Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/133849/Gau-95165.inp" -scrdir="/scratch/webmo-1704971/133849/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 95166. 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 22-Apr-2024 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; --------------------------------------- C22H20O4 cis isomer terphenyl synthesis --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 C 4 B5 3 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 C 7 B7 1 A6 2 D5 0 C 8 B8 7 A7 1 D6 0 C 9 B9 8 A8 7 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 8 B12 7 A11 1 D10 0 H 13 B13 8 A12 7 D11 0 H 12 B14 13 A13 8 D12 0 H 11 B15 12 A14 13 D13 0 H 10 B16 11 A15 12 D14 0 H 9 B17 8 A16 7 D15 0 H 6 B18 7 A17 1 D16 0 C 3 B19 4 A18 5 D17 0 C 20 B20 3 A19 4 D18 0 C 21 B21 20 A20 3 D19 0 C 22 B22 21 A21 20 D20 0 C 23 B23 22 A22 21 D21 0 C 20 B24 3 A23 4 D22 0 H 25 B25 20 A24 3 D23 0 H 24 B26 25 A25 20 D24 0 H 23 B27 24 A26 25 D25 0 H 22 B28 23 A27 24 D26 0 H 21 B29 20 A28 3 D27 0 C 2 B30 3 A29 4 D28 0 O 31 B31 2 A30 3 D29 0 O 31 B32 2 A31 3 D30 0 C 33 B33 31 A32 2 D31 0 H 34 B34 33 A33 31 D32 0 H 34 B35 33 A34 31 D33 0 H 34 B36 33 A35 31 D34 0 H 2 B37 3 A36 4 D35 0 C 1 B38 2 A37 3 D36 0 O 39 B39 1 A38 2 D37 0 O 39 B40 1 A39 2 D38 0 C 41 B41 39 A40 1 D39 0 H 42 B42 41 A41 39 D40 0 H 42 B43 41 A42 39 D41 0 H 42 B44 41 A43 39 D42 0 H 1 B45 2 A44 3 D43 0 Variables: B1 1.55483 B2 1.52412 B3 1.34657 B4 1.09996 B5 1.343 B6 1.52497 B7 1.36448 B8 1.35372 B9 1.34241 B10 1.33815 B11 1.33824 B12 1.35285 B13 1.09849 B14 1.10508 B15 1.10455 B16 1.10406 B17 1.09874 B18 1.10031 B19 1.36357 B20 1.35301 B21 1.34316 B22 1.33806 B23 1.33847 B24 1.35293 B25 1.10037 B26 1.10502 B27 1.10444 B28 1.10518 B29 1.09925 B30 1.53386 B31 1.21179 B32 1.36452 B33 1.41286 B34 1.11548 B35 1.1153 B36 1.1164 B37 1.11872 B38 1.53426 B39 1.21198 B40 1.36359 B41 1.41139 B42 1.11501 B43 1.11656 B44 1.11619 B45 1.11532 A1 115.91316 A2 116.39051 A3 120.33041 A4 126.67178 A5 117.35191 A6 121.47389 A7 123.87921 A8 123.49302 A9 120.56911 A10 117.98477 A11 122.21899 A12 122.57249 A13 120.67667 A14 120.92488 A15 119.0465 A16 122.9762 A17 120.9924 A18 122.02246 A19 122.00383 A20 123.44274 A21 120.21958 A22 118.32079 A23 123.64388 A24 123.06807 A25 120.17103 A26 120.84253 A27 119.25612 A28 122.40519 A29 109.95149 A30 124.04307 A31 111.6745 A32 115.93802 A33 107.92943 A34 109.63383 A35 110.74388 A36 104.81588 A37 112.33 A38 124.90964 A39 110.64319 A40 115.88145 A41 108.00724 A42 109.52271 A43 110.2 A44 104.58207 D1 9.03134 D2 175.50036 D3 0.42859 D4 -15.67144 D5 -169.41362 D6 -170.77334 D7 179.63015 D8 0.75687 D9 -0.61543 D10 8.7213 D11 0.9273 D12 -178.38302 D13 179.73607 D14 179.40755 D15 1.08579 D16 178.1145 D17 -1.50563 D18 165.80861 D19 179.27068 D20 0.02989 D21 0.55816 D22 -14.00598 D23 -1.63356 D24 178.86984 D25 -179.77364 D26 -178.77475 D27 -3.03819 D28 133.30099 D29 -42.52392 D30 139.65007 D31 174.09016 D32 177.45065 D33 -63.91184 D34 58.45147 D35 -109.37829 D36 107.73013 D37 -89.79644 D38 93.51106 D39 174.00443 D40 175.54511 D41 -65.82532 D42 56.68455 D43 -134.96891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5548 estimate D2E/DX2 ! ! R2 R(1,7) 1.525 estimate D2E/DX2 ! ! R3 R(1,39) 1.5343 estimate D2E/DX2 ! ! R4 R(1,46) 1.1153 estimate D2E/DX2 ! ! R5 R(2,3) 1.5241 estimate D2E/DX2 ! ! R6 R(2,31) 1.5339 estimate D2E/DX2 ! ! R7 R(2,38) 1.1187 estimate D2E/DX2 ! ! R8 R(3,4) 1.3466 estimate D2E/DX2 ! ! R9 R(3,20) 1.3636 estimate D2E/DX2 ! ! R10 R(4,5) 1.1 estimate D2E/DX2 ! ! R11 R(4,6) 1.343 estimate D2E/DX2 ! ! R12 R(6,7) 1.3462 estimate D2E/DX2 ! ! R13 R(6,19) 1.1003 estimate D2E/DX2 ! ! R14 R(7,8) 1.3645 estimate D2E/DX2 ! ! R15 R(8,9) 1.3537 estimate D2E/DX2 ! ! R16 R(8,13) 1.3528 estimate D2E/DX2 ! ! R17 R(9,10) 1.3424 estimate D2E/DX2 ! ! R18 R(9,18) 1.0987 estimate D2E/DX2 ! ! R19 R(10,11) 1.3382 estimate D2E/DX2 ! ! R20 R(10,17) 1.1041 estimate D2E/DX2 ! ! R21 R(11,12) 1.3382 estimate D2E/DX2 ! ! R22 R(11,16) 1.1046 estimate D2E/DX2 ! ! R23 R(12,13) 1.3433 estimate D2E/DX2 ! ! R24 R(12,15) 1.1051 estimate D2E/DX2 ! ! R25 R(13,14) 1.0985 estimate D2E/DX2 ! ! R26 R(20,21) 1.353 estimate D2E/DX2 ! ! R27 R(20,25) 1.3529 estimate D2E/DX2 ! ! R28 R(21,22) 1.3432 estimate D2E/DX2 ! ! R29 R(21,30) 1.0993 estimate D2E/DX2 ! ! R30 R(22,23) 1.3381 estimate D2E/DX2 ! ! R31 R(22,29) 1.1052 estimate D2E/DX2 ! ! R32 R(23,24) 1.3385 estimate D2E/DX2 ! ! R33 R(23,28) 1.1044 estimate D2E/DX2 ! ! R34 R(24,25) 1.3431 estimate D2E/DX2 ! ! R35 R(24,27) 1.105 estimate D2E/DX2 ! ! R36 R(25,26) 1.1004 estimate D2E/DX2 ! ! R37 R(31,32) 1.2118 estimate D2E/DX2 ! ! R38 R(31,33) 1.3645 estimate D2E/DX2 ! ! R39 R(33,34) 1.4129 estimate D2E/DX2 ! ! R40 R(34,35) 1.1155 estimate D2E/DX2 ! ! R41 R(34,36) 1.1153 estimate D2E/DX2 ! ! R42 R(34,37) 1.1164 estimate D2E/DX2 ! ! R43 R(39,40) 1.212 estimate D2E/DX2 ! ! R44 R(39,41) 1.3636 estimate D2E/DX2 ! ! R45 R(41,42) 1.4114 estimate D2E/DX2 ! ! R46 R(42,43) 1.115 estimate D2E/DX2 ! ! R47 R(42,44) 1.1166 estimate D2E/DX2 ! ! R48 R(42,45) 1.1162 estimate D2E/DX2 ! ! A1 A(2,1,7) 117.3519 estimate D2E/DX2 ! ! A2 A(2,1,39) 112.33 estimate D2E/DX2 ! ! A3 A(2,1,46) 104.5821 estimate D2E/DX2 ! ! A4 A(7,1,39) 106.1245 estimate D2E/DX2 ! ! A5 A(7,1,46) 107.7558 estimate D2E/DX2 ! ! A6 A(39,1,46) 108.3576 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.9132 estimate D2E/DX2 ! ! A8 A(1,2,31) 109.0843 estimate D2E/DX2 ! ! A9 A(1,2,38) 107.5754 estimate D2E/DX2 ! ! A10 A(3,2,31) 109.9515 estimate D2E/DX2 ! ! A11 A(3,2,38) 104.8159 estimate D2E/DX2 ! ! A12 A(31,2,38) 109.2581 estimate D2E/DX2 ! ! A13 A(2,3,4) 116.3905 estimate D2E/DX2 ! ! A14 A(2,3,20) 121.5173 estimate D2E/DX2 ! ! A15 A(4,3,20) 122.0225 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.3304 estimate D2E/DX2 ! ! A17 A(3,4,6) 126.6718 estimate D2E/DX2 ! ! A18 A(5,4,6) 112.8386 estimate D2E/DX2 ! ! A19 A(4,6,7) 126.3118 estimate D2E/DX2 ! ! A20 A(4,6,19) 112.6675 estimate D2E/DX2 ! ! A21 A(7,6,19) 120.9924 estimate D2E/DX2 ! ! A22 A(1,7,6) 115.5634 estimate D2E/DX2 ! ! A23 A(1,7,8) 121.4739 estimate D2E/DX2 ! ! A24 A(6,7,8) 122.9086 estimate D2E/DX2 ! ! A25 A(7,8,9) 123.8792 estimate D2E/DX2 ! ! A26 A(7,8,13) 122.219 estimate D2E/DX2 ! ! A27 A(9,8,13) 113.9001 estimate D2E/DX2 ! ! A28 A(8,9,10) 123.493 estimate D2E/DX2 ! ! A29 A(8,9,18) 122.9762 estimate D2E/DX2 ! ! A30 A(10,9,18) 113.5167 estimate D2E/DX2 ! ! A31 A(9,10,11) 120.5691 estimate D2E/DX2 ! ! A32 A(9,10,17) 120.3844 estimate D2E/DX2 ! ! A33 A(11,10,17) 119.0465 estimate D2E/DX2 ! ! A34 A(10,11,12) 117.9848 estimate D2E/DX2 ! ! A35 A(10,11,16) 121.0903 estimate D2E/DX2 ! ! A36 A(12,11,16) 120.9249 estimate D2E/DX2 ! ! A37 A(11,12,13) 120.3613 estimate D2E/DX2 ! ! A38 A(11,12,15) 118.9612 estimate D2E/DX2 ! ! A39 A(13,12,15) 120.6767 estimate D2E/DX2 ! ! A40 A(8,13,12) 123.6777 estimate D2E/DX2 ! ! A41 A(8,13,14) 122.5725 estimate D2E/DX2 ! ! A42 A(12,13,14) 113.7332 estimate D2E/DX2 ! ! A43 A(3,20,21) 122.0038 estimate D2E/DX2 ! ! A44 A(3,20,25) 123.6439 estimate D2E/DX2 ! ! A45 A(21,20,25) 114.3521 estimate D2E/DX2 ! ! A46 A(20,21,22) 123.4427 estimate D2E/DX2 ! ! A47 A(20,21,30) 122.4052 estimate D2E/DX2 ! ! A48 A(22,21,30) 114.1162 estimate D2E/DX2 ! ! A49 A(21,22,23) 120.2196 estimate D2E/DX2 ! ! A50 A(21,22,29) 120.5209 estimate D2E/DX2 ! ! A51 A(23,22,29) 119.2561 estimate D2E/DX2 ! ! A52 A(22,23,24) 118.3208 estimate D2E/DX2 ! ! A53 A(22,23,28) 120.8351 estimate D2E/DX2 ! ! A54 A(24,23,28) 120.8425 estimate D2E/DX2 ! ! A55 A(23,24,25) 120.4263 estimate D2E/DX2 ! ! A56 A(23,24,27) 119.4014 estimate D2E/DX2 ! ! A57 A(25,24,27) 120.171 estimate D2E/DX2 ! ! A58 A(20,25,24) 123.2269 estimate D2E/DX2 ! ! A59 A(20,25,26) 123.0681 estimate D2E/DX2 ! ! A60 A(24,25,26) 113.6561 estimate D2E/DX2 ! ! A61 A(2,31,32) 124.0431 estimate D2E/DX2 ! ! A62 A(2,31,33) 111.6745 estimate D2E/DX2 ! ! A63 A(32,31,33) 124.244 estimate D2E/DX2 ! ! A64 A(31,33,34) 115.938 estimate D2E/DX2 ! ! A65 A(33,34,35) 107.9294 estimate D2E/DX2 ! ! A66 A(33,34,36) 109.6338 estimate D2E/DX2 ! ! A67 A(33,34,37) 110.7439 estimate D2E/DX2 ! ! A68 A(35,34,36) 109.0287 estimate D2E/DX2 ! ! A69 A(35,34,37) 108.803 estimate D2E/DX2 ! ! A70 A(36,34,37) 110.6384 estimate D2E/DX2 ! ! A71 A(1,39,40) 124.9096 estimate D2E/DX2 ! ! A72 A(1,39,41) 110.6432 estimate D2E/DX2 ! ! A73 A(40,39,41) 124.3584 estimate D2E/DX2 ! ! A74 A(39,41,42) 115.8814 estimate D2E/DX2 ! ! A75 A(41,42,43) 108.0072 estimate D2E/DX2 ! ! A76 A(41,42,44) 109.5227 estimate D2E/DX2 ! ! A77 A(41,42,45) 110.2 estimate D2E/DX2 ! ! A78 A(43,42,44) 109.0365 estimate D2E/DX2 ! ! A79 A(43,42,45) 108.9085 estimate D2E/DX2 ! ! A80 A(44,42,45) 111.1001 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -15.6714 estimate D2E/DX2 ! ! D2 D(7,1,2,31) -140.3885 estimate D2E/DX2 ! ! D3 D(7,1,2,38) 101.2078 estimate D2E/DX2 ! ! D4 D(39,1,2,3) 107.7301 estimate D2E/DX2 ! ! D5 D(39,1,2,31) -16.9869 estimate D2E/DX2 ! ! D6 D(39,1,2,38) -135.3906 estimate D2E/DX2 ! ! D7 D(46,1,2,3) -134.9689 estimate D2E/DX2 ! ! D8 D(46,1,2,31) 100.314 estimate D2E/DX2 ! ! D9 D(46,1,2,38) -18.0897 estimate D2E/DX2 ! ! D10 D(2,1,7,6) 13.1866 estimate D2E/DX2 ! ! D11 D(2,1,7,8) -169.4136 estimate D2E/DX2 ! ! D12 D(39,1,7,6) -113.3138 estimate D2E/DX2 ! ! D13 D(39,1,7,8) 64.086 estimate D2E/DX2 ! ! D14 D(46,1,7,6) 130.7853 estimate D2E/DX2 ! ! D15 D(46,1,7,8) -51.8149 estimate D2E/DX2 ! ! D16 D(2,1,39,40) -89.7964 estimate D2E/DX2 ! ! D17 D(2,1,39,41) 93.5111 estimate D2E/DX2 ! ! D18 D(7,1,39,40) 39.682 estimate D2E/DX2 ! ! D19 D(7,1,39,41) -137.0106 estimate D2E/DX2 ! ! D20 D(46,1,39,40) 155.1751 estimate D2E/DX2 ! ! D21 D(46,1,39,41) -21.5174 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 9.0313 estimate D2E/DX2 ! ! D23 D(1,2,3,20) -173.9463 estimate D2E/DX2 ! ! D24 D(31,2,3,4) 133.301 estimate D2E/DX2 ! ! D25 D(31,2,3,20) -49.6767 estimate D2E/DX2 ! ! D26 D(38,2,3,4) -109.3783 estimate D2E/DX2 ! ! D27 D(38,2,3,20) 67.644 estimate D2E/DX2 ! ! D28 D(1,2,31,32) 85.613 estimate D2E/DX2 ! ! D29 D(1,2,31,33) -92.2131 estimate D2E/DX2 ! ! D30 D(3,2,31,32) -42.5239 estimate D2E/DX2 ! ! D31 D(3,2,31,33) 139.6501 estimate D2E/DX2 ! ! D32 D(38,2,31,32) -157.0428 estimate D2E/DX2 ! ! D33 D(38,2,31,33) 25.1312 estimate D2E/DX2 ! ! D34 D(2,3,4,5) 175.5004 estimate D2E/DX2 ! ! D35 D(2,3,4,6) 0.4286 estimate D2E/DX2 ! ! D36 D(20,3,4,5) -1.5056 estimate D2E/DX2 ! ! D37 D(20,3,4,6) -176.5774 estimate D2E/DX2 ! ! D38 D(2,3,20,21) -11.0451 estimate D2E/DX2 ! ! D39 D(2,3,20,25) 169.1403 estimate D2E/DX2 ! ! D40 D(4,3,20,21) 165.8086 estimate D2E/DX2 ! ! D41 D(4,3,20,25) -14.006 estimate D2E/DX2 ! ! D42 D(3,4,6,7) -3.3962 estimate D2E/DX2 ! ! D43 D(3,4,6,19) 174.6679 estimate D2E/DX2 ! ! D44 D(5,4,6,7) -178.7813 estimate D2E/DX2 ! ! D45 D(5,4,6,19) -0.7172 estimate D2E/DX2 ! ! D46 D(4,6,7,1) -3.9694 estimate D2E/DX2 ! ! D47 D(4,6,7,8) 178.6722 estimate D2E/DX2 ! ! D48 D(19,6,7,1) 178.1145 estimate D2E/DX2 ! ! D49 D(19,6,7,8) 0.7561 estimate D2E/DX2 ! ! D50 D(1,7,8,9) -170.7733 estimate D2E/DX2 ! ! D51 D(1,7,8,13) 8.7213 estimate D2E/DX2 ! ! D52 D(6,7,8,9) 6.4325 estimate D2E/DX2 ! ! D53 D(6,7,8,13) -174.0729 estimate D2E/DX2 ! ! D54 D(7,8,9,10) 179.6302 estimate D2E/DX2 ! ! D55 D(7,8,9,18) 1.0858 estimate D2E/DX2 ! ! D56 D(13,8,9,10) 0.0978 estimate D2E/DX2 ! ! D57 D(13,8,9,18) -178.4466 estimate D2E/DX2 ! ! D58 D(7,8,13,12) 179.3489 estimate D2E/DX2 ! ! D59 D(7,8,13,14) 0.9273 estimate D2E/DX2 ! ! D60 D(9,8,13,12) -1.11 estimate D2E/DX2 ! ! D61 D(9,8,13,14) -179.5316 estimate D2E/DX2 ! ! D62 D(8,9,10,11) 0.7569 estimate D2E/DX2 ! ! D63 D(8,9,10,17) -179.2664 estimate D2E/DX2 ! ! D64 D(18,9,10,11) 179.4252 estimate D2E/DX2 ! ! D65 D(18,9,10,17) -0.5981 estimate D2E/DX2 ! ! D66 D(9,10,11,12) -0.6154 estimate D2E/DX2 ! ! D67 D(9,10,11,16) 179.2972 estimate D2E/DX2 ! ! D68 D(17,10,11,12) 179.4075 estimate D2E/DX2 ! ! D69 D(17,10,11,16) -0.6798 estimate D2E/DX2 ! ! D70 D(10,11,12,13) -0.3511 estimate D2E/DX2 ! ! D71 D(10,11,12,15) 179.3169 estimate D2E/DX2 ! ! D72 D(16,11,12,13) 179.7361 estimate D2E/DX2 ! ! D73 D(16,11,12,15) -0.5959 estimate D2E/DX2 ! ! D74 D(11,12,13,8) 1.2793 estimate D2E/DX2 ! ! D75 D(11,12,13,14) 179.8263 estimate D2E/DX2 ! ! D76 D(15,12,13,8) -178.383 estimate D2E/DX2 ! ! D77 D(15,12,13,14) 0.164 estimate D2E/DX2 ! ! D78 D(3,20,21,22) 179.2707 estimate D2E/DX2 ! ! D79 D(3,20,21,30) -3.0382 estimate D2E/DX2 ! ! D80 D(25,20,21,22) -0.8987 estimate D2E/DX2 ! ! D81 D(25,20,21,30) 176.7924 estimate D2E/DX2 ! ! D82 D(3,20,25,24) -178.9261 estimate D2E/DX2 ! ! D83 D(3,20,25,26) -1.6336 estimate D2E/DX2 ! ! D84 D(21,20,25,24) 1.2465 estimate D2E/DX2 ! ! D85 D(21,20,25,26) 178.539 estimate D2E/DX2 ! ! D86 D(20,21,22,23) 0.0299 estimate D2E/DX2 ! ! D87 D(20,21,22,29) 179.3543 estimate D2E/DX2 ! ! D88 D(30,21,22,23) -177.8344 estimate D2E/DX2 ! ! D89 D(30,21,22,29) 1.4899 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.5582 estimate D2E/DX2 ! ! D91 D(21,22,23,28) -179.8916 estimate D2E/DX2 ! ! D92 D(29,22,23,24) -178.7748 estimate D2E/DX2 ! ! D93 D(29,22,23,28) 0.7755 estimate D2E/DX2 ! ! D94 D(22,23,24,25) -0.2234 estimate D2E/DX2 ! ! D95 D(22,23,24,27) -179.8286 estimate D2E/DX2 ! ! D96 D(28,23,24,25) -179.7736 estimate D2E/DX2 ! ! D97 D(28,23,24,27) 0.6212 estimate D2E/DX2 ! ! D98 D(23,24,25,20) -0.7322 estimate D2E/DX2 ! ! D99 D(23,24,25,26) -178.2553 estimate D2E/DX2 ! ! D100 D(27,24,25,20) 178.8698 estimate D2E/DX2 ! ! D101 D(27,24,25,26) 1.3468 estimate D2E/DX2 ! ! D102 D(2,31,33,34) 174.0902 estimate D2E/DX2 ! ! D103 D(32,31,33,34) -3.7307 estimate D2E/DX2 ! ! D104 D(31,33,34,35) 177.4507 estimate D2E/DX2 ! ! D105 D(31,33,34,36) -63.9118 estimate D2E/DX2 ! ! D106 D(31,33,34,37) 58.4515 estimate D2E/DX2 ! ! D107 D(1,39,41,42) 174.0044 estimate D2E/DX2 ! ! D108 D(40,39,41,42) -2.71 estimate D2E/DX2 ! ! D109 D(39,41,42,43) 175.5451 estimate D2E/DX2 ! ! D110 D(39,41,42,44) -65.8253 estimate D2E/DX2 ! ! D111 D(39,41,42,45) 56.6846 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= 249 maximum allowed number of steps= 276. 