54 vectors produced by pass 4 Test12= 7.51D-14 1.85D-09 XBig12= 1.04D-03 3.25D-03. 54 vectors produced by pass 5 Test12= 7.51D-14 1.85D-09 XBig12= 5.72D-06 2.00D-04. 48 vectors produced by pass 6 Test12= 7.51D-14 1.85D-09 XBig12= 2.59D-08 1.43D-05. 17 vectors produced by pass 7 Test12= 7.51D-14 1.85D-09 XBig12= 7.29D-11 6.71D-07. 3 vectors produced by pass 8 Test12= 7.51D-14 1.85D-09 XBig12= 1.72D-13 3.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.34D-14 Solved reduced A of dimension 392 with 54 vectors. Isotropic polarizability for W= 0.000000 200.93 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 (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.20479 -19.14261 -19.14259 -10.32867 -10.32865 Alpha occ. eigenvalues -- -10.22589 -10.22567 -10.21872 -10.21869 -10.19979 Alpha occ. eigenvalues -- -10.19926 -10.19669 -10.19615 -10.19217 -10.19214 Alpha occ. eigenvalues -- -10.18975 -10.18918 -10.18819 -10.18816 -10.18571 Alpha occ. eigenvalues -- -10.18514 -1.15268 -1.09082 -1.05063 -0.92714 Alpha occ. eigenvalues -- -0.87353 -0.85445 -0.81240 -0.79571 -0.76631 Alpha occ. eigenvalues -- -0.76014 -0.74691 -0.69548 -0.68112 -0.64593 Alpha occ. eigenvalues -- -0.62699 -0.62028 -0.61877 -0.58406 -0.56712 Alpha occ. eigenvalues -- -0.54375 -0.53307 -0.52229 -0.49891 -0.49497 Alpha occ. eigenvalues -- -0.48344 -0.47336 -0.46737 -0.46516 -0.45325 Alpha occ. eigenvalues -- -0.45257 -0.44795 -0.44012 -0.43348 -0.43030 Alpha occ. eigenvalues -- -0.42772 -0.40981 -0.39667 -0.39553 -0.37866 Alpha occ. eigenvalues -- -0.37209 -0.36613 -0.36136 -0.34778 -0.34741 Alpha occ. eigenvalues -- -0.34444 -0.31978 -0.29469 -0.27370 -0.27257 Alpha occ. eigenvalues -- -0.26852 -0.25456 Alpha virt. eigenvalues -- -0.04517 -0.03816 -0.03800 -0.03342 -0.01525 Alpha virt. eigenvalues -- -0.01477 -0.00766 0.00323 0.00418 0.00590 Alpha virt. eigenvalues -- 0.02338 0.02528 0.03315 0.03467 0.03936 Alpha virt. eigenvalues -- 0.04555 0.04663 0.05345 0.06026 0.06028 Alpha virt. eigenvalues -- 0.06625 0.07621 0.07868 0.08188 0.08767 Alpha virt. eigenvalues -- 0.09410 0.09538 0.10114 0.10300 0.10370 Alpha virt. eigenvalues -- 0.10950 0.11407 0.12378 0.12630 0.12715 Alpha virt. eigenvalues -- 0.12843 0.13193 0.13487 0.13572 0.13966 Alpha virt. eigenvalues -- 0.14514 0.14697 0.14700 0.14989 0.15384 Alpha virt. eigenvalues -- 0.15571 0.15684 0.15703 0.17090 0.17323 Alpha virt. eigenvalues -- 0.17880 0.18291 0.18670 0.18704 0.18826 Alpha virt. eigenvalues -- 0.18889 0.19366 0.19500 0.19594 0.20014 Alpha virt. eigenvalues -- 0.20293 0.20593 0.20877 0.21137 0.21163 Alpha virt. eigenvalues -- 0.21659 0.21693 0.22065 0.22175 0.22316 Alpha virt. eigenvalues -- 0.22709 0.22968 0.23640 0.23731 0.24601 Alpha virt. eigenvalues -- 0.24655 0.24903 0.25637 0.25861 0.26128 Alpha virt. eigenvalues -- 0.26364 0.26932 0.27169 0.27554 0.27740 Alpha virt. eigenvalues -- 0.27918 0.28161 0.28573 0.29091 0.29733 Alpha virt. eigenvalues -- 0.29981 0.29997 0.30957 0.31398 0.31456 Alpha virt. eigenvalues -- 0.31587 0.32078 0.32253 0.33220 0.33923 Alpha virt. eigenvalues -- 0.34333 0.34603 0.35154 0.35522 0.35531 Alpha virt. eigenvalues -- 0.35544 0.37277 0.37723 0.37749 0.38036 Alpha virt. eigenvalues -- 0.38265 0.39604 0.40512 0.40521 0.41046 Alpha virt. eigenvalues -- 0.41450 0.43503 0.43539 0.45102 0.45381 Alpha virt. eigenvalues -- 0.47456 0.48024 0.48388 0.49299 0.49957 Alpha virt. eigenvalues -- 0.50336 0.50671 0.51162 0.51445 0.51767 Alpha virt. eigenvalues -- 0.52690 0.53398 0.53741 0.53985 0.54866 Alpha virt. eigenvalues -- 0.55022 0.55793 0.56092 0.57113 0.57697 Alpha virt. eigenvalues -- 0.59161 0.59448 0.59677 0.60339 0.60988 Alpha virt. eigenvalues -- 0.61270 0.62356 0.62721 0.63146 0.63274 Alpha virt. eigenvalues -- 0.63365 0.63884 0.64085 0.64273 0.64386 Alpha virt. eigenvalues -- 0.64934 0.65498 0.65960 0.66685 0.66885 Alpha virt. eigenvalues -- 0.67297 0.67976 0.68078 0.68214 0.68425 Alpha virt. eigenvalues -- 0.69416 0.70357 0.70775 0.71062 0.71270 Alpha virt. eigenvalues -- 0.71722 0.71748 0.73345 0.74371 0.74408 Alpha virt. eigenvalues -- 0.75299 0.75449 0.77026 0.77279 0.77355 Alpha virt. eigenvalues -- 0.77461 0.78303 0.78467 0.79730 0.79741 Alpha virt. eigenvalues -- 0.80117 0.80502 0.80953 0.81247 0.82010 Alpha virt. eigenvalues -- 0.82262 0.82891 0.83247 0.83466 0.84670 Alpha virt. eigenvalues -- 0.84703 0.85150 0.85888 0.86607 0.87868 Alpha virt. eigenvalues -- 0.88080 0.88725 0.88793 0.91139 0.91488 Alpha virt. eigenvalues -- 0.92101 0.92362 0.94821 0.96631 0.97324 Alpha virt. eigenvalues -- 0.99549 1.00197 1.02431 1.03195 1.03406 Alpha virt. eigenvalues -- 1.04376 1.05258 1.06252 1.07001 1.07077 Alpha virt. eigenvalues -- 1.07673 1.11382 1.12097 1.13397 1.13649 Alpha virt. eigenvalues -- 1.15215 1.15703 1.16626 1.16703 1.16731 Alpha virt. eigenvalues -- 1.17045 1.17876 1.17933 1.19082 1.19810 Alpha virt. eigenvalues -- 1.20608 1.21135 1.21406 1.21698 1.22125 Alpha virt. eigenvalues -- 1.23333 1.23938 1.24856 1.25039 1.25697 Alpha virt. eigenvalues -- 1.26078 1.27253 1.28186 1.29862 1.30663 Alpha virt. eigenvalues -- 1.31416 1.32505 1.32872 1.33309 1.33900 Alpha virt. eigenvalues -- 1.34921 1.35896 1.35981 1.36741 1.38116 Alpha virt. eigenvalues -- 1.38125 1.38250 1.40308 1.40600 1.40731 Alpha virt. eigenvalues -- 1.41630 1.42386 1.43248 1.44155 1.44549 Alpha virt. eigenvalues -- 1.45379 1.46614 1.47942 1.48505 1.49563 Alpha virt. eigenvalues -- 1.50611 1.51618 1.52108 1.52412 1.53588 Alpha virt. eigenvalues -- 1.54288 1.56302 1.56517 1.56648 1.57443 Alpha virt. eigenvalues -- 1.58803 1.59796 1.61367 1.62006 1.63481 Alpha virt. eigenvalues -- 1.64829 1.65105 1.66802 1.67973 1.68049 Alpha virt. eigenvalues -- 1.69380 1.69729 1.70213 1.71437 1.71653 Alpha virt. eigenvalues -- 1.72648 1.73988 1.75899 1.76212 1.77518 Alpha virt. eigenvalues -- 1.77945 1.80452 1.81734 1.81826 1.86013 Alpha virt. eigenvalues -- 1.87350 1.88073 1.90097 1.91664 1.94679 Alpha virt. eigenvalues -- 1.95438 1.96953 1.98211 1.99476 2.00964 Alpha virt. eigenvalues -- 2.03418 2.04919 2.05743 2.11738 2.13406 Alpha virt. eigenvalues -- 2.15301 2.15533 2.16254 2.17032 2.18697 Alpha virt. eigenvalues -- 2.20448 2.23317 2.24068 2.25736 2.27250 Alpha virt. eigenvalues -- 2.27528 2.31354 2.32613 2.32877 2.35788 Alpha virt. eigenvalues -- 2.36374 2.38003 2.39334 2.45802 2.48149 Alpha virt. eigenvalues -- 2.56379 2.56935 2.58810 2.59786 2.60144 Alpha virt. eigenvalues -- 2.62705 2.63452 2.63683 2.65616 2.65824 Alpha virt. eigenvalues -- 2.67040 2.68007 2.68682 2.71021 2.71037 Alpha virt. eigenvalues -- 2.73032 2.75056 2.75222 2.76352 2.76618 Alpha virt. eigenvalues -- 2.77063 2.83341 2.83797 2.83990 2.84850 Alpha virt. eigenvalues -- 2.85286 2.86381 2.86943 2.87013 2.89577 Alpha virt. eigenvalues -- 2.91064 2.92239 2.93463 2.96507 2.97133 Alpha virt. eigenvalues -- 2.97188 2.98882 2.99656 3.00525 3.02067 Alpha virt. eigenvalues -- 3.03697 3.07475 3.07540 3.09633 3.09776 Alpha virt. eigenvalues -- 3.11085 3.11831 3.13312 3.14495 3.15649 Alpha virt. eigenvalues -- 3.17223 3.18331 3.19178 3.22370 3.22545 Alpha virt. eigenvalues -- 3.23246 3.23556 3.24981 3.27861 3.28629 Alpha virt. eigenvalues -- 3.28932 3.29977 3.30308 3.31118 3.31663 Alpha virt. eigenvalues -- 3.33709 3.34903 3.35057 3.37295 3.37890 Alpha virt. eigenvalues -- 3.38944 3.39499 3.40531 3.41772 3.43461 Alpha virt. eigenvalues -- 3.43772 3.44706 3.47262 3.48815 3.48853 Alpha virt. eigenvalues -- 3.49158 3.49295 3.51414 3.52245 3.52472 Alpha virt. eigenvalues -- 3.53276 3.53895 3.54129 3.55285 3.55865 Alpha virt. eigenvalues -- 3.57002 3.57405 3.57929 3.58286 3.59211 Alpha virt. eigenvalues -- 3.59501 3.60218 3.62393 3.63187 3.63972 Alpha virt. eigenvalues -- 3.64867 3.65848 3.66176 3.66779 3.67246 Alpha virt. eigenvalues -- 3.69723 3.69945 3.71223 3.72093 3.73289 Alpha virt. eigenvalues -- 3.75516 3.75543 3.76586 3.77278 3.77713 Alpha virt. eigenvalues -- 3.77964 3.78157 3.79295 3.79816 3.80393 Alpha virt. eigenvalues -- 3.82475 3.82481 3.83031 3.84985 3.85565 Alpha virt. eigenvalues -- 3.87101 3.87733 3.88562 3.90123 3.91082 Alpha virt. eigenvalues -- 3.91762 3.91936 3.93355 3.94676 3.95991 Alpha virt. eigenvalues -- 3.95992 3.98903 3.98945 3.99012 4.02302 Alpha virt. eigenvalues -- 4.03267 4.06561 4.07749 4.09928 4.12625 Alpha virt. eigenvalues -- 4.17636 4.20637 4.23163 4.23241 4.24566 Alpha virt. eigenvalues -- 4.26235 4.27291 4.27793 4.30009 4.31204 Alpha virt. eigenvalues -- 4.37894 4.43307 4.48026 4.50669 4.52953 Alpha virt. eigenvalues -- 4.56420 4.59105 4.60864 4.64889 4.67592 Alpha virt. eigenvalues -- 4.70798 4.74487 4.90654 4.92482 4.93362 Alpha virt. eigenvalues -- 4.93845 5.04343 5.09247 5.12413 5.25230 Alpha virt. eigenvalues -- 5.27312 5.30273 5.34689 5.43423 5.73430 Alpha virt. eigenvalues -- 6.04972 6.28887 6.76239 6.80013 6.83818 Alpha virt. eigenvalues -- 6.87307 6.89023 7.01812 7.06361 7.09046 Alpha virt. eigenvalues -- 7.11102 7.12935 7.22873 7.23790 7.26061 Alpha virt. eigenvalues -- 7.50142 7.52777 23.68573 23.71804 23.93522 Alpha virt. eigenvalues -- 23.94330 24.00870 24.01413 24.04315 24.04894 Alpha virt. eigenvalues -- 24.05071 24.10576 24.11349 24.13104 24.14511 Alpha virt. eigenvalues -- 24.15241 24.17773 24.26980 24.42427 24.48317 Alpha virt. eigenvalues -- 49.99271 50.01724 50.08656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.676760 -4.398634 -4.685786 0.810384 -0.093464 -0.234974 2 C -4.398634 13.628034 2.923613 -1.609416 0.057189 0.105014 3 C -4.685786 2.923613 13.628034 -2.661705 0.105014 0.057189 4 C 0.810384 -1.609416 -2.661705 7.639000 0.137283 -0.169263 5 C -0.093464 0.057189 0.105014 0.137283 5.855955 0.218569 6 C -0.234974 0.105014 0.057189 -0.169263 0.218569 5.855955 7 C 1.459572 -2.661705 -1.609416 1.142037 -0.169263 0.137283 8 H -0.030593 0.009075 0.030274 -0.005472 0.020284 -0.032826 9 H 0.009532 -0.009418 -0.010308 0.023049 -0.055314 0.411075 10 H 0.002079 -0.010308 -0.009418 -0.032317 0.411075 -0.055314 11 H -0.000991 0.030274 0.009075 0.369493 -0.032826 0.020284 12 C 6.353560 -4.685786 -4.398634 1.459572 -0.234974 -0.093464 13 C -4.842211 0.526537 2.548363 -0.464534 0.092635 -0.109220 14 C -5.094155 2.548363 0.526537 -0.410804 -0.109220 0.092635 15 C 1.327435 -0.260794 -0.244483 0.059289 -0.005970 -0.025192 16 C -0.364280 -0.028119 -0.183434 0.039669 -0.010941 -0.004635 17 C 0.205100 -0.183434 -0.028119 -0.013253 -0.004635 -0.010941 18 C 0.605549 -0.244483 -0.260794 -0.024465 -0.025192 -0.005970 19 H -0.005395 0.002265 -0.012879 0.003068 -0.000189 0.000091 20 H 0.000881 -0.001552 0.000669 0.000077 0.000037 -0.000030 21 H 0.009371 0.000669 -0.001552 -0.000056 -0.000030 0.000037 22 H -0.017784 -0.012879 0.002265 0.000517 0.000091 -0.000189 23 H 0.002268 0.055121 -0.074642 0.017053 0.005002 0.001325 24 C -2.023067 0.663181 0.506766 -0.248598 -0.090348 0.033143 25 C -1.659743 0.506766 0.663181 -0.218909 0.033143 -0.090348 26 C 0.777638 -0.401840 -0.520415 0.195376 -0.005283 -0.018413 27 O -0.028716 -0.005307 0.012781 0.003438 0.000083 -0.002129 28 O 0.056112 0.001357 0.001357 0.003497 0.006276 0.006276 29 C 0.825958 -0.520415 -0.401840 0.022801 -0.018413 -0.005283 30 O -0.016001 0.012781 -0.005307 0.016267 -0.002129 0.000083 31 H 0.002963 0.046687 0.018218 -0.002405 0.000706 0.001339 32 H -0.010448 0.018218 0.046687 0.004910 0.001339 0.000706 33 H 0.351717 -0.074642 0.055121 -0.000011 0.001325 0.005002 7 8 9 10 11 12 1 C 1.459572 -0.030593 0.009532 0.002079 -0.000991 6.353560 2 C -2.661705 0.009075 -0.009418 -0.010308 0.030274 -4.685786 3 C -1.609416 0.030274 -0.010308 -0.009418 0.009075 -4.398634 4 C 1.142037 -0.005472 0.023049 -0.032317 0.369493 1.459572 5 C -0.169263 0.020284 -0.055314 0.411075 -0.032826 -0.234974 6 C 0.137283 -0.032826 0.411075 -0.055314 0.020284 -0.093464 7 C 7.639000 0.369493 -0.032317 0.023049 -0.005472 0.810384 8 H 0.369493 0.572400 -0.005417 -0.000428 0.000111 -0.000991 9 H -0.032317 -0.005417 0.584411 -0.005607 -0.000428 0.002079 10 H 0.023049 -0.000428 -0.005607 0.584411 -0.005417 0.009532 11 H -0.005472 0.000111 -0.000428 -0.005417 0.572400 -0.030593 12 C 0.810384 -0.000991 0.002079 0.009532 -0.030593 16.676760 13 C -0.410804 -0.000837 -0.001184 0.000596 -0.022527 -5.094155 14 C -0.464534 -0.022527 0.000596 -0.001184 -0.000837 -4.842211 15 C -0.024465 -0.002022 0.000095 0.000004 -0.000300 0.605549 16 C -0.013253 -0.000903 0.000037 -0.000019 0.000001 0.205100 17 C 0.039669 0.000001 -0.000019 0.000037 -0.000903 -0.364280 18 C 0.059289 -0.000300 0.000004 0.000095 -0.002022 1.327435 19 H 0.000517 0.000000 -0.000000 -0.000000 0.000056 -0.017784 20 H -0.000056 -0.000000 0.000000 -0.000000 -0.000000 0.009371 21 H 0.000077 -0.000000 -0.000000 0.000000 -0.000000 0.000881 22 H 0.003068 0.000056 -0.000000 -0.000000 0.000000 -0.005395 23 H -0.000011 0.000029 -0.000004 -0.000039 0.005360 0.351717 24 C -0.218909 0.001909 -0.000263 -0.000355 0.001883 -1.659743 25 C -0.248598 0.001883 -0.000355 -0.000263 0.001909 -2.023067 26 C 0.022801 -0.002725 0.000778 -0.000110 0.000146 0.825958 27 O 0.016267 -0.000104 -0.000007 0.000000 0.000005 -0.016001 28 O 0.003497 -0.000023 -0.000013 -0.000013 -0.000023 0.056112 29 C 0.195376 0.000146 -0.000110 0.000778 -0.002725 0.777638 30 O 0.003438 0.000005 0.000000 -0.000007 -0.000104 -0.028716 31 H 0.004910 -0.000051 -0.000001 0.000000 0.000001 -0.010448 32 H -0.002405 0.000001 0.000000 -0.000001 -0.000051 0.002963 33 H 0.017053 0.005360 -0.000039 -0.000004 0.000029 0.002268 13 14 15 16 17 18 1 C -4.842211 -5.094155 1.327435 -0.364280 0.205100 0.605549 2 C 0.526537 2.548363 -0.260794 -0.028119 -0.183434 -0.244483 3 C 2.548363 0.526537 -0.244483 -0.183434 -0.028119 -0.260794 4 C -0.464534 -0.410804 0.059289 0.039669 -0.013253 -0.024465 5 C 0.092635 -0.109220 -0.005970 -0.010941 -0.004635 -0.025192 6 C -0.109220 0.092635 -0.025192 -0.004635 -0.010941 -0.005970 7 C -0.410804 -0.464534 -0.024465 -0.013253 0.039669 0.059289 8 H -0.000837 -0.022527 -0.002022 -0.000903 0.000001 -0.000300 9 H -0.001184 0.000596 0.000095 0.000037 -0.000019 0.000004 10 H 0.000596 -0.001184 0.000004 -0.000019 0.000037 0.000095 11 H -0.022527 -0.000837 -0.000300 0.000001 -0.000903 -0.002022 12 C -5.094155 -4.842211 0.605549 0.205100 -0.364280 1.327435 13 C 14.166531 2.518767 -1.278661 -0.073044 -0.382086 -2.204457 14 C 2.518767 14.166531 -2.204457 -0.382086 -0.073044 -1.278661 15 C -1.278661 -2.204457 7.514934 0.013301 0.040840 0.708547 16 C -0.073044 -0.382086 0.013301 6.255334 0.243824 0.040840 17 C -0.382086 -0.073044 0.040840 0.243824 6.255334 0.013301 18 C -2.204457 -1.278661 0.708547 0.040840 0.013301 7.514934 19 H -0.019233 0.018936 -0.002549 0.021180 -0.048491 0.389963 20 H 0.002265 -0.013845 0.018241 -0.056257 0.413210 -0.035058 21 H -0.013845 0.002265 -0.035058 0.413210 -0.056257 0.018241 22 H 0.018936 -0.019233 0.389963 -0.048491 0.021180 -0.002549 23 H -0.040080 0.051382 -0.004854 -0.000931 -0.006081 -0.031821 24 C 0.106533 1.926892 -0.501292 0.174496 -0.175931 -0.207746 25 C 1.926892 0.106533 -0.207746 -0.175931 0.174496 -0.501292 26 C -0.454719 -0.437002 0.149204 0.036958 -0.012913 0.082492 27 O -0.004854 -0.011390 0.008522 0.000708 -0.000244 -0.001373 28 O -0.045428 -0.045428 0.004532 -0.000086 -0.000086 0.004532 29 C -0.437002 -0.454719 0.082492 -0.012913 0.036958 0.149204 30 O -0.011390 -0.004854 -0.001373 -0.000244 0.000708 0.008522 31 H -0.020051 0.010225 0.002556 -0.000551 -0.002254 -0.000423 32 H 0.010225 -0.020051 -0.000423 -0.002254 -0.000551 0.002556 33 H 0.051382 -0.040080 -0.031821 -0.006081 -0.000931 -0.004854 19 20 21 22 23 24 1 C -0.005395 0.000881 0.009371 -0.017784 0.002268 -2.023067 2 C 0.002265 -0.001552 0.000669 -0.012879 0.055121 0.663181 3 C -0.012879 0.000669 -0.001552 0.002265 -0.074642 0.506766 4 C 0.003068 0.000077 -0.000056 0.000517 0.017053 -0.248598 5 C -0.000189 0.000037 -0.000030 0.000091 0.005002 -0.090348 6 C 0.000091 -0.000030 0.000037 -0.000189 0.001325 0.033143 7 C 0.000517 -0.000056 0.000077 0.003068 -0.000011 -0.218909 8 H 0.000000 -0.000000 -0.000000 0.000056 0.000029 0.001909 9 H -0.000000 0.000000 -0.000000 -0.000000 -0.000004 -0.000263 10 H -0.000000 -0.000000 0.000000 -0.000000 -0.000039 -0.000355 11 H 0.000056 -0.000000 -0.000000 0.000000 0.005360 0.001883 12 C -0.017784 0.009371 0.000881 -0.005395 0.351717 -1.659743 13 C -0.019233 0.002265 -0.013845 0.018936 -0.040080 0.106533 14 C 0.018936 -0.013845 0.002265 -0.019233 0.051382 1.926892 15 C -0.002549 0.018241 -0.035058 0.389963 -0.004854 -0.501292 16 C 0.021180 -0.056257 0.413210 -0.048491 -0.000931 0.174496 17 C -0.048491 0.413210 -0.056257 0.021180 -0.006081 -0.175931 18 C 0.389963 -0.035058 0.018241 -0.002549 -0.031821 -0.207746 19 H 0.576362 -0.005418 -0.000445 0.000110 0.004881 0.005240 20 H -0.005418 0.585021 -0.005624 -0.000445 -0.000036 0.000707 21 H -0.000445 -0.005624 0.585021 -0.005418 -0.000004 -0.000919 22 H 0.000110 -0.000445 -0.005418 0.576362 0.000031 0.000578 23 H 0.004881 -0.000036 -0.000004 0.000031 0.568085 -0.026306 24 C 0.005240 0.000707 -0.000919 0.000578 -0.026306 10.009831 25 C 0.000578 -0.000919 0.000707 0.005240 0.022864 -1.885100 26 C 0.000063 -0.000021 0.000085 -0.001525 0.001609 0.060616 27 O 0.000000 -0.000000 0.000000 0.000030 -0.000039 -0.062731 28 O 0.000006 0.000000 0.000000 0.000006 -0.000264 -0.121408 29 C -0.001525 0.000085 -0.000021 0.000063 -0.002174 -0.737160 30 O 0.000030 0.000000 -0.000000 0.000000 -0.002354 0.058720 31 H -0.000011 -0.000001 0.000002 0.000041 -0.000130 -0.077465 32 H 0.000041 0.000002 -0.000001 -0.000011 -0.006755 0.414611 33 H 0.000031 -0.000004 -0.000036 0.004881 0.000000 0.022864 25 26 27 28 29 30 1 C -1.659743 0.777638 -0.028716 0.056112 0.825958 -0.016001 2 C 0.506766 -0.401840 -0.005307 0.001357 -0.520415 0.012781 3 C 0.663181 -0.520415 0.012781 0.001357 -0.401840 -0.005307 4 C -0.218909 0.195376 0.003438 0.003497 0.022801 0.016267 5 C 0.033143 -0.005283 0.000083 0.006276 -0.018413 -0.002129 6 C -0.090348 -0.018413 -0.002129 0.006276 -0.005283 0.000083 7 C -0.248598 0.022801 0.016267 0.003497 0.195376 0.003438 8 H 0.001883 -0.002725 -0.000104 -0.000023 0.000146 0.000005 9 H -0.000355 0.000778 -0.000007 -0.000013 -0.000110 0.000000 10 H -0.000263 -0.000110 0.000000 -0.000013 0.000778 -0.000007 11 H 0.001909 0.000146 0.000005 -0.000023 -0.002725 -0.000104 12 C -2.023067 0.825958 -0.016001 0.056112 0.777638 -0.028716 13 C 1.926892 -0.454719 -0.004854 -0.045428 -0.437002 -0.011390 14 C 0.106533 -0.437002 -0.011390 -0.045428 -0.454719 -0.004854 15 C -0.207746 0.149204 0.008522 0.004532 0.082492 -0.001373 16 C -0.175931 0.036958 0.000708 -0.000086 -0.012913 -0.000244 17 C 0.174496 -0.012913 -0.000244 -0.000086 0.036958 0.000708 18 C -0.501292 0.082492 -0.001373 0.004532 0.149204 0.008522 19 H 0.000578 0.000063 0.000000 0.000006 -0.001525 0.000030 20 H -0.000919 -0.000021 -0.000000 0.000000 0.000085 0.000000 21 H 0.000707 0.000085 0.000000 0.000000 -0.000021 -0.000000 22 H 0.005240 -0.001525 0.000030 0.000006 0.000063 0.000000 23 H 0.022864 0.001609 -0.000039 -0.000264 -0.002174 -0.002354 24 C -1.885100 0.060616 -0.062731 -0.121408 -0.737160 0.058720 25 C 10.009831 -0.737160 0.058720 -0.121408 0.060616 -0.062731 26 C -0.737160 5.827357 0.434590 0.343545 -0.423549 0.011939 27 O 0.058720 0.434590 7.976128 -0.021803 0.011939 0.001403 28 O -0.121408 0.343545 -0.021803 7.957861 0.343545 -0.021803 29 C 0.060616 -0.423549 0.011939 0.343545 5.827357 0.434590 30 O -0.062731 0.011939 0.001403 -0.021803 0.434590 7.976128 31 H 0.414611 -0.088116 -0.003804 0.000321 0.022558 0.000819 32 H -0.077465 0.022558 0.000819 0.000321 -0.088116 -0.003804 33 H -0.026306 -0.002174 -0.002354 -0.000264 0.001609 -0.000039 31 32 33 1 C 0.002963 -0.010448 0.351717 2 C 0.046687 0.018218 -0.074642 3 C 0.018218 0.046687 0.055121 4 C -0.002405 0.004910 -0.000011 5 C 0.000706 0.001339 0.001325 6 C 0.001339 0.000706 0.005002 7 C 0.004910 -0.002405 0.017053 8 H -0.000051 0.000001 0.005360 9 H -0.000001 0.000000 -0.000039 10 H 0.000000 -0.000001 -0.000004 11 H 0.000001 -0.000051 0.000029 12 C -0.010448 0.002963 0.002268 13 C -0.020051 0.010225 0.051382 14 C 0.010225 -0.020051 -0.040080 15 C 0.002556 -0.000423 -0.031821 16 C -0.000551 -0.002254 -0.006081 17 C -0.002254 -0.000551 -0.000931 18 C -0.000423 0.002556 -0.004854 19 H -0.000011 0.000041 0.000031 20 H -0.000001 0.000002 -0.000004 21 H 0.000002 -0.000001 -0.000036 22 H 0.000041 -0.000011 0.004881 23 H -0.000130 -0.006755 0.000000 24 C -0.077465 0.414611 0.022864 25 C 0.414611 -0.077465 -0.026306 26 C -0.088116 0.022558 -0.002174 27 O -0.003804 0.000819 -0.002354 28 O 0.000321 0.000321 -0.000264 29 C 0.022558 -0.088116 0.001609 30 O 0.000819 -0.003804 -0.000039 31 H 0.577007 -0.010679 -0.006755 32 H -0.010679 0.577007 -0.000130 33 H -0.006755 -0.000130 0.568085 Mulliken charges: 1 1 C 0.029364 2 C -0.026413 3 C -0.026413 4 C -0.085573 5 C -0.087815 6 C -0.087815 7 C -0.085573 8 H 0.094195 9 H 0.089147 10 H 0.089147 11 H 0.094195 12 C 0.029364 13 C -0.039339 14 C -0.039339 15 C -0.094044 16 C -0.080207 17 C -0.080207 18 C -0.094044 19 H 0.090502 20 H 0.088699 21 H 0.088699 22 H 0.090502 23 H 0.109798 24 C 0.049373 25 C 0.049373 26 C 0.312256 27 O -0.364576 28 O -0.411101 29 C 0.312256 30 O -0.364576 31 H 0.120184 32 H 0.120184 33 H 0.109798 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.139162 2 C -0.026413 3 C -0.026413 4 C 0.008622 5 C 0.001332 6 C 0.001332 7 C 0.008622 12 C 0.139162 13 C -0.039339 14 C -0.039339 15 C -0.003543 16 C 0.008492 17 C 0.008492 18 C -0.003543 24 C 0.169557 25 C 0.169557 26 C 0.312256 27 O -0.364576 28 O -0.411101 29 C 0.312256 30 O -0.364576 APT charges: 1 1 C 0.154180 2 C -0.030178 3 C -0.030178 4 C -0.018756 5 C -0.029356 6 C -0.029356 7 C -0.018756 8 H 0.037030 9 H 0.030583 10 H 0.030583 11 H 0.037030 12 C 0.154180 13 C -0.009856 14 C -0.009856 15 C -0.022258 16 C -0.040098 17 C -0.040098 18 C -0.022258 19 H 0.032695 20 H 0.028793 21 H 0.028793 22 H 0.032695 23 H -0.018692 24 C -0.097121 25 C -0.097121 26 C 1.136555 27 O -0.722430 28 O -0.867330 29 C 1.136555 30 O -0.722430 31 H 0.002575 32 H 0.002575 33 H -0.018692 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135488 2 C -0.030178 3 C -0.030178 4 C 0.018275 5 C 0.001227 6 C 0.001227 7 C 0.018275 12 C 0.135488 13 C -0.009856 14 C -0.009856 15 C 0.010436 16 C -0.011305 17 C -0.011305 18 C 0.010436 24 C -0.094546 25 C -0.094546 26 C 1.136555 27 O -0.722430 28 O -0.867330 29 C 1.136555 30 O -0.722430 Electronic spatial extent (au): = 4676.8027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1573 Y= 4.6458 Z= -0.0000 Tot= 4.7878 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.8138 YY= -128.0571 ZZ= -121.2600 XY= 11.8311 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5632 YY= -5.6801 ZZ= 1.1170 XY= 11.8311 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.6502 YYY= 54.6003 ZZZ= 0.0000 XYY= -25.2462 XXY= -27.1102 XXZ= -0.0000 XZZ= -22.5603 YZZ= 31.9541 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1700.0457 YYYY= -3237.1921 ZZZZ= -1260.2725 XXXY= 43.4839 XXXZ= -0.0000 YYYX= 33.1393 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -892.6420 XXZZ= -516.3348 YYZZ= -793.7903 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 59.8113 N-N= 1.644798611578D+03 E-N=-5.430317724264D+03 KE= 9.154180325451D+02 Symmetry A' KE= 5.001876296587D+02 Symmetry A" KE= 4.152304028864D+02 Exact polarizability: 170.765 20.702 228.672 -0.000 0.000 203.343 Approx polarizability: 260.364 32.117 327.161 -0.000 -0.000 379.958 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 --- -0.0015 -0.0014 -0.0001 1.7724 3.7271 4.7397 Low frequencies --- 54.6970 63.6703 83.2888 Diagonal vibrational polarizability: 24.9160022 12.8713839 25.8023459 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 54.6962 63.6701 83.2879 Red. masses -- 10.7653 5.5222 6.6115 Frc consts -- 0.0190 0.0132 0.0270 IR Inten -- 0.7942 1.1581 1.1307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 0.06 -0.05 0.00 -0.13 -0.04 0.00 2 6 -0.00 -0.04 -0.08 0.03 -0.02 0.00 -0.11 -0.06 -0.00 3 6 0.00 0.04 -0.08 0.03 -0.02 -0.00 -0.11 -0.06 0.00 4 6 0.00 0.08 -0.12 -0.06 0.11 -0.00 -0.13 -0.04 0.00 5 6 -0.00 0.04 -0.16 -0.15 0.25 0.00 -0.15 -0.02 -0.00 6 6 0.00 -0.04 -0.16 -0.15 0.25 -0.00 -0.15 -0.02 0.00 7 6 -0.00 -0.08 -0.12 -0.06 0.11 0.00 -0.13 -0.04 -0.00 8 1 -0.01 -0.13 -0.12 -0.07 0.12 0.00 -0.14 -0.03 -0.00 9 1 -0.00 -0.07 -0.19 -0.23 0.37 -0.00 -0.16 0.01 0.00 10 1 0.00 0.07 -0.19 -0.23 0.37 0.00 -0.16 0.01 -0.00 11 1 0.01 0.13 -0.12 -0.07 0.12 -0.00 -0.14 -0.03 0.00 12 6 0.02 0.03 -0.03 0.06 -0.05 -0.00 -0.13 -0.04 -0.00 13 6 0.03 0.02 0.01 0.03 -0.05 -0.00 -0.12 -0.04 -0.00 14 6 -0.03 -0.02 0.01 0.03 -0.05 0.00 -0.12 -0.04 0.00 15 6 -0.06 -0.04 0.04 -0.07 -0.05 0.00 0.05 -0.03 0.00 16 6 -0.03 -0.02 0.08 -0.18 -0.06 -0.00 0.24 -0.03 -0.00 17 6 0.03 0.02 0.08 -0.18 -0.06 0.00 0.24 -0.03 0.00 18 6 0.06 0.04 0.04 -0.07 -0.05 -0.00 0.05 -0.03 -0.00 19 1 0.11 0.07 0.04 -0.08 -0.05 -0.00 0.07 -0.03 -0.00 20 1 0.06 0.04 0.10 -0.26 -0.06 0.00 0.40 -0.03 0.00 21 1 -0.06 -0.04 0.10 -0.26 -0.06 -0.00 0.40 -0.03 -0.00 22 1 -0.11 -0.07 0.04 -0.08 -0.05 0.00 0.07 -0.03 0.00 23 1 0.04 0.06 -0.03 0.06 -0.05 -0.00 -0.13 -0.04 -0.00 24 6 -0.03 -0.05 -0.02 0.06 -0.04 0.00 -0.09 0.05 0.00 25 6 0.03 0.05 -0.02 0.06 -0.04 -0.00 -0.09 0.05 -0.00 26 6 0.18 0.09 0.07 0.10 -0.04 0.00 0.09 0.06 0.00 27 8 0.43 0.18 0.11 0.12 -0.04 -0.00 0.18 0.07 0.00 28 8 -0.00 -0.00 0.12 0.12 -0.04 0.00 0.18 0.07 0.00 29 6 -0.18 -0.09 0.07 0.10 -0.04 -0.00 0.09 0.06 -0.00 30 8 -0.43 -0.18 0.11 0.12 -0.04 0.00 0.18 0.07 -0.00 31 1 -0.02 0.16 -0.07 0.05 -0.03 -0.00 -0.14 0.13 -0.01 32 1 0.02 -0.16 -0.07 0.05 -0.03 0.00 -0.14 0.13 0.01 33 1 -0.04 -0.06 -0.03 0.06 -0.05 0.00 -0.13 -0.04 0.00 4 5 6 A" A' A" Frequencies -- 137.2051 145.4198 146.9066 Red. masses -- 4.6303 15.7993 4.0568 Frc consts -- 0.0514 0.1968 0.0516 IR Inten -- 0.3923 3.7685 0.3613 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.04 0.01 -0.01 0.00 0.01 -0.01 -0.02 2 6 0.05 -0.06 -0.02 0.02 -0.02 -0.00 -0.00 0.00 -0.03 3 6 -0.05 0.06 -0.02 0.02 -0.02 0.00 0.00 -0.00 -0.03 4 6 -0.17 0.21 -0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.05 5 6 -0.10 0.13 0.02 -0.01 0.02 -0.00 0.01 -0.00 -0.07 6 6 0.10 -0.13 0.02 -0.01 0.02 0.00 -0.01 0.00 -0.07 7 6 0.17 -0.21 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.05 8 1 0.30 -0.36 -0.00 0.01 -0.01 -0.00 -0.03 -0.00 -0.05 9 1 0.19 -0.25 0.04 -0.02 0.04 0.00 -0.01 0.01 -0.07 10 1 -0.19 0.25 0.04 -0.02 0.04 -0.00 0.01 -0.01 -0.07 11 1 -0.30 0.36 -0.00 0.01 -0.01 0.00 0.03 0.00 -0.05 12 6 -0.03 0.01 -0.04 0.01 -0.01 -0.00 -0.01 0.01 -0.02 13 6 0.01 0.01 -0.02 -0.01 -0.01 -0.00 -0.07 0.00 -0.00 14 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.07 -0.00 -0.00 15 6 -0.03 -0.02 -0.00 0.00 -0.01 -0.00 0.28 -0.02 0.02 16 6 -0.02 -0.01 0.02 0.02 -0.01 -0.00 0.18 -0.01 0.04 17 6 0.02 0.01 0.02 0.02 -0.01 0.00 -0.18 0.01 0.04 18 6 0.03 0.02 -0.00 0.00 -0.01 0.00 -0.28 0.02 0.02 19 1 0.06 0.05 -0.00 0.00 -0.01 0.00 -0.49 0.03 0.02 20 1 0.04 0.02 0.04 0.03 -0.01 0.00 -0.34 0.01 0.05 21 1 -0.04 -0.02 0.04 0.03 -0.01 -0.00 0.34 -0.01 0.05 22 1 -0.06 -0.05 -0.00 0.00 -0.01 -0.00 0.49 -0.03 0.02 23 1 -0.05 0.03 -0.04 0.00 -0.01 -0.00 -0.00 0.01 -0.02 24 6 -0.02 -0.02 -0.06 0.00 0.01 -0.00 -0.01 -0.00 -0.01 25 6 0.02 0.02 -0.06 0.00 0.01 0.00 0.01 0.00 -0.01 26 6 -0.03 0.05 0.01 0.07 0.02 0.00 -0.01 0.02 0.03 27 8 -0.13 0.11 0.04 -0.45 -0.03 -0.00 -0.04 0.05 0.05 28 8 -0.00 -0.00 0.05 0.75 0.08 0.00 -0.00 -0.00 0.05 29 6 0.03 -0.05 0.01 0.07 0.02 -0.00 0.01 -0.02 0.03 30 8 0.13 -0.11 0.04 -0.45 -0.03 0.00 0.04 -0.05 0.05 31 1 0.03 0.04 -0.09 0.01 0.03 -0.02 0.00 0.02 -0.01 32 1 -0.03 -0.04 -0.09 0.01 0.03 0.02 -0.00 -0.02 -0.01 33 1 0.05 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.01 -0.02 7 8 9 A" A' A" Frequencies -- 168.5790 204.3054 278.5462 Red. masses -- 5.3846 7.8118 4.9320 Frc consts -- 0.0902 0.1921 0.2255 IR Inten -- 0.5243 2.6197 0.1496 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 -0.06 0.07 0.00 0.05 -0.01 0.12 2 6 0.00 0.03 -0.05 -0.15 0.20 0.00 -0.02 -0.02 0.16 3 6 -0.00 -0.03 -0.05 -0.15 0.20 -0.00 0.02 0.02 0.16 4 6 0.05 -0.17 0.01 -0.08 0.09 0.00 0.11 0.06 0.03 5 6 0.04 -0.11 0.07 0.06 -0.12 0.00 0.05 0.02 -0.12 6 6 -0.04 0.11 0.07 0.06 -0.12 -0.00 -0.05 -0.02 -0.12 7 6 -0.05 0.17 0.01 -0.08 0.09 -0.00 -0.11 -0.06 0.03 8 1 -0.07 0.30 0.01 -0.07 0.08 -0.00 -0.24 -0.14 0.03 9 1 -0.08 0.21 0.11 0.17 -0.28 0.00 -0.10 -0.03 -0.20 10 1 0.08 -0.21 0.11 0.17 -0.28 -0.00 0.10 0.03 -0.20 11 1 0.07 -0.30 0.01 -0.07 0.08 0.00 0.24 0.14 0.03 12 6 -0.03 0.01 -0.08 -0.06 0.07 -0.00 -0.05 0.01 0.12 13 6 0.01 0.02 -0.02 0.10 0.09 -0.00 -0.00 -0.03 0.16 14 6 -0.01 -0.02 -0.02 0.10 0.09 0.00 0.00 0.03 0.16 15 6 -0.06 -0.08 0.07 0.04 0.10 -0.00 -0.01 0.12 0.04 16 6 -0.04 -0.04 0.16 -0.07 0.11 0.00 -0.01 0.05 -0.09 17 6 0.04 0.04 0.16 -0.07 0.11 -0.00 0.01 -0.05 -0.09 18 6 0.06 0.08 0.07 0.04 0.10 0.00 0.01 -0.12 0.04 19 1 0.10 0.18 0.07 0.02 0.11 0.00 0.01 -0.25 0.04 20 1 0.08 0.07 0.22 -0.17 0.10 -0.00 0.02 -0.10 -0.17 21 1 -0.08 -0.07 0.22 -0.17 0.10 0.00 -0.02 0.10 -0.17 22 1 -0.10 -0.18 0.07 0.02 0.11 -0.00 -0.01 0.25 0.04 23 1 -0.08 0.05 -0.08 -0.07 0.08 -0.00 -0.21 0.09 0.12 24 6 -0.02 -0.04 -0.14 -0.15 -0.12 -0.00 -0.04 -0.02 -0.09 25 6 0.02 0.04 -0.14 -0.15 -0.12 0.00 0.04 0.02 -0.09 26 6 -0.01 0.08 -0.05 0.01 -0.13 0.01 0.02 0.06 -0.08 27 8 -0.10 0.19 0.00 0.14 -0.17 -0.01 -0.04 0.13 -0.05 28 8 -0.00 0.00 0.02 0.21 -0.10 -0.00 0.00 0.00 -0.04 29 6 0.01 -0.08 -0.05 0.01 -0.13 -0.01 -0.02 -0.06 -0.08 30 8 0.10 -0.19 0.00 0.14 -0.17 0.01 0.04 -0.13 -0.05 31 1 0.02 0.07 -0.19 -0.10 -0.14 -0.05 0.07 0.02 -0.16 32 1 -0.02 -0.07 -0.19 -0.10 -0.14 0.05 -0.07 -0.02 -0.16 33 1 0.08 -0.05 -0.08 -0.07 0.08 0.00 0.21 -0.09 0.12 10 11 12 A' A' A" Frequencies -- 309.7814 356.5871 380.4480 Red. masses -- 5.8138 4.1248 4.2944 Frc consts -- 0.3287 0.3090 0.3662 IR Inten -- 4.7289 2.1068 0.