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 1.554831 3 6 0 1.370885 0.000000 2.220886 4 6 0 2.429841 0.189349 1.410941 5 1 0 3.442583 0.274977 1.831576 6 6 0 2.398806 0.385248 0.082665 7 6 0 1.304125 0.365872 -0.700652 8 6 0 1.349569 0.600674 -2.044005 9 6 0 2.497621 0.751073 -2.745368 10 6 0 2.533477 0.974787 -4.068523 11 6 0 1.400017 1.076767 -4.772455 12 6 0 0.240429 0.936583 -4.119325 13 6 0 0.230325 0.693930 -2.798189 14 1 0 -0.778459 0.601392 -2.373376 15 1 0 -0.705676 1.029128 -4.682814 16 1 0 1.419269 1.272162 -5.859414 17 1 0 3.500362 1.077685 -4.591482 18 1 0 3.493022 0.678044 -2.285946 19 1 0 3.391553 0.607663 -0.336470 20 6 0 1.506877 -0.122588 3.572104 21 6 0 0.448965 -0.030546 4.410540 22 6 0 0.547553 -0.160722 5.743736 23 6 0 1.736545 -0.393667 6.311564 24 6 0 2.812277 -0.480238 5.519844 25 6 0 2.690856 -0.340014 4.189630 26 1 0 3.638950 -0.461490 3.644493 27 1 0 3.802639 -0.674991 5.969653 28 1 0 1.829027 -0.504188 7.406564 29 1 0 -0.347809 -0.066007 6.384658 30 1 0 -0.566374 0.195711 4.055216 31 6 0 -0.825559 -1.191501 2.056340 32 8 0 -0.382045 -2.309299 2.205555 33 8 0 -2.129205 -0.848176 2.267389 34 6 0 -3.000200 -1.907715 2.606393 35 1 0 -4.011147 -1.474815 2.793162 36 1 0 -3.063990 -2.626956 1.756385 37 1 0 -2.652927 -2.423873 3.533389 38 1 0 -0.482176 0.951276 1.892639 39 6 0 -0.432198 -1.351801 -0.582929 40 8 0 0.318687 -2.266862 -0.843189 41 8 0 -1.771725 -1.359211 -0.837864 42 6 0 -2.266668 -2.503575 -1.499298 43 1 0 -3.375629 -2.409702 -1.567402 44 1 0 -1.841241 -2.551741 -2.530511 45 1 0 -2.016513 -3.423071 -0.918063 46 1 0 -0.762834 0.763662 -0.280801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554831 0.000000 3 C 2.609916 1.524125 0.000000 4 C 2.816156 2.441451 1.346570 0.000000 5 H 3.909176 3.464618 2.125819 1.099960 0.000000 6 C 2.430951 2.840767 2.403544 1.343003 2.039685 7 C 1.524965 2.630933 2.945115 2.399421 3.315636 8 C 2.521925 3.890214 4.307036 3.643190 4.416663 9 C 3.786722 5.029307 5.147555 4.194643 4.697662 10 C 4.890970 6.244263 6.469814 5.536441 6.010605 11 C 5.088791 6.569171 7.075810 6.331069 6.959034 12 C 4.231292 5.755957 6.507949 5.994642 6.790047 13 C 2.892136 4.413997 5.193605 4.775903 5.650562 14 H 2.569160 4.049503 5.107700 4.978356 5.967023 15 H 4.846219 6.361234 7.282328 6.904387 7.759773 16 H 6.161611 7.655308 8.179975 7.419690 8.014955 17 H 5.873300 7.154796 7.218340 6.161513 6.473280 18 H 4.229243 5.235696 5.027399 3.877648 4.137510 19 H 3.461950 3.930509 3.315482 2.037970 2.194016 20 C 3.878870 2.520932 1.363565 2.370610 2.633335 21 C 4.433438 2.890948 2.376017 3.601364 3.963099 22 C 5.772015 4.227597 3.621351 4.736948 4.886311 23 C 6.557927 5.079082 4.125812 4.983641 4.840242 24 C 6.213550 4.884758 3.631991 4.180632 3.817192 25 C 4.990923 3.781334 2.394553 2.840680 2.550240 26 H 5.170809 4.221566 2.717305 2.621887 1.966625 27 H 7.110024 5.865691 4.519103 4.838751 4.260958 28 H 7.645700 6.151612 5.230235 6.065432 5.855865 29 H 6.394466 4.842785 4.505027 5.702492 5.934131 30 H 4.099251 2.571188 2.675078 3.996190 4.585041 31 C 2.515901 1.533862 2.504220 3.594567 4.518640 32 O 3.216099 2.429457 2.899286 3.844652 4.630995 33 O 3.223968 2.400137 3.601694 4.753406 5.700546 34 C 4.408386 3.707609 4.784808 5.942401 6.846455 35 H 5.105500 4.449477 5.609711 6.794579 7.716509 36 H 4.401571 4.040985 5.175402 6.183291 7.124771 37 H 5.039645 4.102179 4.877385 6.096576 6.880058 38 H 2.172441 1.118720 2.108675 3.048346 3.983070 39 C 1.534265 2.565965 3.597201 3.813388 4.846666 40 O 2.439507 3.315226 3.954028 3.946017 4.834671 41 O 2.385053 3.272835 4.591231 5.010820 6.081569 42 C 3.695073 4.553391 5.774032 6.146424 7.170119 43 H 4.433766 5.191326 6.533543 7.023466 8.077658 44 H 4.037950 5.156701 6.277334 6.425789 7.411945 45 H 4.077571 4.679631 5.748469 6.184166 7.144075 46 H 1.115323 2.129469 3.375556 3.658552 4.731435 6 7 8 9 10 6 C 0.000000 7 C 1.346212 0.000000 8 C 2.381184 1.364476 0.000000 9 C 2.853307 2.398681 1.353717 0.000000 10 C 4.195004 3.636569 2.374925 1.342413 0.000000 11 C 5.004795 4.134506 2.770134 2.328066 1.338152 12 C 4.755974 3.625533 2.376968 2.648978 2.293928 13 C 3.618967 2.379145 1.352848 2.268631 2.645210 14 H 4.021676 2.681536 2.153367 3.300528 3.739234 15 H 5.723827 4.509637 3.372080 3.753948 3.297335 16 H 6.087234 5.239031 3.874674 3.336415 2.130066 17 H 4.851860 4.524234 3.367950 2.126101 1.104057 18 H 2.625520 2.720639 2.158451 1.098738 2.046060 19 H 1.100313 2.132708 2.661846 2.573416 3.846985 20 C 3.637254 4.305362 5.664674 6.454092 7.786996 21 C 4.765004 5.197378 6.547571 7.484313 8.789220 22 C 5.981049 6.509980 7.865868 8.757798 10.075401 23 C 6.312248 7.066475 8.423420 9.160659 10.500189 24 C 5.521135 6.456392 7.779441 8.362348 9.702144 25 C 4.180724 5.131876 6.445320 7.022962 8.363645 26 H 3.865428 5.001622 6.223220 6.603276 7.923104 27 H 6.144223 7.198537 8.477240 8.926831 10.251708 28 H 7.399678 8.170647 9.527007 10.251069 11.591429 29 H 6.889314 7.288143 8.623684 9.597993 10.892844 30 H 4.960784 5.113317 6.405883 7.479601 8.729901 31 C 4.096103 3.816015 4.975530 6.154146 7.313677 32 O 4.415923 4.294851 5.433709 6.493842 7.658299 33 O 5.176605 4.697972 5.726182 7.006629 8.075121 34 C 6.385621 5.884978 6.843882 8.120132 9.137008 35 H 7.203758 6.621706 7.512864 8.831418 9.793639 36 H 6.458859 5.837336 6.658834 7.912546 8.844984 37 H 6.731913 6.431799 7.501679 8.719588 9.810134 38 H 3.449123 3.202925 4.356074 5.516374 6.680581 39 C 3.387468 2.445215 3.020198 4.205004 5.133966 40 O 3.495396 2.814728 3.275277 4.180188 5.080981 41 O 4.613441 3.529248 3.877938 5.130222 5.866810 42 C 5.710915 4.649959 4.796898 5.902869 6.460751 43 H 6.624090 5.509552 5.622901 6.772974 7.254510 44 H 5.782093 4.664138 4.511727 5.457148 5.825808 45 H 5.916063 5.042816 5.365518 6.414042 7.068873 46 H 3.204883 2.146353 2.756393 4.087152 5.025642 11 12 13 14 15 11 C 0.000000 12 C 1.338235 0.000000 13 C 2.326471 1.343273 0.000000 14 H 3.275259 2.049104 1.098488 0.000000 15 H 2.108139 1.105080 2.130791 2.349843 0.000000 16 H 1.104550 2.128423 3.334522 4.175213 2.441075 17 H 2.108127 3.296969 3.749175 4.843053 4.207310 18 H 3.274503 3.742657 3.302701 4.273063 4.847402 19 H 4.885103 4.934345 4.007601 4.640908 5.987957 20 C 8.430986 7.866627 6.548047 6.410588 8.623544 21 C 9.298281 8.587050 7.248341 6.922964 9.227416 22 C 10.623010 9.928665 8.590434 8.259942 10.568788 23 C 11.186192 10.621270 9.297267 9.096349 11.351879 24 C 10.504768 10.076476 8.788334 8.738777 10.897175 25 C 9.164742 8.756314 7.480165 7.483010 9.598503 26 H 8.844437 8.589611 7.379829 7.540422 9.510088 27 H 11.146036 10.820074 9.566109 9.603216 11.692048 28 H 12.288692 11.723719 10.398477 10.181774 12.447042 29 H 11.350859 10.568107 9.232358 8.793978 11.127279 30 H 9.086844 8.247603 6.917522 6.444870 8.778791 31 C 7.531976 6.618452 5.313774 4.779023 7.096602 32 O 7.958254 7.136339 5.867865 5.440209 7.661558 33 O 8.106800 7.042063 5.797030 5.046034 7.338667 34 C 9.094858 7.989180 6.812809 6.002487 8.186723 35 H 9.645197 8.466004 7.345526 6.438480 8.549040 36 H 8.733309 7.625089 6.528779 5.718462 7.771222 37 H 9.882706 8.844672 7.623826 6.896066 9.122555 38 H 6.926895 6.055253 4.751605 4.290581 6.579711 39 C 5.177555 4.265586 3.087285 2.672182 4.748965 40 O 5.271457 4.582713 3.549102 3.431047 5.162906 41 O 5.610253 4.481899 3.473682 2.681107 4.650190 42 C 6.080870 4.998476 4.259827 3.552407 5.005143 43 H 6.725670 5.548497 4.914293 4.057286 5.353503 44 H 5.357064 4.361890 3.859718 3.331133 4.329496 45 H 6.839412 5.860755 5.053005 4.454999 5.976096 46 H 4.995089 3.971235 2.707115 2.098916 4.410381 16 17 18 19 20 16 H 0.000000 17 H 2.444672 0.000000 18 H 4.174099 2.339928 0.000000 19 H 5.902065 4.282276 1.953383 0.000000 20 C 9.534492 8.488744 6.237189 4.400252 0.000000 21 C 10.397620 9.569515 7.389947 5.621409 1.353006 22 C 11.723743 10.819865 8.593900 6.756305 2.374394 23 C 12.288546 11.142367 8.840303 6.923732 2.762404 24 C 11.597366 10.253755 7.920567 5.984605 2.371850 25 C 10.256672 8.931579 6.604013 4.677034 1.352930 26 H 9.912456 8.379711 6.040690 4.129450 2.160053 27 H 12.222876 10.709847 8.371469 6.448363 3.365102 28 H 13.390650 12.216742 9.905115 7.976984 3.866844 29 H 12.443094 11.687263 9.512359 7.720766 3.369500 30 H 10.168649 9.595917 7.544646 5.926365 2.152460 31 C 8.588833 8.249626 6.403185 5.171708 2.979996 32 O 9.006405 8.529036 6.641833 5.404683 3.196433 33 O 9.117699 9.079927 7.394027 6.275215 3.930631 34 C 10.065447 10.147874 8.531299 7.472756 4.942978 35 H 10.578392 10.838404 9.313683 8.302486 5.734446 36 H 9.659355 9.854467 8.381997 7.517768 5.519196 37 H 10.884310 10.776707 9.014390 7.791133 4.754091 38 H 7.988291 7.610547 5.773857 4.482497 2.816047 39 C 6.176925 6.118491 4.735809 4.303639 4.747134 40 O 6.236865 5.946323 4.564036 4.238179 5.050200 41 O 6.505577 6.915418 5.827942 5.547921 5.632609 42 C 6.844920 7.459601 6.626880 6.561054 6.754840 43 H 7.414077 8.281678 7.564975 7.510954 7.448777 44 H 6.027832 6.778868 6.240648 6.494442 7.372421 45 H 7.633267 8.011662 7.003230 6.769952 6.593108 46 H 6.011745 6.070867 4.705342 4.157687 4.558717 21 22 23 24 25 21 C 0.000000 22 C 1.343159 0.000000 23 C 2.324567 1.338056 0.000000 24 C 2.649155 2.298085 1.338475 0.000000 25 C 2.273906 2.653515 2.327272 1.343084 0.000000 26 H 3.308859 3.748870 3.276739 2.049557 1.100370 27 H 3.754100 3.303195 2.113005 1.105022 2.125266 28 H 3.332426 2.127238 1.104442 2.127690 3.334422 29 H 2.129143 1.105181 2.111217 3.302368 3.758553 30 H 1.099255 2.054015 3.277485 3.743972 3.303728 31 C 2.917960 4.067534 5.030691 5.073027 4.200135 32 O 3.277994 4.242553 5.001737 4.953146 4.154197 33 O 3.450881 4.441015 5.613016 5.927233 5.214042 34 C 4.321511 5.047916 6.201402 6.656634 6.111665 35 H 4.959277 5.586992 6.825247 7.415059 6.939362 36 H 5.111432 5.918152 6.984438 7.300858 6.653499 37 H 4.014864 4.500061 5.577405 6.131245 5.773139 38 H 2.858466 4.138578 5.124304 5.104828 4.124528 39 C 5.239933 6.511934 7.290782 6.966353 5.792625 40 O 5.711370 6.919233 7.530582 7.063866 5.888055 41 O 5.851715 7.080458 8.022129 7.887085 6.799198 42 C 6.958212 8.116055 9.027014 8.897074 7.849964 43 H 7.484898 8.596628 9.606082 9.604273 8.615641 44 H 7.731731 8.937924 9.779577 9.526519 8.401901 45 H 6.780990 7.848371 8.690814 8.568788 7.599546 46 H 4.909980 6.234312 7.144619 6.926484 5.755938 26 27 28 29 30 26 H 0.000000 27 H 2.340672 0.000000 28 H 4.175024 2.447249 0.000000 29 H 4.853779 4.215366 2.444363 0.000000 30 H 4.276139 4.848862 4.178437 2.354266 0.000000 31 C 4.794475 6.082846 6.011999 4.497702 2.446843 32 O 4.653315 5.860970 5.932770 4.743251 3.119342 33 O 5.942858 6.994536 6.495926 4.553797 2.593929 34 C 6.873685 7.688287 6.952192 4.970147 3.528031 35 H 7.763735 8.472607 7.505547 5.320116 4.031117 36 H 7.292709 8.289294 7.769961 5.946176 4.414766 37 H 6.591738 7.118166 6.226924 4.359223 3.389428 38 H 4.695592 6.134039 6.153325 4.607728 2.292315 39 C 5.936161 7.831236 8.346472 7.085737 4.891338 40 O 5.867095 7.815804 8.570097 7.584837 5.553555 41 O 7.083278 8.825190 9.036984 7.474272 5.273792 42 C 8.093517 9.796195 10.004331 8.472339 6.405448 43 H 8.953418 10.551964 10.547582 8.825863 6.803964 44 H 8.516591 10.374409 10.789291 9.374938 7.248833 45 H 7.846793 9.426299 9.623278 8.208788 6.319177 46 H 6.023673 7.872829 8.211015 6.729706 4.377466 31 32 33 34 35 31 C 0.000000 32 O 1.211793 0.000000 33 O 1.364517 2.278436 0.000000 34 C 2.354695 2.678933 1.412862 0.000000 35 H 3.281942 3.769884 2.052028 1.115481 0.000000 36 H 2.676019 2.737790 2.073405 1.115298 1.816436 37 H 2.653241 2.633092 2.088028 1.116396 1.814775 38 H 2.176282 3.277085 2.468029 3.876044 4.376128 39 C 2.673232 2.948722 3.355262 4.132246 4.921585 40 O 3.297418 3.128525 4.204823 4.800376 5.709452 41 O 3.049553 3.477971 3.167262 3.697691 4.267637 42 C 4.054737 4.161188 4.116694 4.213053 4.746237 43 H 4.595473 4.817347 4.324067 4.220604 4.504710 44 H 4.890917 4.961689 5.099500 5.305256 5.848911 45 H 3.904530 3.697157 4.097547 3.960523 4.641924 46 H 3.047757 3.971153 3.310327 4.525257 5.001157 36 37 38 39 40 36 H 0.000000 37 H 1.835200 0.000000 38 H 4.414530 4.335417 0.000000 39 C 3.744962 4.798443 3.381582 0.000000 40 O 4.281350 5.292407 4.299133 1.211982 0.000000 41 O 3.163425 4.584526 3.802227 1.363590 2.278964 42 C 3.354165 5.048118 5.160004 2.351934 2.677792 43 H 3.345426 5.151754 5.624955 3.279044 3.767341 44 H 4.458504 6.119320 5.803658 2.686696 2.755631 45 H 2.980551 4.606393 5.421176 2.629169 2.606834 46 H 4.576215 5.317977 2.199502 2.162357 3.266503 41 42 43 44 45 41 O 0.000000 42 C 1.411394 0.000000 43 H 2.051406 1.115009 0.000000 44 H 2.071718 1.116561 1.817169 0.000000 45 H 2.079873 1.116192 1.815421 1.841175 0.000000 46 H 2.415527 3.797511 4.307236 4.149224 4.416622 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774301 0.268131 -0.511512 2 6 0 0.770685 0.195298 -0.670292 3 6 0 1.436310 -1.067613 -0.136481 4 6 0 0.613151 -2.063775 0.242097 5 1 0 1.024302 -3.030784 0.567306 6 6 0 -0.728804 -2.059183 0.189245 7 6 0 -1.508009 -1.030485 -0.194040 8 6 0 -2.869104 -1.110882 -0.246504 9 6 0 -3.579747 -2.175180 0.194867 10 6 0 -4.919552 -2.243069 0.146028 11 6 0 -5.633612 -1.236220 -0.370716 12 6 0 -4.972076 -0.163757 -0.821346 13 6 0 -3.632078 -0.110644 -0.744090 14 1 0 -3.202347 0.816222 -1.147731 15 1 0 -5.545004 0.672297 -1.261761 16 1 0 -6.735583 -1.287893 -0.425685 17 1 0 -5.448087 -3.132214 0.532051 18 1 0 -3.112282 -3.059169 0.650130 19 1 0 -1.167524 -3.028598 0.469330 20 6 0 2.793117 -1.199583 -0.105337 21 6 0 3.612985 -0.328523 -0.737552 22 6 0 4.952633 -0.422730 -0.714215 23 6 0 5.546314 -1.415929 -0.042284 24 6 0 4.772301 -2.307577 0.588101 25 6 0 3.434424 -2.197381 0.545465 26 1 0 2.909001 -2.970663 1.125792 27 1 0 5.243871 -3.133455 1.150791 28 1 0 6.647049 -1.502073 -0.014848 29 1 0 5.576386 0.310368 -1.257285 30 1 0 3.231694 0.501619 -1.348979 31 6 0 1.400565 1.433656 -0.020327 32 8 0 1.675609 1.516108 1.156955 33 8 0 1.568116 2.445204 -0.920663 34 6 0 2.021573 3.674395 -0.391847 35 1 0 2.155745 4.384995 -1.241166 36 1 0 1.257554 4.085481 0.308990 37 1 0 3.001633 3.544261 0.126697 38 1 0 0.998178 0.197458 -1.765635 39 6 0 -1.202902 1.273833 0.564978 40 8 0 -1.356663 1.010804 1.738040 41 8 0 -1.459091 2.492546 0.009564 42 6 0 -1.989172 3.467752 0.881355 43 1 0 -2.070450 4.426344 0.317670 44 1 0 -3.007271 3.154845 1.216425 45 1 0 -1.307651 3.617136 1.752618 46 1 0 -1.141203 0.633328 -1.499418 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3691477 0.1434324 0.1109651 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2331.3807520633 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 2.72D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.18502160 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0074 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19718 -19.19609 -19.14034 -19.13629 -10.31902 Alpha occ. eigenvalues -- -10.31492 -10.24754 -10.24566 -10.22246 -10.22021 Alpha occ. eigenvalues -- -10.19203 -10.19160 -10.18166 -10.17978 -10.17754 Alpha occ. eigenvalues -- -10.17655 -10.17638 -10.17633 -10.17568 -10.17564 Alpha occ. eigenvalues -- -10.17539 -10.17537 -10.17491 -10.17473 -10.17458 Alpha occ. eigenvalues -- -10.17399 -1.10688 -1.10145 -1.02059 -1.01569 Alpha occ. eigenvalues -- -0.89519 -0.88705 -0.85981 -0.81377 -0.79350 Alpha occ. eigenvalues -- -0.76896 -0.75503 -0.75140 -0.74222 -0.71699 Alpha occ. eigenvalues -- -0.71451 -0.65811 -0.65464 -0.61120 -0.60851 Alpha occ. eigenvalues -- -0.59267 -0.59008 -0.56753 -0.55903 -0.54137 Alpha occ. eigenvalues -- -0.53254 -0.52548 -0.50414 -0.49765 -0.48502 Alpha occ. eigenvalues -- -0.47830 -0.47435 -0.47176 -0.46973 -0.46483 Alpha occ. eigenvalues -- -0.45434 -0.44107 -0.43394 -0.43013 -0.42823 Alpha occ. eigenvalues -- -0.42076 -0.41678 -0.41310 -0.40979 -0.39929 Alpha occ. eigenvalues -- -0.39036 -0.38774 -0.38365 -0.37357 -0.36625 Alpha occ. eigenvalues -- -0.35620 -0.35472 -0.34819 -0.34556 -0.34165 Alpha occ. eigenvalues -- -0.33573 -0.33090 -0.31111 -0.30778 -0.29778 Alpha occ. eigenvalues -- -0.29052 -0.27975 -0.26582 -0.25796 -0.25449 Alpha occ. eigenvalues -- -0.25343 -0.18390 Alpha virt. eigenvalues -- -0.06906 -0.00629 0.00278 0.01412 0.01701 Alpha virt. eigenvalues -- 0.02438 0.05043 0.07653 0.08523 0.08606 Alpha virt. eigenvalues -- 0.09921 0.10707 0.11350 0.12312 0.12594 Alpha virt. eigenvalues -- 0.13329 0.13667 0.14871 0.15175 0.15283 Alpha virt. eigenvalues -- 0.16008 0.16212 0.16777 0.17133 0.17609 Alpha virt. eigenvalues -- 0.18461 0.18710 0.20221 0.20473 0.20959 Alpha virt. eigenvalues -- 0.22473 0.22479 0.24050 0.24538 0.25939 Alpha virt. eigenvalues -- 0.27552 0.28029 0.28364 0.31010 0.31281 Alpha virt. eigenvalues -- 0.32051 0.33056 0.33294 0.33579 0.35974 Alpha virt. eigenvalues -- 0.37545 0.38899 0.39370 0.40948 0.41126 Alpha virt. eigenvalues -- 0.42807 0.44729 0.45312 0.48453 0.49215 Alpha virt. eigenvalues -- 0.50805 0.51084 0.51803 0.51964 0.52519 Alpha virt. eigenvalues -- 0.53664 0.54167 0.55327 0.55641 0.56060 Alpha virt. eigenvalues -- 0.56342 0.56548 0.57901 0.58274 0.58644 Alpha virt. eigenvalues -- 0.58813 0.59421 0.59974 0.60666 0.61184 Alpha virt. eigenvalues -- 0.61482 0.61641 0.61971 0.62148 0.62547 Alpha virt. eigenvalues -- 0.62867 0.62976 0.63267 0.63774 0.64139 Alpha virt. eigenvalues -- 0.64282 0.64655 0.65199 0.66027 0.66878 Alpha virt. eigenvalues -- 0.67424 0.68261 0.69666 0.70890 0.71477 Alpha virt. eigenvalues -- 0.72361 0.74121 0.75062 0.75468 0.76149 Alpha virt. eigenvalues -- 0.76747 0.78441 0.79254 0.80239 0.80561 Alpha virt. eigenvalues -- 0.81545 0.81809 0.82419 0.82745 0.82797 Alpha virt. eigenvalues -- 0.82987 0.83321 0.84013 0.84496 0.84570 Alpha virt. eigenvalues -- 0.85904 0.86201 0.86580 0.87131 0.88812 Alpha virt. eigenvalues -- 0.89115 0.89520 0.90147 0.90362 0.91716 Alpha virt. eigenvalues -- 0.92906 0.93805 0.94466 0.96077 0.97084 Alpha virt. eigenvalues -- 0.97501 0.98024 0.99126 0.99662 1.00764 Alpha virt. eigenvalues -- 1.01824 1.03653 1.04028 1.05087 1.06041 Alpha virt. eigenvalues -- 1.06450 1.06791 1.08262 1.10512 1.10967 Alpha virt. eigenvalues -- 1.11473 1.12347 1.12969 1.15110 1.16412 Alpha