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.02 -0.01 0.01 -0.02 -0.05 -0.00 2 6 -0.09 0.07 -0.00 0.00 0.09 0.00 0.03 0.02 -0.19 3 6 -0.09 0.07 0.00 0.00 0.09 -0.00 -0.03 -0.02 -0.19 4 6 -0.11 0.08 0.01 -0.03 0.21 -0.02 -0.11 -0.07 -0.09 5 6 -0.00 -0.09 -0.00 0.14 -0.02 0.00 -0.05 -0.04 0.05 6 6 -0.00 -0.09 0.00 0.14 -0.02 -0.00 0.05 0.04 0.05 7 6 -0.11 0.08 -0.01 -0.03 0.21 0.02 0.11 0.07 -0.09 8 1 -0.13 0.10 -0.00 -0.10 0.32 0.02 0.23 0.15 -0.09 9 1 0.08 -0.21 0.01 0.23 -0.17 -0.01 0.10 0.07 0.16 10 1 0.08 -0.21 -0.01 0.23 -0.17 0.01 -0.10 -0.07 0.16 11 1 -0.13 0.10 0.00 -0.10 0.32 -0.02 -0.23 -0.15 -0.09 12 6 0.00 -0.04 -0.00 0.02 -0.01 -0.01 0.02 0.05 -0.00 13 6 0.18 -0.08 0.00 -0.07 -0.06 -0.00 0.00 -0.04 0.20 14 6 0.18 -0.08 -0.00 -0.07 -0.06 0.00 -0.00 0.04 0.20 15 6 0.20 -0.11 0.01 -0.17 -0.10 0.02 -0.00 0.13 0.09 16 6 -0.11 -0.13 -0.00 0.09 -0.11 -0.00 0.00 0.07 -0.06 17 6 -0.11 -0.13 0.00 0.09 -0.11 0.00 -0.00 -0.07 -0.06 18 6 0.20 -0.11 -0.01 -0.17 -0.10 -0.02 0.00 -0.13 0.09 19 1 0.26 -0.12 -0.01 -0.29 -0.11 -0.02 0.00 -0.28 0.09 20 1 -0.34 -0.13 0.01 0.25 -0.10 0.02 -0.01 -0.13 -0.16 21 1 -0.34 -0.13 -0.01 0.25 -0.10 -0.02 0.01 0.13 -0.16 22 1 0.26 -0.12 0.01 -0.29 -0.11 0.02 -0.00 0.28 0.09 23 1 0.01 -0.05 -0.00 0.02 -0.01 -0.01 0.14 0.28 -0.00 24 6 -0.01 0.01 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 25 6 -0.01 0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.00 26 6 0.00 0.07 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 27 8 -0.03 0.18 0.05 -0.00 0.00 0.00 -0.00 0.01 -0.00 28 8 -0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 0.00 0.07 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 30 8 -0.03 0.18 -0.05 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 1 -0.04 0.04 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 32 1 -0.04 0.04 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.01 33 1 0.01 -0.05 0.00 0.02 -0.01 0.01 -0.14 -0.28 -0.00 13 14 15 A' A' A" Frequencies -- 408.5114 427.4481 444.7719 Red. masses -- 6.3622 5.4861 5.8041 Frc consts -- 0.6256 0.5906 0.6765 IR Inten -- 7.1859 1.6569 0.4055 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.09 0.05 0.03 0.22 -0.05 -0.00 2 6 -0.01 0.07 0.00 -0.01 0.10 -0.00 0.13 -0.06 0.01 3 6 -0.01 0.07 -0.00 -0.01 0.10 0.00 -0.13 0.06 0.01 4 6 0.15 -0.09 -0.02 0.16 -0.03 -0.04 -0.05 -0.02 -0.05 5 6 0.04 0.11 0.00 0.10 0.13 0.00 0.02 -0.12 -0.08 6 6 0.04 0.11 -0.00 0.10 0.13 -0.00 -0.02 0.12 -0.08 7 6 0.15 -0.09 0.02 0.16 -0.03 0.04 0.05 0.02 -0.05 8 1 0.28 -0.26 0.02 0.28 -0.17 0.03 -0.02 -0.02 -0.05 9 1 -0.02 0.18 -0.02 0.05 0.16 -0.03 -0.08 0.25 -0.04 10 1 -0.02 0.18 0.02 0.05 0.16 0.03 0.08 -0.25 -0.04 11 1 0.28 -0.26 -0.02 0.28 -0.17 -0.03 0.02 0.02 -0.05 12 6 -0.02 0.01 -0.01 -0.09 0.05 -0.03 -0.22 0.05 -0.00 13 6 0.04 -0.01 -0.00 -0.08 -0.05 0.00 -0.11 0.03 0.00 14 6 0.04 -0.01 0.00 -0.08 -0.05 -0.00 0.11 -0.03 0.00 15 6 -0.09 -0.01 0.00 0.11 -0.11 0.03 0.01 -0.02 -0.02 16 6 0.04 -0.02 0.00 -0.05 -0.14 -0.00 -0.10 -0.02 -0.03 17 6 0.04 -0.02 -0.00 -0.05 -0.14 0.00 0.10 0.02 -0.03 18 6 -0.09 -0.01 -0.00 0.11 -0.11 -0.03 -0.01 0.02 -0.02 19 1 -0.22 -0.02 -0.00 0.29 -0.12 -0.03 -0.02 -0.01 -0.02 20 1 0.08 -0.02 0.00 -0.10 -0.13 0.03 0.23 0.03 -0.01 21 1 0.08 -0.02 -0.00 -0.10 -0.13 -0.03 -0.23 -0.03 -0.01 22 1 -0.22 -0.02 0.00 0.29 -0.12 0.03 0.02 0.01 -0.02 23 1 -0.02 0.01 -0.01 -0.12 0.07 -0.03 -0.22 0.05 -0.00 24 6 -0.15 -0.13 0.03 -0.14 0.06 -0.02 -0.19 -0.00 -0.02 25 6 -0.15 -0.13 -0.03 -0.14 0.06 0.02 0.19 0.00 -0.02 26 6 -0.09 -0.08 0.01 -0.06 0.05 -0.01 0.13 -0.04 0.08 27 8 0.03 0.22 0.14 0.03 -0.11 -0.08 -0.05 -0.12 0.06 28 8 0.09 -0.19 -0.00 0.01 0.14 0.00 0.00 0.00 0.07 29 6 -0.09 -0.08 -0.01 -0.06 0.05 0.01 -0.13 0.04 0.08 30 8 0.03 0.22 -0.14 0.03 -0.11 0.08 0.05 0.12 0.06 31 1 -0.08 -0.21 -0.07 -0.13 0.08 -0.02 0.25 0.06 -0.22 32 1 -0.08 -0.21 0.07 -0.13 0.08 0.02 -0.25 -0.06 -0.22 33 1 -0.02 0.01 0.01 -0.12 0.07 0.03 0.22 -0.05 -0.00 16 17 18 A' A" A' Frequencies -- 460.6257 517.4807 537.0869 Red. masses -- 3.8898 4.8592 4.7455 Frc consts -- 0.4863 0.7667 0.8065 IR Inten -- 0.3652 0.1816 40.6190 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.00 0.06 0.17 -0.00 -0.02 -0.00 0.03 2 6 -0.10 0.12 0.00 -0.03 0.18 0.03 0.13 -0.19 -0.00 3 6 -0.10 0.12 -0.00 0.03 -0.18 0.03 0.13 -0.19 0.00 4 6 0.01 -0.11 0.03 -0.01 -0.09 -0.04 -0.02 0.04 -0.01 5 6 -0.09 -0.01 0.00 -0.14 0.11 -0.07 0.04 -0.01 -0.00 6 6 -0.09 -0.01 -0.00 0.14 -0.11 -0.07 0.04 -0.01 0.00 7 6 0.01 -0.11 -0.03 0.01 0.09 -0.04 -0.02 0.04 0.01 8 1 0.15 -0.33 -0.03 -0.07 0.06 -0.03 -0.22 0.35 0.01 9 1 -0.07 -0.02 0.02 0.29 -0.27 -0.03 -0.05 0.11 -0.01 10 1 -0.07 -0.02 -0.02 -0.29 0.27 -0.03 -0.05 0.11 0.01 11 1 0.15 -0.33 0.03 0.07 -0.06 -0.03 -0.22 0.35 -0.01 12 6 0.02 0.02 0.00 -0.06 -0.17 -0.00 -0.02 -0.00 -0.03 13 6 0.20 -0.01 0.00 -0.12 -0.09 -0.03 0.19 -0.00 0.00 14 6 0.20 -0.01 -0.00 0.12 0.09 -0.03 0.19 -0.00 -0.00 15 6 -0.13 -0.03 0.02 0.05 0.06 0.04 -0.04 0.00 -0.01 16 6 0.06 -0.05 0.00 -0.12 0.07 0.09 0.03 0.01 -0.00 17 6 0.06 -0.05 -0.00 0.12 -0.07 0.09 0.03 0.01 0.00 18 6 -0.13 -0.03 -0.02 -0.05 -0.06 0.04 -0.04 0.00 0.01 19 1 -0.47 -0.04 -0.02 -0.06 0.04 0.04 -0.34 0.00 0.01 20 1 0.04 -0.04 0.01 0.28 -0.10 0.03 -0.10 0.00 -0.01 21 1 0.04 -0.04 -0.01 -0.28 0.10 0.03 -0.10 0.00 0.01 22 1 -0.47 -0.04 0.02 0.06 -0.04 0.04 -0.34 0.00 -0.01 23 1 0.03 0.03 0.00 -0.07 -0.21 -0.00 -0.07 0.02 -0.03 24 6 0.04 0.04 -0.01 -0.00 -0.02 -0.00 -0.18 0.00 -0.02 25 6 0.04 0.04 0.01 0.00 0.02 -0.00 -0.18 0.00 0.02 26 6 0.04 0.05 -0.01 -0.03 0.01 0.01 -0.14 0.05 -0.01 27 8 -0.01 -0.05 -0.05 0.02 -0.02 -0.01 0.04 -0.01 -0.04 28 8 -0.03 0.10 -0.00 0.00 -0.00 0.00 0.04 0.12 -0.00 29 6 0.04 0.05 0.01 0.03 -0.01 0.01 -0.14 0.05 0.01 30 8 -0.01 -0.05 0.05 -0.02 0.02 -0.01 0.04 -0.01 0.04 31 1 0.01 0.08 0.02 0.05 -0.03 -0.04 -0.11 -0.05 -0.07 32 1 0.01 0.08 -0.02 -0.05 0.03 -0.04 -0.11 -0.05 0.07 33 1 0.03 0.03 -0.00 0.07 0.21 -0.00 -0.07 0.02 0.03 19 20 21 A" A" A' Frequencies -- 551.3569 596.2557 621.5088 Red. masses -- 4.5461 4.5418 12.3863 Frc consts -- 0.8143 0.9514 2.8189 IR Inten -- 6.2486 0.0495 2.4500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.01 -0.04 -0.13 -0.01 -0.04 0.03 0.03 2 6 -0.00 0.03 0.01 -0.11 0.03 -0.04 0.01 -0.01 -0.00 3 6 0.00 -0.03 0.01 0.11 -0.03 -0.04 0.01 -0.01 0.00 4 6 0.00 -0.02 -0.00 0.12 -0.07 0.02 0.01 -0.00 0.01 5 6 -0.03 0.02 -0.01 -0.04 0.19 0.06 0.00 -0.00 0.00 6 6 0.03 -0.02 -0.01 0.04 -0.19 0.06 0.00 -0.00 -0.00 7 6 -0.00 0.02 -0.00 -0.12 0.07 0.02 0.01 -0.00 -0.01 8 1 -0.03 0.02 -0.00 -0.08 0.16 0.02 -0.03 0.05 -0.01 9 1 0.05 -0.05 -0.01 0.14 -0.40 0.00 -0.02 0.04 0.00 10 1 -0.05 0.05 -0.01 -0.14 0.40 0.00 -0.02 0.04 -0.00 11 1 0.03 -0.02 -0.00 0.08 -0.16 0.02 -0.03 0.05 0.01 12 6 0.03 -0.09 -0.01 0.04 0.13 -0.01 -0.04 0.03 -0.03 13 6 0.14 -0.05 -0.02 -0.03 0.08 0.05 0.02 0.01 0.00 14 6 -0.14 0.05 -0.02 0.03 -0.08 0.05 0.02 0.01 -0.00 15 6 -0.09 0.04 0.02 0.04 -0.06 -0.02 0.00 -0.01 0.01 16 6 0.17 0.05 0.05 -0.06 -0.08 -0.07 0.00 -0.02 0.00 17 6 -0.17 -0.05 0.05 0.06 0.08 -0.07 0.00 -0.02 -0.00 18 6 0.09 -0.04 0.02 -0.04 0.06 -0.02 0.00 -0.01 -0.01 19 1 0.12 0.01 0.02 -0.05 -0.05 -0.02 -0.04 -0.01 -0.01 20 1 -0.39 -0.08 0.01 0.13 0.12 -0.01 -0.03 -0.01 0.01 21 1 0.39 0.08 0.01 -0.13 -0.12 -0.01 -0.03 -0.01 -0.01 22 1 -0.12 -0.01 0.02 0.05 0.05 -0.02 -0.04 -0.01 0.01 23 1 0.00 -0.10 -0.01 0.02 0.22 -0.01 -0.12 0.09 -0.03 24 6 -0.08 -0.14 -0.04 -0.04 0.00 -0.05 0.00 -0.02 -0.12 25 6 0.08 0.14 -0.04 0.04 -0.00 -0.05 0.00 -0.02 0.12 26 6 0.14 0.10 0.06 0.15 0.01 0.02 0.06 0.01 0.41 27 8 -0.04 -0.11 -0.04 -0.05 -0.04 0.02 -0.01 -0.14 0.43 28 8 0.00 0.00 0.04 -0.00 0.00 0.03 -0.06 0.25 -0.00 29 6 -0.14 -0.10 0.06 -0.15 -0.01 0.02 0.06 0.01 -0.41 30 8 0.04 0.11 -0.04 0.05 0.04 0.02 -0.01 -0.14 -0.43 31 1 0.06 0.32 -0.23 -0.06 0.18 -0.09 -0.04 0.18 -0.03 32 1 -0.06 -0.32 -0.23 0.06 -0.18 -0.09 -0.04 0.18 0.03 33 1 -0.00 0.10 -0.01 -0.02 -0.22 -0.01 -0.12 0.09 0.03 22 23 24 A" A' A" Frequencies -- 623.0066 624.0919 642.6001 Red. masses -- 4.1916 5.6645 6.3210 Frc consts -- 0.9586 1.2999 1.5379 IR Inten -- 12.2890 2.7359 3.8577 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 -0.01 0.10 0.16 0.02 0.01 0.01 0.16 2 6 0.03 0.05 0.04 0.12 0.04 -0.01 0.06 0.04 0.01 3 6 -0.03 -0.05 0.04 0.12 0.04 0.01 -0.06 -0.04 0.01 4 6 0.01 -0.09 -0.01 -0.01 -0.01 0.20 -0.06 -0.09 -0.05 5 6 -0.10 0.05 -0.05 -0.13 -0.10 0.01 -0.12 -0.02 -0.05 6 6 0.10 -0.05 -0.05 -0.13 -0.10 -0.01 0.12 0.02 -0.05 7 6 -0.01 0.09 -0.01 -0.01 -0.01 -0.20 0.06 0.09 -0.05 8 1 -0.08 0.07 -0.01 -0.09 0.06 -0.20 -0.00 0.09 -0.05 9 1 0.19 -0.14 -0.00 -0.10 0.02 0.16 0.21 -0.00 0.06 10 1 -0.19 0.14 -0.00 -0.10 0.02 -0.16 -0.21 0.00 0.06 11 1 0.08 -0.07 -0.01 -0.09 0.06 0.20 0.00 -0.09 -0.05 12 6 -0.12 0.04 -0.01 0.10 0.16 -0.02 -0.01 -0.01 0.16 13 6 0.03 0.03 0.02 -0.06 0.11 -0.01 -0.00 0.06 -0.01 14 6 -0.03 -0.03 0.02 -0.06 0.11 0.01 0.00 -0.06 -0.01 15 6 -0.12 -0.03 -0.00 -0.00 -0.02 0.18 -0.04 -0.09 -0.05 16 6 0.16 -0.03 -0.03 -0.01 -0.15 0.01 0.05 -0.09 -0.04 17 6 -0.16 0.03 -0.03 -0.01 -0.15 -0.01 -0.05 0.09 -0.04 18 6 0.12 0.03 -0.00 -0.00 -0.02 -0.18 0.04 0.09 -0.05 19 1 0.17 -0.02 -0.00 0.14 -0.04 -0.18 0.07 0.06 -0.05 20 1 -0.36 0.04 -0.00 0.09 -0.06 0.14 -0.12 0.14 0.06 21 1 0.36 -0.04 -0.00 0.09 -0.06 -0.14 0.12 -0.14 0.06 22 1 -0.17 0.02 -0.00 0.14 -0.04 0.18 -0.07 -0.06 -0.05 23 1 -0.22 0.09 -0.01 0.13 0.24 -0.02 0.22 -0.13 0.16 24 6 0.00 0.11 -0.08 -0.00 0.01 -0.00 -0.10 -0.00 0.26 25 6 -0.00 -0.11 -0.08 -0.00 0.01 0.00 0.10 0.00 0.26 26 6 -0.10 -0.13 0.00 -0.12 -0.03 0.01 0.13 0.03 -0.09 27 8 0.04 0.01 0.08 0.03 0.00 0.01 -0.05 0.13 -0.07 28 8 -0.00 0.00 0.02 0.06 -0.02 -0.00 -0.00 0.00 -0.13 29 6 0.10 0.13 0.00 -0.12 -0.03 -0.01 -0.13 -0.03 -0.09 30 8 -0.04 -0.01 0.08 0.03 0.00 -0.01 0.05 -0.13 -0.07 31 1 0.08 -0.27 -0.04 0.12 -0.16 -0.03 0.11 -0.00 0.25 32 1 -0.08 0.27 -0.04 0.12 -0.16 0.03 -0.11 0.00 0.25 33 1 0.22 -0.09 -0.01 0.13 0.24 0.02 -0.22 0.13 0.16 25 26 27 A' A' A" Frequencies -- 654.0272 712.3444 726.5531 Red. masses -- 5.8253 3.5767 7.4761 Frc consts -- 1.4681 1.0693 2.3252 IR Inten -- 9.1020 13.4823 6.6014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.18 0.14 -0.04 -0.10 0.01 -0.01 -0.07 2 6 -0.07 -0.11 0.00 -0.06 -0.01 0.02 -0.05 -0.04 -0.06 3 6 -0.07 -0.11 -0.00 -0.06 -0.01 -0.02 0.05 0.04 -0.06 4 6 -0.02 -0.02 -0.19 -0.05 -0.00 -0.11 0.08 0.05 0.00 5 6 0.08 0.04 -0.02 -0.01 0.02 -0.01 0.11 0.08 0.08 6 6 0.08 0.04 0.02 -0.01 0.02 0.01 -0.11 -0.08 0.08 7 6 -0.02 -0.02 0.19 -0.05 -0.00 0.11 -0.08 -0.05 0.00 8 1 -0.11 0.10 0.19 0.07 -0.22 0.11 0.03 0.02 0.00 9 1 -0.07 0.10 -0.13 0.10 -0.22 -0.07 -0.16 -0.12 -0.04 10 1 -0.07 0.10 0.13 0.10 -0.22 0.07 0.16 0.12 -0.04 11 1 -0.11 0.10 -0.19 0.07 -0.22 -0.11 -0.03 -0.02 0.00 12 6 -0.08 0.06 0.18 0.14 -0.04 0.10 -0.01 0.01 -0.07 13 6 0.05 0.15 -0.01 -0.02 0.01 0.01 -0.08 -0.09 -0.10 14 6 0.05 0.15 0.01 -0.02 0.01 -0.01 0.08 0.09 -0.10 15 6 0.01 0.03 0.25 -0.02 0.01 0.00 -0.05 0.13 -0.01 16 6 0.01 -0.12 0.02 -0.03 0.01 0.00 0.05 0.20 0.12 17 6 0.01 -0.12 -0.02 -0.03 0.01 -0.00 -0.05 -0.20 0.12 18 6 0.01 0.03 -0.25 -0.02 0.01 -0.00 0.05 -0.13 -0.01 19 1 -0.15 0.04 -0.25 0.24 0.01 -0.00 0.13 0.06 -0.00 20 1 -0.12 -0.01 0.17 0.27 0.02 -0.00 -0.08 -0.29 -0.05 21 1 -0.12 -0.01 -0.17 0.27 0.02 0.00 0.08 0.29 -0.05 22 1 -0.15 0.04 0.25 0.24 0.01 0.00 -0.13 -0.06 -0.00 23 1 -0.10 0.07 0.18 0.23 -0.07 0.10 0.10 -0.08 -0.07 24 6 0.05 0.02 0.02 0.04 -0.06 0.03 -0.09 0.14 0.07 25 6 0.05 0.02 -0.02 0.04 -0.06 -0.03 0.09 -0.14 0.07 26 6 0.06 -0.02 -0.00 -0.18 0.03 0.02 0.20 -0.18 -0.06 27 8 -0.01 -0.00 0.01 0.05 -0.00 0.00 -0.05 0.08 0.09 28 8 -0.01 -0.09 -0.00 0.06 0.17 -0.00 0.00 -0.00 -0.13 29 6 0.06 -0.02 0.00 -0.18 0.03 -0.02 -0.20 0.18 -0.06 30 8 -0.01 -0.00 -0.01 0.05 -0.00 -0.00 0.05 -0.08 0.09 31 1 -0.03 0.08 0.06 0.11 -0.22 0.02 0.09 -0.14 0.07 32 1 -0.03 0.08 -0.06 0.11 -0.22 -0.02 -0.09 0.14 0.07 33 1 -0.10 0.07 -0.18 0.23 -0.07 -0.10 -0.10 0.08 -0.07 28 29 30 A' A" A' Frequencies -- 758.9778 767.0545 767.4611 Red. masses -- 1.3529 5.0310 1.8858 Frc consts -- 0.4592 1.7440 0.6544 IR Inten -- 18.3608 1.3802 59.4532 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 -0.05 0.02 0.01 -0.01 -0.07 0.03 2 6 -0.03 0.02 0.01 -0.15 0.25 0.03 0.02 -0.01 -0.01 3 6 -0.03 0.02 -0.01 0.15 -0.25 0.03 0.02 -0.01 0.01 4 6 0.01 -0.04 -0.04 -0.09 0.08 0.01 0.01 0.02 0.04 5 6 0.03 -0.05 -0.00 0.04 -0.14 -0.03 -0.00 0.02 0.00 6 6 0.03 -0.05 0.00 -0.04 0.14 -0.03 -0.00 0.02 -0.00 7 6 0.01 -0.04 0.04 0.09 -0.08 0.01 0.01 0.02 -0.04 8 1 -0.20 0.23 0.04 0.25 -0.40 0.00 0.08 -0.05 -0.04 9 1 -0.28 0.38 -0.02 -0.01 0.14 0.01 0.10 -0.11 0.02 10 1 -0.28 0.38 0.02 0.01 -0.14 0.01 0.10 -0.11 -0.02 11 1 -0.20 0.23 -0.04 -0.25 0.40 0.00 0.08 -0.05 0.04 12 6 0.01 0.04 -0.00 0.05 -0.02 0.01 -0.01 -0.07 -0.03 13 6 0.03 -0.01 0.02 -0.11 0.02 0.03 0.05 0.02 -0.03 14 6 0.03 -0.01 -0.02 0.11 -0.02 0.03 0.05 0.02 0.03 15 6 -0.03 -0.02 -0.05 -0.04 -0.04 0.01 -0.04 0.03 0.08 16 6 -0.04 -0.00 -0.00 0.05 -0.07 -0.04 -0.06 0.00 0.01 17 6 -0.04 -0.00 0.00 -0.05 0.07 -0.04 -0.06 0.00 -0.01 18 6 -0.03 -0.02 0.05 0.04 0.04 0.01 -0.04 0.03 -0.08 19 1 0.20 -0.04 0.05 0.19 -0.02 0.01 0.31 0.07 -0.08 20 1 0.33 -0.02 -0.03 -0.04 0.10 0.02 0.52 0.05 0.05 21 1 0.33 -0.02 0.03 0.04 -0.10 0.02 0.52 0.05 -0.05 22 1 0.20 -0.04 -0.05 -0.19 0.02 0.01 0.31 0.07 0.08 23 1 0.02 0.09 -0.00 -0.01 0.00 0.01 -0.02 -0.14 -0.03 24 6 0.01 0.01 -0.00 0.06 0.05 -0.07 -0.07 -0.03 0.01 25 6 0.01 0.01 0.00 -0.06 -0.05 -0.07 -0.07 -0.03 -0.01 26 6 -0.00 -0.00 -0.00 0.12 -0.04 -0.00 0.08 0.02 -0.01 27 8 0.00 -0.00 -0.00 -0.03 -0.01 0.03 -0.02 0.00 -0.01 28 8 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.00 29 6 -0.00 -0.00 0.00 -0.12 0.04 -0.00 0.08 0.02 0.01 30 8 0.00 -0.00 0.00 0.03 0.01 0.03 -0.02 0.00 0.01 31 1 0.02 -0.01 0.01 -0.15 0.07 -0.04 -0.09 0.07 -0.09 32 1 0.02 -0.01 -0.01 0.15 -0.07 -0.04 -0.09 0.07 0.09 33 1 0.02 0.09 0.00 0.01 -0.00 0.01 -0.02 -0.14 0.03 31 32 33 A" A' A' Frequencies -- 784.3371 787.1590 806.4875 Red. masses -- 5.6479 2.7144 3.5952 Frc consts -- 2.0471 0.9909 1.3777 IR Inten -- 4.6599 12.4595 2.1881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.01 -0.00 0.12 0.13 0.08 -0.06 0.23 2 6 0.03 0.02 0.07 0.02 -0.06 0.06 -0.03 0.04 0.08 3 6 -0.03 -0.02 0.07 0.02 -0.06 -0.06 -0.03 0.04 -0.08 4 6 -0.06 -0.04 0.03 -0.05 0.00 -0.11 -0.02 -0.03 -0.10 5 6 -0.11 -0.08 -0.07 -0.03 0.04 -0.01 0.02 -0.03 -0.00 6 6 0.11 0.08 -0.07 -0.03 0.04 0.01 0.02 -0.03 0.00 7 6 0.06 0.04 0.03 -0.05 0.00 0.11 -0.02 -0.03 0.10 8 1 -0.04 -0.03 0.03 0.04 -0.23 0.11 -0.14 0.02 0.10 9 1 0.16 0.11 0.03 0.20 -0.39 -0.07 -0.19 0.20 -0.07 10 1 -0.16 -0.11 0.03 0.20 -0.39 0.07 -0.19 0.20 0.07 11 1 0.04 0.03 0.03 0.04 -0.23 -0.11 -0.14 0.02 -0.10 12 6 0.08 0.01 0.01 -0.00 0.12 -0.13 0.08 -0.06 -0.23 13 6 0.29 -0.00 -0.02 0.04 -0.01 0.01 -0.05 0.00 -0.08 14 6 -0.29 0.00 -0.02 0.04 -0.01 -0.01 -0.05 0.00 0.08 15 6 0.09 0.01 -0.01 -0.01 -0.02 -0.04 0.01 0.04 0.12 16 6 -0.13 0.02 0.02 -0.03 -0.02 -0.01 0.04 0.01 0.01 17 6 0.13 -0.02 0.02 -0.03 -0.02 0.01 0.04 0.01 -0.01 18 6 -0.09 -0.01 -0.01 -0.01 -0.02 0.04 0.01 0.04 -0.12 19 1 -0.48 0.01 -0.01 0.10 -0.04 0.04 -0.09 0.12 -0.12 20 1 0.06 -0.04 -0.00 0.22 -0.03 -0.01 -0.29 0.06 0.08 21 1 -0.06 0.04 -0.00 0.22 -0.03 0.01 -0.29 0.06 -0.08 22 1 0.48 -0.01 -0.01 0.10 -0.04 -0.04 -0.09 0.12 0.12 23 1 0.02 0.01 0.01 -0.03 0.26 -0.13 0.20 -0.14 -0.24 24 6 0.03 0.07 -0.07 0.01 0.08 -0.05 -0.01 -0.05 -0.02 25 6 -0.03 -0.07 -0.07 0.01 0.08 0.05 -0.01 -0.05 0.02 26 6 0.12 -0.13 -0.02 -0.01 -0.02 0.00 0.02 0.01 -0.01 27 8 -0.03 0.01 0.08 0.00 -0.00 0.01 -0.01 0.01 -0.01 28 8 0.00 -0.00 -0.06 0.01 -0.10 -0.00 -0.01 0.05 0.00 29 6 -0.12 0.13 -0.02 -0.01 -0.02 -0.00 0.02 0.01 0.01 30 8 0.03 -0.01 0.08 0.00 -0.00 -0.01 -0.01 0.01 0.01 31 1 -0.08 -0.00 -0.07 0.07 0.02 0.02 0.08 -0.09 -0.11 32 1 0.08 0.00 -0.07 0.07 0.02 -0.02 0.08 -0.09 0.11 33 1 -0.02 -0.01 0.01 -0.03 0.26 0.13 0.20 -0.14 0.24 34 35 36 A" A' A" Frequencies -- 835.2083 856.2432 872.4435 Red. masses -- 3.1550 3.2999 1.9497 Frc consts -- 1.2967 1.4254 0.8744 IR Inten -- 0.0207 6.2503 2.2417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.03 0.11 0.09 -0.07 -0.03 0.10 0.02 2 6 0.07 -0.09 0.06 0.03 -0.01 0.03 0.01 -0.01 -0.01 3 6 -0.07 0.09 0.06 0.03 -0.01 -0.03 -0.01 0.01 -0.01 4 6 -0.03 -0.02 0.06 -0.02 -0.01 -0.04 -0.04 0.07 -0.02 5 6 -0.12 -0.03 -0.07 -0.03 -0.01 -0.01 -0.00 0.05 0.02 6 6 0.12 0.03 -0.07 -0.03 -0.01 0.01 0.00 -0.05 0.02 7 6 0.03 0.02 0.06 -0.02 -0.01 0.04 0.04 -0.07 -0.02 8 1 -0.23 0.20 0.06 -0.05 -0.04 0.05 -0.28 0.46 -0.01 9 1 0.08 0.16 0.01 0.00 -0.08 -0.01 -0.19 0.21 0.00 10 1 -0.08 -0.16 0.01 0.00 -0.08 0.01 0.19 -0.21 0.00 11 1 0.23 -0.20 0.06 -0.05 -0.04 -0.05 0.28 -0.46 -0.01 12 6 0.07 0.07 -0.03 0.11 0.09 0.07 0.03 -0.10 0.02 13 6 -0.12 -0.00 -0.02 -0.04 0.02 0.05 -0.00 -0.01 0.03 14 6 0.12 0.00 -0.02 -0.04 0.02 -0.05 0.00 0.01 0.03 15 6 0.01 0.02 -0.01 -0.00 -0.02 -0.06 0.03 -0.02 0.04 16 6 0.05 0.05 0.02 0.03 -0.02 -0.01 0.02 -0.07 -0.04 17 6 -0.05 -0.05 0.02 0.03 -0.02 0.01 -0.02 0.07 -0.04 18 6 -0.01 -0.02 -0.01 -0.00 -0.02 0.06 -0.03 0.02 0.04 19 1 0.37 0.02 -0.01 0.01 -0.08 0.07 0.18 -0.04 0.04 20 1 0.12 -0.08 -0.02 -0.17 -0.05 -0.03 0.09 0.11 0.01 21 1 -0.12 0.08 -0.02 -0.17 -0.05 0.03 -0.09 -0.11 0.01 22 1 -0.37 -0.02 -0.01 0.01 -0.08 -0.07 -0.18 0.04 0.04 23 1 -0.00 0.10 -0.03 0.31 0.23 0.07 0.03 -0.13 0.02 24 6 0.12 0.02 -0.03 -0.14 -0.07 0.10 -0.01 -0.00 -0.04 25 6 -0.12 -0.02 -0.03 -0.14 -0.07 -0.10 0.01 0.00 -0.04 26 6 0.08 0.02 0.00 0.15 0.02 0.00 0.01 -0.05 0.01 27 8 -0.02 -0.01 -0.01 -0.03 -0.00 -0.01 -0.00 0.00 0.04 28 8 -0.00 -0.00 0.03 -0.07 0.03 -0.00 0.00 -0.00 -0.07 29 6 -0.08 -0.02 0.00 0.15 0.02 -0.00 -0.01 0.05 0.01 30 8 0.02 0.01 -0.01 -0.03 -0.00 0.01 0.00 -0.00 0.04 31 1 -0.28 0.12 0.10 -0.07 0.06 -0.42 0.06 -0.01 -0.12 32 1 0.28 -0.12 0.10 -0.07 0.06 0.42 -0.06 0.01 -0.12 33 1 0.00 -0.10 -0.03 0.31 0.23 -0.07 -0.03 0.13 0.02 37 38 39 A" A' A" Frequencies -- 886.7645 912.6701 915.5287 Red. masses -- 1.4323 3.7554 3.5366 Frc consts -- 0.6636 1.8431 1.7466 IR Inten -- 0.0356 0.2152 43.4838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.11 -0.09 -0.04 0.03 -0.08 0.09 2 6 0.01 -0.02 -0.00 -0.01 0.02 0.00 -0.07 0.10 -0.01 3 6 -0.01 0.02 -0.00 -0.01 0.02 -0.00 0.07 -0.10 -0.01 4 6 0.03 -0.04 -0.00 -0.01 0.02 -0.01 -0.05 0.07 -0.04 5 6 0.01 -0.02 0.00 0.01 -0.03 -0.00 -0.01 0.03 0.02 6 6 -0.01 0.02 0.00 0.01 -0.03 0.00 0.01 -0.03 0.02 7 6 -0.03 0.04 -0.00 -0.01 0.02 0.01 0.05 -0.07 -0.04 8 1 0.16 -0.22 -0.01 0.06 -0.10 0.00 -0.19 0.35 -0.03 9 1 0.09 -0.13 0.00 -0.10 0.13 0.00 -0.14 0.21 0.04 10 1 -0.09 0.13 0.00 -0.10 0.13 -0.00 0.14 -0.21 0.04 11 1 -0.16 0.22 -0.01 0.06 -0.10 -0.00 0.19 -0.35 -0.03 12 6 0.01 -0.01 0.01 0.11 -0.09 0.04 -0.03 0.08 0.09 13 6 0.05 -0.00 0.00 0.01 -0.01 -0.02 0.08 0.02 -0.03 14 6 -0.05 0.00 0.00 0.01 -0.01 0.02 -0.08 -0.02 -0.03 15 6 0.10 -0.00 0.00 -0.00 -0.00 0.01 0.06 0.01 -0.09 16 6 0.04 -0.01 -0.00 0.01 0.02 -0.00 0.01 0.08 0.06 17 6 -0.04 0.01 -0.00 0.01 0.02 0.00 -0.01 -0.08 0.06 18 6 -0.10 0.00 0.00 -0.00 -0.00 -0.01 -0.06 -0.01 -0.09 19 1 0.53 0.01 0.00 0.02 0.02 -0.01 0.24 0.10 -0.09 20 1 0.30 0.01 0.00 -0.03 0.02 -0.00 0.16 -0.09 0.04 21 1 -0.30 -0.01 0.00 -0.03 0.02 0.00 -0.16 0.09 0.04 22 1 -0.53 -0.01 0.00 0.02 0.02 0.01 -0.24 -0.10 -0.09 23 1 0.02 -0.02 0.01 0.30 -0.26 0.03 -0.04 0.15 0.09 24 6 -0.03 -0.01 -0.01 -0.09 0.24 0.06 -0.05 0.05 0.01 25 6 0.03 0.01 -0.01 -0.09 0.24 -0.06 0.05 -0.05 0.01 26 6 -0.02 -0.02 0.00 -0.06 -0.00 0.05 -0.02 0.01 -0.06 27 8 0.00 0.00 0.02 0.01 -0.05 0.04 0.00 -0.01 -0.07 28 8 -0.00 -0.00 -0.03 0.03 -0.17 -0.00 0.00 -0.00 0.21 29 6 0.02 0.02 0.00 -0.06 -0.00 -0.05 0.02 -0.01 -0.06 30 8 -0.00 -0.00 0.02 0.01 -0.05 -0.04 -0.00 0.01 -0.07 31 1 0.06 -0.01 -0.05 -0.16 0.38 -0.11 0.09 -0.12 0.01 32 1 -0.06 0.01 -0.05 -0.16 0.38 0.11 -0.09 0.12 0.01 33 1 -0.02 0.02 0.01 0.30 -0.26 -0.03 0.04 -0.15 0.09 40 41 42 A" A" A' Frequencies -- 938.4630 946.3904 955.6763 Red. masses -- 5.4814 5.5547 1.4032 Frc consts -- 2.8443 2.9312 0.7551 IR Inten -- 98.4415 73.2961 0.3419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.16 0.07 0.05 -0.24 -0.00 -0.01 -0.00 2 6 0.09 -0.12 -0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 3 6 -0.09 0.12 -0.02 -0.00 -0.01 0.01 -0.01 0.00 0.01 4 6 0.04 -0.06 -0.09 0.01 0.02 0.08 0.02 -0.03 0.00 5 6 0.05 0.01 0.05 -0.00 0.00 -0.03 -0.01 0.02 -0.00 6 6 -0.05 -0.01 0.05 0.00 -0.00 -0.03 -0.01 0.02 0.00 7 6 -0.04 0.06 -0.09 -0.01 -0.02 0.08 0.02 -0.03 -0.00 8 1 0.23 -0.15 -0.10 -0.09 -0.02 0.09 -0.09 0.14 -0.00 9 1 0.08 -0.17 0.08 -0.06 0.00 -0.11 0.06 -0.09 0.00 10 1 -0.08 0.17 0.08 0.06 -0.00 -0.11 0.06 -0.09 -0.00 11 1 -0.23 0.15 -0.10 0.09 0.02 0.09 -0.09 0.14 0.00 12 6 0.09 -0.14 0.16 -0.07 -0.05 -0.24 -0.00 -0.01 0.00 13 6 -0.06 -0.02 -0.00 0.07 -0.03 0.02 0.03 -0.00 -0.00 14 6 0.06 0.02 -0.00 -0.07 0.03 0.02 0.03 -0.00 0.00 15 6 -0.03 -0.02 -0.01 0.03 0.01 0.17 -0.10 -0.00 0.00 16 6 -0.01 -0.05 -0.01 0.01 -0.09 -0.08 0.07 0.00 0.00 17 6 0.01 0.05 -0.01 -0.01 0.09 -0.08 0.07 0.00 -0.00 18 6 0.03 0.02 -0.01 -0.03 -0.01 0.17 -0.10 -0.00 -0.00 19 1 -0.12 0.02 -0.01 0.11 -0.15 0.17 0.56 0.01 -0.00 20 1 -0.09 0.08 0.06 0.08 0.07 -0.12 -0.36 -0.00 0.00 21 1 0.09 -0.08 0.06 -0.08 -0.07 -0.12 -0.36 -0.00 -0.00 22 1 0.12 -0.02 -0.01 -0.11 0.15 0.17 0.56 0.01 0.00 23 1 0.08 -0.22 0.16 -0.00 -0.18 -0.25 -0.04 -0.01 0.00 24 6 0.07 0.09 -0.11 -0.01 0.05 0.12 0.00 0.01 -0.02 25 6 -0.07 -0.09 -0.11 0.01 -0.05 0.12 0.00 0.01 0.02 26 6 0.09 -0.07 -0.10 0.07 -0.03 -0.11 -0.00 -0.00 -0.00 27 8 -0.01 -0.01 -0.04 -0.02 0.02 -0.08 0.00 0.00 -0.00 28 8 -0.00 -0.00 0.27 0.00 -0.00 0.23 0.00 -0.01 0.00 29 6 -0.09 0.07 -0.10 -0.07 0.03 -0.11 -0.00 -0.00 0.00 30 8 0.01 0.01 -0.04 0.02 -0.02 -0.08 0.00 0.00 0.00 31 1 0.02 -0.19 -0.18 -0.03 -0.11 0.28 -0.01 0.01 0.04 32 1 -0.02 0.19 -0.18 0.03 0.11 0.28 -0.01 0.01 -0.04 33 1 -0.08 0.22 0.16 0.00 0.18 -0.25 -0.04 -0.01 -0.00 43 44 45 A' A" A" Frequencies -- 960.0522 982.6504 993.5762 Red. masses -- 1.4210 3.4726 1.3172 Frc consts -- 0.7717 1.9756 0.7661 IR Inten -- 1.1285 20.7617 0.0904 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.16 0.01 0.02 -0.01 0.00 -0.00 2 6 -0.02 0.03 0.00 0.04 0.03 0.01 -0.00 -0.00 -0.00 3 6 -0.02 0.03 -0.00 -0.04 -0.03 0.01 0.00 0.00 -0.00 4 6 0.06 -0.09 -0.00 -0.00 -0.00 -0.12 -0.00 0.00 0.01 5 6 -0.04 0.06 0.00 0.07 0.05 0.06 -0.00 -0.01 -0.00 6 6 -0.04 0.06 -0.00 -0.07 -0.05 0.06 0.00 0.01 -0.00 7 6 0.06 -0.09 0.00 0.00 0.00 -0.12 0.00 -0.00 0.01 8 1 -0.32 0.45 0.01 0.06 0.05 -0.12 -0.01 0.01 0.01 9 1 0.20 -0.30 -0.00 -0.07 -0.05 0.06 0.02 -0.02 -0.00 10 1 0.20 -0.30 0.00 0.07 0.05 0.06 -0.02 0.02 -0.00 11 1 -0.32 0.45 -0.01 -0.06 -0.05 -0.12 0.01 -0.01 0.01 12 6 0.01 -0.01 -0.00 -0.16 -0.01 0.02 0.01 -0.00 -0.00 13 6 -0.01 -0.01 -0.01 0.07 -0.01 -0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 -0.07 0.01 -0.00 -0.00 -0.00 0.00 15 6 0.03 0.00 0.00 0.02 -0.00 -0.00 -0.05 -0.00 -0.00 16 6 -0.02 0.00 -0.00 0.02 -0.01 -0.00 0.10 0.00 0.00 17 6 -0.02 0.00 0.00 -0.02 0.01 -0.00 -0.10 -0.00 0.00 18 6 0.03 0.00 -0.00 -0.02 0.00 -0.00 0.05 0.00 -0.00 19 1 -0.16 0.01 -0.00 0.05 0.00 -0.00 -0.34 -0.00 -0.00 20 1 0.10 0.01 0.00 0.13 0.02 0.01 0.61 0.01 -0.00 21 1 0.10 0.01 -0.00 -0.13 -0.02 0.01 -0.61 -0.01 -0.00 22 1 -0.16 0.01 0.00 -0.05 -0.00 -0.00 0.34 0.00 -0.00 23 1 0.07 -0.07 -0.00 -0.44 -0.01 0.03 0.03 -0.00 -0.00 24 6 0.00 0.02 0.02 0.19 -0.00 0.03 -0.01 -0.00 -0.00 25 6 0.00 0.02 -0.02 -0.19 0.00 0.03 0.01 0.00 -0.00 26 6 -0.01 0.00 0.01 0.09 0.05 0.03 -0.00 -0.00 -0.00 27 8 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 28 8 0.00 -0.01 -0.00 -0.00 0.00 -0.06 -0.00 -0.00 0.00 29 6 -0.01 0.00 -0.01 -0.09 -0.05 0.03 0.00 0.00 -0.00 30 8 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 31 1 -0.01 0.03 -0.02 -0.31 0.06 0.20 0.01 -0.00 -0.01 32 1 -0.01 0.03 0.02 0.31 -0.06 0.20 -0.01 0.00 -0.01 33 1 0.07 -0.07 0.00 0.44 0.01 0.03 -0.03 0.00 -0.00 46 47 48 A" A' A' Frequencies -- 995.9408 1044.7760 1047.2250 Red. masses -- 1.3160 2.5083 2.3174 Frc consts -- 0.7691 1.6131 1.4973 IR Inten -- 0.0014 1.9951 4.1575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.03 0.01 0.02 0.00 -0.02 -0.00 2 6 -0.00 0.00 -0.00 -0.02 -0.02 0.00 0.02 0.01 -0.01 3 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.02 0.01 0.01 4 6 0.03 -0.04 0.00 -0.05 -0.03 0.07 0.06 0.04 -0.07 5 6 -0.06 0.09 -0.00 0.08 0.05 0.08 -0.09 -0.06 -0.10 6 6 0.06 -0.09 -0.00 0.08 0.05 -0.08 -0.09 -0.06 0.10 7 6 -0.03 0.04 0.00 -0.05 -0.03 -0.07 0.06 0.04 0.07 8 1 0.19 -0.28 -0.00 -0.27 -0.21 -0.08 0.33 0.24 0.08 9 1 -0.34 0.50 -0.00 0.04 0.03 -0.19 -0.04 -0.03 0.22 10 1 0.34 -0.50 -0.00 0.04 0.03 0.19 -0.04 -0.03 -0.22 11 1 -0.19 0.28 -0.00 -0.27 -0.21 0.08 0.33 0.24 -0.08 12 6 0.00 -0.00 0.00 -0.03 0.01 -0.02 0.00 -0.02 0.00 13 6 -0.00 -0.00 -0.00 0.01 0.02 -0.01 -0.00 0.02 -0.01 14 6 0.00 0.00 -0.00 0.01 0.02 0.01 -0.00 0.02 0.01 15 6 -0.00 -0.00 -0.00 -0.01 0.07 -0.08 0.00 0.07 -0.07 16 6 0.00 -0.00 -0.00 0.00 -0.11 -0.09 0.00 -0.10 -0.09 17 6 -0.00 0.00 -0.00 0.00 -0.11 0.09 0.00 -0.10 0.09 18 6 0.00 0.00 -0.00 -0.01 0.07 0.08 0.00 0.07 0.07 19 1 -0.01 0.00 -0.00 0.02 0.41 0.09 -0.01 0.38 0.08 20 1 0.02 0.00 0.00 -0.01 -0.05 0.22 0.00 -0.04 0.20 21 1 -0.02 -0.00 0.00 -0.01 -0.05 -0.22 0.00 -0.04 -0.20 22 1 0.01 -0.00 -0.00 0.02 0.41 -0.09 -0.01 0.38 -0.08 23 1 0.00 -0.01 0.00 0.07 -0.10 -0.02 -0.05 -0.10 0.00 24 6 0.00 -0.00 -0.00 0.03 -0.00 0.08 -0.01 -0.00 -0.02 25 6 -0.00 0.00 -0.00 0.03 -0.00 -0.08 -0.01 -0.00 0.02 26 6 -0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 -0.00 -0.00 27 8 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 28 8 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 29 6 0.00 0.00 -0.00 -0.02 0.00 -0.01 0.00 -0.00 0.00 30 8 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 31 1 0.00 0.00 -0.01 0.06 0.02 -0.16 -0.03 -0.01 0.06 32 1 -0.00 -0.00 -0.01 0.06 0.02 0.16 -0.03 -0.01 -0.06 33 1 -0.00 0.01 0.00 0.07 -0.10 0.02 -0.05 -0.10 -0.00 49 50 51 A' A" A" Frequencies -- 1063.1442 1082.5080 1111.5687 Red. masses -- 2.8280 3.4239 2.2612 Frc consts -- 1.8833 2.3640 1.6462 IR Inten -- 0.4008 109.0222 0.1586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 0.05 -0.01 0.01 0.01 -0.04 -0.06 0.01 2 6 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.08 3 6 0.01 -0.01 0.01 0.01 0.01 -0.02 -0.00 -0.01 0.08 4 6 0.02 0.03 -0.02 0.00 -0.00 0.02 0.02 0.02 -0.12 5 6 -0.03 -0.02 -0.05 -0.01 -0.01 -0.01 -0.01 -0.00 0.05 6 6 -0.03 -0.02 0.05 0.01 0.01 -0.01 0.01 0.00 0.05 7 6 0.02 0.03 0.02 -0.00 0.00 0.02 -0.02 -0.02 -0.12 8 1 0.20 0.09 0.03 0.01 -0.00 0.02 -0.18 -0.11 -0.13 9 1 -0.00 0.00 0.12 -0.00 0.00 -0.03 0.14 0.10 0.33 10 1 -0.00 0.00 -0.12 0.00 -0.00 -0.03 -0.14 -0.10 0.33 11 1 0.20 0.09 -0.03 -0.01 0.00 0.02 0.18 0.11 -0.13 12 6 -0.11 0.05 -0.05 0.01 -0.01 0.01 0.04 0.06 0.01 13 6 0.03 -0.03 -0.03 0.02 -0.00 -0.02 -0.01 -0.01 -0.08 14 6 0.03 -0.03 0.03 -0.02 0.00 -0.02 0.01 0.01 -0.08 15 6 -0.01 -0.03 0.02 0.01 -0.00 0.04 -0.00 -0.03 0.12 16 6 0.00 0.04 0.03 0.00 -0.00 -0.02 -0.00 0.01 -0.05 17 6 0.00 0.04 -0.03 -0.00 0.00 -0.02 0.00 -0.01 -0.05 18 6 -0.01 -0.03 -0.02 -0.01 0.00 0.04 0.00 0.03 0.12 19 1 0.07 -0.11 -0.03 0.01 0.01 0.05 -0.02 0.23 0.13 20 1 -0.01 0.01 -0.08 0.01 -0.04 -0.09 -0.00 -0.19 -0.35 21 1 -0.01 0.01 0.08 -0.01 0.04 -0.09 0.00 0.19 -0.35 22 1 0.07 -0.11 0.03 -0.01 -0.01 0.05 0.02 -0.23 0.13 23 1 -0.01 -0.16 -0.05 0.14 -0.14 0.01 0.01 -0.06 0.01 24 6 0.09 -0.01 0.21 -0.01 0.20 -0.05 -0.04 -0.00 -0.01 25 6 0.09 -0.01 -0.21 0.01 -0.20 -0.05 0.04 0.00 -0.01 26 6 -0.05 0.01 0.02 0.04 0.20 0.12 -0.03 -0.01 -0.00 27 8 0.01 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 28 8 0.02 0.01 0.00 -0.00 -0.00 -0.07 0.00 0.00 0.00 29 6 -0.05 0.01 -0.02 -0.04 -0.20 0.12 0.03 0.01 -0.00 