virt. eigenvalues -- 1.17274 1.17830 1.19403 1.20587 1.21390 Alpha virt. eigenvalues -- 1.22307 1.23192 1.24398 1.24948 1.26738 Alpha virt. eigenvalues -- 1.27538 1.28606 1.29015 1.29494 1.31074 Alpha virt. eigenvalues -- 1.31921 1.33846 1.35393 1.36564 1.37999 Alpha virt. eigenvalues -- 1.40307 1.41099 1.42969 1.43178 1.44516 Alpha virt. eigenvalues -- 1.45778 1.47722 1.48233 1.49613 1.50370 Alpha virt. eigenvalues -- 1.50597 1.51116 1.51289 1.51956 1.52483 Alpha virt. eigenvalues -- 1.53312 1.53577 1.53914 1.54906 1.56659 Alpha virt. eigenvalues -- 1.58401 1.59656 1.62683 1.63709 1.66427 Alpha virt. eigenvalues -- 1.69169 1.71165 1.71522 1.72915 1.75538 Alpha virt. eigenvalues -- 1.76732 1.77376 1.79105 1.80647 1.81077 Alpha virt. eigenvalues -- 1.82391 1.83442 1.84531 1.85697 1.86312 Alpha virt. eigenvalues -- 1.87245 1.88297 1.90214 1.90408 1.92403 Alpha virt. eigenvalues -- 1.92472 1.93618 1.94015 1.95060 1.96752 Alpha virt. eigenvalues -- 1.97931 1.98335 1.99007 2.00660 2.01465 Alpha virt. eigenvalues -- 2.02601 2.03197 2.04790 2.05897 2.07168 Alpha virt. eigenvalues -- 2.09191 2.10010 2.11352 2.13063 2.13431 Alpha virt. eigenvalues -- 2.14123 2.14149 2.15004 2.16266 2.16496 Alpha virt. eigenvalues -- 2.17373 2.18521 2.19725 2.20729 2.21185 Alpha virt. eigenvalues -- 2.22796 2.25036 2.25811 2.26393 2.26973 Alpha virt. eigenvalues -- 2.28000 2.28816 2.29957 2.30473 2.31609 Alpha virt. eigenvalues -- 2.32695 2.32744 2.34200 2.34627 2.35565 Alpha virt. eigenvalues -- 2.37404 2.37784 2.38236 2.39261 2.41407 Alpha virt. eigenvalues -- 2.45272 2.46507 2.49931 2.51642 2.54125 Alpha virt. eigenvalues -- 2.56017 2.59301 2.60389 2.60862 2.62061 Alpha virt. eigenvalues -- 2.62323 2.63573 2.65837 2.66563 2.68614 Alpha virt. eigenvalues -- 2.68895 2.69756 2.72142 2.73390 2.76765 Alpha virt. eigenvalues -- 2.77438 2.78922 2.79949 2.81418 2.82516 Alpha virt. eigenvalues -- 2.84268 2.84427 2.85819 2.87903 2.88106 Alpha virt. eigenvalues -- 2.89243 2.94083 2.96544 2.96922 2.97596 Alpha virt. eigenvalues -- 3.00218 3.02203 3.03346 3.06381 3.10677 Alpha virt. eigenvalues -- 3.14433 3.19190 3.33489 3.34356 3.45362 Alpha virt. eigenvalues -- 3.58622 3.61939 4.02389 4.07351 4.13393 Alpha virt. eigenvalues -- 4.13540 4.13656 4.14368 4.14854 4.15149 Alpha virt. eigenvalues -- 4.18744 4.19423 4.24677 4.26930 4.28409 Alpha virt. eigenvalues -- 4.30624 4.35671 4.36815 4.37005 4.43134 Alpha virt. eigenvalues -- 4.48081 4.51143 4.54656 4.63512 4.75843 Alpha virt. eigenvalues -- 4.80381 4.83646 4.95857 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.419508 0.277634 -0.013344 -0.032907 0.000072 -0.072307 2 C 0.277634 5.406695 0.302825 -0.068012 0.007123 -0.033253 3 C -0.013344 0.302825 4.967684 0.538947 -0.038708 -0.008417 4 C -0.032907 -0.068012 0.538947 5.154164 0.347394 0.352661 5 H 0.000072 0.007123 -0.038708 0.347394 0.621071 -0.047743 6 C -0.072307 -0.033253 -0.008417 0.352661 -0.047743 5.136957 7 C 0.316947 -0.014545 -0.025393 -0.009790 0.005937 0.537191 8 C -0.057128 0.004398 0.000429 0.010113 -0.000191 -0.019813 9 C 0.013277 -0.000141 -0.000033 0.001493 -0.000017 -0.039502 10 C -0.000193 0.000002 0.000000 -0.000025 -0.000000 0.000636 11 C -0.000028 0.000000 -0.000000 0.000000 0.000000 0.000016 12 C 0.000806 -0.000008 0.000000 0.000004 -0.000000 -0.000466 13 C -0.027067 0.000535 -0.000003 -0.000422 0.000007 0.018750 14 H 0.006399 0.000437 -0.000021 0.000012 0.000000 -0.000354 15 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000004 16 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 17 H 0.000003 -0.000000 -0.000000 -0.000000 0.000000 0.000010 18 H -0.000236 -0.000001 -0.000003 0.000749 0.000010 0.007698 19 H 0.007248 0.000225 0.005864 -0.048690 -0.011929 0.343993 20 C 0.004740 -0.059703 0.346913 -0.026208 -0.022138 0.010156 21 C 0.000539 -0.028191 -0.063209 0.017375 -0.000287 -0.000432 22 C -0.000007 0.000779 0.010492 -0.000438 0.000010 0.000005 23 C 0.000000 -0.000019 0.001088 0.000017 -0.000025 0.000000 24 C 0.000002 -0.000209 0.011521 0.000698 0.000637 -0.000023 25 C -0.000168 0.013143 -0.073017 -0.037794 0.008083 0.001496 26 H -0.000000 -0.000207 -0.022105 0.007128 0.004987 0.000697 27 H -0.000000 0.000003 -0.000315 0.000010 0.000011 -0.000000 28 H -0.000000 -0.000000 0.000019 -0.000000 -0.000000 -0.000000 29 H -0.000000 0.000002 -0.000312 0.000004 0.000000 -0.000000 30 H 0.000336 0.006028 -0.022754 -0.000463 -0.000004 0.000008 31 C -0.027437 0.302767 -0.028297 0.000967 -0.000017 0.000612 32 O -0.005259 -0.074815 0.006844 -0.000359 -0.000012 0.000090 33 O 0.003552 -0.079136 0.001364 -0.000135 0.000000 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-0.000174 43 44 45 46 1 C -0.000091 -0.000222 0.000169 0.348748 2 C 0.000009 -0.000025 0.000065 -0.030043 3 C 0.000000 0.000000 -0.000002 0.003372 4 C -0.000000 0.000000 0.000000 0.000878 5 H -0.000000 0.000000 0.000000 0.000019 6 C 0.000000 0.000000 -0.000002 0.002023 7 C -0.000003 0.000100 -0.000010 -0.034427 8 C 0.000002 0.000015 0.000007 -0.007706 9 C 0.000000 -0.000002 0.000000 -0.000220 10 C 0.000000 -0.000001 -0.000000 0.000005 11 C -0.000000 0.000002 0.000000 -0.000009 12 C -0.000001 0.000055 0.000000 0.000151 13 C 0.000006 0.000663 -0.000021 0.004631 14 H -0.000045 -0.000190 0.000085 0.003426 15 H 0.000000 0.000002 -0.000000 0.000003 16 H -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 0.000006 19 H 0.000000 0.000000 -0.000000 -0.000200 20 C 0.000000 -0.000000 0.000000 -0.000124 21 C 0.000000 -0.000000 -0.000000 -0.000006 22 C -0.000000 -0.000000 0.000000 0.000000 23 C -0.000000 0.000000 -0.000000 0.000000 24 C -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000000 0.000000 0.000001 26 H -0.000000 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 29 H -0.000000 -0.000000 0.000000 -0.000000 30 H -0.000000 0.000000 0.000000 -0.000007 31 C -0.000023 0.000038 -0.000188 0.000610 32 O -0.000002 0.000000 0.000389 -0.000027 33 O 0.000000 -0.000004 -0.000010 0.000827 34 C 0.000020 0.000005 0.000004 0.000003 35 H -0.000000 -0.000000 0.000000 -0.000002 36 H 0.000030 0.000028 0.000571 0.000002 37 H -0.000000 -0.000000 -0.000006 0.000002 38 H -0.000000 0.000000 0.000000 -0.015160 39 C 0.004859 -0.003941 -0.005446 -0.039128 40 O 0.000525 0.003863 0.006754 0.003180 41 O -0.032248 -0.034781 -0.032753 0.001584 42 C 0.372368 0.372731 0.369861 -0.000174 43 H 0.563394 -0.033777 -0.032659 -0.000063 44 H -0.033777 0.561284 -0.032017 0.000008 45 H -0.032659 -0.032017 0.550608 -0.000008 46 H -0.000063 0.000008 -0.000008 0.585126 Mulliken charges: 1 1 C -0.285849 2 C -0.257623 3 C 0.136746 4 C -0.203552 5 H 0.126006 6 C -0.190480 7 C 0.120626 8 C 0.213378 9 C -0.191078 10 C -0.125097 11 C -0.119509 12 C -0.125581 13 C -0.234915 14 H 0.133238 15 H 0.121901 16 H 0.121895 17 H 0.123871 18 H 0.127382 19 H 0.126746 20 C 0.211822 21 C -0.232197 22 C -0.127725 23 C -0.119835 24 C -0.125409 25 C -0.189457 26 H 0.128272 27 H 0.123644 28 H 0.121294 29 H 0.121934 30 H 0.136395 31 C 0.639879 32 O -0.470616 33 O -0.454704 34 C -0.219663 35 H 0.160777 36 H 0.162399 37 H 0.169824 38 H 0.174442 39 C 0.640193 40 O -0.468089 41 O -0.450164 42 C -0.222286 43 H 0.157697 44 H 0.166164 45 H 0.174609 46 H 0.172698 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.113151 2 C -0.083181 3 C 0.136746 4 C -0.077546 6 C -0.063735 7 C 0.120626 8 C 0.213378 9 C -0.063696 10 C -0.001225 11 C 0.002386 12 C -0.003680 13 C -0.101678 20 C 0.211822 21 C -0.095801 22 C -0.005791 23 C 0.001459 24 C -0.001765 25 C -0.061185 31 C 0.639879 32 O -0.470616 33 O -0.454704 34 C 0.273336 39 C 0.640193 40 O -0.468089 41 O -0.450164 42 C 0.276183 Electronic spatial extent (au): = 9555.3317 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2628 Y= 1.2180 Z= -2.5140 Tot= 2.8058 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.8315 YY= -126.7351 ZZ= -157.0816 XY= -0.7219 XZ= -1.2024 YZ= -5.9548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3845 YY= 12.4809 ZZ= -17.8655 XY= -0.7219 XZ= -1.2024 YZ= -5.9548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3498 YYY= 84.6657 ZZZ= -4.0453 XYY= -2.5838 XXY= 12.5549 XXZ= -5.1459 XZZ= 4.2501 YZZ= 11.5334 YYZ= 26.8384 XYZ= -11.0519 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8251.6852 YYYY= -2920.8482 ZZZZ= -595.5313 XXXY= 8.2546 XXXZ= 2.4766 YYYX= 34.0586 YYYZ= -33.4133 ZZZX= -7.8447 ZZZY= -10.1440 XXYY= -1889.5116 XXZZ= -1674.5275 YYZZ= -649.4875 XXYZ= -98.6711 YYXZ= -24.9221 ZZXY= -14.0993 N-N= 2.331380752063D+03 E-N=-7.342753799193D+03 KE= 1.142771238678D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013290080 0.012773785 -0.015680358 2 6 -0.000873484 0.012166417 0.018816476 3 6 -0.007648313 0.000632707 -0.080732619 4 6 0.025676694 -0.005962558 0.070930640 5 1 -0.010696247 -0.002034651 0.003163925 6 6 0.022769379 0.015317895 -0.071450628 7 6 -0.001296914 -0.013777454 0.082877616 8 6 -0.005694668 0.003499879 -0.027799424 9 6 0.075365641 -0.002108618 0.017777907 10 6 0.059928941 0.006423217 -0.027038242 11 6 -0.002129148 0.013221702 -0.072872164 12 6 -0.056669341 0.005309655 -0.035116042 13 6 -0.075503427 -0.002849989 0.017094228 14 1 0.009482023 -0.001089632 0.003747413 15 1 0.007294234 -0.002063728 0.008233963 16 1 -0.000016715 -0.002046691 0.010267574 17 1 -0.007221243 -0.001293932 0.007601697 18 1 -0.010406653 -0.001008223 0.003721798 19 1 -0.011121081 -0.000719602 -0.003438753 20 6 -0.003610117 -0.002399250 0.028703542 21 6 -0.072842030 0.015353907 -0.010747349 22 6 -0.054317731 0.006162130 0.038423792 23 6 0.004148760 -0.007136022 0.074692895 24 6 0.060959288 -0.010197185 0.022235184 25 6 0.072744471 -0.011145331 -0.022696826 26 1 -0.011602194 0.001510556 -0.002694698 27 1 -0.008570692 0.002018429 -0.006610548 28 1 -0.000933961 0.000638206 -0.010212793 29 1 0.007053849 -0.000767764 -0.008572120 30 1 0.009111954 -0.002379960 -0.003703262 31 6 -0.004748513 -0.001624751 0.003217326 32 8 -0.006829308 0.005593953 -0.000783268 33 8 0.012390955 0.010198250 -0.003782469 34 6 -0.015885963 -0.018225538 0.006986828 35 1 0.014823225 -0.002103489 -0.003675602 36 1 0.001092679 0.005527287 0.012511428 37 1 -0.003707848 0.003605779 -0.013394891 38 1 -0.000369646 -0.013300595 -0.005113977 39 6 0.002303892 -0.005120004 -0.009248558 40 8 -0.009613032 0.006278856 0.001495007 41 8 0.005491115 0.010703179 0.007916387 42 6 -0.009649793 -0.022235342 -0.010332208 43 1 0.014519316 0.002530104 0.002275490 44 1 -0.004247746 -0.003817102 0.013237829 45 1 -0.001212788 0.009699719 -0.010960652 46 1 0.005552262 -0.013758200 0.000728504 ------------------------------------------------------------------- Cartesian Forces: Max 0.082877616 RMS 0.024908944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098886093 RMS 0.018397580 Search for a local minimum. Step number 1 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00313 0.00318 0.00366 0.00785 0.00785 Eigenvalues --- 0.01181 0.01522 0.01541 0.01637 0.01767 Eigenvalues --- 0.02161 0.02173 0.02559 0.02571 0.02650 Eigenvalues --- 0.02663 0.02670 0.02731 0.02734 0.02765 Eigenvalues --- 0.02768 0.02776 0.02779 0.02816 0.02826 Eigenvalues --- 0.02828 0.02829 0.02868 0.02869 0.02874 Eigenvalues --- 0.02878 0.02889 0.02891 0.02905 0.02906 Eigenvalues --- 0.03774 0.03866 0.04978 0.05454 0.06406 Eigenvalues --- 0.06751 0.10261 0.10322 0.10598 0.10622 Eigenvalues --- 0.14762 0.15960 0.15986 0.15990 0.15993 Eigenvalues --- 0.15995 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17670 Eigenvalues --- 0.19007 0.21999 0.21999 0.22000 0.22000 Eigenvalues --- 0.22522 0.22952 0.23444 0.23448 0.24956 Eigenvalues --- 0.24965 0.24973 0.24988 0.24999 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.26586 Eigenvalues --- 0.29033 0.29070 0.29336 0.29628 0.31694 Eigenvalues --- 0.31915 0.31932 0.31953 0.32027 0.32043 Eigenvalues --- 0.32045 0.32075 0.33116 0.33127 0.33133 Eigenvalues --- 0.33184 0.33196 0.33237 0.33641 0.33648 Eigenvalues --- 0.33687 0.33765 0.33822 0.33850 0.43554 Eigenvalues --- 0.43783 0.49259 0.49296 0.49841 0.49841 Eigenvalues --- 0.52045 0.52053 0.52092 0.52228 0.52233 Eigenvalues --- 0.53439 0.54908 0.54934 0.56128 0.56298 Eigenvalues --- 0.56303 0.56512 0.56573 0.57407 0.57429 Eigenvalues --- 0.99026 0.99114 RFO step: Lambda=-1.26321274D-01 EMin= 3.12693232D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.07408246 RMS(Int)= 0.00039921 Iteration 2 RMS(Cart)= 0.00115598 RMS(Int)= 0.00001954 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93820 0.02261 0.00000 0.03124 0.03122 2.96942 R2 2.88177 0.00739 0.00000 0.00871 0.00869 2.89045 R3 2.89934 0.00454 0.00000 0.00729 0.00729 2.90663 R4 2.10765 -0.01340 0.00000 -0.02007 -0.02007 2.08758 R5 2.88018 0.01016 0.00000 0.01297 0.01297 2.89315 R6 2.89858 -0.00041 0.00000 -0.00066 -0.00066 2.89792 R7 2.11407 -0.01269 0.00000 -0.01916 -0.01916 2.09491 R8 2.54465 0.01724 0.00000 0.01918 0.01920 2.56385 R9 2.57677 0.09889 0.00000 0.10200 0.10200 2.67877 R10 2.07862 -0.00880 0.00000 -0.01271 -0.01271 2.06592 R11 2.53791 0.08552 0.00000 0.08664 0.08667 2.62458 R12 2.54397 0.01660 0.00000 0.01862 0.01862 2.56260 R13 2.07929 -0.00887 0.00000 -0.01282 -0.01282 2.06647 R14 2.57849 0.09549 0.00000 0.09877 0.09877 2.67726 R15 2.55816 0.06692 0.00000 0.06689 0.06689 2.62505 R16 2.55651 0.06821 0.00000 0.06804 0.06804 2.62456 R17 2.53679 0.05396 0.00000 0.05207 0.05206 2.58886 R18 2.07631 -0.00780 0.00000 -0.01124 -0.01124 2.06507 R19 2.52874 0.06816 0.00000 0.06494 0.06494 2.59368 R20 2.08637 -0.01005 0.00000 -0.01465 -0.01465 2.07171 R21 2.52890 0.06403 0.00000 0.06106 0.06105 2.58995 R22 2.08730 -0.01047 0.00000 -0.01528 -0.01528 2.07201 R23 2.53842 0.05656 0.00000 0.05479 0.05480 2.59321 R24 2.08830 -0.01062 0.00000 -0.01552 -0.01552 2.07277 R25 2.07584 -0.00717 0.00000 -0.01032 -0.01032 2.06553 R26 2.55681 0.06781 0.00000 0.06768 0.06769 2.62450 R27 2.55667 0.06720 0.00000 0.06701 0.06701 2.62368 R28 2.53820 0.05648 0.00000 0.05470 0.05470 2.59290 R29 2.07729 -0.00771 0.00000 -0.01112 -0.01112 2.06617 R30 2.52856 0.06395 0.00000 0.06094 0.06094 2.58950 R31 2.08849 -0.01075 0.00000 -0.01573 -0.01573 2.07276 R32 2.52935 0.06685 0.00000 0.06375 0.06374 2.59309 R33 2.08709 -0.01027 0.00000 -0.01499 -0.01499 2.07210 R34 2.53806 0.05405 0.00000 0.05226 0.05225 2.59032 R35 2.08819 -0.01073 0.00000 -0.01568 -0.01568 2.07250 R36 2.07940 -0.00883 0.00000 -0.01277 -0.01277 2.06663 R37 2.28996 -0.00776 0.00000 -0.00464 -0.00464 2.28531 R38 2.57856 -0.00879 0.00000 -0.00909 -0.00909 2.56948 R39 2.66992 0.01125 0.00000 0.01339 0.01339 2.68332 R40 2.10795 -0.01487 0.00000 -0.02227 -0.02227 2.08568 R41 2.10761 -0.01316 0.00000 -0.01971 -0.01971 2.08790 R42 2.10968 -0.01394 0.00000 -0.02093 -0.02093 2.08875 R43 2.29031 -0.01102 0.00000 -0.00660 -0.00660 2.28371 R44 2.57681 -0.00520 0.00000 -0.00536 -0.00536 2.57145 R45 2.66715 0.01412 0.00000 0.01675 0.01675 2.68390 R46 2.10706 -0.01437 0.00000 -0.02150 -0.02150 2.08556 R47 2.10999 -0.01368 0.00000 -0.02055 -0.02055 2.08945 R48 2.10930 -0.01397 0.00000 -0.02096 -0.02096 2.08833 A1 2.04818 0.00502 0.00000 0.00090 0.00086 2.04903 A2 1.96053 0.00020 0.00000 0.00497 0.00496 1.96549 A3 1.82530 -0.00108 0.00000 0.00049 0.00052 1.82582 A4 1.85222 -0.00213 0.00000 -0.00016 -0.00015 1.85208 A5 1.88069 -0.00068 0.00000 0.00230 0.00229 1.88299 A6 1.89120 -0.00179 0.00000 -0.00970 -0.00970 1.88150 A7 2.02307 0.00923 0.00000 0.01076 0.01072 2.03378 A8 1.90388 -0.00192 0.00000 0.00012 0.00006 1.90394 A9 1.87754 -0.00317 0.00000 -0.00589 -0.00596 1.87159 A10 1.91902 -0.00291 0.00000 0.00132 0.00130 1.92031 A11 1.82938 0.00101 0.00000 0.00733 0.00736 1.83674 A12 1.90691 -0.00272 0.00000 -0.01540 -0.01543 1.89148 A13 2.03140 0.00043 0.00000 -0.00091 -0.00089 2.03051 A14 2.12088 -0.00834 0.00000 -0.01408 -0.01409 2.10678 A15 2.12969 0.00784 0.00000 0.01463 0.01460 2.14429 A16 2.10016 -0.00274 0.00000 -0.01289 -0.01291 2.08725 A17 2.21084 -0.00940 0.00000 -0.00915 -0.00911 2.20173 A18 1.96941 0.01207 0.00000 0.02175 0.02172 1.99112 A19 2.20456 -0.00927 0.00000 -0.00856 -0.00853 2.19602 A20 1.96642 0.01249 0.00000 0.02262 0.02261 1.98903 A21 2.11172 -0.00323 0.00000 -0.01409 -0.01410 2.09761 A22 2.01696 0.00379 0.00000 0.00556 0.00555 2.02251 A23 2.12012 -0.01285 0.00000 -0.02226 -0.02226 2.09786 A24 2.14516 0.00908 0.00000 0.01679 0.01679 2.16195 A25 2.16210 -0.00339 0.00000 -0.00602 -0.00602 2.15608 A26 2.13312 -0.00321 0.00000 -0.00569 -0.00570 2.12742 A27 1.98793 0.00660 0.00000 0.01172 0.01174 1.99967 A28 2.15536 -0.00480 0.00000 -0.00929 -0.00929 2.14607 A29 2.14634 -0.00578 0.00000 -0.01448 -0.01448 2.13186 A30 1.98124 0.01059 0.00000 0.02379 0.02378 2.00502 A31 2.10433 0.00059 0.00000 0.00131 0.00130 2.10563 A32 2.10110 -0.00371 0.00000 -0.00862 -0.00862 2.09249 A33 2.07775 0.00311 0.00000 0.00732 0.00732 2.08507 A34 2.05922 0.00236 0.00000 0.00491 0.00490 2.06412 A35 2.11342 -0.00135 0.00000 -0.00285 -0.00284 2.11058 A36 2.11054 -0.00101 0.00000 -0.00206 -0.00206 2.10848 A37 2.10070 -0.00013 0.00000 0.00013 0.00012 2.10082 A38 2.07627 0.00371 0.00000 0.00845 0.00845 2.08472 A39 2.10621 -0.00358 0.00000 -0.00858 -0.00857 2.09763 A40 2.15858 -0.00461 0.00000 -0.00872 -0.00872 2.14987 A41 2.13929 -0.00526 0.00000 -0.01331 -0.01332 2.12598 A42 1.98502 0.00989 0.00000 0.02210 0.02209 2.00711 A43 2.12937 -0.00093 0.00000 -0.00164 -0.00164 2.12772 A44 2.15799 -0.00331 0.00000 -0.00587 -0.00588 2.15211 A45 1.99582 0.00424 0.00000 0.00750 0.00751 2.00333 A46 2.15448 -0.00339 0.00000 -0.00639 -0.00638 2.14810 A47 2.13637 -0.00501 0.00000 -0.01248 -0.01248 2.12389 A48 1.99170 0.00840 0.00000 0.01888 0.01887 2.01057 A49 2.09823 0.00044 0.00000 0.00116 0.00116 2.09939 A50 2.10349 -0.00320 0.00000 -0.00754 -0.00754 2.09595 A51 2.08141 0.00276 0.00000 0.00639 0.00639 2.08780 A52 2.06509 0.00108 0.00000 0.00235 0.00233 2.06742 A53 2.10897 -0.00055 0.00000 -0.00121 -0.00120 2.10777 A54 2.10910 -0.00052 0.00000 -0.00113 -0.00112 2.10798 A55 2.10184 0.00110 0.00000 0.00218 0.00217 2.10401 A56 2.08395 0.00204 0.00000 0.00495 0.00495 2.08890 A57 2.09738 -0.00314 0.00000 -0.00714 -0.00713 2.09025 A58 2.15072 -0.00346 0.00000 -0.00676 -0.00676 2.14395 A59 2.14794 -0.00671 0.00000 -0.01634 -0.01634 2.13160 A60 1.98367 0.01017 0.00000 0.02313 0.02313 2.00681 A61 2.16496 0.00649 0.00000 0.01156 0.01156 2.17652 A62 1.94909 -0.00349 0.00000 -0.00620 -0.00620 1.94289 A63 2.16847 -0.00299 0.00000 -0.00532 -0.00532 2.16315 A64 2.02350 -0.00247 0.00000 -0.00439 -0.00439 2.01911 A65 1.88372 -0.00641 0.00000 -0.01475 -0.01473 1.86900 A66 1.91347 0.00431 0.00000 0.00996 0.00997 1.92344 A67 1.93285 0.00198 0.00000 0.00449 0.00450 1.93734 A68 1.90291 0.00165 0.00000 0.00411 0.00414 1.90705 A69 1.89897 0.00270 0.00000 0.00650 0.00652 1.90549 A70 1.93101 -0.00428 0.00000 -0.01043 -0.01044 1.92057 A71 2.18008 0.00216 0.00000 0.00398 0.00395 2.18404 A72 1.93109 0.00401 0.00000 0.00726 0.00724 1.93832 A73 2.17046 -0.00603 0.00000 -0.01058 -0.01060 2.15986 A74 2.02251 -0.00331 0.00000 -0.00588 -0.00588 2.01663 A75 1.88508 -0.00647 0.00000 -0.01480 -0.01477 1.87031 A76 1.91153 0.00433 0.00000 0.00990 0.00991 1.92144 A77 1.92335 0.00384 0.00000 0.00888 0.00888 1.93224 A78 1.90305 0.00148 0.00000 0.00365 0.00368 1.90673 A79 1.90081 0.00235 0.00000 0.00594 0.00597 1.90678 A80 1.93906 -0.00561 0.00000 -0.01371 -0.01372 1.92534 D1 -0.27352 -0.00275 0.00000 -0.00774 -0.00775 -0.28127 D2 -2.45024 -0.00424 0.00000 -0.01777 -0.01777 -2.46802 D3 1.76641 0.00184 0.00000 0.00384 0.00382 1.77023 D4 1.88025 -0.00137 0.00000 -0.00279 -0.00279 1.87746 D5 -0.29648 -0.00285 0.00000 -0.01282 -0.01282 -0.30929 D6 -2.36301 0.00322 0.00000 0.00879 0.00878 -2.35424 D7 -2.35565 -0.00404 0.00000 -0.01156 -0.01156 -2.36721 D8 1.75081 -0.00553 0.00000 -0.02158 -0.02158 1.72923 D9 -0.31572 0.00055 0.00000 0.00003 0.00001 -0.31572 D10 0.23015 0.00063 0.00000 0.00416 0.00413 0.23428 D11 -2.95683 0.00146 0.00000 0.00659 0.00655 -2.95028 D12 -1.97770 -0.00155 0.00000 -0.00307 -0.00309 -1.98079 D13 1.11851 -0.00071 0.00000 -0.00065 -0.00067 1.11785 D14 2.28263 0.00189 0.00000 0.00709 0.00707 2.28971 D15 -0.90434 0.00273 0.00000 0.00952 0.00950 -0.89484 D16 -1.56724 -0.00199 0.00000 -0.00016 -0.00014 -1.56738 D17 1.63208 -0.00434 0.00000 -0.01214 -0.01215 1.61993 D18 0.69258 0.00302 0.00000 0.00442 0.00442 0.69700 D19 -2.39129 0.00067 0.00000 -0.00756 -0.00759 -2.39888 D20 2.70832 0.00030 0.00000 0.00236 0.00238 2.71070 D21 -0.37555 -0.00205 0.00000 -0.00962 -0.00963 -0.38518 D22 0.15763 0.00059 0.00000 0.00363 0.00363 0.16125 D23 -3.03594 -0.00062 0.00000 -0.00357 -0.00350 -3.03943 D24 2.32654 0.00268 0.00000 0.01318 0.01317 2.33971 D25 -0.86702 0.00147 0.00000 0.00599 0.00605 -0.86098 D26 -1.90901 -0.00136 0.00000 -0.00019 -0.00025 -1.90926 D27 1.18061 -0.00257 0.00000 -0.00739 -0.00737 1.17324 D28 1.49423 0.00452 0.00000 0.00812 0.00808 1.50231 D29 -1.60942 0.00434 0.00000 0.00707 0.00702 -1.60240 D30 -0.74218 -0.00385 0.00000 -0.00678 -0.00675 -0.74893 D31 2.43735 -0.00403 0.00000 -0.00783 -0.00781 2.42954 D32 -2.74091 -0.00194 0.00000 -0.00768 -0.00766 -2.74858 D33 0.43862 -0.00211 0.00000 -0.00874 -0.00872 0.42990 D34 3.06306 -0.00046 0.00000 -0.00256 -0.00254 3.06052 D35 0.00748 -0.00007 0.00000 0.00094 0.00094 0.00842 D36 -0.02628 0.00128 0.00000 0.00560 0.00569 -0.02059 D37 -3.08186 0.00167 0.00000 0.00911 0.00916 -3.07269 D38 -0.19277 -0.00200 0.00000 -0.00810 -0.00809 -0.20087 D39 2.95205 -0.00144 0.00000 -0.00567 -0.00567 2.94638 D40 2.89391 -0.00354 0.00000 -0.01623 -0.01623 2.87768 D41 -0.24445 -0.00298 0.00000 -0.01380 -0.01381 -0.25826 D42 -0.05927 -0.00039 0.00000 -0.00321 -0.00319 -0.06247 D43 3.04853 -0.00069 0.00000 -0.00432 -0.00435 3.04418 D44 -3.12032 0.00051 0.00000 0.00142 0.00149 -3.11883 D45 -0.01252 0.00021 0.00000 0.00031 0.00034 -0.01218 D46 -0.06928 0.00025 0.00000 -0.00005 -0.00005 -0.06933 D47 3.11842 0.00004 0.00000 -0.00139 -0.00144 3.11698 D48 3.10868 0.00031 0.00000 0.00049 0.00052 3.10920 D49 0.01320 0.00010 0.00000 -0.00084 -0.00087 0.01233 D50 -2.98056 -0.00013 0.00000 -0.00011 -0.00010 -2.98066 D51 0.15222 0.00033 0.00000 0.00187 0.00187 0.15408 D52 0.11227 0.00057 0.00000 0.00210 0.00211 0.11438 D53 -3.03814 0.00103 0.00000 0.00408 0.00408 -3.03406 D54 3.13514 0.00052 0.00000 0.00234 0.00235 3.13749 D55 0.01895 0.00023 0.00000 0.00122 0.00123 0.02018 D56 0.00171 0.00013 0.00000 0.00058 0.00058 0.00229 D57 -3.11448 -0.00016 0.00000 -0.00054 -0.00054 -3.11502 D58 3.13023 -0.00002 0.00000 -0.00009 -0.00009 3.13014 D59 0.01618 -0.00081 0.00000 -0.00333 -0.00331 0.01288 D60 -0.01937 0.00036 0.00000 0.00164 0.00164 -0.01773 D61 -3.13342 -0.00043 0.00000 -0.00160 -0.00158 -3.13499 D62 0.01321 -0.00044 0.00000 -0.00192 -0.00192 0.01129 D63 -3.12879 -0.00014 0.00000 -0.00060 -0.00060 -3.12939 D64 3.13156 -0.00036 0.00000 -0.00135 -0.00135 3.13021 D65 -0.01044 -0.00006 0.00000 -0.00003 -0.00002 -0.01046 D66 -0.01074 0.00020 0.00000 0.00099 0.00100 -0.00974 D67 3.12933 0.00037 0.00000 0.00174 0.00176 3.13109 D68 3.13125 -0.00010 0.00000 -0.00031 -0.00031 3.13094 D69 -0.01186 0.00007 0.00000 0.00044 0.00045 -0.01142 D70 -0.00613 0.00018 0.00000 0.00096 0.00097 -0.00516 D71 3.12967 0.00023 0.00000 0.00118 0.00120 3.13087 D72 3.13699 0.00002 0.00000 0.00021 0.00021 3.13720 D73 -0.01040 0.00006 0.00000 0.00043 0.00044 -0.00996 D74 0.02233 -0.00061 0.00000 -0.00258 -0.00258 0.01975 D75 3.13856 -0.00008 0.00000 -0.00006 -0.00003 3.13853 D76 -3.11337 -0.00068 0.00000 -0.00286 -0.00286 -3.11623 D77 0.00286 -0.00015 0.00000 -0.00034 -0.00031 0.00255 D78 3.12886 0.00097 0.00000 0.00416 0.00416 3.13302 D79 -0.05303 0.00117 0.00000 0.00484 0.00484 -0.04818 D80 -0.01569 0.00045 0.00000 0.00191 0.00191 -0.01377 D81 3.08561 0.00064 0.00000 0.00260 0.00260 3.08820 D82 -3.12285 -0.00103 0.00000 -0.00452 -0.00452 -3.12737 D83 -0.02851 -0.00063 0.00000 -0.00308 -0.00309 -0.03160 D84 0.02176 -0.00050 0.00000 -0.00225 -0.00225 0.01951 D85 3.11609 -0.00010 0.00000 -0.00081 -0.00082 3.11528 D86 0.00052 -0.00017 0.00000 -0.00063 -0.00063 -0.00010 D87 3.13032 0.00009 0.00000 0.00046 0.00045 3.13078 D88 -3.10380 -0.00009 0.00000 -0.00065 -0.00065 -3.10445 D89 0.02600 0.00017 0.00000 0.00043 0.00043 0.02644 D90 0.00974 -0.00012 0.00000 -0.00055 -0.00055 0.00919 D91 -3.13970 0.00026 0.00000 0.00105 0.00105 -3.13865 D92 -3.12021 -0.00034 0.00000 -0.00153 -0.00153 -3.12174 D93 0.01353 0.00005 0.00000 0.00007 0.00006 0.01360 D94 -0.00390 0.00009 0.00000 0.00028 0.00027 -0.00363 D95 -3.13860 0.00027 0.00000 0.00096 0.00095 -3.13765 D96 -3.13764 -0.00029 0.00000 -0.00132 -0.00132 -3.13897 D97 0.01084 -0.00012 0.00000 -0.00064 -0.00064 0.01020 D98 -0.01278 0.00029 0.00000 0.00130 0.00130 -0.01148 D99 -3.11114 0.00030 0.00000 0.00088 0.00087 -3.11027 D100 3.12187 0.00014 0.00000 0.00067 0.00067 3.12253 D101 0.02351 0.00015 0.00000 0.00025 0.00024 0.02375 D102 3.03845 0.00128 0.00000 0.00559 0.00558 3.04403 D103 -0.06511 0.00086 0.00000 0.00410 0.00410 -0.06101 D104 3.09710 -0.00005 0.00000 -0.00015 -0.00014 3.09696 D105 -1.11547 0.00062 0.00000 0.00180 0.00177 -1.11370 D106 1.02017 -0.00056 0.00000 -0.00163 -0.00162 1.01855 D107 3.03695 0.00318 0.00000 0.01461 0.01457 3.05152 D108 -0.04730 0.00052 0.00000 0.00214 0.00219 -0.04511 D109 3.06384 0.00038 0.00000 0.00135 0.00135 3.06519 D110 -1.14887 0.00084 0.00000 0.00272 0.00269 -1.14618 D111 0.98933 -0.00079 0.00000 -0.00206 -0.00202 0.98731 Item Value Threshold Converged? Maximum Force 0.098886 0.000450 NO RMS Force 0.018398 0.000300 NO Maximum Displacement 0.292513 0.001800 NO RMS Displacement 0.074377 0.001200 NO Predicted change in Energy=-6.215181D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035608 -0.005618 -0.014725 2 6 0 0.037840 -0.007724 1.556622 3 6 0 1.408595 -0.016938 2.238436 4 6 0 2.483199 0.172844 1.432254 5 1 0 3.480813 0.252385 1.872257 6 6 0 2.450878 0.381961 0.059601 7 6 0 1.341461 0.364347 -0.720014 8 6 0 1.352642 0.611875 -2.114921 9 6 0 2.516277 0.769925 -2.856954 10 6 0 2.513494 1.004335 -4.206711 11 6 0 1.331329 1.108058 -4.896296 12 6 0 0.159398 0.959502 -4.201387 13 6 0 0.179778 0.707712 -2.852569 14 1 0 -0.803804 0.607993 -2.386376 15 1 0 -0.796774 1.048748 -4.731373 16 1 0 1.323510 1.305322 -5.974839 17 1 0 3.462779 1.109821 -4.744866 18 1 0 3.508580 0.693560 -2.405632 19 1 0 3.427124 0.607603 -0.378385 20 6 0 1.516069 -0.143758 3.646197 21 6 0 0.411438 -0.028715 4.480100 22 6 0 0.486330 -0.156848 5.844156 23 6 0 1.689267 -0.410452 6.449432 24 6 0 2.807298 -0.520484 5.661496 25 6 0 2.716871 -0.383375 4.300635 26 1 0 3.657463 -0.518459 3.759311 27 1 0 3.779860 -0.726886 6.124444 28 1 0 1.757710 -0.517035 7.538600 29 1 0 -0.416486 -0.046579 6.457234 30 1 0 -0.581452 0.208832 4.088690 31 6 0 -0.805855 -1.186173 2.057717 32 8 0 -0.391637 -2.311210 2.216488 33 8 0 -2.099060 -0.817799 2.259525 34 6 0 -2.990946 -1.866937 2.606084 35 1 0 -3.979346 -1.407888 2.780677 36 1 0 -3.067410 -2.592494 1.776354 37 1 0 -2.660633 -2.379329 3.528080 38 1 0 -0.445586 0.933597 1.887019 39 6 0 -0.402047 -1.355827 -0.607359 40 8 0 0.340006 -2.271645 -0.873967 41 8 0 -1.740704 -1.371933 -0.851055 42 6 0 -2.230062 -2.533326 -1.505904 43 1 0 -3.328106 -2.437439 -1.561653 44 1 0 -1.817077 -2.594514 -2.529742 45 1 0 -1.972345 -3.442681 -0.933279 46 1 0 -0.724401 0.746875 -0.291323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.571350 0.000000 3 C 2.638552 1.530988 0.000000 4 C 2.848912 2.455169 1.356731 0.000000 5 H 3.936586 3.467182 2.121488 1.093236 0.000000 6 C 2.447299 2.866301 2.448018 1.388866 2.088846 7 C 1.529561 2.649705 2.983674 2.443869 3.362920 8 C 2.554740 3.948776 4.398892 3.748780 4.533865 9 C 3.851422 5.121235 5.273434 4.330693 4.854236 10 C 4.973195 6.353672 6.618438 5.700020 6.201209 11 C 5.171934 6.675196 7.223295 6.500152 7.153025 12 C 4.298246 5.839947 6.632138 6.144656 6.958518 13 C 2.929672 4.469112 5.287101 4.894031 5.781707 14 H 2.589568 4.078567 5.164701 5.057240 6.051476 15 H 4.904213 6.430520 7.387663 7.036740 7.908215 16 H 6.237003 7.752415 8.319465 7.582374 8.206067 17 H 5.946759 7.258641 7.365851 6.324106 6.672469 18 H 4.273970 5.313878 5.146078 4.006485 4.300667 19 H 3.465641 3.950965 3.363370 2.087683 2.279133 20 C 3.951354 2.563199 1.417542 2.436621 2.676567 21 C 4.510570 2.947328 2.453471 3.690825 4.037441 22 C 5.878138 4.313505 3.724428 4.853974 4.991031 23 C 6.684594 5.179670 4.238645 5.112987 4.959791 24 C 6.337732 4.978234 3.731926 4.297934 3.925466 25 C 5.094527 3.853301 2.469520 2.931142 2.623894 26 H 5.255872 4.267829 2.760796 2.696663 2.046064 27 H 7.226968 5.948522 4.607384 4.950505 4.373729 28 H 7.764014 6.245111 5.335140 6.187870 5.972315 29 H 6.487859 4.921779 4.596744 5.805751 6.024976 30 H 4.155089 2.615681 2.726665 4.055864 4.627794 31 C 2.529187 1.533512 2.510689 3.613309 4.525413 32 O 3.236758 2.434321 2.916334 3.879462 4.656864 33 O 3.223144 2.390948 3.597981 4.760551 5.694757 34 C 4.415108 3.705616 4.786818 5.958595 6.849358 35 H 5.089252 4.426799 5.590946 6.788331 7.696474 36 H 4.419119 4.046219 5.184750 6.210858 7.140151 37 H 5.045363 4.097916 4.878801 6.112699 6.883679 38 H 2.174926 1.108580 2.113055 3.059957 3.985083 39 C 1.538123 2.587218 3.628994 3.849870 4.879697 40 O 2.442505 3.335326 3.989065 3.985907 4.876181 41 O 2.391976 3.289558 4.615090 5.043926 6.108934 42 C 3.707585 4.571773 5.795871 6.178265 7.196266 43 H 4.429595 5.191989 6.537266 7.039057 8.086302 44 H 4.057109 5.179824 6.307486 6.469007 7.453192 45 H 4.085220 4.694611 5.764221 6.206419 7.159712 46 H 1.104702 2.136664 3.395993 3.686316 4.754937 6 7 8 9 10 6 C 0.000000 7 C 1.356067 0.000000 8 C 2.446943 1.416743 0.000000 9 C 2.942973 2.472084 1.389115 0.000000 10 C 4.311925 3.733672 2.424292 1.369964 0.000000 11 C 5.132400 4.241997 2.825367 2.382719 1.372515 12 C 4.872418 3.724438 2.428583 2.719985 2.354528 13 C 3.707391 2.452590 1.388855 2.337332 2.714391 14 H 4.077604 2.727322 2.173467 3.357172 3.804625 15 H 5.826257 4.596895 3.414186 3.816739 3.351882 16 H 6.207900 5.338440 3.921821 3.380910 2.152424 17 H 4.963530 4.610332 3.408408 2.139067 1.096303 18 H 2.700593 2.765158 2.176983 1.092789 2.081025 19 H 1.093527 2.127411 2.705375 2.645618 3.955781 20 C 3.743516 4.399143 5.812759 6.642756 7.998821 21 C 4.885569 5.297229 6.692572 7.674669 8.997029 22 C 6.132767 6.640122 8.042906 8.982700 10.318802 23 C 6.483664 7.219573 8.631721 9.417327 10.781204 24 C 5.685303 6.607214 7.991928 8.620547 9.989640 25 C 4.317738 5.259065 6.634079 7.252684 8.622183 26 H 3.994303 5.119333 6.410652 6.836461 8.190548 27 H 6.306985 7.347326 8.693147 9.192530 10.551474 28 H 7.564661 8.315937 9.727743 10.502344 11.867524 29 H 7.023897 7.400819 8.777540 9.799075 11.108957 30 H 5.045647 5.181256 6.510603 7.625793 8.889612 31 C 4.130111 3.838081 5.030208 6.246349 7.420207 32 O 4.470483 4.334198 5.508905 6.609778 7.790386 33 O 5.194326 4.702372 5.752737 7.071107 8.149112 34 C 6.415261 5.900111 6.877438 8.193128 9.217226 35 H 7.208023 6.611099 7.515079 8.872365 9.838667 36 H 6.499702 5.866251 6.704242 7.996935 8.937602 37 H 6.766285 6.449095 7.543019 8.802662 9.901908 38 H 3.468899 3.211573 4.399165 5.595060 6.774563 39 C 3.406454 2.451838 3.037026 4.253953 5.198662 40 O 3.516952 2.824016 3.298497 4.233148 5.153958 41 O 4.634091 3.539997 3.886083 5.170404 5.916526 42 C 5.732444 4.665823 4.806138 5.938396 6.504670 43 H 6.631300 5.510283 5.613717 6.791304 7.277804 44 H 5.812017 4.691091 4.527706 5.495860 5.875184 45 H 5.931155 5.051757 5.375057 6.449365 7.114356 46 H 3.215386 2.144269 2.767281 4.133399 5.087290 11 12 13 14 15 11 C 0.000000 12 C 1.370544 0.000000 13 C 2.379741 1.372270 0.000000 14 H 3.332950 2.084606 1.093029 0.000000 15 H 2.135308 1.096865 2.144729 2.386068 0.000000 16 H 1.096462 2.149390 3.378436 4.229514 2.471364 17 H 2.136823 3.351162 3.810588 4.900820 4.260012 18 H 3.334012 3.809525 3.358702 4.313276 4.906251 19 H 5.005431 5.041549 4.083732 4.683245 6.081482 20 C 8.635703 8.040045 6.689143 6.506833 8.772399 21 C 9.489745 8.741186 7.373197 7.002194 9.352643 22 C 10.847641 10.112668 8.744968 8.366068 10.721083 23 C 11.452490 10.846991 9.489787 9.237106 11.546430 24 C 10.784137 10.318828 8.994533 8.892793 11.111415 25 C 9.419535 8.979330 7.667832 7.621948 9.796624 26 H 9.109116 8.820065 7.570650 7.677322 9.715352 