30 8 0.01 -0.02 -0.01 0.01 0.02 -0.02 -0.00 -0.00 0.00 31 1 0.19 0.06 -0.52 0.17 -0.55 0.08 -0.02 0.09 0.00 32 1 0.19 0.06 0.52 -0.17 0.55 0.08 0.02 -0.09 0.00 33 1 -0.01 -0.16 0.05 -0.14 0.14 0.01 -0.01 0.06 0.01 52 53 54 A" A' A" Frequencies -- 1138.7849 1148.3528 1177.7326 Red. masses -- 1.7135 1.3399 2.2310 Frc consts -- 1.3092 1.0410 1.8233 IR Inten -- 8.8556 2.2707 1.7216 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.07 -0.06 0.02 0.01 -0.03 -0.04 0.02 2 6 -0.01 -0.00 -0.05 0.04 0.01 0.05 0.06 0.04 0.04 3 6 0.01 0.00 -0.05 0.04 0.01 -0.05 -0.06 -0.04 0.04 4 6 -0.03 -0.02 0.08 0.01 0.01 -0.01 -0.02 -0.02 -0.01 5 6 0.01 0.01 -0.04 -0.01 -0.01 0.01 0.03 0.02 0.00 6 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.01 -0.03 -0.02 0.00 7 6 0.03 0.02 0.08 0.01 0.01 0.01 0.02 0.02 -0.01 8 1 0.25 0.18 0.08 -0.03 -0.05 0.01 0.05 0.03 -0.00 9 1 -0.14 -0.10 -0.30 -0.00 -0.00 0.02 -0.09 -0.06 -0.12 10 1 0.14 0.10 -0.30 -0.00 -0.00 -0.02 0.09 0.06 -0.12 11 1 -0.25 -0.18 0.08 -0.03 -0.05 -0.01 -0.05 -0.03 -0.00 12 6 -0.02 0.01 0.07 -0.06 0.02 -0.01 0.03 0.04 0.02 13 6 0.00 -0.01 -0.05 0.01 0.00 -0.00 -0.00 -0.14 -0.10 14 6 -0.00 0.01 -0.05 0.01 0.00 0.00 0.00 0.14 -0.10 15 6 0.00 -0.04 0.07 -0.00 -0.00 -0.00 -0.00 0.06 0.03 16 6 -0.00 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.09 -0.01 17 6 0.00 -0.01 -0.04 0.00 -0.00 -0.00 -0.00 0.09 -0.01 18 6 -0.00 0.04 0.07 -0.00 -0.00 0.00 0.00 -0.06 0.03 19 1 -0.00 0.32 0.08 0.02 -0.03 0.00 -0.00 -0.10 0.02 20 1 0.00 -0.17 -0.30 -0.00 -0.01 -0.02 -0.00 0.21 0.20 21 1 -0.00 0.17 -0.30 -0.00 -0.01 0.02 0.00 -0.21 0.20 22 1 0.00 -0.32 0.08 0.02 -0.03 -0.00 0.00 0.10 0.02 23 1 -0.05 0.04 0.08 0.42 -0.08 -0.02 0.12 0.55 0.03 24 6 0.03 -0.03 -0.00 0.01 -0.02 0.06 -0.02 0.01 -0.01 25 6 -0.03 0.03 -0.00 0.01 -0.02 -0.06 0.02 -0.01 -0.01 26 6 -0.00 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 27 8 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 28 8 0.00 0.00 0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.00 29 6 0.00 0.02 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 30 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 31 1 -0.00 0.04 -0.08 -0.29 0.05 0.46 -0.01 0.00 0.05 32 1 0.00 -0.04 -0.08 -0.29 0.05 -0.46 0.01 -0.00 0.05 33 1 0.05 -0.04 0.08 0.42 -0.08 0.02 -0.12 -0.55 0.03 55 56 57 A' A" A' Frequencies -- 1182.7479 1184.2504 1185.3999 Red. masses -- 1.1867 2.9307 1.1403 Frc consts -- 0.9781 2.4216 0.9441 IR Inten -- 1.0246 4.4324 0.0472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.05 -0.00 -0.07 0.00 -0.00 -0.00 2 6 0.02 0.01 0.00 0.14 0.09 0.12 0.01 0.01 0.00 3 6 0.02 0.01 -0.00 -0.14 -0.09 0.12 0.01 0.01 -0.00 4 6 -0.02 -0.01 -0.01 -0.07 -0.05 -0.04 -0.02 -0.01 -0.01 5 6 0.01 0.01 -0.04 0.09 0.06 0.01 0.02 0.01 -0.05 6 6 0.01 0.01 0.04 -0.09 -0.06 0.01 0.02 0.01 0.05 7 6 -0.02 -0.01 0.01 0.07 0.05 -0.04 -0.02 -0.01 0.01 8 1 -0.18 -0.12 0.01 0.20 0.14 -0.04 -0.24 -0.17 0.01 9 1 0.12 0.08 0.27 -0.22 -0.15 -0.27 0.20 0.14 0.44 10 1 0.12 0.08 -0.27 0.22 0.15 -0.27 0.20 0.14 -0.44 11 1 -0.18 -0.12 -0.01 -0.20 -0.14 -0.04 -0.24 -0.17 -0.01 12 6 -0.00 -0.00 -0.00 0.05 0.00 -0.07 0.00 -0.00 0.00 13 6 -0.00 0.03 0.00 -0.01 0.09 0.07 -0.00 -0.00 -0.00 14 6 -0.00 0.03 -0.00 0.01 -0.09 0.07 -0.00 -0.00 0.00 15 6 0.00 -0.03 -0.02 -0.00 -0.03 -0.03 -0.00 0.02 0.00 16 6 -0.00 0.02 -0.05 -0.00 0.06 0.01 0.00 -0.01 0.04 17 6 -0.00 0.02 0.05 0.00 -0.06 0.01 0.00 -0.01 -0.04 18 6 0.00 -0.03 0.02 0.00 0.03 -0.03 -0.00 0.02 -0.00 19 1 0.00 -0.33 0.02 -0.00 0.04 -0.03 -0.00 0.18 -0.00 20 1 -0.00 0.22 0.42 0.00 -0.12 -0.10 0.00 -0.17 -0.30 21 1 -0.00 0.22 -0.42 -0.00 0.12 -0.10 0.00 -0.17 0.30 22 1 0.00 -0.33 -0.02 0.00 -0.04 -0.03 -0.00 0.18 0.00 23 1 -0.06 -0.14 -0.00 0.38 -0.10 -0.08 -0.04 -0.01 0.01 24 6 -0.00 0.00 -0.00 -0.03 0.02 -0.02 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.03 -0.02 -0.02 -0.00 -0.00 0.00 26 6 0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 27 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 28 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.01 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 30 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 31 1 0.01 -0.02 -0.00 -0.09 0.09 0.07 -0.00 0.01 -0.01 32 1 0.01 -0.02 0.00 0.09 -0.09 0.07 -0.00 0.01 0.01 33 1 -0.06 -0.14 0.00 -0.38 0.10 -0.08 -0.04 -0.01 -0.01 58 59 60 A' A' A" Frequencies -- 1199.6576 1214.2702 1215.4638 Red. masses -- 1.4608 2.1674 1.3303 Frc consts -- 1.2387 1.8828 1.1579 IR Inten -- 4.1472 13.4229 0.7170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 -0.03 -0.07 -0.04 0.03 0.06 -0.02 2 6 -0.05 -0.03 0.00 0.12 0.09 0.09 0.03 0.02 -0.02 3 6 -0.05 -0.03 -0.00 0.12 0.09 -0.09 -0.03 -0.02 -0.02 4 6 0.01 0.00 0.03 0.02 0.02 -0.05 0.02 0.01 0.02 5 6 0.02 0.01 -0.01 -0.05 -0.03 0.03 0.00 0.00 0.01 6 6 0.02 0.01 0.01 -0.05 -0.03 -0.03 -0.00 -0.00 0.01 7 6 0.01 0.00 -0.03 0.02 0.02 0.05 -0.02 -0.01 0.02 8 1 0.08 0.06 -0.03 -0.28 -0.18 0.06 -0.27 -0.19 0.02 9 1 0.11 0.07 0.20 -0.12 -0.08 -0.16 0.02 0.01 0.05 10 1 0.11 0.07 -0.20 -0.12 -0.08 0.16 -0.02 -0.01 0.05 11 1 0.08 0.06 0.03 -0.28 -0.18 -0.06 0.27 0.19 0.02 12 6 -0.00 -0.00 0.01 -0.03 -0.07 0.04 -0.03 -0.06 -0.02 13 6 0.00 -0.10 -0.02 -0.00 -0.03 0.03 0.00 -0.01 0.05 14 6 0.00 -0.10 0.02 -0.00 -0.03 -0.03 -0.00 0.01 0.05 15 6 -0.00 0.00 0.04 -0.00 0.01 0.02 0.00 -0.03 -0.03 16 6 -0.00 0.04 -0.02 -0.00 0.01 0.00 0.00 0.02 -0.01 17 6 -0.00 0.04 0.02 -0.00 0.01 -0.00 -0.00 -0.02 -0.01 18 6 -0.00 0.00 -0.04 -0.00 0.01 -0.02 -0.00 0.03 -0.03 19 1 0.00 0.19 -0.05 0.00 0.10 -0.02 0.00 0.34 -0.03 20 1 -0.00 0.18 0.26 0.00 0.05 0.08 0.00 -0.05 -0.08 21 1 -0.00 0.18 -0.26 0.00 0.05 -0.08 -0.00 0.05 -0.08 22 1 0.00 0.19 0.05 0.00 0.10 0.02 -0.00 -0.34 -0.03 23 1 0.18 0.48 0.01 -0.26 0.23 0.05 0.24 0.38 -0.02 24 6 0.01 -0.01 0.00 0.03 -0.04 -0.00 0.04 -0.02 0.01 25 6 0.01 -0.01 -0.00 0.03 -0.04 0.00 -0.04 0.02 0.01 26 6 -0.01 0.02 0.01 -0.04 0.03 0.01 0.02 -0.00 -0.00 27 8 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 28 8 0.00 -0.02 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 29 6 -0.01 0.02 -0.01 -0.04 0.03 -0.01 -0.02 0.00 -0.00 30 8 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 31 1 -0.05 0.09 -0.01 -0.13 0.33 -0.15 0.12 -0.16 -0.08 32 1 -0.05 0.09 0.01 -0.13 0.33 0.15 -0.12 0.16 -0.08 33 1 0.18 0.48 -0.01 -0.26 0.23 -0.05 -0.24 -0.38 -0.02 61 62 63 A' A' A" Frequencies -- 1227.7846 1233.3166 1238.2324 Red. masses -- 3.9764 4.2214 1.4509 Frc consts -- 3.5317 3.7832 1.3106 IR Inten -- 115.1403 86.2459 0.2273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.06 0.01 0.13 -0.05 0.07 -0.07 0.02 2 6 -0.06 -0.03 0.03 0.04 0.01 -0.04 0.01 0.02 -0.01 3 6 -0.06 -0.03 -0.03 0.04 0.01 0.04 -0.01 -0.02 -0.01 4 6 0.02 0.01 0.03 -0.02 -0.01 -0.02 0.00 0.00 0.01 5 6 0.01 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 6 6 0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 7 6 0.02 0.01 -0.03 -0.02 -0.01 0.02 -0.00 -0.00 0.01 8 1 0.14 0.11 -0.03 -0.09 -0.08 0.02 -0.10 -0.05 0.01 9 1 0.07 0.05 0.13 -0.06 -0.04 -0.10 -0.00 -0.00 -0.00 10 1 0.07 0.05 -0.13 -0.06 -0.04 0.10 0.00 0.00 -0.00 11 1 0.14 0.11 0.03 -0.09 -0.08 -0.02 0.10 0.05 0.01 12 6 -0.03 -0.09 -0.06 0.01 0.13 0.05 -0.07 0.07 0.02 13 6 -0.00 0.13 0.12 -0.00 -0.09 -0.13 0.01 0.01 -0.04 14 6 -0.00 0.13 -0.12 -0.00 -0.09 0.13 -0.01 -0.01 -0.04 15 6 -0.00 0.05 -0.04 0.00 -0.06 0.02 0.00 0.02 0.02 16 6 0.00 -0.07 0.04 -0.00 0.05 -0.04 0.00 -0.01 0.01 17 6 0.00 -0.07 -0.04 -0.00 0.05 0.04 -0.00 0.01 0.01 18 6 -0.00 0.05 0.04 0.00 -0.06 -0.02 -0.00 -0.02 0.02 19 1 0.01 -0.35 0.05 -0.01 0.22 -0.02 0.02 -0.24 0.03 20 1 0.00 -0.09 -0.07 -0.00 0.04 0.01 -0.00 0.02 0.03 21 1 0.00 -0.09 0.07 -0.00 0.04 -0.01 0.00 -0.02 0.03 22 1 0.01 -0.35 -0.05 -0.01 0.22 0.02 -0.02 0.24 0.03 23 1 0.34 0.12 -0.07 -0.01 -0.45 0.05 0.47 -0.24 0.01 24 6 0.04 -0.09 -0.05 -0.02 -0.08 -0.04 0.08 -0.02 0.01 25 6 0.04 -0.09 0.05 -0.02 -0.08 0.04 -0.08 0.02 0.01 26 6 -0.04 0.19 0.09 0.01 0.22 0.10 0.00 -0.01 -0.00 27 8 0.01 -0.02 -0.04 -0.00 -0.03 -0.04 -0.00 0.00 -0.00 28 8 0.02 -0.14 -0.00 0.01 -0.16 0.00 0.00 -0.00 0.00 29 6 -0.04 0.19 -0.09 0.01 0.22 -0.10 -0.00 0.01 -0.00 30 8 0.01 -0.02 0.04 -0.00 -0.03 0.04 0.00 -0.00 -0.00 31 1 -0.04 0.15 -0.10 -0.01 -0.20 0.18 0.11 0.00 -0.34 32 1 -0.04 0.15 0.10 -0.01 -0.20 -0.18 -0.11 -0.00 -0.34 33 1 0.34 0.12 0.07 -0.01 -0.45 -0.05 -0.47 0.24 0.01 64 65 66 A' A" A" Frequencies -- 1287.1802 1291.0577 1320.2889 Red. masses -- 1.6085 1.4600 1.5417 Frc consts -- 1.5702 1.4338 1.5834 IR Inten -- 1.1248 2.3211 1.2968 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.05 0.02 0.05 -0.00 -0.01 0.03 2 6 -0.01 -0.02 -0.05 0.02 0.01 -0.07 0.01 0.01 -0.02 3 6 -0.01 -0.02 0.05 -0.02 -0.01 -0.07 -0.01 -0.01 -0.02 4 6 -0.03 -0.02 0.01 0.00 0.00 0.03 -0.01 -0.00 0.01 5 6 0.02 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.01 6 6 0.02 0.01 0.02 0.00 0.00 0.01 -0.00 -0.00 0.01 7 6 -0.03 -0.02 -0.01 -0.00 -0.00 0.03 0.01 0.00 0.01 8 1 0.08 0.04 -0.01 -0.27 -0.18 0.04 -0.11 -0.07 0.01 9 1 0.00 -0.00 -0.02 -0.03 -0.02 -0.05 -0.03 -0.02 -0.05 10 1 0.00 -0.00 0.02 0.03 0.02 -0.05 0.03 0.02 -0.05 11 1 0.08 0.04 0.01 0.27 0.18 0.04 0.11 0.07 0.01 12 6 0.03 0.06 -0.01 -0.05 -0.02 0.05 0.00 0.01 0.03 13 6 -0.01 0.01 -0.04 0.01 -0.01 -0.00 -0.01 0.03 -0.03 14 6 -0.01 0.01 0.04 -0.01 0.01 -0.00 0.01 -0.03 -0.03 15 6 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.01 0.01 16 6 0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 17 6 0.00 0.01 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.01 18 6 0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.01 0.01 19 1 -0.00 -0.02 0.01 0.01 0.03 0.00 0.00 -0.23 0.02 20 1 -0.00 -0.04 -0.05 0.00 0.01 0.00 -0.00 -0.06 -0.08 21 1 -0.00 -0.04 0.05 -0.00 -0.01 0.00 0.00 0.06 -0.08 22 1 -0.00 -0.02 -0.01 -0.01 -0.03 0.00 -0.00 0.23 0.02 23 1 0.05 -0.15 -0.01 0.18 -0.09 0.04 0.06 -0.03 0.03 24 6 0.04 -0.07 -0.07 -0.05 0.06 -0.05 -0.01 -0.11 -0.07 25 6 0.04 -0.07 0.07 0.05 -0.06 -0.05 0.01 0.11 -0.07 26 6 -0.04 -0.04 -0.02 -0.03 0.00 0.00 0.03 -0.02 -0.01 27 8 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.02 28 8 0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 29 6 -0.04 -0.04 0.02 0.03 -0.00 0.00 -0.03 0.02 -0.01 30 8 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 31 1 -0.27 0.58 -0.15 -0.37 0.37 0.23 0.04 -0.37 0.50 32 1 -0.27 0.58 0.15 0.37 -0.37 0.23 -0.04 0.37 0.50 33 1 0.05 -0.15 0.01 -0.18 0.09 0.04 -0.06 0.03 0.03 67 68 69 A' A" A' Frequencies -- 1324.5102 1331.4052 1351.9211 Red. masses -- 2.7344 1.4297 3.5711 Frc consts -- 2.8263 1.4932 3.8455 IR Inten -- 6.7252 1.3049 0.9300 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.06 0.04 -0.04 -0.01 -0.03 0.08 -0.02 2 6 0.04 0.03 -0.12 -0.04 -0.02 0.03 0.02 0.01 -0.02 3 6 0.04 0.03 0.12 0.04 0.02 0.03 0.02 0.01 0.02 4 6 -0.09 -0.06 -0.00 0.02 0.01 -0.01 -0.00 -0.00 -0.01 5 6 0.04 0.03 -0.10 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 6 6 0.04 0.03 0.10 0.01 0.00 -0.02 -0.00 -0.00 0.01 7 6 -0.09 -0.06 0.00 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 8 1 0.09 0.07 0.00 0.23 0.17 -0.01 -0.05 -0.04 0.01 9 1 -0.08 -0.05 -0.15 0.08 0.05 0.12 -0.02 -0.02 -0.03 10 1 -0.08 -0.05 0.15 -0.08 -0.05 0.12 -0.02 -0.02 0.03 11 1 0.09 0.07 -0.00 -0.23 -0.17 -0.01 -0.05 -0.04 -0.01 12 6 0.07 -0.01 -0.06 -0.04 0.04 -0.01 -0.03 0.08 0.02 13 6 -0.01 -0.02 0.05 0.00 -0.06 0.05 0.00 -0.16 0.14 14 6 -0.01 -0.02 -0.05 -0.00 0.06 0.05 0.00 -0.16 -0.14 15 6 0.00 0.05 0.00 -0.00 0.04 -0.02 -0.00 0.16 0.01 16 6 0.00 -0.02 0.05 0.00 -0.01 -0.03 0.00 -0.06 0.17 17 6 0.00 -0.02 -0.05 -0.00 0.01 -0.03 0.00 -0.06 -0.17 18 6 0.00 0.05 -0.00 0.00 -0.04 -0.02 -0.00 0.16 -0.01 19 1 -0.01 -0.06 -0.00 0.00 0.40 -0.02 0.01 -0.05 -0.01 20 1 -0.00 0.04 0.06 -0.00 0.13 0.17 -0.00 0.20 0.27 21 1 -0.00 0.04 -0.06 0.00 -0.13 0.17 -0.00 0.20 -0.27 22 1 -0.01 -0.06 0.00 -0.00 -0.40 -0.02 0.01 -0.05 0.01 23 1 -0.37 0.19 -0.05 0.27 -0.20 -0.01 0.22 -0.43 0.01 24 6 0.00 -0.02 0.13 -0.01 -0.03 -0.04 -0.01 0.01 -0.07 25 6 0.00 -0.02 -0.13 0.01 0.03 -0.04 -0.01 0.01 0.07 26 6 -0.00 0.04 0.02 0.00 -0.01 -0.00 0.00 -0.02 -0.02 27 8 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 29 6 -0.00 0.04 -0.02 -0.00 0.01 -0.00 0.00 -0.02 0.02 30 8 0.00 -0.01 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.00 31 1 -0.28 0.04 0.34 -0.06 -0.06 0.22 0.09 0.03 -0.14 32 1 -0.28 0.04 -0.34 0.06 0.06 0.22 0.09 0.03 0.14 33 1 -0.37 0.19 0.05 -0.27 0.20 -0.01 0.22 -0.43 -0.01 70 71 72 A" A' A" Frequencies -- 1361.2551 1362.0507 1494.2004 Red. masses -- 1.4429 2.5956 2.2931 Frc consts -- 1.5754 2.8371 3.0164 IR Inten -- 0.0017 1.3943 7.9215 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.10 -0.06 -0.02 -0.01 0.02 0.02 2 6 -0.04 -0.03 0.03 0.10 0.07 -0.08 0.04 0.03 -0.03 3 6 0.04 0.03 0.03 0.10 0.07 0.08 -0.04 -0.03 -0.03 4 6 0.04 0.03 -0.00 -0.09 -0.06 -0.01 0.00 0.00 0.05 5 6 -0.00 -0.00 -0.03 0.04 0.02 -0.12 0.06 0.04 -0.05 6 6 0.00 0.00 -0.03 0.04 0.02 0.12 -0.06 -0.04 -0.05 7 6 -0.04 -0.03 -0.00 -0.09 -0.06 0.01 -0.00 -0.00 0.05 8 1 0.29 0.19 -0.00 0.04 0.02 0.01 0.02 0.01 0.06 9 1 0.12 0.08 0.21 -0.12 -0.08 -0.19 0.10 0.07 0.29 10 1 -0.12 -0.08 0.21 -0.12 -0.08 0.19 -0.10 -0.07 0.29 11 1 -0.29 -0.19 -0.00 0.04 0.02 -0.01 -0.02 -0.01 0.06 12 6 -0.05 -0.07 0.00 -0.10 -0.06 0.02 0.01 -0.02 0.02 13 6 0.00 0.04 -0.03 0.00 0.02 -0.00 -0.00 0.10 -0.05 14 6 -0.00 -0.04 -0.03 0.00 0.02 0.00 0.00 -0.10 -0.05 15 6 0.00 -0.04 0.00 -0.00 -0.04 0.01 0.00 0.00 0.08 16 6 0.00 0.00 0.03 -0.00 0.02 -0.03 -0.00 0.12 -0.10 17 6 -0.00 -0.00 0.03 -0.00 0.02 0.03 0.00 -0.12 -0.10 18 6 -0.00 0.04 0.00 -0.00 -0.04 -0.01 -0.00 -0.00 0.08 19 1 0.01 -0.26 0.00 0.01 0.09 -0.01 -0.00 0.04 0.10 20 1 0.00 -0.11 -0.16 0.00 -0.02 -0.03 -0.00 0.22 0.52 21 1 -0.00 0.11 -0.16 0.00 -0.02 0.03 0.00 -0.22 0.52 22 1 -0.01 0.26 0.00 0.01 0.09 0.01 0.00 -0.04 0.10 23 1 0.26 0.31 0.00 0.49 0.17 0.02 -0.05 0.08 0.02 24 6 -0.01 0.02 -0.01 -0.01 0.02 -0.07 0.00 -0.00 -0.00 25 6 0.01 -0.02 -0.01 -0.01 0.02 0.07 -0.00 0.00 -0.00 26 6 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 27 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 30 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 31 1 -0.11 0.10 0.07 0.21 -0.13 -0.18 0.00 -0.01 0.00 32 1 0.11 -0.10 0.07 0.21 -0.13 0.18 -0.00 0.01 0.00 33 1 -0.26 -0.31 0.00 0.49 0.17 -0.02 0.05 -0.08 0.02 73 74 75 A" A' A' Frequencies -- 1497.3845 1501.3777 1516.8933 Red. masses -- 2.3267 2.2512 2.6357 Frc