27 H 11.437615 11.071335 9.777803 9.758379 11.914160 28 H 12.547883 11.939936 10.581412 10.311751 12.630491 29 H 11.545158 10.721476 9.359322 8.876256 11.248523 30 H 9.230239 8.356898 7.000673 6.491167 8.862580 31 C 7.628195 6.686705 5.354361 4.792599 7.147496 32 O 8.077852 7.224287 5.927541 5.466076 7.728274 33 O 8.165921 7.071267 5.801188 5.029410 7.352047 34 C 9.155237 8.015928 6.817566 5.986112 8.194747 35 H 9.667945 8.454759 7.314884 6.391109 8.520253 36 H 8.807227 7.665661 6.546947 5.717985 7.795187 37 H 9.953278 8.879473 7.636127 6.881330 9.134782 38 H 7.014359 6.118445 4.786000 4.300726 6.628702 39 C 5.241212 4.311962 3.104462 2.680094 4.790123 40 O 5.346424 4.641622 3.580098 3.447898 5.215060 41 O 5.652585 4.502300 3.466876 2.674902 4.669857 42 C 6.118656 5.017470 4.257366 3.560524 5.028839 43 H 6.738006 5.538058 4.885047 4.040659 5.348669 44 H 5.405745 4.396804 3.872511 3.362043 4.377392 45 H 6.879607 5.882523 5.053817 4.459253 5.998368 46 H 5.055913 4.014339 2.716441 2.101152 4.450888 16 17 18 19 20 16 H 0.000000 17 H 2.475384 0.000000 18 H 4.229423 2.376423 0.000000 19 H 6.019328 4.395413 2.030704 0.000000 20 C 9.731456 8.704659 6.426184 4.518178 0.000000 21 C 10.579096 9.782993 7.584674 5.753619 1.388827 22 C 11.938486 11.072086 8.827015 6.924786 2.427253 23 C 12.547516 11.435422 9.107189 7.118684 2.821214 24 C 11.871793 10.553669 8.188056 6.175510 2.422937 25 C 10.506118 9.198212 6.838173 4.835258 1.388392 26 H 10.174831 8.660845 6.284718 4.294368 2.176870 27 H 12.512241 11.027962 8.651790 6.647711 3.406831 28 H 13.642674 12.507497 10.169506 8.168868 3.917720 29 H 12.625832 11.911045 9.721334 7.869369 3.412644 30 H 10.300766 9.757013 7.690224 6.015185 2.172491 31 C 8.675465 8.352722 6.486080 5.202916 3.000204 32 O 9.116954 8.661433 6.753098 5.462212 3.221996 33 O 9.166589 9.149386 7.449397 6.287213 3.930184 34 C 10.114840 10.224878 8.597517 7.498135 4.936028 35 H 10.589657 10.879241 9.347883 8.300462 5.704975 36 H 9.723895 9.943682 8.457589 7.553972 5.522762 37 H 10.943286 10.867934 9.094547 7.825792 4.738837 38 H 8.067012 7.699888 5.841224 4.498468 2.846664 39 C 6.234509 6.175376 4.767261 4.309297 4.820894 40 O 6.307207 6.014141 4.601989 4.250408 5.132534 41 O 6.542955 6.956803 5.851321 5.554136 5.686850 42 C 6.880005 7.494788 6.644872 6.568142 6.803504 43 H 7.424419 8.296507 7.566752 7.503702 7.473199 44 H 6.077886 6.819513 6.260149 6.510264 7.433592 45 H 7.669649 8.049475 7.022596 6.772516 6.635022 46 H 6.066972 6.123582 4.731942 4.154773 4.617034 21 22 23 24 25 21 C 0.000000 22 C 1.372106 0.000000 23 C 2.378410 1.370303 0.000000 24 C 2.716188 2.356372 1.372204 0.000000 25 C 2.339447 2.721963 2.382022 1.370736 0.000000 26 H 3.360962 3.812273 3.334998 2.083529 1.093615 27 H 3.812817 3.354228 2.139236 1.096722 2.138744 28 H 3.377177 2.148787 1.096509 2.150620 3.379685 29 H 2.143556 1.096860 2.136975 3.354187 3.818675 30 H 1.093372 2.086993 3.333583 3.806475 3.357762 31 C 2.947788 4.131146 5.110238 5.146381 4.252619 32 O 3.313406 4.309533 5.085357 5.030703 4.209874 33 O 3.443285 4.468856 5.663274 5.977805 5.248624 34 C 4.297350 5.049848 6.228729 6.690898 6.136094 35 H 4.906032 5.558081 6.825526 7.425978 6.942566 36 H 5.097607 5.925239 7.016049 7.341645 6.686562 37 H 3.983636 4.495220 5.597535 6.156707 5.787766 38 H 2.895619 4.209094 5.213413 5.190596 4.190597 39 C 5.320266 6.621843 7.420621 7.091984 5.895907 40 O 5.805331 7.044639 7.675722 7.201831 5.999296 41 O 5.903996 7.159746 8.123192 7.988906 6.883832 42 C 7.005915 8.188395 9.118941 8.988779 7.925297 43 H 7.502595 8.636957 9.667481 9.669116 8.667604 44 H 7.790218 9.020536 9.883832 9.632384 8.491165 45 H 6.829514 7.923093 8.781015 8.653050 7.664330 46 H 4.965698 6.318757 7.252791 7.036701 5.848581 26 27 28 29 30 26 H 0.000000 27 H 2.377452 0.000000 28 H 4.229904 2.476482 0.000000 29 H 4.909025 4.264140 2.473422 0.000000 30 H 4.313450 4.903153 4.230892 2.387980 0.000000 31 C 4.823119 6.146381 6.087667 4.561362 2.474115 32 O 4.689294 5.931576 6.013621 4.807608 3.145120 33 O 5.956217 7.036162 6.544752 4.587657 2.589005 34 C 6.881110 7.715076 6.978660 4.977238 3.508931 35 H 7.750462 8.476428 7.506349 5.297566 3.983762 36 H 7.311475 8.322950 7.796974 5.951447 4.401626 37 H 6.590497 7.138041 6.250934 4.365531 3.366876 38 H 4.738034 6.210264 6.236924 4.674233 2.321874 39 C 6.020682 7.949911 8.469048 7.184901 4.953102 40 O 5.962084 7.949631 8.709755 7.698681 5.624038 41 O 7.150112 8.919098 9.129955 7.544614 5.314486 42 C 8.151389 9.879504 10.088152 8.537243 6.444906 43 H 8.988511 10.607793 10.600382 8.859813 6.817128 44 H 8.592601 10.474192 10.884234 9.445600 7.293090 45 H 7.890895 9.501309 9.708010 8.280935 6.363041 46 H 6.099955 7.976366 8.310599 6.802014 4.415251 31 32 33 34 35 31 C 0.000000 32 O 1.209335 0.000000 33 O 1.359708 2.268793 0.000000 34 C 2.353460 2.665628 1.419949 0.000000 35 H 3.262342 3.742453 2.038450 1.103695 0.000000 36 H 2.677972 2.726280 2.078629 1.104867 1.800995 37 H 2.650621 2.621690 2.088773 1.105318 1.800365 38 H 2.156932 3.261937 2.437237 3.852130 4.332278 39 C 2.700828 2.981103 3.374662 4.158106 4.927328 40 O 3.329567 3.176126 4.228649 4.834231 5.723574 41 O 3.060949 3.480236 3.179810 3.709440 4.266414 42 C 4.067257 4.157564 4.139884 4.234556 4.764596 43 H 4.585549 4.786767 4.328417 4.220093 4.509980 44 H 4.904159 4.963752 5.115985 5.318275 5.855257 45 H 3.924103 3.701337 4.135221 4.005947 4.686353 46 H 3.043239 3.968845 3.293131 4.512672 4.967378 36 37 38 39 40 36 H 0.000000 37 H 1.810926 0.000000 38 H 4.395398 4.309872 0.000000 39 C 3.783595 4.821890 3.386042 0.000000 40 O 4.328698 5.328551 4.302763 1.208488 0.000000 41 O 3.186408 4.586714 3.806553 1.360753 2.267016 42 C 3.387900 5.054711 5.168736 2.352770 2.659525 43 H 3.351760 5.133643 5.618375 3.262267 3.735699 44 H 4.483949 6.120057 5.816901 2.689277 2.738402 45 H 3.043698 4.637692 5.425576 2.631923 2.592646 46 H 4.573441 5.301885 2.204036 2.150616 3.253291 41 42 43 44 45 41 O 0.000000 42 C 1.420257 0.000000 43 H 2.039632 1.103632 0.000000 44 H 2.078107 1.105688 1.801410 0.000000 45 H 2.085285 1.105099 1.800959 1.814439 0.000000 46 H 2.415682 3.808141 4.304983 4.167655 4.418354 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.788165 0.241861 -0.489681 2 6 0 0.773411 0.171127 -0.649743 3 6 0 1.459383 -1.088175 -0.113530 4 6 0 0.642824 -2.101590 0.269798 5 1 0 1.076498 -3.053075 0.588806 6 6 0 -0.744803 -2.102547 0.211136 7 6 0 -1.523508 -1.062344 -0.176826 8 6 0 -2.937335 -1.118138 -0.248506 9 6 0 -3.686096 -2.200698 0.195411 10 6 0 -5.053661 -2.240230 0.124674 11 6 0 -5.756971 -1.191301 -0.412821 12 6 0 -5.056149 -0.103315 -0.863958 13 6 0 -3.687463 -0.072018 -0.769908 14 1 0 -3.218373 0.835450 -1.158711 15 1 0 -5.598015 0.741535 -1.306362 16 1 0 -6.850895 -1.222182 -0.480684 17 1 0 -5.595092 -3.116163 0.500806 18 1 0 -3.223645 -3.080161 0.650241 19 1 0 -1.200089 -3.059382 0.481288 20 6 0 2.873035 -1.192140 -0.099224 21 6 0 3.682645 -0.285397 -0.770929 22 6 0 5.052841 -0.357544 -0.765149 23 6 0 5.689373 -1.356296 -0.075910 24 6 0 4.924946 -2.279309 0.592404 25 6 0 3.556830 -2.197228 0.571488 26 1 0 3.039297 -2.960666 1.159123 27 1 0 5.413488 -3.085025 1.153607 28 1 0 6.783972 -1.419824 -0.063702 29 1 0 5.644670 0.379515 -1.321551 30 1 0 3.261567 0.521903 -1.376257 31 6 0 1.399436 1.419946 -0.017128 32 8 0 1.686158 1.529150 1.152640 33 8 0 1.551422 2.414260 -0.932030 34 6 0 2.009071 3.657092 -0.419990 35 1 0 2.125464 4.339018 -1.279974 36 1 0 1.265931 4.077922 0.280992 37 1 0 2.984695 3.541738 0.086547 38 1 0 0.993050 0.182331 -1.736289 39 6 0 -1.227336 1.248528 0.587154 40 8 0 -1.385057 0.990763 1.757250 41 8 0 -1.474958 2.470540 0.042159 42 6 0 -1.997495 3.444429 0.934138 43 1 0 -2.069672 4.393000 0.374668 44 1 0 -3.005663 3.144884 1.275339 45 1 0 -1.324702 3.582354 1.799915 46 1 0 -1.151889 0.610822 -1.465354 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3699739 0.1374111 0.1077131 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2303.6518668050 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.50D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001558 -0.000489 -0.001292 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.24408276 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007319229 0.007548374 -0.010797379 2 6 0.002505218 0.006709741 0.013766642 3 6 0.001234403 -0.000974416 -0.044574133 4 6 0.009890113 -0.002762990 0.039856178 5 1 -0.005374317 -0.001374081 0.001570683 6 6 0.008344550 0.008666507 -0.039725291 7 6 0.004773455 -0.006912480 0.046423575 8 6 -0.004370241 0.002761279 -0.020845628 9 6 0.034474384 -0.001514689 0.007929120 10 6 0.022443796 0.003313084 -0.013156488 11 6 -0.001828978 0.005524750 -0.029222131 12 6 -0.021328589 0.002524051 -0.015643218 13 6 -0.034083751 -0.000153986 0.009889730 14 1 0.006344687 -0.000882259 0.002257666 15 1 0.004363805 -0.001411715 0.004812118 16 1 0.000242035 -0.001268543 0.006048503 17 1 -0.004146899 -0.000724565 0.004563874 18 1 -0.006401424 -0.000817094 0.003623933 19 1 -0.005759853 -0.000253659 -0.001794683 20 6 -0.002955002 -0.001361290 0.020879892 21 6 -0.032376856 0.009012483 -0.006522511 22 6 -0.020463817 0.002921687 0.016528229 23 6 0.001087273 -0.002577556 0.030651588 24 6 0.023236803 -0.004047231 0.010896047 25 6 0.032955429 -0.006870026 -0.010525744 26 1 -0.007095347 0.001144051 -0.003032485 27 1 -0.004857737 0.001275304 -0.003959269 28 1 -0.000369596 0.000283529 -0.006120421 29 1 0.004122164 -0.000587448 -0.005059790 30 1 0.005768589 -0.001945392 -0.002627596 31 6 -0.004069528 0.000365013 0.001108343 32 8 -0.003277087 0.001868472 -0.000836122 33 8 0.007368991 0.007085465 -0.002611612 34 6 -0.011341743 -0.011091408 0.005092810 35 1 0.008091036 -0.000682435 -0.002158983 36 1 0.001433503 0.003002375 0.006669882 37 1 -0.001170081 0.001813642 -0.007573191 38 1 -0.001328165 -0.007792521 -0.003825702 39 6 0.000612352 -0.003083209 -0.004958340 40 8 -0.003703198 0.002556827 0.000565354 41 8 0.002910809 0.007977706 0.005294829 42 6 -0.007101467 -0.014364254 -0.006146387 43 1 0.007790087 0.002200525 0.001388975 44 1 -0.001413884 -0.001999911 0.007520915 45 1 0.000157426 0.005524525 -0.005917078 46 1 0.001985880 -0.008626228 0.000295299 ------------------------------------------------------------------- Cartesian Forces: Max 0.046423575 RMS 0.012179240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040998122 RMS 0.007620719 Search for a local minimum. Step number 2 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.91D-02 DEPred=-6.22D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 5.0454D-01 9.1759D-01 Trust test= 9.50D-01 RLast= 3.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00318 0.00366 0.00774 0.00777 Eigenvalues --- 0.01174 0.01522 0.01541 0.01657 0.01784 Eigenvalues --- 0.02161 0.02173 0.02559 0.02571 0.02640 Eigenvalues --- 0.02664 0.02670 0.02731 0.02734 0.02766 Eigenvalues --- 0.02769 0.02778 0.02781 0.02817 0.02827 Eigenvalues --- 0.02828 0.02829 0.02869 0.02870 0.02875 Eigenvalues --- 0.02878 0.02889 0.02891 0.02905 0.02906 Eigenvalues --- 0.03702 0.03827 0.04974 0.05480 0.06431 Eigenvalues --- 0.06785 0.10213 0.10252 0.10638 0.10655 Eigenvalues --- 0.14937 0.15857 0.15959 0.15990 0.15992 Eigenvalues --- 0.15995 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16051 0.17744 Eigenvalues --- 0.19078 0.21995 0.21999 0.22000 0.22001 Eigenvalues --- 0.22517 0.22661 0.23315 0.23450 0.24925 Eigenvalues --- 0.24951 0.24981 0.24988 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25140 0.26661 Eigenvalues --- 0.29035 0.29070 0.29354 0.29630 0.31666 Eigenvalues --- 0.31877 0.31924 0.31946 0.32009 0.32034 Eigenvalues --- 0.32044 0.32071 0.33039 0.33120 0.33130 Eigenvalues --- 0.33169 0.33191 0.33230 0.33634 0.33647 Eigenvalues --- 0.33686 0.33753 0.33816 0.33842 0.43458 Eigenvalues --- 0.43727 0.49581 0.49594 0.50001 0.50030 Eigenvalues --- 0.51943 0.52048 0.52177 0.52227 0.53010 Eigenvalues --- 0.53470 0.54909 0.54936 0.55253 0.56316 Eigenvalues --- 0.56468 0.56551 0.57409 0.57431 0.63980 Eigenvalues --- 0.99022 0.99114 RFO step: Lambda=-1.29057635D-02 EMin= 3.12717652D-03 Quartic linear search produced a step of 0.85745. Iteration 1 RMS(Cart)= 0.18022271 RMS(Int)= 0.00453664 Iteration 2 RMS(Cart)= 0.01089787 RMS(Int)= 0.00038976 Iteration 3 RMS(Cart)= 0.00004424 RMS(Int)= 0.00038919 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96942 0.00916 0.02677 0.00112 0.02753 2.99695 R2 2.89045 0.00215 0.00745 -0.00456 0.00248 2.89293 R3 2.90663 0.00212 0.00625 0.00237 0.00863 2.91526 R4 2.08758 -0.00732 -0.01721 -0.01188 -0.02909 2.05849 R5 2.89315 0.00321 0.01112 -0.00552 0.00553 2.89868 R6 2.89792 -0.00028 -0.00057 -0.00077 -0.00134 2.89658 R7 2.09491 -0.00718 -0.01643 -0.01280 -0.02923 2.06569 R8 2.56385 0.00147 0.01646 -0.01755 -0.00070 2.56315 R9 2.67877 0.04100 0.08746 0.00365 0.09111 2.76987 R10 2.06592 -0.00437 -0.01090 -0.00507 -0.01596 2.04995 R11 2.62458 0.03913 0.07431 0.01489 0.08966 2.71424 R12 2.56260 0.00116 0.01597 -0.01725 -0.00119 2.56141 R13 2.06647 -0.00448 -0.01099 -0.00547 -0.01647 2.05000 R14 2.67726 0.04038 0.08469 0.00631 0.09100 2.76826 R15 2.62505 0.02393 0.05736 -0.01075 0.04665 2.67170 R16 2.62456 0.02452 0.05834 -0.01044 0.04795 2.67251 R17 2.58886 0.02091 0.04464 -0.00334 0.04129 2.63015 R18 2.06507 -0.00426 -0.00964 -0.00647 -0.01611 2.04896 R19 2.59368 0.02655 0.05568 -0.00364 0.05199 2.64566 R20 2.07171 -0.00590 -0.01256 -0.01075 -0.02331 2.04840 R21 2.58995 0.02496 0.05235 -0.00328 0.04902 2.63898 R22 2.07201 -0.00618 -0.01311 -0.01139 -0.02450 2.04752 R23 2.59321 0.02235 0.04698 -0.00196 0.04504 2.63825 R24 2.07277 -0.00624 -0.01331 -0.01145 -0.02476 2.04802 R25 2.06553 -0.00467 -0.00885 -0.00991 -0.01875 2.04677 R26 2.62450 0.02413 0.05804 -0.01128 0.04681 2.67131 R27 2.62368 0.02398 0.05746 -0.01102 0.04647 2.67015 R28 2.59290 0.02218 0.04690 -0.00241 0.04451 2.63741 R29 2.06617 -0.00472 -0.00953 -0.00911 -0.01865 2.04753 R30 2.58950 0.02526 0.05225 -0.00219 0.05003 2.63953 R31 2.07276 -0.00628 -0.01348 -0.01136 -0.02485 2.04792 R32 2.59309 0.02621 0.05465 -0.00294 0.05167 2.64476 R33 2.07210 -0.00613 -0.01285 -0.01153 -0.02439 2.04772 R34 2.59032 0.02084 0.04481 -0.00365 0.04115 2.63146 R35 2.07250 -0.00622 -0.01345 -0.01108 -0.02453 2.04798 R36 2.06663 -0.00474 -0.01095 -0.00697 -0.01792 2.04872 R37 2.28531 -0.00297 -0.00398 0.00054 -0.00345 2.28187 R38 2.56948 -0.00422 -0.00779 -0.00233 -0.01012 2.55936 R39 2.68332 0.00751 0.01148 0.01252 0.02401 2.70732 R40 2.08568 -0.00787 -0.01910 -0.01183 -0.03093 2.05475 R41 2.08790 -0.00708 -0.01690 -0.01108 -0.02799 2.05991 R42 2.08875 -0.00751 -0.01795 -0.01184 -0.02979 2.05896 R43 2.28371 -0.00434 -0.00566 0.00055 -0.00511 2.27860 R44 2.57145 -0.00268 -0.00460 -0.00201 -0.00660 2.56485 R45 2.68390 0.00871 0.01436 0.01268 0.02705 2.71095 R46 2.08556 -0.00763 -0.01844 -0.01154 -0.02998 2.05558 R47 2.08945 -0.00738 -0.01762 -0.01171 -0.02933 2.06012 R48 2.08833 -0.00758 -0.01798 -0.01215 -0.03012 2.05821 A1 2.04903 -0.00071 0.00074 -0.03040 -0.03034 2.01870 A2 1.96549 0.00014 0.00425 -0.00326 0.00136 1.96684 A3 1.82582 0.00019 0.00045 0.00628 0.00706 1.83289 A4 1.85208 0.00110 -0.00012 0.01874 0.01856 1.87064 A5 1.88299 0.00080 0.00197 0.02640 0.02897 1.91195 A6 1.88150 -0.00168 -0.00832 -0.01683 -0.02548 1.85602 A7 2.03378 0.00169 0.00919 -0.01327 -0.00500 2.02879 A8 1.90394 -0.00104 0.00005 -0.00248 -0.00307 1.90087 A9 1.87159 -0.00115 -0.00511 -0.01404 -0.01953 1.85205 A10 1.92031 0.00124 0.00111 0.03409 0.03590 1.95621 A11 1.83674 0.00167 0.00631 0.03833 0.04522 1.88196 A12 1.89148 -0.00276 -0.01323 -0.04697 -0.06111 1.83037 A13 2.03051 0.00488 -0.00076 0.02936 0.02754 2.05805 A14 2.10678 -0.00410 -0.01208 -0.00625 -0.01874 2.08804 A15 2.14429 -0.00085 0.01252 -0.02633 -0.01437 2.12992 A16 2.08725 -0.00066 -0.01107 -0.00313 -0.01437 2.07288 A17 2.20173 -0.00641 -0.00781 -0.02160 -0.02937 2.17236 A18 1.99112 0.00702 0.01862 0.02303 0.04139 2.03251 A19 2.19602 -0.00622 -0.00732 -0.01882 -0.02620 2.16982 A20 1.98903 0.00728 0.01938 0.02420 0.04361 2.03263 A21 2.09761 -0.00106 -0.01209 -0.00539 -0.01745 2.08017 