consts -- 3.0736 2.9898 3.5732 IR Inten -- 1.0700 26.9396 5.4503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.01 0.00 -0.05 2 6 0.08 0.06 -0.05 0.03 0.02 0.10 0.06 0.04 0.12 3 6 -0.08 -0.06 -0.05 0.03 0.02 -0.10 0.06 0.04 -0.12 4 6 0.00 0.00 0.08 -0.08 -0.06 0.01 -0.11 -0.07 0.00 5 6 0.10 0.07 -0.09 0.02 0.02 0.04 0.03 0.02 0.06 6 6 -0.10 -0.07 -0.09 0.02 0.02 -0.04 0.03 0.02 -0.06 7 6 -0.00 -0.00 0.08 -0.08 -0.06 -0.01 -0.11 -0.07 -0.00 8 1 0.02 0.02 0.10 0.31 0.21 -0.00 0.37 0.25 0.00 9 1 0.18 0.12 0.50 0.10 0.07 0.11 0.13 0.09 0.13 10 1 -0.18 -0.12 0.50 0.10 0.07 -0.11 0.13 0.09 -0.13 11 1 -0.02 -0.02 0.10 0.31 0.21 0.00 0.37 0.25 -0.00 12 6 0.03 0.04 0.00 0.01 0.01 -0.00 -0.01 0.00 0.05 13 6 0.00 -0.06 0.03 -0.00 0.04 0.12 0.00 -0.06 -0.10 14 6 -0.00 0.06 0.03 -0.00 0.04 -0.12 0.00 -0.06 0.10 15 6 -0.00 0.00 -0.05 0.00 -0.12 0.01 -0.00 0.12 -0.00 16 6 0.00 -0.07 0.05 -0.00 0.04 0.05 0.00 -0.03 -0.04 17 6 -0.00 0.07 0.05 -0.00 0.04 -0.05 0.00 -0.03 0.04 18 6 0.00 -0.00 -0.05 0.00 -0.12 -0.01 -0.00 0.12 0.00 19 1 -0.00 -0.01 -0.05 -0.01 0.43 -0.01 0.01 -0.38 -0.00 20 1 0.00 -0.12 -0.28 -0.00 0.14 0.12 0.00 -0.13 -0.10 21 1 -0.00 0.12 -0.28 -0.00 0.14 -0.12 0.00 -0.13 0.10 22 1 0.00 0.01 -0.05 -0.01 0.43 0.01 0.01 -0.38 0.00 23 1 -0.11 -0.15 0.01 -0.11 -0.21 -0.00 -0.09 0.03 0.05 24 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 25 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 26 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 27 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 30 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.02 -0.03 -0.01 32 1 -0.01 0.01 -0.02 -0.01 0.00 -0.01 0.02 -0.03 0.01 33 1 0.11 0.15 0.01 -0.11 -0.21 0.00 -0.09 0.03 -0.05 76 77 78 A' A' A" Frequencies -- 1619.9135 1625.2684 1640.4545 Red. masses -- 5.4647 6.1366 6.1126 Frc consts -- 8.4489 9.5505 9.6918 IR Inten -- 1.0026 0.1802 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 -0.01 0.01 0.04 0.02 0.05 0.00 2 6 0.06 0.04 -0.17 0.06 0.04 -0.21 -0.14 -0.09 0.05 3 6 0.06 0.04 0.17 0.06 0.04 0.21 0.14 0.09 0.05 4 6 -0.03 -0.02 -0.10 -0.02 -0.02 -0.12 -0.19 -0.13 -0.01 5 6 -0.04 -0.03 0.21 -0.05 -0.03 0.24 0.10 0.07 -0.05 6 6 -0.04 -0.03 -0.21 -0.05 -0.03 -0.24 -0.10 -0.07 -0.05 7 6 -0.03 -0.02 0.10 -0.02 -0.02 0.12 0.19 0.13 -0.01 8 1 0.07 0.05 0.11 0.06 0.04 0.13 -0.24 -0.16 -0.01 9 1 0.17 0.11 0.21 0.19 0.13 0.24 -0.02 -0.01 0.14 10 1 0.17 0.11 -0.21 0.19 0.13 -0.24 0.02 0.01 0.14 11 1 0.07 0.05 -0.11 0.06 0.04 -0.13 0.24 0.16 -0.01 12 6 -0.02 -0.04 0.00 -0.01 0.01 -0.04 -0.02 -0.05 0.00 13 6 -0.00 0.08 -0.18 -0.00 -0.06 0.19 -0.00 0.20 -0.06 14 6 -0.00 0.08 0.18 -0.00 -0.06 -0.19 0.00 -0.20 -0.06 15 6 0.00 -0.04 -0.11 0.00 0.03 0.11 -0.00 0.26 0.01 16 6 0.00 -0.05 0.23 -0.00 0.05 -0.22 0.00 -0.13 0.05 17 6 0.00 -0.05 -0.23 -0.00 0.05 0.22 -0.00 0.13 0.05 18 6 0.00 -0.04 0.11 0.00 0.03 -0.11 0.00 -0.26 0.01 19 1 -0.00 0.10 0.12 0.00 -0.07 -0.12 -0.00 0.34 0.02 20 1 -0.00 0.23 0.24 0.00 -0.21 -0.22 -0.00 0.02 -0.16 21 1 -0.00 0.23 -0.24 0.00 -0.21 0.22 0.00 -0.02 -0.16 22 1 -0.00 0.10 -0.12 0.00 -0.07 0.12 0.00 -0.34 0.02 23 1 0.11 0.21 0.00 0.12 -0.05 -0.04 0.07 0.14 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 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 30 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 31 1 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 32 1 -0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.01 33 1 0.11 0.21 -0.00 0.12 -0.05 0.04 -0.07 -0.14 0.00 79 80 81 A" A" A' Frequencies -- 1649.1607 1834.0966 1903.3124 Red. masses -- 6.3157 13.1315 12.9517 Frc consts -- 10.1203 26.0260 27.6438 IR Inten -- 0.3709 540.1722 171.8910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 2 6 0.17 0.12 -0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 -0.17 -0.12 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.22 0.15 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.11 -0.07 0.05 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.11 0.07 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.22 -0.15 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.28 0.19 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 9 1 0.02 0.01 -0.16 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.16 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.28 -0.19 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 12 6 0.03 -0.01 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.00 13 6 -0.00 0.18 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.01 14 6 0.00 -0.18 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.01 15 6 -0.00 0.23 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 6 0.00 -0.11 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 6 -0.00 0.11 0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 -0.23 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.30 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 20 1 0.00 0.02 -0.13 0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 -0.02 -0.13 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 0.01 -0.30 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 23 1 -0.08 0.03 0.01 -0.01 0.02 0.01 0.02 -0.02 -0.01 24 6 0.01 -0.01 0.00 -0.00 -0.03 -0.04 -0.00 0.04 0.02 25 6 -0.01 0.01 0.00 0.00 0.03 -0.04 -0.00 0.04 -0.02 26 6 0.00 0.00 -0.00 0.03 -0.31 0.49 0.03 -0.27 0.53 27 8 0.00 -0.00 0.00 -0.02 0.17 -0.35 -0.01 0.16 -0.33 28 8 0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 0.05 0.00 29 6 -0.00 -0.00 -0.00 -0.03 0.31 0.49 0.03 -0.27 -0.53 30 8 -0.00 0.00 0.00 0.02 -0.17 -0.35 -0.01 0.16 0.33 31 1 0.01 -0.01 -0.02 0.00 -0.04 0.05 0.03 -0.05 0.05 32 1 -0.01 0.01 -0.02 -0.00 0.04 0.05 0.03 -0.05 -0.05 33 1 0.08 -0.03 0.01 0.01 -0.02 0.01 0.02 -0.02 0.01 82 83 84 A" A' A" Frequencies -- 3072.7215 3083.0700 3104.2236 Red. masses -- 1.0854 1.0848 1.0873 Frc consts -- 6.0378 6.0755 6.1731 IR Inten -- 2.0387 7.9981 17.0540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.06 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 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 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 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.06 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 23 1 0.00 -0.00 -0.06 0.00 0.00 0.10 0.01 -0.00 0.70 24 6 0.05 0.03 -0.02 -0.04 -0.03 0.02 0.00 0.00 -0.00 25 6 -0.05 -0.03 -0.02 -0.04 -0.03 -0.02 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 27 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 28 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 30 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 0.55 0.35 0.27 0.54 0.35 0.27 0.04 0.03 0.02 32 1 -0.55 -0.35 0.27 0.54 0.35 -0.27 -0.04 -0.03 0.02 33 1 -0.00 0.00 -0.06 0.00 0.00 -0.10 -0.01 0.00 0.70 85 86 87 A' A" A' Frequencies -- 3105.7893 3157.7927 3161.8464 Red. masses -- 1.0882 1.0867 1.0891 Frc consts -- 6.1847 6.3848 6.4148 IR Inten -- 0.8225 4.6535 0.5894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 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 1 0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 0.02 9 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.02 12 6 -0.00 0.00 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 0.00 -0.00 -0.05 -0.00 0.00 0.06 16 6 0.00 -0.00 0.00 -0.00 0.03 0.02 0.00 -0.02 -0.01 17 6 0.00 -0.00 -0.00 0.00 -0.03 0.02 0.00 -0.02 0.01 18 6 0.00 0.00 0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.06 19 1 -0.00 -0.00 -0.02 0.00 -0.00 0.58 0.00 -0.00 0.67 20 1 -0.00 -0.00 0.00 -0.01 0.35 -0.20 -0.00 0.20 -0.12 21 1 -0.00 -0.00 -0.00 0.01 -0.35 -0.20 -0.00 0.20 0.12 22 1 -0.00 -0.00 0.02 -0.00 0.00 0.58 0.00 -0.00 -0.67 23 1 0.01 -0.00 0.70 0.00 0.00 0.01 0.00 0.00 0.02 24 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.08 -0.05 -0.04 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.08 -0.05 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 -0.00 -0.70 -0.00 -0.00 0.01 0.00 0.00 -0.02 88 89 90 A" A' A" Frequencies -- 3161.8628 3167.0559 3174.0985 Red. masses -- 1.0863 1.0891 1.0917 Frc consts -- 6.3988 6.4360 6.4802 IR Inten -- 1.5705 1.3250 15.0861 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 -0.04 0.00 0.00 0.06 0.00 0.00 -0.00 5 6 0.03 0.02 0.02 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 6 6 -0.03 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.00 -0.00 7 6 0.00 0.00 -0.04 0.00 0.00 -0.06 -0.00 -0.00 -0.00 8 1 0.00 -0.01 0.52 0.00 -0.01 0.65 0.00 -0.00 0.01 9 1 0.34 0.23 -0.24 0.19 0.13 -0.14 -0.01 -0.01 0.01 10 1 -0.34 -0.23 -0.24 0.19 0.13 0.14 0.01 0.01 0.01 11 1 -0.00 0.01 0.52 0.00 -0.01 -0.65 -0.00 0.00 0.01 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 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 17 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.02 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 19 1 -0.00 -0.00 0.01 0.00 0.00 -0.02 -0.00 0.00 -0.40 20 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.50 -0.29 21 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.50 -0.29 22 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.00 -0.40 23 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 -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 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 30 8 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 0.00 0.00 -0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 91 92 93 A" A' A' Frequencies -- 3176.9496 3187.3157 3188.8456 Red. masses -- 1.0924 1.0965 1.0967 Frc consts -- 6.4963 6.5632 6.5706 IR Inten -- 15.9261 20.4036 14.8445 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 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.02 5 6 -0.03 -0.02 -0.02 -0.00 -0.00 -0.00 -0.04 -0.03 -0.03 6 6 0.03 0.02 -0.02 -0.00 -0.00 0.00 -0.04 -0.03 0.03 7 6 -0.00 -0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 8 1 0.00 -0.00 0.48 -0.00 0.00 -0.02 -0.00 0.00 -0.27 9 1 -0.37 -0.25 0.25 0.03 0.02 -0.02 0.47 0.32 -0.33 10 1 0.37 0.25 0.25 0.03 0.02 0.02 0.47 0.32 0.33 11 1 -0.00 0.00 0.48 -0.00 0.00 0.02 -0.00 0.00 0.27 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 6 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 -0.00 0.00 16 6 0.00 -0.00 -0.00 0.00 -0.05 -0.03 -0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 19 1 -0.00 -0.00 0.02 -0.00 -0.00 -0.23 -0.00 0.00 0.02 20 1 0.00 -0.02 0.01 -0.01 0.58 -0.33 0.00 -0.04 0.02 21 1 -0.00 0.02 0.01 -0.01 0.58 0.33 0.00 -0.04 -0.02 22 1 0.00 0.00 0.02 -0.00 -0.00 0.23 -0.00 0.00 -0.02 23 1 -0.00 -0.00 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 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 27 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 8 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 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 0.00 0.00 0.01 -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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 8 and mass 15.99491 Atom 28 has atomic number 8 and mass 15.99491 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 8 and mass 15.99491 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 Molecular mass: 276.07864 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3778.212733 5949.301350 6641.033659 X -0.039077 0.999236 0.000000 Y 0.999236 0.039077 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02292 0.01456 0.01304 Rotational constants (GHZ): 0.47767 0.30335 0.27176 Zero-point vibrational energy 669602.0 (Joules/Mol) 160.03871 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.70 91.61 119.83 197.41 209.23 (Kelvin) 211.37 242.55 293.95 400.77 445.71 513.05 547.38 587.76 615.00 639.93 662.74 744.54 772.75 793.28 857.88 894.21 896.37 897.93 924.56 941.00 1024.90 1045.35 1092.00 1103.62 1104.21 1128.49 1132.55 1160.36 1201.68 1231.94 1255.25 1275.86 1313.13 1317.24 1350.24 1361.64 1375.01 1381.30 1413.81 1429.53 1432.94 1503.20 1506.72 1529.63 1557.49 1599.30 1638.46 1652.22 1694.49 1701.71 1703.87 1705.53 1726.04 1747.06 1748.78 1766.51 1774.47 1781.54 1851.97 1857.54 1899.60 1905.67 1915.60 1945.11 1958.54 1959.69 2149.82 2154.40 2160.15 2182.47 2330.69 2338.40 2360.25 2372.77 2638.86 2738.44 4420.96 4435.85 4466.29 4468.54 4543.36 4549.19 4549.22 4556.69 4566.82 4570.92 4585.84 4588.04 Zero-point correction= 0.255038 (Hartree/Particle) Thermal correction to Energy= 0.269346 Thermal correction to Enthalpy= 0.270291 Thermal correction to Gibbs Free Energy= 0.213711 Sum of electronic and zero-point Energies= -918.854100 Sum of electronic and thermal Energies= -918.839791 Sum of electronic and thermal Enthalpies= -918.838847 Sum of electronic and thermal Free Energies= -918.895426 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 169.017 60.132 119.081 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.745 Rotational 0.889 2.981 33.367 Vibrational 167.240 54.170 42.969 Vibration 1 0.596 1.976 4.640 Vibration 2 0.597 1.972 4.340 Vibration 3 0.600 1.961 3.812 Vibration 4 0.614 1.916 2.842 Vibration 5 0.617 1.908 2.731 Vibration 6 0.617 1.906 2.712 Vibration 7 0.625 1.881 2.451 Vibration 8 0.640 1.834 2.094 Vibration 9 0.679 1.713 1.543 Vibration 10 0.699 1.655 1.363 Vibration 11 0.732 1.562 1.137 Vibration 12 0.750 1.512 1.037 Vibration 13 0.773 1.452 0.932 Vibration 14 0.789 1.410 0.867 Vibration 15 0.804 1.372 0.812 Vibration 16 0.818 1.337 0.764 Vibration 17 0.872 1.211 0.616 Vibration 18 0.892 1.168 0.572 Vibration 19 0.907 1.137 0.541 Vibration 20 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.500855D-98 -98.300288 -226.344777 Total V=0 0.102072D+20 19.008906 43.769625 Vib (Bot) 0.635140-113 -113.197130 -260.646025 Vib (Bot) 1 0.377767D+01 0.577224 1.329108 Vib (Bot) 2 0.324189D+01 0.510799 1.176158 Vib (Bot) 3 0.247138D+01 0.392940 0.904778 Vib (Bot) 4 0.148309D+01 0.171167 0.394126 Vib (Bot) 5 0.139618D+01 0.144943 0.333743 Vib (Bot) 6 0.138148D+01 0.140343 0.323153 Vib (Bot) 7 0.119599D+01 0.077728 0.178975 Vib (Bot) 8 0.974344D+00 -0.011288 -0.025991 Vib (Bot) 9 0.690760D+00 -0.160673 -0.369962 Vib (Bot) 10 0.610484D+00 -0.214326 -0.493503 Vib (Bot) 11 0.515177D+00 -0.288043 -0.663244 Vib (Bot) 12 0.475094D+00 -0.323220 -0.744242 Vib (Bot) 13 0.433571D+00 -0.362940 -0.835699 Vib (Bot) 14 0.408435D+00 -0.388877 -0.895422 Vib (Bot) 15 0.387193D+00 -0.412073 -0.948832 Vib (Bot) 16 0.369063D+00 -0.432900 -0.996789 Vib (Bot) 17 0.312642D+00 -0.504953 -1.162697 Vib (Bot) 18 0.295801D+00 -0.529000 -1.218069 Vib (Bot) 19 