A22 2.02251 0.00649 0.00476 0.03532 0.03916 2.06167 A23 2.09786 -0.00626 -0.01909 -0.00991 -0.02856 2.06930 A24 2.16195 -0.00022 0.01440 -0.02520 -0.01035 2.15160 A25 2.15608 -0.00618 -0.00516 -0.03451 -0.03976 2.11632 A26 2.12742 -0.00047 -0.00489 0.00517 0.00019 2.12762 A27 1.99967 0.00666 0.01006 0.02943 0.03954 2.03921 A28 2.14607 -0.00384 -0.00797 -0.01626 -0.02421 2.12185 A29 2.13186 -0.00433 -0.01242 -0.02764 -0.04008 2.09178 A30 2.00502 0.00817 0.02039 0.04405 0.06442 2.06945 A31 2.10563 -0.00003 0.00111 -0.00116 -0.00012 2.10550 A32 2.09249 -0.00198 -0.00739 -0.00788 -0.01524 2.07725 A33 2.08507 0.00201 0.00628 0.00903 0.01533 2.10041 A34 2.06412 0.00151 0.00420 0.00647 0.01057 2.07469 A35 2.11058 -0.00096 -0.00244 -0.00475 -0.00714 2.10344 A36 2.10848 -0.00055 -0.00176 -0.00171 -0.00343 2.10505 A37 2.10082 0.00017 0.00010 0.00300 0.00307 2.10389 A38 2.08472 0.00221 0.00725 0.00928 0.01654 2.10126 A39 2.09763 -0.00238 -0.00735 -0.01226 -0.01960 2.07803 A40 2.14987 -0.00446 -0.00747 -0.02118 -0.02865 2.12121 A41 2.12598 -0.00282 -0.01142 -0.01462 -0.02613 2.09985 A42 2.00711 0.00729 0.01894 0.03617 0.05501 2.06212 A43 2.12772 0.00020 -0.00141 0.00403 0.00251 2.13023 A44 2.15211 -0.00605 -0.00504 -0.03362 -0.03877 2.11334 A45 2.00333 0.00584 0.00644 0.02950 0.03595 2.03928 A46 2.14810 -0.00394 -0.00547 -0.02091 -0.02632 2.12178 A47 2.12389 -0.00270 -0.01070 -0.01408 -0.02482 2.09908 A48 2.01057 0.00665 0.01618 0.03518 0.05133 2.06190 A49 2.09939 0.00039 0.00099 0.00322 0.00419 2.10358 A50 2.09595 -0.00211 -0.00646 -0.01085 -0.01731 2.07864 A51 2.08780 0.00173 0.00548 0.00768 0.01316 2.10096 A52 2.06742 0.00085 0.00200 0.00530 0.00722 2.07464 A53 2.10777 -0.00036 -0.00103 -0.00187 -0.00288 2.10489 A54 2.10798 -0.00049 -0.00096 -0.00339 -0.00433 2.10364 A55 2.10401 0.00020 0.00186 -0.00069 0.00113 2.10514 A56 2.08890 0.00144 0.00425 0.00705 0.01132 2.10022 A57 2.09025 -0.00164 -0.00611 -0.00637 -0.01246 2.07779 A58 2.14395 -0.00333 -0.00580 -0.01624 -0.02202 2.12193 A59 2.13160 -0.00473 -0.01401 -0.02817 -0.04222 2.08938 A60 2.00681 0.00806 0.01984 0.04477 0.06459 2.07139 A61 2.17652 0.00388 0.00991 0.01025 0.02014 2.19666 A62 1.94289 -0.00275 -0.00531 -0.00998 -0.01532 1.92757 A63 2.16315 -0.00113 -0.00456 0.00010 -0.00448 2.15867 A64 2.01911 -0.00150 -0.00377 -0.00405 -0.00782 2.01129 A65 1.86900 -0.00398 -0.01263 -0.01628 -0.02886 1.84014 A66 1.92344 0.00168 0.00855 0.00037 0.00897 1.93241 A67 1.93734 0.00044 0.00385 -0.00381 0.00006 1.93740 A68 1.90705 0.00177 0.00355 0.01452 0.01815 1.92520 A69 1.90549 0.00247 0.00559 0.01847 0.02408 1.92957 A70 1.92057 -0.00234 -0.00895 -0.01263 -0.02157 1.89900 A71 2.18404 0.00118 0.00339 0.00398 0.00501 2.18905 A72 1.93832 0.00081 0.00621 -0.00333 0.00054 1.93886 A73 2.15986 -0.00191 -0.00909 0.00409 -0.00732 2.15254 A74 2.01663 -0.00248 -0.00504 -0.00869 -0.01373 2.00290 A75 1.87031 -0.00418 -0.01267 -0.01793 -0.03050 1.83981 A76 1.92144 0.00179 0.00850 0.00117 0.00973 1.93117 A77 1.93224 0.00134 0.00762 -0.00125 0.00642 1.93866 A78 1.90673 0.00178 0.00316 0.01523 0.01849 1.92522 A79 1.90678 0.00244 0.00511 0.02005 0.02526 1.93204 A80 1.92534 -0.00313 -0.01176 -0.01668 -0.02842 1.89692 D1 -0.28127 -0.00134 -0.00664 -0.08002 -0.08620 -0.36747 D2 -2.46802 -0.00345 -0.01524 -0.11400 -0.12876 -2.59678 D3 1.77023 0.00099 0.00327 -0.04949 -0.04592 1.72431 D4 1.87746 -0.00026 -0.00239 -0.08229 -0.08445 1.79300 D5 -0.30929 -0.00237 -0.01099 -0.11626 -0.12701 -0.43631 D6 -2.35424 0.00207 0.00753 -0.05175 -0.04417 -2.39841 D7 -2.36721 -0.00208 -0.00991 -0.10026 -0.10997 -2.47718 D8 1.72923 -0.00419 -0.01851 -0.13424 -0.15253 1.57669 D9 -0.31572 0.00025 0.00001 -0.06973 -0.06969 -0.38541 D10 0.23428 0.00091 0.00354 0.06084 0.06442 0.29869 D11 -2.95028 0.00114 0.00562 0.06554 0.07111 -2.87917 D12 -1.98079 0.00029 -0.00265 0.07187 0.06953 -1.91126 D13 1.11785 0.00053 -0.00057 0.07656 0.07622 1.19406 D14 2.28971 0.00131 0.00607 0.06953 0.07545 2.36516 D15 -0.89484 0.00154 0.00814 0.07423 0.08214 -0.81270 D16 -1.56738 0.00004 -0.00012 0.01173 0.01211 -1.55527 D17 1.61993 -0.00181 -0.01042 -0.10094 -0.11106 1.50887 D18 0.69700 0.00008 0.00379 -0.01555 -0.01196 0.68504 D19 -2.39888 -0.00176 -0.00651 -0.12822 -0.13513 -2.53401 D20 2.71070 0.00075 0.00204 0.01613 0.01818 2.72888 D21 -0.38518 -0.00110 -0.00825 -0.09654 -0.10499 -0.49017 D22 0.16125 0.00087 0.00311 0.05529 0.05907 0.22032 D23 -3.03943 -0.00051 -0.00300 -0.00482 -0.00764 -3.04707 D24 2.33971 0.00185 0.01129 0.07077 0.08240 2.42211 D25 -0.86098 0.00047 0.00518 0.01065 0.01569 -0.84528 D26 -1.90926 0.00014 -0.00021 0.05323 0.05402 -1.85524 D27 1.17324 -0.00125 -0.00632 -0.00689 -0.01269 1.16055 D28 1.50231 0.00148 0.00693 -0.02359 -0.01730 1.48501 D29 -1.60240 0.00133 0.00602 -0.03443 -0.02910 -1.63150 D30 -0.74893 -0.00085 -0.00579 -0.02977 -0.03575 -0.78468 D31 2.42954 -0.00100 -0.00670 -0.04061 -0.04754 2.38200 D32 -2.74858 -0.00197 -0.00657 -0.06755 -0.07322 -2.82179 D33 0.42990 -0.00213 -0.00748 -0.07839 -0.08501 0.34489 D34 3.06052 -0.00045 -0.00218 -0.02239 -0.02451 3.03601 D35 0.00842 0.00006 0.00080 0.00120 0.00199 0.01041 D36 -0.02059 0.00108 0.00487 0.03834 0.04401 0.02342 D37 -3.07269 0.00159 0.00786 0.06193 0.07051 -3.00218 D38 -0.20087 -0.00176 -0.00694 -0.04752 -0.05470 -0.25557 D39 2.94638 -0.00115 -0.00486 -0.02601 -0.03165 2.91473 D40 2.87768 -0.00305 -0.01391 -0.10968 -0.12281 2.75487 D41 -0.25826 -0.00244 -0.01184 -0.08817 -0.09976 -0.35802 D42 -0.06247 -0.00077 -0.00274 -0.03022 -0.03325 -0.09571 D43 3.04418 -0.00080 -0.00373 -0.03057 -0.03477 3.00941 D44 -3.11883 0.00001 0.00128 -0.00673 -0.00492 -3.12375 D45 -0.01218 -0.00002 0.00029 -0.00707 -0.00645 -0.01862 D46 -0.06933 0.00010 -0.00004 -0.00620 -0.00642 -0.07575 D47 3.11698 0.00001 -0.00123 -0.01159 -0.01303 3.10395 D48 3.10920 -0.00001 0.00044 -0.00635 -0.00596 3.10324 D49 0.01233 -0.00010 -0.00075 -0.01174 -0.01257 -0.00025 D50 -2.98066 -0.00005 -0.00009 0.00135 0.00155 -2.97912 D51 0.15408 0.00041 0.00160 0.01696 0.01856 0.17264 D52 0.11438 0.00035 0.00181 0.00802 0.00984 0.12422 D53 -3.03406 0.00082 0.00350 0.02364 0.02685 -3.00721 D54 3.13749 0.00050 0.00201 0.01610 0.01807 -3.12763 D55 0.02018 0.00021 0.00106 0.00816 0.00938 0.02957 D56 0.00229 0.00008 0.00050 0.00159 0.00201 0.00429 D57 -3.11502 -0.00021 -0.00046 -0.00635 -0.00668 -3.12170 D58 3.13014 -0.00004 -0.00008 -0.00236 -0.00280 3.12734 D59 0.01288 -0.00072 -0.00284 -0.02234 -0.02500 -0.01212 D60 -0.01773 0.00034 0.00141 0.01173 0.01322 -0.00452 D61 -3.13499 -0.00034 -0.00135 -0.00825 -0.00898 3.13921 D62 0.01129 -0.00035 -0.00165 -0.01074 -0.01245 -0.00116 D63 -3.12939 -0.00013 -0.00051 -0.00450 -0.00507 -3.13445 D64 3.13021 -0.00022 -0.00115 -0.00418 -0.00519 3.12502 D65 -0.01046 -0.00001 -0.00002 0.00205 0.00219 -0.00827 D66 -0.00974 0.00019 0.00086 0.00679 0.00782 -0.00192 D67 3.13109 0.00032 0.00151 0.01043 0.01218 -3.13992 D68 3.13094 -0.00002 -0.00027 0.00057 0.00032 3.13126 D69 -0.01142 0.00010 0.00038 0.00421 0.00468 -0.00673 D70 -0.00516 0.00016 0.00083 0.00577 0.00685 0.00170 D71 3.13087 0.00021 0.00102 0.00773 0.00902 3.13989 D72 3.13720 0.00004 0.00018 0.00214 0.00249 3.13969 D73 -0.00996 0.00009 0.00038 0.00410 0.00465 -0.00531 D74 0.01975 -0.00052 -0.00221 -0.01593 -0.01814 0.00161 D75 3.13853 -0.00000 -0.00003 0.00221 0.00258 3.14111 D76 -3.11623 -0.00059 -0.00245 -0.01797 -0.02039 -3.13662 D77 0.00255 -0.00007 -0.00027 0.00017 0.00033 0.00288 D78 3.13302 0.00091 0.00357 0.02866 0.03253 -3.11763 D79 -0.04818 0.00114 0.00415 0.03558 0.03996 -0.00822 D80 -0.01377 0.00032 0.00164 0.00867 0.01019 -0.00359 D81 3.08820 0.00054 0.00223 0.01559 0.01761 3.10582 D82 -3.12737 -0.00097 -0.00388 -0.03187 -0.03557 3.12025 D83 -0.03160 -0.00054 -0.00265 -0.02045 -0.02330 -0.05490 D84 0.01951 -0.00038 -0.00193 -0.01170 -0.01359 0.00592 D85 3.11528 0.00004 -0.00070 -0.00028 -0.00132 3.11396 D86 -0.00010 -0.00011 -0.00054 -0.00160 -0.00191 -0.00201 D87 3.13078 0.00010 0.00039 0.00440 0.00487 3.13565 D88 -3.10445 -0.00014 -0.00056 -0.00717 -0.00763 -3.11208 D89 0.02644 0.00007 0.00037 -0.00116 -0.00085 0.02558 D90 0.00919 -0.00011 -0.00047 -0.00338 -0.00381 0.00538 D91 -3.13865 0.00019 0.00090 0.00438 0.00520 -3.13346 D92 -3.12174 -0.00030 -0.00131 -0.00925 -0.01049 -3.13223 D93 0.01360 -0.00000 0.00005 -0.00149 -0.00148 0.01212 D94 -0.00363 0.00006 0.00023 0.00050 0.00055 -0.00308 D95 -3.13765 0.00017 0.00082 0.00247 0.00308 -3.13457 D96 -3.13897 -0.00024 -0.00114 -0.00726 -0.00846 3.13576 D97 0.01020 -0.00013 -0.00055 -0.00530 -0.00592 0.00428 D98 -0.01148 0.00025 0.00111 0.00777 0.00879 -0.00269 D99 -3.11027 0.00015 0.00075 -0.00125 -0.00079 -3.11106 D100 3.12253 0.00016 0.00057 0.00586 0.00640 3.12893 D101 0.02375 0.00005 0.00021 -0.00315 -0.00319 0.02055 D102 3.04403 0.00112 0.00479 0.04253 0.04724 3.09127 D103 -0.06101 0.00084 0.00352 0.03153 0.03512 -0.02589 D104 3.09696 0.00008 -0.00012 0.00384 0.00377 3.10073 D105 -1.11370 0.00079 0.00152 0.01189 0.01334 -1.10036 D106 1.01855 -0.00073 -0.00139 -0.00644 -0.00781 1.01074 D107 3.05152 0.00267 0.01249 0.11996 0.13198 -3.09969 D108 -0.04511 0.00075 0.00187 0.00914 0.01148 -0.03363 D109 3.06519 0.00037 0.00116 0.01183 0.01300 3.07819 D110 -1.14618 0.00103 0.00230 0.02023 0.02247 -1.12372 D111 0.98731 -0.00081 -0.00174 -0.00087 -0.00254 0.98476 Item Value Threshold Converged? Maximum Force 0.040998 0.000450 NO RMS Force 0.007621 0.000300 NO Maximum Displacement 0.849277 0.001800 NO RMS Displacement 0.181359 0.001200 NO Predicted change in Energy=-1.746989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051432 -0.089435 -0.089533 2 6 0 0.045591 -0.072148 1.496281 3 6 0 1.417587 -0.125165 2.180171 4 6 0 2.517578 0.080403 1.413704 5 1 0 3.486360 0.144929 1.897507 6 6 0 2.486350 0.357101 0.004642 7 6 0 1.362153 0.342008 -0.752435 8 6 0 1.349631 0.672557 -2.179498 9 6 0 2.550935 0.887803 -2.893200 10 6 0 2.546133 1.218267 -4.245205 11 6 0 1.339771 1.346816 -4.943943 12 6 0 0.139657 1.135481 -4.261858 13 6 0 0.143231 0.803695 -2.905758 14 1 0 -0.809841 0.648812 -2.415062 15 1 0 -0.808494 1.230071 -4.778197 16 1 0 1.338322 1.602632 -5.996808 17 1 0 3.491896 1.367614 -4.753349 18 1 0 3.504804 0.781651 -2.388727 19 1 0 3.430999 0.625314 -0.456357 20 6 0 1.496163 -0.233309 3.639816 21 6 0 0.379393 0.010824 4.471367 22 6 0 0.472652 -0.067521 5.861700 23 6 0 1.684515 -0.395080 6.474141 24 6 0 2.804307 -0.636753 5.670155 25 6 0 2.712168 -0.555960 4.283048 26 1 0 3.591873 -0.777328 3.689363 27 1 0 3.754742 -0.899068 6.120003 28 1 0 1.756473 -0.463606 7.553180 29 1 0 -0.407687 0.132957 6.461068 30 1 0 -0.572205 0.295227 4.038285 31 6 0 -0.893134 -1.173454 2.001657 32 8 0 -0.599413 -2.333206 2.165327 33 8 0 -2.133782 -0.675115 2.217806 34 6 0 -3.113775 -1.634464 2.632245 35 1 0 -4.024481 -1.064262 2.798865 36 1 0 -3.272884 -2.383132 1.856097 37 1 0 -2.804717 -2.137903 3.547759 38 1 0 -0.437681 0.864018 1.787725 39 6 0 -0.320749 -1.469009 -0.671033 40 8 0 0.456901 -2.357896 -0.914037 41 8 0 -1.666198 -1.601718 -0.790640 42 6 0 -2.103183 -2.879496 -1.274708 43 1 0 -3.190001 -2.842311 -1.248540 44 1 0 -1.754690 -3.043933 -2.294503 45 1 0 -1.730301 -3.685594 -0.644285 46 1 0 -0.746514 0.591917 -0.382156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.585918 0.000000 3 C 2.649379 1.533913 0.000000 4 C 2.893171 2.478066 1.356359 0.000000 5 H 3.975170 3.470879 2.105391 1.084789 0.000000 6 C 2.477315 2.892498 2.471389 1.436312 2.151273 7 C 1.530873 2.638481 2.970101 2.468927 3.401953 8 C 2.575637 3.970700 4.432572 3.824375 4.633138 9 C 3.881116 5.144492 5.296195 4.382058 4.937384 10 C 5.020282 6.393946 6.660622 5.772244 6.306266 11 C 5.223785 6.720479 7.275011 6.588680 7.270338 12 C 4.349311 5.884163 6.687456 6.243372 7.079505 13 C 2.955881 4.489385 5.324794 4.981809 5.889129 14 H 2.587447 4.068187 5.164943 5.104336 6.108149 15 H 4.946124 6.464851 7.430409 7.122087 8.011762 16 H 6.278143 7.786041 8.357904 7.656600 8.310185 17 H 5.975865 7.280646 7.389509 6.374853 6.762312 18 H 4.239205 5.271472 5.104275 3.990595 4.333307 19 H 3.473744 3.969917 3.401225 2.151371 2.403021 20 C 4.001998 2.593236 1.465753 2.469266 2.672001 21 C 4.573774 2.994903 2.519110 3.731752 4.036828 22 C 5.966161 4.386262 3.801300 4.897783 4.984215 23 C 6.770686 5.250662 4.310717 5.150544 4.948115 24 C 6.407174 5.034930 3.790079 4.325957 3.912684 25 C 5.139710 3.887258 2.506714 2.945498 2.604117 26 H 5.223789 4.228830 2.725894 2.658653 2.018029 27 H 7.275186 5.985015 4.645804 4.963788 4.357916 28 H 7.839529 6.306059 5.394313 6.210345 5.945541 29 H 6.570435 4.989653 4.660936 5.834022 5.999153 30 H 4.192346 2.641670 2.754739 4.059720 4.591020 31 C 2.537790 1.532802 2.543660 3.681141 4.574817 32 O 3.246922 2.444594 2.990645 4.013238 4.786066 33 O 3.231408 2.373570 3.593895 4.780433 5.688679 34 C 4.451261 3.703085 4.797457 6.011468 6.875163 35 H 5.089813 4.387083 5.557048 6.784354 7.660765 36 H 4.483035 4.059851 5.215741 6.308261 7.216660 37 H 5.058033 4.074329 4.873321 6.148324 6.892916 38 H 2.161574 1.093114 2.138811 3.080178 3.990894 39 C 1.542688 2.604357 3.599596 3.847454 4.867882 40 O 2.447474 3.347156 3.934734 3.950958 4.831825 41 O 2.393493 3.240341 4.529421 5.019227 6.068424 42 C 3.719065 4.491860 5.649632 6.110645 7.103033 43 H 4.407778 5.067237 6.353644 6.943072 7.962098 44 H 4.105244 5.142233 6.213313 6.462550 7.430370 45 H 4.051504 4.559912 5.528418 6.038421 6.953213 46 H 1.089306 2.144047 3.429731 3.760459 4.828445 6 7 8 9 10 6 C 0.000000 7 C 1.355438 0.000000 8 C 2.482360 1.464899 0.000000 9 C 2.946745 2.508779 1.413801 0.000000 10 C 4.336632 3.790657 2.448788 1.391814 0.000000 11 C 5.175198 4.310323 2.845502 2.425522 1.400025 12 C 4.931112 3.800020 2.452460 2.783672 2.407957 13 C 3.762988 2.517087 1.414232 2.409205 2.782073 14 H 4.099382 2.752456 2.172412 3.403020 3.864747 15 H 5.873127 4.659091 3.423677 3.867315 3.396726 16 H 6.235922 5.393811 3.928998 3.407902 2.162096 17 H 4.966964 4.647040 3.420104 2.139107 1.083965 18 H 2.635471 2.731610 2.168052 1.084264 2.134525 19 H 1.084814 2.109039 2.702506 2.604154 3.935727 20 C 3.813600 4.431795 5.891220 6.711910 8.085979 21 C 4.950839 5.325749 6.753758 7.727971 9.062632 22 C 6.208093 6.686233 8.122664 9.048767 10.397217 23 C 6.562251 7.271218 8.725678 9.494396 10.874266 24 C 5.760805 6.654881 8.089958 8.701696 10.090694 25 C 4.380574 5.290082 6.717905 7.321815 8.712436 26 H 4.010770 5.094519 6.447739 6.869232 8.248232 27 H 6.370590 7.382083 8.782726 9.267140 10.648069 28 H 7.628021 8.353905 9.807212 10.563349 11.943791 29 H 7.078921 7.430387 8.833952 9.839998 11.159177 30 H 5.062496 5.166713 6.518946 7.625656 8.899002 31 C 4.213262 3.868845 5.091150 6.330088 7.521447 32 O 4.629066 4.417901 5.631242 6.774090 7.975108 33 O 5.225819 4.698770 5.769460 7.107157 8.201037 34 C 6.498618 5.949490 6.956810 8.305499 9.352644 35 H 7.226263 6.603420 7.528726 8.913263 9.899587 36 H 6.641200 5.976152 6.854991 8.195835 9.168256 37 H 6.839160 6.481082 7.613065 8.906394 10.031239 38 H 3.462125 3.156629 4.355456 5.553688 6.739798 39 C 3.416287 2.473574 3.106757 4.328875 5.311795 40 O 3.511957 2.852206 3.403234 4.340118 5.315121 41 O 4.659732 3.598673 4.024485 5.329417 6.134336 42 C 5.759870 4.760190 5.035637 6.202650 6.872529 43 H 6.635334 5.577465 5.816290 7.041093 7.640126 44 H 5.902501 4.853585 4.843793 5.861348 6.361499 45 H 5.877468 5.079030 5.553047 6.656017 7.436556 46 H 3.264377 2.155467 2.762383 4.155245 5.114390 11 12 13 14 15 11 C 0.000000 12 C 1.396486 0.000000 13 C 2.425054 1.396103 0.000000 14 H 3.391649 2.132850 1.083106 0.000000 15 H 2.157810 1.083764 2.143270 2.433572 0.000000 16 H 1.083499 2.159879 3.408979 4.284073 2.496524 17 H 2.160648 3.396020 3.865896 4.948656 4.302661 18 H 3.396456 3.867561 3.401174 4.316770 4.951282 19 H 5.003222 5.057177 4.103755 4.671381 6.084187 20 C 8.729385 8.133274 6.763899 6.538909 8.849625 21 C 9.557994 8.808606 7.423367 7.017421 9.404896 22 C 10.932254 10.200222 8.816794 8.406111 10.795021 23 C 11.555332 10.954035 9.580977 9.291364 11.639215 24 C 10.896719 10.434848 9.094091 8.949048 11.211842 25 C 9.520577 9.082632 