0.284258D+00 -0.546287 -1.257872 Vib (Bot) 20 0.251393D+00 -0.599648 -1.380740 Vib (V=0) 0.129439D+05 4.112064 9.468377 Vib (V=0) 1 0.431062D+01 0.634539 1.461081 Vib (V=0) 2 0.378023D+01 0.577518 1.329784 Vib (V=0) 3 0.302146D+01 0.480216 1.105739 Vib (V=0) 4 0.206510D+01 0.314942 0.725180 Vib (V=0) 5 0.198301D+01 0.297326 0.684618 Vib (V=0) 6 0.196918D+01 0.294284 0.677615 Vib (V=0) 7 0.179630D+01 0.254379 0.585729 Vib (V=0) 8 0.159515D+01 0.202801 0.466966 Vib (V=0) 9 0.135273D+01 0.131211 0.302125 Vib (V=0) 10 0.128911D+01 0.110289 0.253950 Vib (V=0) 11 0.121792D+01 0.085618 0.197144 Vib (V=0) 12 0.118972D+01 0.075445 0.173719 Vib (V=0) 13 0.116180D+01 0.065133 0.149974 Vib (V=0) 14 0.114562D+01 0.059039 0.135942 Vib (V=0) 15 0.113239D+01 0.053996 0.124331 Vib (V=0) 16 0.112146D+01 0.049782 0.114628 Vib (V=0) 17 0.108970D+01 0.037307 0.085902 Vib (V=0) 18 0.108095D+01 0.033804 0.077837 Vib (V=0) 19 0.107515D+01 0.031471 0.072464 Vib (V=0) 20 0.105964D+01 0.025159 0.057930 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.180303D+09 8.256003 19.010150 Rotational 0.437361D+07 6.640840 15.291098 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064686 -0.000039642 0.000045356 2 6 0.000122740 -0.000000334 -0.000029389 3 6 -0.000057403 -0.000000334 -0.000112400 4 6 0.000042085 0.000010655 0.000080744 5 6 0.000043063 -0.000006147 0.000055373 6 6 -0.000070072 -0.000006147 0.000003239 7 6 -0.000088723 0.000010655 0.000020467 8 1 0.000013743 -0.000006118 0.000004126 9 1 0.000002812 0.000004081 -0.000002779 10 1 0.000000285 0.000004081 -0.000003943 11 1 -0.000012066 -0.000006118 -0.000007767 12 6 0.000007548 -0.000039642 0.000078642 13 6 -0.000145201 0.000061369 -0.000032248 14 6 0.000118852 0.000061369 0.000089429 15 6 -0.000041299 -0.000067589 -0.000076637 16 6 -0.000077557 -0.000012932 -0.000045455 17 6 0.000084943 -0.000012932 0.000029426 18 6 0.000085091 -0.000067589 -0.000018396 19 1 -0.000012180 0.000002456 -0.000001282 20 1 -0.000003856 0.000003089 0.000000812 21 1 0.000001888 0.000003089 0.000003459 22 1 0.000008888 0.000002456 0.000008426 23 1 -0.000019287 0.000005831 -0.000013472 24 6 0.000030504 0.000025690 -0.000079696 25 6 0.000040766 0.000025690 -0.000074968 26 6 0.000200367 0.000192276 0.000194600 27 8 -0.000073464 0.000001403 -0.000019312 28 8 0.000069849 -0.000326388 -0.000151579 29 6 -0.000278111 0.000192276 -0.000025886 30 8 0.000062410 0.000001403 0.000043300 31 1 -0.000004801 -0.000010894 0.000017125 32 1 -0.000009899 -0.000010894 0.000014776 33 1 0.000022772 0.000005831 0.000005909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326388 RMS 0.000075312 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232029 RMS 0.000031996 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 --- 0.00380 0.00614 0.00899 0.00930 0.01436 Eigenvalues --- 0.01535 0.01693 0.01708 0.01726 0.01817 Eigenvalues --- 0.01866 0.02045 0.02137 0.02311 0.02343 Eigenvalues --- 0.02413 0.02458 0.02468 0.02851 0.02867 Eigenvalues --- 0.02884 0.02907 0.03137 0.03576 0.03969 Eigenvalues --- 0.04064 0.04288 0.04354 0.04650 0.04829 Eigenvalues --- 0.04985 0.05348 0.07628 0.08538 0.08885 Eigenvalues --- 0.08966 0.10964 0.10979 0.11313 0.11409 Eigenvalues --- 0.11525 0.12364 0.12369 0.12402 0.12410 Eigenvalues --- 0.13888 0.16060 0.16979 0.17291 0.17715 Eigenvalues --- 0.18896 0.19223 0.19284 0.19377 0.19552 Eigenvalues --- 0.19675 0.20826 0.22510 0.22617 0.23201 Eigenvalues --- 0.23372 0.23858 0.24350 0.25451 0.26793 Eigenvalues --- 0.29220 0.29535 0.30335 0.32596 0.33478 Eigenvalues --- 0.33714 0.33975 0.34122 0.34195 0.35130 Eigenvalues --- 0.35248 0.35420 0.35443 0.35544 0.35755 Eigenvalues --- 0.35788 0.35793 0.38444 0.40652 0.40789 Eigenvalues --- 0.44224 0.45133 0.46081 0.46111 0.49780 Eigenvalues --- 0.50188 0.91057 0.92504 Angle between quadratic step and forces= 44.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034107 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.67D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86630 0.00000 0.00000 -0.00008 -0.00008 2.86622 R2 2.86841 0.00003 0.00000 0.00009 0.00009 2.86849 R3 2.96414 0.00006 0.00000 0.00039 0.00039 2.96454 R4 2.05747 -0.00002 0.00000 -0.00008 -0.00008 2.05740 R5 2.64692 -0.00005 0.00000 -0.00022 -0.00022 2.64670 R6 2.62102 0.00010 0.00000 0.00027 0.00027 2.62130 R7 2.62102 0.00010 0.00000 0.00027 0.00027 2.62130 R8 2.86630 0.00000 0.00000 -0.00008 -0.00008 2.86622 R9 2.63530 0.00003 0.00000 -0.00002 -0.00002 2.63528 R10 2.04865 -0.00001 0.00000 -0.00005 -0.00005 2.04861 R11 2.62801 0.00007 0.00000 0.00023 0.00023 2.62824 R12 2.04713 -0.00000 0.00000 -0.00001 -0.00001 2.04712 R13 2.63530 0.00003 0.00000 -0.00002 -0.00002 2.63528 R14 2.04713 -0.00000 0.00000 -0.00001 -0.00001 2.04712 R15 2.04865 -0.00001 0.00000 -0.00005 -0.00005 2.04861 R16 2.86841 0.00003 0.00000 0.00009 0.00009 2.86849 R17 2.05747 -0.00002 0.00000 -0.00008 -0.00008 2.05740 R18 2.96414 0.00006 0.00000 0.00039 0.00039 2.96454 R19 2.64812 -0.00007 0.00000 -0.00033 -0.00033 2.64780 R20 2.61946 0.00011 0.00000 0.00033 0.00033 2.61978 R21 2.61946 0.00011 0.00000 0.00033 0.00033 2.61978 R22 2.63773 0.00001 0.00000 -0.00008 -0.00008 2.63765 R23 2.04944 -0.00001 0.00000 -0.00004 -0.00004 2.04940 R24 2.62677 0.00009 0.00000 0.00029 0.00029 2.62706 R25 2.04728 -0.00000 0.00000 -0.00002 -0.00002 2.04727 R26 2.63773 0.00001 0.00000 -0.00008 -0.00008 2.63765 R27 2.04728 -0.00000 0.00000 -0.00002 -0.00002 2.04727 R28 2.04944 -0.00001 0.00000 -0.00004 -0.00004 2.04940 R29 2.90858 -0.00005 0.00000 0.00001 0.00001 2.90858 R30 2.86727 0.00003 0.00000 0.00022 0.00022 2.86749 R31 2.06157 -0.00002 0.00000 -0.00008 -0.00008 2.06149 R32 2.86727 0.00003 0.00000 0.00022 0.00022 2.86749 R33 2.06157 -0.00002 0.00000 -0.00008 -0.00008 2.06149 R34 2.24847 0.00007 0.00000 0.00014 0.00014 2.24861 R35 2.62626 -0.00023 0.00000 -0.00093 -0.00093 2.62533 R36 2.62626 -0.00023 0.00000 -0.00093 -0.00093 2.62533 R37 2.24847 0.00007 0.00000 0.00014 0.00014 2.24861 A1 1.87887 0.00000 0.00000 0.00015 0.00015 1.87902 A2 1.86969 0.00001 0.00000 0.00005 0.00005 1.86974 A3 1.96747 -0.00000 0.00000 0.00008 0.00008 1.96754 A4 1.83599 -0.00002 0.00000 -0.00021 -0.00021 1.83578 A5 1.97307 0.00001 0.00000 0.00005 0.00005 1.97312 A6 1.93112 -0.00001 0.00000 -0.00012 -0.00012 1.93100 A7 1.97768 0.00000 0.00000 0.00003 0.00003 1.97771 A8 2.20572 -0.00001 0.00000 -0.00005 -0.00005 2.20566 A9 2.09972 0.00000 0.00000 0.00002 0.00002 2.09974 A10 2.09972 0.00000 0.00000 0.00002 0.00002 2.09974 A11 1.97768 0.00000 0.00000 0.00003 0.00003 1.97771 A12 2.20572 -0.00001 0.00000 -0.00005 -0.00005 2.20566 A13 2.08271 0.00000 0.00000 -0.00000 -0.00000 2.08271 A14 2.10036 -0.00000 0.00000 -0.00005 -0.00005 2.10032 A15 2.10010 -0.00000 0.00000 0.00005 0.00005 2.10015 A16 2.10071 -0.00001 0.00000 -0.00002 -0.00002 2.10070 A17 2.08976 0.00000 0.00000 0.00002 0.00002 2.08978 A18 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A19 2.10071 -0.00001 0.00000 -0.00002 -0.00002 2.10070 A20 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A21 2.08976 0.00000 0.00000 0.00002 0.00002 2.08978 A22 2.08271 0.00000 0.00000 -0.00000 -0.00000 2.08271 A23 2.10036 -0.00000 0.00000 -0.00005 -0.00005 2.10032 A24 2.10010 -0.00000 0.00000 0.00005 0.00005 2.10015 A25 1.87887 0.00000 0.00000 0.00015 0.00015 1.87902 A26 1.96747 -0.00000 0.00000 0.00008 0.00008 1.96754 A27 1.86969 0.00001 0.00000 0.00005 0.00005 1.86974 A28 1.97307 0.00001 0.00000 0.00005 0.00005 1.97312 A29 1.83599 -0.00002 0.00000 -0.00021 -0.00021 1.83578 A30 1.93112 -0.00001 0.00000 -0.00012 -0.00012 1.93100 A31 1.97713 0.00000 0.00000 0.00003 0.00003 1.97716 A32 2.20680 -0.00001 0.00000 -0.00006 -0.00006 2.20674 A33 2.09922 0.00001 0.00000 0.00003 0.00003 2.09925 A34 1.97713 0.00000 0.00000 0.00003 0.00003 1.97716 A35 2.20680 -0.00001 0.00000 -0.00006 -0.00006 2.20674 A36 2.09922 0.00001 0.00000 0.00003 0.00003 2.09925 A37 2.08409 0.00000 0.00000 -0.00002 -0.00002 2.08407 A38 2.10088 -0.00001 0.00000 -0.00006 -0.00006 2.10082 A39 2.09820 0.00000 0.00000 0.00008 0.00008 2.09828 A40 2.09986 -0.00001 0.00000 -0.00001 -0.00001 2.09985 A41 2.09025 0.00000 0.00000 0.00005 0.00005 2.09030 A42 2.09307 0.00000 0.00000 -0.00004 -0.00004 2.09304 A43 2.09986 -0.00001 0.00000 -0.00001 -0.00001 2.09985 A44 2.09307 0.00000 0.00000 -0.00004 -0.00004 2.09304 A45 2.09025 0.00000 0.00000 0.00005 0.00005 2.09030 A46 2.08409 0.00000 0.00000 -0.00002 -0.00002 2.08407 A47 2.10088 -0.00001 0.00000 -0.00006 -0.00006 2.10082 A48 2.09820 0.00000 0.00000 0.00008 0.00008 2.09828 A49 1.91617 -0.00000 0.00000 -0.00007 -0.00007 1.91610 A50 1.97086 0.00002 0.00000 -0.00012 -0.00012 1.97074 A51 1.90313 -0.00001 0.00000 -0.00008 -0.00008 1.90305 A52 1.82301 -0.00003 0.00000 -0.00018 -0.00018 1.82283 A53 1.96901 0.00001 0.00000 0.00021 0.00021 1.96922 A54 1.88173 0.00001 0.00000 0.00025 0.00025 1.88197 A55 1.91617 -0.00000 0.00000 -0.00007 -0.00007 1.91610 A56 1.97086 0.00002 0.00000 -0.00012 -0.00012 1.97074 A57 1.90313 -0.00001 0.00000 -0.00008 -0.00008 1.90305 A58 1.82301 -0.00003 0.00000 -0.00018 -0.00018 1.82283 A59 1.96901 0.00001 0.00000 0.00021 0.00021 1.96922 A60 1.88173 0.00001 0.00000 0.00025 0.00025 1.88197 A61 2.24684 -0.00002 0.00000 -0.00016 -0.00016 2.24667 A62 1.91701 -0.00002 0.00000 -0.00004 -0.00004 1.91697 A63 2.11932 0.00004 0.00000 0.00021 0.00021 2.11953 A64 1.94466 0.00011 0.00000 0.00044 0.00044 1.94511 A65 1.91701 -0.00002 0.00000 -0.00004 -0.00004 1.91697 A66 2.24684 -0.00002 0.00000 -0.00016 -0.00016 2.24667 A67 2.11932 0.00004 0.00000 0.00021 0.00021 2.11953 D1 0.94126 -0.00001 0.00000 -0.00018 -0.00018 0.94108 D2 -2.21291 -0.00001 0.00000 -0.00021 -0.00021 -2.21312 D3 -1.02567 0.00001 0.00000 -0.00003 -0.00003 -1.02570 D4 2.10335 0.00000 0.00000 -0.00006 -0.00006 2.10329 D5 3.12923 0.00001 0.00000 0.00005 0.00005 3.12927 D6 -0.02494 0.00000 0.00000 0.00001 0.00001 -0.02493 D7 -0.94094 0.00001 0.00000 0.00018 0.00018 -0.94076 D8 2.20932 0.00000 0.00000 0.00046 0.00046 2.20978 D9 1.04861 0.00002 0.00000 0.00021 0.00021 1.04882 D10 -2.08432 0.00001 0.00000 0.00048 0.00048 -2.08383 D11 -3.12556 0.00000 0.00000 -0.00006 -0.00006 -3.12562 D12 0.02469 -0.00000 0.00000 0.00022 0.00022 0.02491 D13 0.98729 -0.00001 0.00000 -0.00003 -0.00003 0.98726 D14 -1.03921 0.00002 0.00000 0.00031 0.00031 -1.03890 D15 -3.13055 0.00000 0.00000 0.00013 0.00013 -3.13042 D16 -1.00867 -0.00001 0.00000 -0.00013 -0.00013 -1.00880 D17 -3.03517 0.00002 0.00000 0.00021 0.00021 -3.03496 D18 1.15668 -0.00000 0.00000 0.00004 0.00004 1.15672 D19 3.13819 -0.00001 0.00000 0.00002 0.00002 3.13820 D20 1.11169 0.00002 0.00000 0.00036 0.00036 1.11204 D21 -0.97965 0.00000 0.00000 0.00018 0.00018 -0.97947 D22 3.12987 -0.00000 0.00000 -0.00003 -0.00003 3.12984 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -3.12987 0.00000 0.00000 0.00003 0.00003 -3.12984 D26 -3.13724 0.00000 0.00000 0.00005 0.00005 -3.13719 D27 0.00120 0.00000 0.00000 0.00016 0.00016 0.00136 D28 -0.00903 -0.00000 0.00000 0.00002 0.00002 -0.00901 D29 3.12942 0.00000 0.00000 0.00012 0.00012 3.12954 D30 0.00903 0.00000 0.00000 -0.00002 -0.00002 0.00901 D31 -3.12942 -0.00000 0.00000 -0.00012 -0.00012 -3.12954 D32 3.13724 -0.00000 0.00000 -0.00005 -0.00005 3.13719 D33 -0.00120 -0.00000 0.00000 -0.00016 -0.00016 -0.00136 D34 -0.94126 0.00001 0.00000 0.00018 0.00018 -0.94108 D35 -3.12923 -0.00001 0.00000 -0.00005 -0.00005 -3.12927 D36 1.02567 -0.00001 0.00000 0.00003 0.00003 1.02570 D37 2.21291 0.00001 0.00000 0.00021 0.00021 2.21312 D38 0.02494 -0.00000 0.00000 -0.00001 -0.00001 0.02493 D39 -2.10335 -0.00000 0.00000 0.00006 0.00006 -2.10329 D40 -0.00903 -0.00000 0.00000 0.00002 0.00002 -0.00902 D41 3.13727 0.00000 0.00000 0.00011 0.00011 3.13738 D42 3.12941 0.00000 0.00000 0.00012 0.00012 3.12954 D43 -0.00747 0.00000 0.00000 0.00021 0.00021 -0.00725 D44 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D45 -3.13687 0.00000 0.00000 0.00009 0.00009 -3.13678 D46 3.13687 -0.00000 0.00000 -0.00009 -0.00009 3.13678 D47 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D48 0.00903 0.00000 0.00000 -0.00002 -0.00002 0.00902 D49 -3.12941 -0.00000 0.00000 -0.00012 -0.00012 -3.12954 D50 -3.13727 -0.00000 0.00000 -0.00011 -0.00011 -3.13738 D51 0.00747 -0.00000 0.00000 -0.00021 -0.00021 0.00725 D52 0.94094 -0.00001 0.00000 -0.00018 -0.00018 0.94076 D53 -2.20932 -0.00000 0.00000 -0.00046 -0.00046 -2.20978 D54 3.12556 -0.00000 0.00000 0.00006 0.00006 3.12562 D55 -0.02469 0.00000 0.00000 -0.00022 -0.00022 -0.02491 D56 -1.04861 -0.00002 0.00000 -0.00021 -0.00021 -1.04882 D57 2.08432 -0.00001 0.00000 -0.00048 -0.00048 2.08383 D58 -0.98729 0.00001 0.00000 0.00003 0.00003 -0.98726 D59 1.03921 -0.00002 0.00000 -0.00031 -0.00031 1.03890 D60 3.13055 -0.00000 0.00000 -0.00013 -0.00013 3.13042 D61 1.00867 0.00001 0.00000 0.00013 0.00013 1.00880 D62 3.03517 -0.00002 0.00000 -0.00021 -0.00021 3.03496 D63 -1.15668 0.00000 0.00000 -0.00004 -0.00004 -1.15672 D64 -3.13819 0.00001 0.00000 -0.00002 -0.00002 -3.13820 D65 -1.11169 -0.00002 0.00000 -0.00036 -0.00036 -1.11204 D66 0.97965 -0.00000 0.00000 -0.00018 -0.00018 0.97947 D67 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D68 3.13352 0.00000 0.00000 -0.00026 -0.00026 3.13326 D69 -3.13352 -0.00000 0.00000 0.00026 0.00026 -3.13326 D70 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -3.13794 -0.00000 0.00000 0.00027 0.00027 -3.13767 D72 0.00956 -0.00000 0.00000 0.00031 0.00031 0.00986 D73 -0.00556 0.00000 0.00000 -0.00003 -0.00003 -0.00559 D74 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14124 D75 3.13794 0.00000 0.00000 -0.00027 -0.00027 3.13767 D76 -0.00956 0.00000 0.00000 -0.00031 -0.00031 -0.00986 D77 0.00556 -0.00000 0.00000 0.00003 0.00003 0.00559 D78 3.14125 -0.00000 0.00000 -0.00001 -0.00001 3.14124 D79 -0.00556 0.00000 0.00000 -0.00003 -0.00003 -0.00559 D80 3.13401 -0.00000 0.00000 -0.00003 -0.00003 3.13398 D81 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D82 -0.00170 0.00000 0.00000 0.00001 0.00001 -0.00168 D83 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D84 3.13956 -0.00000 0.00000 0.00000 0.00000 3.13956 D85 -3.13956 0.00000 0.00000 -0.00000 -0.00000 -3.13956 D86 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D87 0.00556 -0.00000 0.00000 0.00003 0.00003 0.00559 D88 3.14126 -0.00000 0.00000 -0.00001 -0.00001 3.14125 D89 -3.13401 0.00000 0.00000 0.00003 0.00003 -3.13398 D90 0.00170 -0.00000 0.00000 -0.00001 -0.00001 0.00168 D91 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D92 2.11784 0.00000 0.00000 -0.00028 -0.00028 2.11755 D93 -2.12647 0.00000 0.00000 0.00001 0.00001 -2.12646 D94 -2.11784 -0.00000 0.00000 0.00028 0.00028 -2.11755 D95 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D96 2.03888 -0.00000 0.00000 0.00029 0.00029 2.03917 D97 2.12647 -0.00000 0.00000 -0.00001 -0.00001 2.12646 D98 -2.03888 0.00000 0.00000 -0.00029 -0.00029 -2.03917 D99 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 -2.08788 0.00001 0.00000 0.00024 0.00024 -2.08763 D101 1.06049 0.00001 0.00000 -0.00000 -0.00000 1.06049 D102 -0.00665 -0.00000 0.00000 -0.00002 -0.00001 -0.00666 D103 -3.14146 -0.00001 0.00000 -0.00026 -0.00026 3.14146 D104 2.09170 0.00000 0.00000 0.00026 0.00026 2.09196 D105 -1.04311 -0.00001 0.00000 0.00001 0.00001 -1.04310 D106 -1.06049 -0.00001 0.00000 0.00000 0.00000 -1.06049 D107 2.08788 -0.00001 0.00000 -0.00024 -0.00024 2.08763 D108 3.14146 0.00001 0.00000 0.00026 0.00026 -3.14146 D109 0.00665 0.00000 0.00000 0.00002 0.00001 0.00666 D110 1.04311 0.00001 0.00000 -0.00001 -0.00001 1.04310 D111 -2.09170 -0.00000 0.00000 -0.00026 -0.00026 -2.09196 D112 -0.01142 -0.00000 0.00000 -0.00003 -0.00003 -0.01145 D113 3.13636 -0.00001 0.00000 -0.00025 -0.00025 3.13611 D114 0.01142 0.00000 0.00000 0.00003 0.00003 0.01145 D115 -3.13636 0.00001 0.00000 0.00025 0.00025 -3.13611 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-4.562346D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 -DE/DX = 0.0 ! ! R2 R(1,14) 1.5179 -DE/DX = 0.0 ! ! R3 R(1,25) 1.5686 -DE/DX = 0.0001 ! ! R4 R(1,33) 1.0888 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4007 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.387 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.387 -DE/DX = 0.0001 ! ! R8 R(3,12) 1.5168 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3945 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0841 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3907 -DE/DX = 0.0001 ! ! R12 R(5,10) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3945 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0841 -DE/DX = 0.0 ! ! R16 R(12,13) 1.5179 -DE/DX = 0.0 ! ! R17 R(12,23) 1.0888 -DE/DX = 0.0 ! ! R18 R(12,24) 1.5686 -DE/DX = 0.0001 ! ! R19 R(13,14) 1.4013 -DE/DX = -0.0001 ! ! R20 R(13,18) 1.3862 -DE/DX = 0.0001 ! ! R21 R(14,15) 1.3862 -DE/DX = 0.0001 ! ! R22 R(15,16) 1.3958 -DE/DX = 0.0 ! ! R23 R(15,22) 1.0845 -DE/DX = 0.0 ! ! R24 R(16,17) 1.39 -DE/DX = 0.0001 ! ! R25 R(16,21) 1.0834 -DE/DX = 0.0 ! ! R26 R(17,18) 1.3958 -DE/DX = 0.0 ! ! R27 R(17,20) 1.0834 -DE/DX = 0.0 ! ! R28 R(18,19) 1.0845 -DE/DX = 0.0 ! ! R29 R(24,25) 1.5392 -DE/DX = 0.0 ! ! R30 R(24,29) 1.5173 -DE/DX = 0.0 ! ! R31 R(24,32) 1.0909 -DE/DX = 0.0 ! ! R32 R(25,26) 1.5173 -DE/DX = 0.0 ! ! R33 R(25,31) 1.0909 -DE/DX = 0.0 ! ! R34 R(26,27) 1.1898 -DE/DX = 0.0001 ! ! R35 R(26,28) 1.3898 -DE/DX = -0.0002 ! ! R36 R(28,29) 1.3898 -DE/DX = -0.0002 ! ! R37 R(29,30) 1.1898 -DE/DX = 0.0001 ! ! A1 A(2,1,14) 107.6513 -DE/DX = 0.0 ! ! A2 A(2,1,25) 107.1251 -DE/DX = 0.0 ! ! A3 A(2,1,33) 112.7275 -DE/DX = 0.0 ! ! A4 A(14,1,25) 105.1948 -DE/DX = 0.0 ! ! A5 A(14,1,33) 113.0487 -DE/DX = 0.0 ! ! A6 A(25,1,33) 110.6451 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3126 -DE/DX = 0.0 ! ! A8 A(1,2,7) 126.3783 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.3053 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.3053 -DE/DX = 0.0 ! ! A11 A(2,3,12) 113.3126 -DE/DX = 0.0 ! ! A12 A(4,3,12) 126.3783 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.3306 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.342 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.3271 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.3621 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.7345 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.9028 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3621 -DE/DX = 0.0 ! ! A20 A(5,6,9) 119.9028 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7345 -DE/DX = 0.0 ! ! A22 A(2,7,6) 119.3306 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.342 -DE/DX = 0.0 ! ! A24 A(6,7,8) 120.3271 -DE/DX = 0.0 ! ! A25 A(3,12,13) 107.6513 -DE/DX = 0.0 ! ! A26 A(3,12,23) 112.7275 -DE/DX = 0.0 ! ! A27 A(3,12,24) 107.1251 -DE/DX = 0.0 ! ! A28 A(13,12,23) 113.0487 -DE/DX = 0.0 ! ! A29 A(13,12,24) 105.1948 -DE/DX = 0.0 ! ! A30 A(23,12,24) 110.6451 -DE/DX = 0.0 ! ! A31 A(12,13,14) 113.2814 -DE/DX = 0.0 ! ! A32 A(12,13,18) 126.4403 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.2764 -DE/DX = 0.0 ! ! A34 A(1,14,13) 113.2814 -DE/DX = 0.0 ! ! A35 A(1,14,15) 126.4403 -DE/DX = 0.0 ! ! A36 A(13,14,15) 120.2764 -DE/DX = 0.0 ! ! A37 A(14,15,16) 119.4096 -DE/DX = 0.0 ! ! A38 A(14,15,22) 120.3718 -DE/DX = 0.0 ! ! A39 A(16,15,22) 120.2177 -DE/DX = 0.0 ! ! A40 A(15,16,17) 120.3132 -DE/DX = 0.0 ! ! A41 A(15,16,21) 119.7624 -DE/DX = 0.0 ! ! A42 A(17,16,21) 119.9243 -DE/DX = 0.0 ! ! A43 A(16,17,18) 120.3132 -DE/DX = 0.0 ! ! A44 A(16,17,20) 119.9243 -DE/DX = 0.0 ! ! A45 A(18,17,20) 119.7624 -DE/DX = 0.0 ! ! A46 A(13,18,17) 119.4096 -DE/DX = 0.0 ! ! A47 A(13,18,19) 120.3718 -DE/DX = 0.0 ! ! A48 A(17,18,19) 120.2177 -DE/DX = 0.0 ! ! A49 A(12,24,25) 109.7884 -DE/DX = 0.0 ! ! A50 A(12,24,29) 112.9219 -DE/DX = 0.0 ! ! A51 A(12,24,32) 109.0415 -DE/DX = 0.0 ! ! A52 A(25,24,29) 104.4509 -DE/DX = 0.0 ! ! A53 A(25,24,32) 112.8157 -DE/DX = 0.0 ! ! A54 A(29,24,32) 107.8151 -DE/DX = 0.0 ! ! A55 A(1,25,24) 109.7884 -DE/DX = 0.0 ! ! A56 A(1,25,26) 112.9219 -DE/DX = 0.0 ! ! A57 A(1,25,31) 109.0415 -DE/DX = 0.0 ! ! A58 A(24,25,26) 104.4509 -DE/DX = 0.0 ! ! A59 A(24,25,31) 112.8157 -DE/DX = 0.0 ! ! A60 A(26,25,31) 107.8151 -DE/DX = 0.0 ! ! A61 A(25,26,27) 128.7342 -DE/DX = 0.0 ! ! A62 A(25,26,28) 109.8365 -DE/DX = 0.0 ! ! A63 A(27,26,28) 121.4282 -DE/DX = 0.0 ! ! A64 A(26,28,29) 111.421 -DE/DX = 0.0001 ! ! A65 A(24,29,28) 109.8365 -DE/DX = 0.0 ! ! A66 A(24,29,30) 128.7342 -DE/DX = 0.0 ! ! A67 A(28,29,30) 121.4282 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 53.9301 -DE/DX = 0.0 ! ! D2 D(14,1,2,7) -126.7903 -DE/DX = 0.0 ! ! D3 D(25,1,2,3) -58.7667 -DE/DX = 0.0 ! ! D4 D(25,1,2,7) 120.5128 -DE/DX = 0.0 ! ! D5 D(33,1,2,3) 179.2915 -DE/DX = 0.0 ! ! D6 D(33,1,2,7) -1.4289 -DE/DX = 0.0 ! ! D7 D(2,1,14,13) -53.9117 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 126.5845 -DE/DX = 0.0 ! ! D9 D(25,1,14,13) 60.0812 -DE/DX = 0.0 ! ! D10 D(25,1,14,15) -119.4225 -DE/DX = 0.0 ! ! D11 D(33,1,14,13) -179.0814 -DE/DX = 0.0 ! ! D12 D(33,1,14,15) 1.4149 -DE/DX = 0.0 ! ! D13 D(2,1,25,24) 56.5675 -DE/DX = 0.0 ! ! D14 D(2,1,25,26) -59.5423 -DE/DX = 0.0 ! ! D15 D(2,1,25,31) -179.3672 -DE/DX = 0.0 ! ! D16 D(14,1,25,24) -57.7925 -DE/DX = 0.0 ! ! D17 D(14,1,25,26) -173.9023 -DE/DX = 0.0 ! ! D18 D(14,1,25,31) 66.2728 -DE/DX = 0.0 ! ! D19 D(33,1,25,24) 179.8048 -DE/DX = 0.0 ! ! D20 D(33,1,25,26) 63.6949 -DE/DX = 0.0 ! ! D21 D(33,1,25,31) -56.13 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 179.3282 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 0.0 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) -179.3282 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) -179.7509 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 0.0688 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -0.5172 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) 179.3025 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 0.5172 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -179.3025 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 179.7509 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.0688 -DE/DX = 0.0 ! ! D34 D(2,3,12,13) -53.9301 -DE/DX = 0.0 ! ! D35 D(2,3,12,23) -179.2915 -DE/DX = 0.0 ! ! D36 D(2,3,12,24) 58.7667 -DE/DX = 0.0 ! ! D37 D(4,3,12,13) 126.7903 -DE/DX = 0.0 ! ! D38 D(4,3,12,23) 1.4289 -DE/DX = 0.0 ! ! D39 D(4,3,12,24) -120.5128 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) -0.5175 -DE/DX = 0.0 ! ! D41 D(3,4,5,10) 179.7525 -DE/DX = 0.0 ! ! D42 D(11,4,5,6) 179.3022 -DE/DX = 0.0 ! ! D43 D(11,4,5,10) -0.4278 -DE/DX = 0.0 ! ! D44 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D45 D(4,5,6,9) -179.7295 -DE/DX = 0.0 ! ! D46 D(10,5,6,7) 179.7295 -DE/DX = 0.0 ! ! D47 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D48 D(5,6,7,2) 0.5175 -DE/DX = 0.0 ! ! D49 D(5,6,7,8) -179.3022 -DE/DX = 0.0 ! ! D50 D(9,6,7,2) -179.7525 -DE/DX = 0.0 ! ! D51 D(9,6,7,8) 0.4278 -DE/DX = 0.0 ! ! D52 D(3,12,13,14) 53.9117 -DE/DX = 0.0 ! ! D53 D(3,12,13,18) -126.5845 -DE/DX = 0.0 ! ! D54 D(23,12,13,14) 179.0814 -DE/DX = 0.0 ! ! D55 D(23,12,13,18) -1.4149 -DE/DX = 0.0 ! ! D56 D(24,12,13,14) -60.0812 -DE/DX = 0.0 ! ! D57 D(24,12,13,18) 119.4225 -DE/DX = 0.0 ! ! D58 D(3,12,24,25) -56.5675 -DE/DX = 0.0 ! ! D59 D(3,12,24,29) 59.5423 -DE/DX = 0.0 ! ! D60 D(3,12,24,32) 179.3672 -DE/DX = 0.0 ! ! D61 D(13,12,24,25) 57.7925 -DE/DX = 0.0 ! ! D62 D(13,12,24,29) 173.9023 -DE/DX = 0.0 ! ! D63 D(13,12,24,32) -66.2728 -DE/DX = 0.0 ! ! D64 D(23,12,24,25) -179.8048 -DE/DX = 0.0 ! ! D65 D(23,12,24,29) -63.6949 -DE/DX = 0.0 ! ! D66 D(23,12,24,32) 56.13 -DE/DX = 0.0 ! ! D67 D(12,13,14,1) 0.0 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 179.5377 -DE/DX = 0.0 ! ! D69 D(18,13,14,1) -179.5377 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) 0.0 -DE/DX = 0.0 ! ! D71 D(12,13,18,17) -179.7905 -DE/DX = 0.0 ! ! D72 D(12,13,18,19) 0.5476 -DE/DX = 0.0 ! ! D73 D(14,13,18,17) -0.3183 -DE/DX = 0.0 ! ! D74 D(14,13,18,19) -179.9803 -DE/DX = 0.0 ! ! D75 D(1,14,15,16) 179.7905 -DE/DX = 0.0 ! ! D76 D(1,14,15,22) -0.5476 -DE/DX = 0.0 ! ! D77 D(13,14,15,16) 0.3183 -DE/DX = 0.0 ! ! D78 D(13,14,15,22) 179.9803 -DE/DX = 0.0 ! ! D79 D(14,15,16,17) -0.3185 -DE/DX = 0.0 ! ! D80 D(14,15,16,21) 179.5653 -DE/DX = 0.0 ! ! D81 D(22,15,16,17) -179.9809 -DE/DX = 0.0 ! ! D82 D(22,15,16,21) -0.0972 -DE/DX = 0.0 ! ! D83 D(15,16,17,18) 0.0 -DE/DX = 0.0 ! ! D84 D(15,16,17,20) 179.8836 -DE/DX = 0.0 ! ! D85 D(21,16,17,18) -179.8836 -DE/DX = 0.0 ! ! D86 D(21,16,17,20) 0.0 -DE/DX = 0.0 ! ! D87 D(16,17,18,13) 0.3185 -DE/DX = 0.0 ! ! D88 D(16,17,18,19) 179.9809 -DE/DX = 0.0 ! ! D89 D(20,17,18,13) -179.5653 -DE/DX = 0.0 ! ! D90 D(20,17,18,19) 0.0972 -DE/DX = 0.0 ! ! D91 D(12,24,25,1) 0.0 -DE/DX = 0.0 ! ! D92 D(12,24,25,26) 121.3431 -DE/DX = 0.0 ! ! D93 D(12,24,25,31) -121.838 -DE/DX = 0.0 ! ! D94 D(29,24,25,1) -121.3431 -DE/DX = 0.0 ! ! D95 D(29,24,25,26) 0.0 -DE/DX = 0.0 ! ! D96 D(29,24,25,31) 116.8189 -DE/DX = 0.0 ! ! D97 D(32,24,25,1) 121.838 -DE/DX = 0.0 ! ! D98 D(32,24,25,26) -116.8189 -DE/DX = 0.0 ! ! D99 D(32,24,25,31) 0.0 -DE/DX = 0.0 ! ! D100 D(12,24,29,28) -119.6265 -DE/DX = 0.0 ! ! D101 D(12,24,29,30) 60.7618 -DE/DX = 0.0 ! ! D102 D(25,24,29,28) -0.3808 -DE/DX = 0.0 ! ! D103 D(25,24,29,30) 180.0075 -DE/DX = 0.0 ! ! D104 D(32,24,29,28) 119.8458 -DE/DX = 0.0 ! ! D105 D(32,24,29,30) -59.7659 -DE/DX = 0.0 ! ! D106 D(1,25,26,27) -60.7618 -DE/DX = 0.0 ! ! D107 D(1,25,26,28) 119.6265 -DE/DX = 0.0 ! ! D108 D(24,25,26,27) -180.0075 -DE/DX = 0.0 ! ! D109 D(24,25,26,28) 0.3808 -DE/DX = 0.0 ! ! D110 D(31,25,26,27) 59.7659 -DE/DX = 0.0 ! ! D111 D(31,25,26,28) -119.8458 -DE/DX = 0.0 ! ! D112 D(25,26,28,29) -0.6545 -DE/DX = 0.0 ! ! D113 D(27,26,28,29) 179.7004 -DE/DX = 0.0 ! ! D114 D(26,28,29,24) 0.6545 -DE/DX = 0.0 ! ! D115 D(26,28,29,30) -179.7004 -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 0.188365D+01 0.478776D+01 0.159702D+02 x 0.257259D+00 0.653888D+00 0.218114D+01 y -0.178053D+01 -0.452565D+01 -0.150959D+02 z -0.558282D+00 -0.141901D+01 -0.473331D+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 0.200927D+03 0.297743D+02 0.331283D+02 aniso 0.617558D+02 0.915126D+01 0.101822D+02 xx 0.203965D+03 0.302246D+02 0.336293D+02 yx -0.145900D+02 -0.216202D+01 -0.240557D+01 yy 0.192540D+03 0.285315D+02 0.317456D+02 zx -0.135091D+01 -0.200185D+00 -0.222735D+00 zy 0.316620D+02 0.469182D+01 0.522036D+01 zz 0.206275D+03 0.305667D+02 0.340101D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00279542 0.04404657 0.01947237 6 0.32214340 2.74723098 -0.87656989 6 2.84281715 3.55495297 -0.87656989 6 3.45583870 5.97603990 -1.67175069 6 1.53550630 7.60371876 -2.45134825 6 -0.96715920 6.80176731 -2.45134825 6 -1.58384448 4.36112922 -1.67175069 1 -3.53276082 3.73003378 -1.69238588 1 -2.44686380 8.07511484 -3.06763674 1 1.99956310 9.49992311 -3.06763674 1 5.40858327 6.59518850 -1.69238588 6 4.67832948 1.54406122 0.01947237 6 3.78110324 0.62878540 2.58560161 6 1.25929028 -0.17930164 2.58560161 6 0.16367124 -1.08800732 4.78456377 6 1.59082864 -1.17895538 7.00099579 6 4.09230864 -0.37738382 7.00099579 6 5.20081471 0.52608954 4.78456377 1 7.15256028 1.15128524 4.78802271 1 5.18797255 -0.44982025 8.72889797 1 0.74132010 -1.87470079 8.72889797 1 -1.78794673 -1.71360124 4.78802271 1 6.62898942 2.19820212 0.03440443 6 4.37107623 -0.78559368 -1.78730869 6 1.60122987 -1.67316028 -1.78730869 6 0.78680848 -1.47638311 -4.52942957 8 -1.20920078 -1.96377514 -5.44267871 8 2.78719873 -0.60849637 -5.99313383 6 4.91945378 -0.15212268 -4.52942957 8 6.82700037 0.61133655 -5.44267871 1 1.39210662 -3.64023412 -1.20684343 1 5.68451517 -2.26477932 -1.20684343 1 -1.97035288 -0.55736191 0.03440443 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.188365D+01 0.478776D+01 0.159702D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.188365D+01 0.478776D+01 0.159702D+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 0.200927D+03 0.297743D+02 0.331283D+02 aniso 0.617558D+02 0.915126D+01 0.101822D+02 xx 0.201529D+03 0.298635D+02 0.332276D+02 yx 0.566163D+01 0.838966D+00 0.933476D+00 yy 0.185675D+03 0.275141D+02 0.306136D+02 zx 0.972384D+01 0.144093D+01 0.160325D+01 zy -0.303454D+02 -0.449672D+01 -0.500328D+01 zz 0.215577D+03 0.319452D+02 0.355438D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C18H12O3\ESSELMAN\19-Ja n-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C18H12O3 Diels-Alder adduct anthracene maleic anhydride \\0,1\C,-0.0023718035,-0.0171311154,0.0187763264\C,-0.0401049177,0.003 6515458,1.5349457837\C,1.232021239,0.0036515461,2.1211487702\C,1.36669 67317,0.0355555789,3.5012125849\C,0.2230044756,0.056642587,4.298872843 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FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 6 hours 16 minutes 46.8 seconds. Elapsed time: 0 days 6 hours 18 minutes 14.2 seconds. File lengths (MBytes): RWF= 706 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 19 00:55:19 2025.