7.754162 7.662942 9.883882 26 H 9.171582 8.876854 7.608441 7.659827 9.751536 27 H 11.544998 11.179949 9.869487 9.801973 12.005295 28 H 12.634451 12.031886 10.658235 10.353225 12.708676 29 H 11.601781 10.783588 9.406956 8.900197 11.299795 30 H 9.243479 8.372882 6.999294 6.467393 8.869054 31 C 7.718742 6.754958 5.391279 4.778597 7.193783 32 O 8.236791 7.340758 6.008958 5.469613 7.807252 33 O 8.212455 7.101608 5.798498 4.996905 7.370901 34 C 9.280125 8.110862 6.871840 5.999730 8.272516 35 H 9.723146 8.487209 7.307654 6.360311 8.545080 36 H 9.023837 7.839353 6.670904 5.788096 7.946213 37 H 10.071198 8.965182 7.680577 6.877538 9.200526 38 H 6.979096 6.083129 4.729680 4.224716 6.586564 39 C 5.379958 4.459749 3.220940 2.786756 4.938797 40 O 5.544771 4.848941 3.749799 3.591379 5.422773 41 O 5.914358 4.775220 3.678827 2.904648 4.965410 42 C 6.571067 5.483925 4.612222 3.927097 5.553305 43 H 7.191913 5.999128 5.210581 4.383363 5.891888 44 H 5.989482 4.992649 4.333587 3.813612 5.033004 45 H 7.296407 6.310812 5.364522 4.771789 6.488661 46 H 5.072707 4.016572 2.684225 2.034687 4.442550 16 17 18 19 20 16 H 0.000000 17 H 2.497861 0.000000 18 H 4.287880 2.436177 0.000000 19 H 6.002587 4.361061 1.940088 0.000000 20 C 9.811224 8.774458 6.434913 4.610798 0.000000 21 C 10.631843 9.829747 7.577813 5.828581 1.413596 22 C 12.006791 11.129003 8.830888 7.010684 2.451904 23 C 12.634686 11.507834 9.124066 7.219641 2.845180 24 C 11.970045 10.636714 8.212681 6.286470 2.448731 25 C 10.593508 9.271708 6.850551 4.937012 1.412982 26 H 10.225684 8.711495 6.275442 4.379530 2.165736 27 H 12.606137 11.110207 8.676737 6.758481 3.419904 28 H 13.713000 12.562472 10.170980 8.254845 3.928768 29 H 12.665195 11.937096 9.697796 7.926455 3.423194 30 H 10.298666 9.744729 7.626604 6.027969 2.171699 31 C 8.755655 8.444857 6.514581 5.289189 3.045681 32 O 9.266396 8.848896 6.876507 5.645378 3.312872 33 O 9.204538 9.187926 7.425360 6.309442 3.923494 34 C 10.235259 10.353471 8.651784 7.581565 4.922394 35 H 10.641233 10.929129 9.327842 8.308750 5.645812 36 H 9.940707 10.174237 8.600665 7.703262 5.526952 37 H 11.056904 10.992923 9.141975 7.909011 4.704627 38 H 8.018646 7.647276 5.743929 4.478791 2.893807 39 C 6.367996 6.264821 4.759285 4.302080 4.838547 40 O 6.503633 6.150685 4.617486 4.237249 5.131424 41 O 6.811695 7.150240 5.913848 5.572507 5.612665 42 C 7.364215 7.838609 6.789297 6.601558 6.641546 43 H 7.925230 8.640306 7.697632 7.515957 7.256930 44 H 6.698086 7.282468 6.504326 6.613133 7.326922 45 H 8.125964 8.348093 7.099696 6.727426 6.378233 46 H 6.073912 6.137845 4.704894 4.178305 4.678339 21 22 23 24 25 21 C 0.000000 22 C 1.395659 0.000000 23 C 2.424707 1.396778 0.000000 24 C 2.781484 2.407764 1.399548 0.000000 25 C 2.408017 2.783191 2.425458 1.392510 0.000000 26 H 3.398932 3.866835 3.396928 2.136249 1.084134 27 H 3.865085 3.395630 2.159921 1.083743 2.139880 28 H 3.408666 2.160135 1.083604 2.161879 3.408174 29 H 2.143203 1.083711 2.157847 3.396307 3.866765 30 H 1.083505 2.132641 3.391563 3.864249 3.401696 31 C 3.020150 4.241273 5.220465 5.236124 4.310945 32 O 3.430795 4.466075 5.247717 5.171758 4.313921 33 O 3.444575 4.521132 5.724876 6.025356 5.269028 34 C 4.276864 5.074165 6.270552 6.726665 6.150605 35 H 4.831892 5.531606 6.822617 7.420204 6.916908 36 H 5.090166 5.952811 7.060771 7.384384 6.711892 37 H 3.950776 4.514637 5.635099 6.182165 5.786122 38 H 2.932147 4.277119 5.296371 5.275989 4.261986 39 C 5.396701 6.728318 7.498528 7.118237 5.880065 40 O 5.883827 7.152390 7.742407 7.198905 5.944989 41 O 5.871409 7.154165 8.090754 7.915709 6.782773 42 C 6.894527 8.091381 8.975725 8.794571 7.712008 43 H 7.321084 8.465813 9.454609 9.416185 8.406036 44 H 7.724173 8.963467 9.784358 9.487610 8.331087 45 H 6.654637 7.763459 8.553387 8.350464 7.335444 46 H 5.016176 6.395855 7.341177 7.123793 5.919817 26 27 28 29 30 26 H 0.000000 27 H 2.439130 0.000000 28 H 4.289079 2.497339 0.000000 29 H 4.950500 4.302001 2.496434 0.000000 30 H 4.314124 4.947965 4.284046 2.433778 0.000000 31 C 4.808383 6.216012 6.192229 4.672121 2.531378 32 O 4.723380 6.054327 6.170458 4.957026 3.227596 33 O 5.912618 7.067674 6.606439 4.651629 2.587322 34 C 6.842360 7.738332 7.021810 5.010646 3.487153 35 H 7.673602 8.460116 7.508910 5.284531 3.911852 36 H 7.284528 8.352895 7.838097 5.978780 4.385114 37 H 6.541221 7.153855 6.296913 4.403399 3.338390 38 H 4.748426 6.281203 6.310101 4.730273 2.325218 39 C 5.899160 7.940569 8.541860 7.310316 5.035220 40 O 5.789433 7.904534 8.773311 7.832243 5.711709 41 O 6.956821 8.811202 9.090066 7.561760 5.302239 42 C 7.841860 9.639456 9.933029 8.473004 6.375786 43 H 8.639493 10.310240 10.372854 8.719606 6.681879 44 H 8.338458 10.283880 10.768621 9.411008 7.256202 45 H 7.454129 9.143632 9.472973 8.174146 6.254165 46 H 6.105219 8.047509 8.387409 6.866961 4.433814 31 32 33 34 35 31 C 0.000000 32 O 1.207512 0.000000 33 O 1.354353 2.259715 0.000000 34 C 2.354022 2.651088 1.432654 0.000000 35 H 3.233079 3.707112 2.015889 1.087327 0.000000 36 H 2.673522 2.691758 2.084637 1.090057 1.786933 37 H 2.640973 2.610100 2.087744 1.089556 1.789238 38 H 2.098689 3.223505 2.330378 3.757274 4.195927 39 C 2.749227 2.978159 3.501821 4.328974 5.091330 40 O 3.424437 3.255595 4.399072 5.084211 5.961704 41 O 2.928815 3.226584 3.182448 3.716543 4.328383 42 C 3.887076 3.793889 4.130119 4.223231 4.855971 43 H 4.315606 4.315648 4.222308 4.065119 4.498810 44 H 4.764238 4.661532 5.110376 5.301562 5.917216 45 H 3.743354 3.316893 4.173409 4.105700 4.897950 46 H 2.969949 3.881708 3.207754 4.432529 4.858693 36 37 38 39 40 36 H 0.000000 37 H 1.772297 0.000000 38 H 4.311269 4.208575 0.000000 39 C 3.992131 4.941227 3.391486 0.000000 40 O 4.646028 5.531200 4.298898 1.205782 0.000000 41 O 3.193315 4.517236 3.773205 1.357258 2.257118 42 C 3.378833 4.929330 5.115299 2.351801 2.637457 43 H 3.139503 4.863035 5.525490 3.232967 3.694109 44 H 4.468674 6.004620 5.802687 2.678101 2.695824 45 H 3.213701 4.595970 5.318318 2.626938 2.572820 46 H 4.499249 5.208872 2.208574 2.124181 3.229939 41 42 43 44 45 41 O 0.000000 42 C 1.434570 0.000000 43 H 2.017601 1.087768 0.000000 44 H 2.085526 1.090169 1.787402 0.000000 45 H 2.089991 1.089159 1.790802 1.770747 0.000000 46 H 2.413445 3.832481 4.302926 4.230000 4.397005 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835154 0.281408 -0.402640 2 6 0 0.734410 0.164836 -0.597617 3 6 0 1.399243 -1.087910 -0.013226 4 6 0 0.596396 -2.107220 0.381936 5 1 0 1.053273 -3.036900 0.704001 6 6 0 -0.836257 -2.100076 0.279722 7 6 0 -1.568248 -1.033576 -0.125220 8 6 0 -3.026125 -1.065651 -0.264845 9 6 0 -3.779430 -2.183635 0.161155 10 6 0 -5.163015 -2.227979 0.016680 11 6 0 -5.854951 -1.155648 -0.558994 12 6 0 -5.133516 -0.038180 -0.984403 13 6 0 -3.745680 0.007552 -0.839761 14 1 0 -3.224992 0.892941 -1.183400 15 1 0 -5.643949 0.805110 -1.434807 16 1 0 -6.932240 -1.191553 -0.669120 17 1 0 -5.700158 -3.103131 0.363910 18 1 0 -3.279314 -3.026077 0.625701 19 1 0 -1.342351 -3.030130 0.515710 20 6 0 2.859087 -1.215488 -0.045052 21 6 0 3.667314 -0.384494 -0.854046 22 6 0 5.054312 -0.533375 -0.898012 23 6 0 5.686910 -1.516509 -0.133645 24 6 0 4.905635 -2.353277 0.671440 25 6 0 3.521495 -2.206711 0.713375 26 1 0 2.949476 -2.852884 1.369576 27 1 0 5.372277 -3.119738 1.279126 28 1 0 6.764386 -1.628269 -0.161102 29 1 0 5.634730 0.122184 -1.536594 30 1 0 3.214390 0.372044 -1.483724 31 6 0 1.394392 1.454378 -0.096629 32 8 0 1.705450 1.692199 1.045636 33 8 0 1.560913 2.328170 -1.117916 34 6 0 2.112623 3.598461 -0.751206 35 1 0 2.215757 4.149020 -1.683154 36 1 0 1.444516 4.127310 -0.071371 37 1 0 3.081987 3.478544 -0.268417 38 1 0 0.906716 0.162520 -1.677063 39 6 0 -1.223937 1.265464 0.720022 40 8 0 -1.358764 0.980156 1.883779 41 8 0 -1.305353 2.535884 0.249326 42 6 0 -1.610061 3.525913 1.241791 43 1 0 -1.573194 4.479510 0.719743 44 1 0 -2.604189 3.360314 1.657430 45 1 0 -0.884232 3.503131 2.053530 46 1 0 -1.203512 0.715094 -1.331519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3538497 0.1347647 0.1066359 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2282.4641859433 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.36D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999918 0.005053 -0.002731 0.011446 Ang= 1.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26381468 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003646646 -0.001084496 -0.005306892 2 6 0.001881131 -0.002210198 0.001758865 3 6 -0.002774193 0.000398762 -0.012252546 4 6 -0.002092093 0.001013800 0.006269849 5 1 0.000727975 0.000026604 -0.000984747 6 6 -0.002542657 0.000471238 -0.006419622 7 6 -0.001255271 -0.000811987 0.012599455 8 6 -0.001125222 0.002604576 -0.008942327 9 6 -0.002279416 0.000154137 -0.002695014 10 6 -0.002556804 -0.000722944 0.002488696 11 6 -0.000792428 -0.001044307 0.004525108 12 6 0.003828207 -0.000069234 0.001399771 13 6 0.003770650 0.000213022 0.000125029 14 1 -0.000946427 -0.000517246 0.000083273 15 1 -0.001592993 0.000158875 -0.001502529 16 1 -0.000029259 0.000440155 -0.001877712 17 1 0.001420582 0.000505284 -0.001521379 18 1 0.000158818 -0.000190402 -0.001056617 19 1 0.000589516 0.000254276 0.001771251 20 6 -0.000448197 -0.001072951 0.009881703 21 6 0.003231554 0.000796243 -0.000558557 22 6 0.003800146 -0.000667077 -0.001768064 23 6 -0.000793485 0.000494962 -0.004546519 24 6 -0.002886975 0.001026183 -0.002118818 25 6 -0.002278331 -0.001378556 0.002195951 26 1 0.000248207 -0.000969491 0.000045839 27 1 0.001642706 -0.000490202 0.001466966 28 1 0.000119879 -0.000111978 0.001867802 29 1 -0.001515999 0.000315300 0.001606975 30 1 -0.001005902 -0.000408162 -0.000483304 31 6 -0.000190679 0.001199998 0.000245024 32 8 0.000260125 -0.002130032 -0.000147508 33 8 0.001565157 0.001276548 -0.000038956 34 6 -0.001583476 0.000001767 0.000207604 35 1 -0.002023209 0.001036815 0.000391784 36 1 0.000297168 -0.001120350 -0.002044781 37 1 0.001410369 -0.000636125 0.002056853 38 1 0.001378688 0.003603003 -0.000453818 39 6 0.000202759 -0.004773076 0.011835106 40 8 0.002087120 0.000989683 -0.005297322 41 8 0.001842658 0.004224424 -0.002205053 42 6 -0.001620525 -0.001212020 -0.000392552 43 1 -0.002197765 0.000030115 -0.000221631 44 1 0.001004376 0.000337662 -0.002200659 45 1 0.001331608 -0.000652876 0.002531732 46 1 -0.001914738 0.000700279 -0.000317710 ------------------------------------------------------------------- Cartesian Forces: Max 0.012599455 RMS 0.002874866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009088962 RMS 0.001524674 Search for a local minimum. Step number 3 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.97D-02 DEPred=-1.75D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 8.4853D-01 1.8706D+00 Trust test= 1.13D+00 RLast= 6.24D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00313 0.00318 0.00377 0.00763 0.00823 Eigenvalues --- 0.01177 0.01522 0.01540 0.01662 0.01792 Eigenvalues --- 0.02153 0.02164 0.02491 0.02559 0.02620 Eigenvalues --- 0.02667 0.02677 0.02726 0.02730 0.02770 Eigenvalues --- 0.02772 0.02781 0.02784 0.02820 0.02828 Eigenvalues --- 0.02830 0.02832 0.02869 0.02870 0.02875 Eigenvalues --- 0.02879 0.02889 0.02891 0.02905 0.02906 Eigenvalues --- 0.03555 0.03963 0.05037 0.05625 0.06375 Eigenvalues --- 0.06669 0.10218 0.10245 0.10737 0.10743 Eigenvalues --- 0.14849 0.15601 0.15925 0.15994 0.15994 Eigenvalues --- 0.15995 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16227 0.17593 Eigenvalues --- 0.19270 0.21986 0.22000 0.22001 0.22003 Eigenvalues --- 0.22223 0.22577 0.23251 0.23473 0.24795 Eigenvalues --- 0.24868 0.24958 0.24992 0.24994 0.24998 Eigenvalues --- 0.25000 0.25000 0.25045 0.25673 0.26657 Eigenvalues --- 0.29041 0.29071 0.29320 0.29465 0.31717 Eigenvalues --- 0.31921 0.31942 0.31981 0.32033 0.32043 Eigenvalues --- 0.32067 0.32334 0.33120 0.33130 0.33161 Eigenvalues --- 0.33190 0.33223 0.33477 0.33582 0.33648 Eigenvalues --- 0.33681 0.33765 0.33805 0.33868 0.42543 Eigenvalues --- 0.43672 0.47077 0.49932 0.49939 0.50025 Eigenvalues --- 0.50375 0.52053 0.52158 0.52230 0.52496 Eigenvalues --- 0.53364 0.54861 0.54917 0.55383 0.56332 Eigenvalues --- 0.56478 0.56554 0.57411 0.57434 0.62420 Eigenvalues --- 0.99048 0.99180 RFO step: Lambda=-6.11001099D-03 EMin= 3.13382256D-03 Quartic linear search produced a step of 0.00460. Iteration 1 RMS(Cart)= 0.13993276 RMS(Int)= 0.00317001 Iteration 2 RMS(Cart)= 0.00690671 RMS(Int)= 0.00137731 Iteration 3 RMS(Cart)= 0.00001558 RMS(Int)= 0.00137728 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00137728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99695 -0.00101 0.00013 -0.00173 -0.00206 2.99490 R2 2.89293 -0.00372 0.00001 -0.01238 -0.01252 2.88041 R3 2.91526 -0.00122 0.00004 -0.00297 -0.00293 2.91233 R4 2.05849 0.00193 -0.00013 0.00217 0.00203 2.06052 R5 2.89868 -0.00519 0.00003 -0.01655 -0.01677 2.88191 R6 2.89658 0.00065 -0.00001 0.00199 0.00199 2.89856 R7 2.06569 0.00236 -0.00013 0.00353 0.00339 2.06908 R8 2.56315 -0.00192 -0.00000 -0.00279 -0.00258 2.56057 R9 2.76987 0.00775 0.00042 0.02617 0.02659 2.79646 R10 2.04995 0.00021 -0.00007 -0.00140 -0.00148 2.04848 R11 2.71424 0.00381 0.00041 0.01881 0.01966 2.73390 R12 2.56141 -0.00197 -0.00001 -0.00304 -0.00276 2.55864 R13 2.05000 -0.00018 -0.00008 -0.00258 -0.00266 2.04734 R14 2.76826 0.00909 0.00042 0.02869 0.02911 2.79737 R15 2.67170 -0.00022 0.00021 0.00587 0.00608 2.67778 R16 2.67251 -0.00273 0.00022 0.00145 0.00167 2.67418 R17 2.63015 -0.00212 0.00019 0.00178 0.00197 2.63212 R18 2.04896 -0.00033 -0.00007 -0.00297 -0.00305 2.04591 R19 2.64566 -0.00237 0.00024 0.00266 0.00290 2.64856 R20 2.04840 0.00202 -0.00011 0.00297 0.00287 2.05127 R21 2.63898 -0.00331 0.00023 0.00060 0.00083 2.63981 R22 2.04752 0.00193 -0.00011 0.00256 0.00245 2.04997 R23 2.63825 -0.00147 0.00021 0.00322 0.00343 2.64168 R24 2.04802 0.00212 -0.00011 0.00311 0.00300 2.05101 R25 2.04677 0.00094 -0.00009 0.00037 0.00028 2.04706 R26 2.67131 -0.00300 0.00022 0.00080 0.00101 2.67232 R27 2.67015 -0.00082 0.00021 0.00472 0.00493 2.67508 R28 2.63741 -0.00141 0.00020 0.00328 0.00349 2.64090 R29 2.04753 0.00097 -0.00009 0.00045 0.00037 2.04790 R30 2.63953 -0.00275 0.00023 0.00173 0.00197 2.64149 R31 2.04792 0.00218 -0.00011 0.00326 0.00315 2.05106 R32 2.64476 -0.00224 0.00024 0.00286 0.00310 2.64786 R33 2.04772 0.00187 -0.00011 0.00242 0.00231 2.05002 R34 2.63146 -0.00208 0.00019 0.00181 0.00200 2.63346 R35 2.04798 0.00217 -0.00011 0.00327 0.00315 2.05113 R36 2.04872 0.00037 -0.00008 -0.00117 -0.00125 2.04746 R37 2.28187 0.00209 -0.00002 0.00161 0.00160 2.28347 R38 2.55936 0.00060 -0.00005 -0.00016 -0.00021 2.55915 R39 2.70732 0.00196 0.00011 0.00736 0.00747 2.71479 R40 2.05475 0.00230 -0.00014 0.00306 0.00291 2.05766 R41 2.05991 0.00218 -0.00013 0.00307 0.00295 2.06286 R42 2.05896 0.00242 -0.00014 0.00360 0.00346 2.06243 R43 2.27860 0.00168 -0.00002 0.00100 0.00098 2.27957 R44 2.56485 -0.00041 -0.00003 -0.00159 -0.00162 2.56322 R45 2.71095 0.00188 0.00012 0.00756 0.00768 2.71863 R46 2.05558 0.00219 -0.00014 0.00284 0.00271 2.05829 R47 2.06012 0.00233 -0.00013 0.00338 0.00324 2.06336 R48 2.05821 0.00240 -0.00014 0.00350 0.00336 2.06158 A1 2.01870 0.00093 -0.00014 -0.00801 -0.00928 2.00942 A2 1.96684 -0.00117 0.00001 -0.00537 -0.00504 1.96180 A3 1.83289 -0.00041 0.00003 -0.00191 -0.00151 1.83137 A4 1.87064 0.00010 0.00009 0.00280 0.00326 1.87389 A5 1.91195 -0.00039 0.00013 0.00532 0.00571 1.91766 A6 1.85602 0.00096 -0.00012 0.00889 0.00853 1.86455 A7 2.02879 0.00007 -0.00002 -0.01010 -0.01141 2.01738 A8 1.90087 0.00016 -0.00001 0.00142 0.00196 1.90282 A9 1.85205 -0.00003 -0.00009 0.00047 0.00062 1.85267 A10 1.95621 -0.00068 0.00016 0.00122 0.00187 1.95808 A11 1.88196 -0.00013 0.00021 0.00270 0.00316 1.88512 A12 1.83037 0.00072 -0.00028 0.00596 0.00543 1.83580 A13 2.05805 0.00060 0.00013 0.00244 0.00155 2.05960 A14 2.08804 -0.00265 -0.00009 -0.01161 -0.01124 2.07680 A15 2.12992 0.00204 -0.00007 0.00740 0.00778 2.13770 A16 2.07288 0.00156 -0.00007 0.00690 0.00699 2.07987 A17 2.17236 -0.00075 -0.00013 -0.00746 -0.00791 2.16445 A18 2.03251 -0.00081 0.00019 0.00018 0.00053 2.03304 A19 2.16982 -0.00098 -0.00012 -0.00831 -0.00868 2.16114 A20 2.03263 -0.00135 0.00020 -0.00290 -0.00261 2.03002 A21 2.08017 0.00234 -0.00008 0.01161 0.01162 2.09179 A22 2.06167 -0.00017 0.00018 0.00029 -0.00036 2.06131 A23 2.06930 -0.00372 -0.00013 -0.01632 -0.01611 2.05319 A24 2.15160 0.00389 -0.00005 0.01541 0.01570 2.16730 A25 2.11632 0.00424 -0.00018 0.01133 0.01114 2.12746 A26 2.12762 -0.00300 0.00000 -0.01174 -0.01175 2.11587 A27 2.03921 -0.00124 0.00018 0.00048 0.00065 2.03986 A28 2.12185 0.00041 -0.00011 -0.00072 -0.00084 2.12101 A29 2.09178 0.00075 -0.00018 -0.00033 -0.00051 2.09127 A30 2.06945 -0.00116 0.00030 0.00104 0.00134 2.07079 A31 2.10550 -0.00014 -0.00000 -0.00071 -0.00072 2.10479 A32 2.07725 0.00079 -0.00007 0.00273 0.00266 2.07991 A33 2.10041 -0.00065 0.00007 -0.00203 -0.00196 2.09845 A34 2.07469 0.00021 0.00005 0.00151 0.00155 2.07624 A35 2.10344 -0.00008 -0.00003 -0.00082 -0.00086 2.10258 A36 2.10505 -0.00013 -0.00002 -0.00070 -0.00072 2.10433 A37 2.10389 0.00007 0.00001 -0.00002 -0.00001 2.10388 A38 2.10126 -0.00058 0.00008 -0.00103 -0.00096 2.10030 A39 2.07803 0.00052 -0.00009 0.00107 0.00098 2.07901 A40 2.12121 0.00070 -0.00013 -0.00056 -0.00070 2.12051 A41 2.09985 -0.00007 -0.00012 -0.00298 -0.00310 2.09674 A42 2.06212 -0.00063 0.00025 0.00355 0.00380 2.06592 A43 2.13023 -0.00234 0.00001 -0.00883 -0.00881 2.12142 A44 2.11334 0.00233 -0.00018 0.00416 0.00399 2.11733 A45 2.03928 0.00001 0.00017 0.00477 0.00491 2.04419 A46 2.12178 -0.00014 -0.00012 -0.00378 -0.00393 2.11785 A47 2.09908 0.00000 -0.00011 -0.00310 -0.00320 2.09587 A48 2.06190 0.00013 0.00024 0.00695 0.00719 2.06909 A49 2.10358 0.00007 0.00002 0.00045 0.00046 2.10404 A50 2.07864 0.00046 -0.00008 0.00085 0.00077 2.07941 A51 2.10096 -0.00053 0.00006 -0.00129 -0.00123 2.09973 A52 2.07464 0.00045 0.00003 0.00246 0.00249 2.07713 A53 2.10489 -0.00023 -0.00001 -0.00119 -0.00121 2.10368 A54 2.10364 -0.00022 -0.00002 -0.00129 -0.00131 2.10233 A55 2.10514 -0.00035 0.00001 -0.00134 -0.00135 2.10379 A56 2.10022 -0.00047 0.00005 -0.00169 -0.00163 2.09859 A57 2.07779 0.00081 -0.00006 0.00300 0.00295 2.08074 A58 2.12193 -0.00004 -0.00010 -0.00249 -0.00261 2.11932 A59 2.08938 0.00035 -0.00019 -0.00334 -0.00353 2.08586 A60 2.07139 -0.00031 0.00030 0.00573 0.00604 2.07743 A61 2.19666 0.00039 0.00009 0.00405 0.00413 2.20079 A62 1.92757 -0.00051 -0.00007 -0.00380 -0.00388 1.92370 A63 2.15867 0.00012 -0.00002 -0.00009 -0.00011 2.15855 A64 2.01129 0.00002 -0.00004 -0.00088 -0.00092 2.01037 A65 1.84014 0.00080 -0.00013 0.00185 0.00171 1.84185 A66 1.93241 -0.00120 0.00004 -0.00630 -0.00628 1.92613 A67 1.93740 -0.00120 0.00000 -0.00740 -0.00742 1.92998 A68 1.92520 0.00040 0.00008 0.00522 0.00530 1.93050 A69 1.92957 0.00039 0.00011 0.00583 0.00594 1.93551 A70 1.89900 0.00079 -0.00010 0.00088 0.00075 1.89975 A71 2.18905 0.00055 0.00002 0.00868 -0.00333 2.18572 A72 1.93886 -0.00218 0.00000 -0.00192 -0.01398 1.92488 A73 2.15254 0.00192 -0.00003 0.01321 0.00090 2.15344 A74 2.00290 -0.00003 -0.00006 -0.00180 -0.00187 2.00104 A75 1.83981 0.00079 -0.00014 0.00140 0.00125 1.84105 A76 1.93117 -0.00069 0.00004 -0.00292 -0.00290 1.92827 A77 1.93866 -0.00241 0.00003 -0.01391 -0.01390 1.92476 A78 1.92522 0.00030 0.00008 0.00492 0.00500 1.93022 A79 1.93204 0.00069 0.00012 0.00720 0.00730 1.93934 A80 1.89692 0.00128 -0.00013 0.00329 0.00311 1.90003 D1 -0.36747 -0.00124 -0.00040 -0.10438 -0.10464 -0.47211 D2 -2.59678 -0.00050 -0.00059 -0.09909 -0.09970 -2.69648 D3 1.72431 -0.00139 -0.00021 -0.10682 -0.10715 1.61715 D4 1.79300 -0.00134 -0.00039 -0.11172 -0.11198 1.68103 D5 -0.43631 -0.00060 -0.00058 -0.10643 -0.10704 -0.54335 D6 -2.39841 -0.00149 -0.00020 -0.11416 -0.11449 -2.51290 D7 -2.47718 -0.00101 -0.00051 -0.10491 -0.10521 -2.58239 D8 1.57669 -0.00027 -0.00070 -0.09963 -0.10027 1.47642 D9 -0.38541 -0.00116 -0.00032 -0.10736 -0.10772 -0.49313 D10 0.29869 0.00042 0.00030 0.06354 0.06366 0.36235 D11 -2.87917 0.00018 0.00033 0.04545 0.04582 -2.83334 D12 -1.91126 0.00121 0.00032 0.07433 0.07451 -1.83675 D13 1.19406 0.00097 0.00035 0.05625 0.05668 1.25074 D14 2.36516 0.00022 0.00035 0.05968 0.05974 2.42490 D15 -0.81270 -0.00002 0.00038 0.04160 0.04191 -0.77080 D16 -1.55527 -0.00265 0.00006 -0.16680 -0.16563 -1.72091 D17 1.50887 0.00151 -0.00051 0.11652 0.11578 1.62464 D18 0.68504 -0.00220 -0.00005 -0.17897 -0.17881 0.50623 D19 -2.53401 0.00196 -0.00062 0.10435 0.10260 -2.43141 D20 2.72888 -0.00212 0.00008 -0.16704 -0.16626 2.56261 D21 -0.49017 0.00204 -0.00048 0.11628 0.11515 -0.37502 D22 0.22032 0.00083 0.00027 0.08218 0.08219 0.30251 D23 -3.04707 0.00091 -0.00004 0.06735 0.06718 -2.97989 D24 2.42211 0.00049 0.00038 0.07657 0.07684 2.49895 D25 -0.84528 0.00058 0.00007 0.06174 0.06184 -0.78345 D26 -1.85524 0.00092 0.00025 0.08604 0.08634 -1.76890 D27 1.16055 0.00101 -0.00006 0.07122 0.07134 1.23189 D28 1.48501 -0.00055 -0.00008 -0.04288 -0.04339 1.44162 D29 -1.63150 -0.00064 -0.00013 -0.04987 -0.05044 -1.68194 D30 -0.78468 -0.00024 -0.00016 -0.03149 -0.03122 -0.81590 D31 2.38200 -0.00032 -0.00022 -0.03849 -0.03827 2.34373 D32 -2.82179 -0.00017 -0.00034 -0.03882 -0.03916 -2.86095 D33 0.34489 -0.00025 -0.00039 -0.04582 -0.04621 0.29867 D34 3.03601 -0.00033 -0.00011 -0.02148 -0.02161 3.01440 D35 0.01041 -0.00027 0.00001 -0.01759 -0.01759 -0.00718 D36 0.02342 -0.00006 0.00020 -0.00481 -0.00457 0.01885 D37 -3.00218 -0.00000 0.00032 -0.00092 -0.00056 -3.00274 D38 -0.25557 -0.00194 -0.00025 -0.06229 -0.06253 -0.31809 D39 2.91473 -0.00217 -0.00015 -0.06661 -0.06674 2.84799 D40 2.75487 -0.00198 -0.00056 -0.07820 -0.07878 2.67608 D41 -0.35802 -0.00221 -0.00046 -0.08252 -0.08299 -0.44101 D42 -0.09571 -0.00046 -0.00015 -0.03015 -0.03022 -0.12593 D43 3.00941 -0.00013 -0.00016 -0.01698 -0.01717 2.99224 D44 -3.12375 -0.00055 -0.00002 -0.02677 -0.02671 3.13272 D45 -0.01862 -0.00022 -0.00003 -0.01360 -0.01367 -0.03229 D46 -0.07575 0.00035 -0.00003 0.00291 0.00275 -0.07299 D47 3.10395 0.00077 -0.00006 0.02263 0.02259 3.12654 D48 3.10324 0.00009 -0.00003 -0.01030 -0.01043 3.09281 D49 -0.00025 0.00051 -0.00006 0.00942 0.00940 0.00916 D50 -2.97912 0.00044 0.00001 0.01853 0.01854 -2.96058 D51 0.17264 0.00013 0.00009 0.01064 0.01073 0.18337 D52 0.12422 0.00009 0.00005 -0.00093 -0.00089 0.12333 D53 -3.00721 -0.00023 0.00012 -0.00882 -0.00870 -3.01591 D54 -3.12763 0.00001 0.00008 0.00176 0.00180 -3.12583 D55 0.02957 0.00008 0.00004 0.00268 0.00269 0.03225 D56 0.00429 0.00030 0.00001 0.00919 0.00921 0.01350 D57 -3.12170 0.00037 -0.00003 0.01011 0.01010 -3.11160 D58 3.12734 0.00009 -0.00001 0.00161 0.00154 3.12888 D59 -0.01212 -0.00008 -0.00011 -0.00532 -0.00546 -0.01758 D60 -0.00452 -0.00025 0.00006 -0.00601 -0.00595 -0.01047 D61 3.13921 -0.00041 -0.00004 -0.01295 -0.01296 3.12625 D62 -0.00116 -0.00014 -0.00006 -0.00552 -0.00559 -0.00675 D63 -3.13445 -0.00010 -0.00002 -0.00361 -0.00363 -3.13808 D64 3.12502 -0.00019 -0.00002 -0.00644 -0.00648 3.11854 D65 -0.00827 -0.00015 0.00001 -0.00453 -0.00452 -0.01279 D66 -0.00192 -0.00009 0.00004 -0.00170 -0.00166 -0.00358 D67 -3.13992 0.00006 0.00006 0.00320 0.00327 -3.13665 D68 3.13126 -0.00012 0.00000 -0.00362 -0.00362 3.12764 D69 -0.00673 0.00003 0.00002 0.00128 0.00131 -0.00543 D70 0.00170 0.00014 0.00003 0.00484 0.00488 0.00658 D71 3.13989 0.00024 0.00004 0.00769 0.00773 -3.13557 D72 3.13969 -0.00001 0.00001 -0.00006 -0.00004 3.13965 D73 -0.00531 0.00008 0.00002 0.00279 0.00281 -0.00250 D74 0.00161 0.00004 -0.00008 -0.00088 -0.00097 0.00064 D75 3.14111 0.00020 0.00001 0.00590 0.00591 -3.13616 D76 -3.13662 -0.00006 -0.00009 -0.00369 -0.00378 -3.14040 D77 0.00288 0.00011 0.00000 0.00309 0.00310 0.00598 D78 -3.11763 0.00021 0.00015 0.01070 0.01086 -3.10677 D79 -0.00822 0.00028 0.00018 0.01320 0.01339 0.00517 D80 -0.00359 0.00047 0.00005 0.01485 0.01490 0.01131 D81 3.10582 0.00054 0.00008 0.01735 0.01743 3.12325 D82 3.12025 -0.00028 -0.00016 -0.01105 -0.01121 3.10904 D83 -0.05490 -0.00044 -0.00011 -0.01439 -0.01448 -0.06938 D84 0.00592 -0.00045 -0.00006 -0.01494 -0.01502 -0.00910 D85 3.11396 -0.00061 -0.00001 -0.01827 -0.01830 3.09566 D86 -0.00201 -0.00017 -0.00001 -0.00511 -0.00510 -0.00711 D87 3.13565 -0.00010 0.00002 -0.00240 -0.00236 3.13329 D88 -3.11208 -0.00023 -0.00004 -0.00739 -0.00742 -3.11950 D89 0.02558 -0.00016 -0.00000 -0.00467 -0.00468 0.02091 D90 0.00538 -0.00016 -0.00002 -0.00514 -0.00516 0.00023 D91 -3.13346 0.00004 0.00002 0.00170 0.00172 -3.13174 D92 -3.13223 -0.00024 -0.00005 -0.00790 -0.00793 -3.14016 D93 0.01212 -0.00003 -0.00001 -0.00105 -0.00105 0.01106 D94 -0.00308 0.00018 0.00000 0.00506 0.00506 0.00198 D95 -3.13457 0.00024 0.00001 0.00761 0.00761 -3.12696 D96 3.13576 -0.00003 -0.00004 -0.00178 -0.00182 3.13395 D97 0.00428 0.00004 -0.00003 0.00077 0.00073 0.00501 D98 -0.00269 0.00014 0.00004 0.00531 0.00533 0.00264 D99 -3.11106 0.00029 -0.00000 0.00878 0.00877 -3.10229 D100 3.12893 0.00007 0.00003 0.00277 0.00278 3.13171 D101 0.02055 0.00021 -0.00001 0.00624 0.00622 0.02677 D102 3.09127 0.00005 0.00022 0.00776 0.00797 3.09923 D103 -0.02589 -0.00004 0.00016 0.00087 0.00104 -0.02485 D104 3.10073 0.00004 0.00002 0.00232 0.00234 3.10307 D105 -1.10036 0.00035 0.00006 0.00630 0.00634 -1.09402 D106 1.01074 -0.00026 -0.00004 -0.00180 -0.00180 1.00894 D107 -3.09969 -0.00077 0.00061 -0.08734 -0.08645 3.09704 D108 -0.03363 0.00322 0.00005 0.18876 0.18854 0.15491 D109 3.07819 0.00015 0.00006 0.01382 0.01389 3.09208 D110 -1.12372 0.00061 0.00010 0.01897 0.01905 -1.10467 D111 0.98476 0.00015 -0.00001 0.01186 0.01188 0.99664 Item Value Threshold Converged? Maximum Force 0.009089 0.000450 NO RMS Force 0.001525 0.000300 NO Maximum Displacement 0.663747 0.001800 NO RMS Displacement 0.138722 0.001200 NO Predicted change in Energy=-4.166116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082690 -0.126124 -0.086164 2 6 0 0.063814 -0.044063 1.496428 3 6 0 1.425888 -0.131443 2.176774 4 6 0 2.529378 0.089738 1.422189 5 1 0 3.497194 0.150579 1.906654 6 6 0 2.495173 0.395371 0.008538 7 6 0 1.370318 0.356067 -0.744063 8 6 0 1.323045 0.684866 -2.186615 9 6 0 2.499352 0.931474 -2.937232 10 6 0 2.444858 1.258424 -4.290075 11 6 0 1.213550 1.345373 -4.953915 12 6 0 0.040223 1.094624 -4.238493 13 6 0 0.092278 0.769830 -2.879826 14 1 0 -0.838733 0.577239 -2.360626 15 1 0 -0.925029 1.150213 -4.731627 16 1 0 1.173764 1.595686 -6.008687 17 1 0 3.370118 1.436421 -4.829041 18 1 0 3.468431 0.851780 -2.461135 19 1 0 3.435381 0.690052 -0.441955 20 6 0 1.484715 -0.271450 3.648782 21 6 0 0.376908 0.048702 4.467335 22 6 0 0.450445 -0.045832 5.859697 23 6 0 1.627865 -0.470702 6.481843 24 6 0 2.734745 -0.800589 5.688544 25 6 0 2.664597 -0.704591 4.300060 26 1 0 3.522657 -1.000853 3.708563 27 1 0 3.654568 -1.145746 6.149965 28 1 0 1.681686 -0.552693 7.562226 29 1 0 -0.419192 0.216231 6.453916 30 1 0 -0.544996 0.401567 4.020138 31 6 0 -0.922783 -1.085493 2.039344 32 8 0 -0.693811 -2.258702 2.216210 33 8 0 -2.124594 -0.510137 2.281399 34 6 0 -3.148848 -1.405126 2.743714 35 1 0 -4.022213 -0.780379 2.924160 36 1 0 -3.365771 -2.158739 1.984347 37 1 0 -2.834020 -1.908050 3.659728 38 1 0 -0.377525 0.926424 1.745830 39 6 0 -0.192529 -1.551428 -0.603725 40 8 0 0.650811 -2.339244 -0.954841 41 8 0 -1.515743 -1.713573 -0.853991 42 6 0 -1.870647 -2.997237 -1.397980 43 1 0 -2.955805 -2.983794 -1.490772 44 1 0 -1.403451 -3.140826 -2.374363 45 1 0 -1.543204 -3.794818 -0.729555 46 1 0 -0.753672 0.494201 -0.409627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.584831 0.000000 3 C 2.631558 1.525041 0.000000 4 C 2.882362 2.470307 1.354994 0.000000 5 H 3.963171 3.463273 2.107797 1.084009 0.000000 6 C 2.470020 2.884168 2.474298 1.446718 2.160281 7 C 1.524246 2.624282 2.961763 2.471234 3.404721 8 C 2.570618 3.960026 4.440281 3.851348 4.665537 9 C 3.884245 5.151783 5.332465 4.440043 5.006867 10 C 5.016939 6.391358 6.692546 5.831203 6.382333 11 C 5.209525 6.697713 7.285109 6.630440 7.328709 12 C 4.328263 5.846921 6.676747 6.264903 7.113698 13 C 2.933832 4.451386 5.306601 4.990923 5.906548 14 H 2.552825 4.009673 5.120423 5.088371 6.098522 15 H 4.921875 6.418160 7.409147 7.136315 8.038787 16 H 6.263493 7.761928 8.369487 7.702174 8.374920 17 H 5.978596 7.289379 7.437720 6.449673 6.858508 18 H 4.249709 5.296815 5.162258 4.067276 4.423809 19 H 3.468900 3.957741 3.401567 2.157835 2.410563 20 C 3.992070 2.589072 1.479821 2.485859 2.695031 21 C 4.566342 2.988799 2.525763 3.729305 4.037777 22 C 5.957764 4.380366 3.810871 4.902226 4.994778 23 C 6.756109 5.242388 4.323136 5.169808 4.981238 24 C 6.390270 5.027925 3.807018 4.363100 3.973505 25 C 5.122482 3.880813 2.524131 2.988541 2.674495 26 H 5.196006 4.215754 2.738374 2.720937 2.138533 27 H 7.258598 5.980186 4.667127 5.014413 4.439698 28 H 7.825383 6.298422 5.407955 6.231481 5.981317 29 H 6.568237 4.987758 4.671096 5.833381 6.001664 30 H 4.187381 2.634074 2.750722 4.037121 4.568272 31 C 2.539517 1.533854 2.538770 3.698576 4.591479 32 O 3.232920 2.448817 3.003316 4.066274 4.844066 33 O 3.259589 2.371188 3.572153 4.770487 5.672872 34 C 4.481841 3.705323 4.782458 6.018580 6.876828 35 H 5.132283 4.390467 5.537283 6.777637 7.644833 36 H 4.506708 4.058568 5.206433 6.334386 7.241496 37 H 5.070914 4.068385 4.847917 6.145224 6.884438 38 H 2.162373 1.094910 2.134735 3.042183 3.954902 39 C 1.541138 2.597789 3.516647 3.769155 4.776284 40 O 2.444435 3.408979 3.909238 3.883199 4.742285 41 O 2.380030 3.287360 4.510196 4.979551 6.018784 42 C 3.712099 4.565192 5.644359 6.069843 7.045784 43 H 4.401324 5.165606 6.386394 6.929586 7.937757 44 H 4.066066 5.169703 6.146087 6.349606 7.292240 45 H 4.064086 4.648189 5.539185 6.025421 6.922525 46 H 1.090382 2.142675 3.439677 3.781211 4.853153 6 7 8 9 10 6 C 0.000000 7 C 1.353976 0.000000 8 C 2.505272 1.480304 0.000000 9 C 2.994159 2.532943 1.417018 0.000000 10 C 4.384685 3.813540 2.451933 1.392856 0.000000 11 C 5.212581 4.327373 2.847141 2.427264 1.401557 12 C 4.955099 3.811254 2.454330 2.786972 2.410759 13 C 3.775814 2.523107 1.415114 2.413178 2.786065 14 H 4.094013 2.746288 2.171439 3.405990 3.868947 15 H 5.893787 4.669042 3.427458 3.872219 3.400414 16 H 6.276454 5.412167 3.931935 3.410600 2.164037 17 H 5.025086 4.674763 3.426041 2.142929 1.085483 18 H 2.693478 2.756110 2.169309 1.082651 2.134967 19 H 1.083407 2.113599 2.739677 2.675975 4.014002 20 C 3.836281 4.438914 5.915449 6.771418 8.141735 21 C 4.948544 5.314132 6.750920 7.753171 9.079211 22 C 6.213826 6.679621 8.126407 9.085104 10.425768 23 C 6.588321 7.277609 8.750452 9.562665 10.940364 24 C 5.809491 6.676672 8.137419 8.801106 10.192958 25 C 4.433484 5.314445 6.768109 7.421752 8.814313 26 H 4.085995 5.128321 6.514067 6.996259 8.381181 27 H 6.437108 7.416257 8.847921 9.392897 10.781367 28 H 7.656291 8.361652 9.833620 10.635317 12.014142 29 H 7.075910 7.418409 8.826878 9.860179 11.167913 30 H 5.033448 5.134988 6.487959 7.612743 8.873166 31 C 4.242588 3.883782 5.102611 6.367533 7.542976 32 O 4.699738 4.456553 5.667201 6.850655 8.034498 33 O 5.227627 4.702992 5.768656 7.119918 8.197070 34 C 6.525179 5.974049 6.976679 8.344760 9.373273 35 H 7.235990 6.620178 7.539148 8.934046 9.900753 36 H 6.691633 6.016561 6.889703 8.256574 9.209168 37 H 6.858370 6.495850 7.627852 8.945817 10.054475 38 H 3.398911 3.095130 4.291202 5.496137 6.671448 39 C 3.374705 2.469964 3.131056 4.342382 5.332940 40 O 3.436261 2.797646 3.333828 4.247891 5.223562 41 O 4.612922 3.553146 3.948052 5.239958 6.027089 42 C 5.705126 4.709152 4.937560 6.074616 6.715538 43 H 6.586337 5.516121 5.679069 6.868792 7.416176 44 H 5.777730 4.751835 4.701590 5.668537 6.150840 45 H 5.866084 5.071357 5.514161 6.599540 7.356439 46 H 3.277136 2.154591 2.739853 4.142724 5.086503 11 12 13 14 15 11 C 0.000000 12 C 1.396926 0.000000 13 C 2.427004 1.397919 0.000000 14 H 3.395150 2.136968 1.083255 0.000000 15 H 2.158940 1.085349 2.146805 2.440777 0.000000 16 H 1.084796 2.160918 3.411953 4.289024 2.496850 17 H 2.162097 3.399084 3.871436 4.954361 4.305774 18 H 3.397363 3.869184 3.403002 4.317075 4.954461 19 H 5.071860 5.109254 4.138347 4.686371 6.134020 20 C 8.757514 8.133992 6.756173 6.498590 8.835115 21 C 9.546794 8.774892 7.387950 6.955442 9.355707 22 C 10.929410 10.170662 8.784808 8.344094 10.747027 23 C 11.586473 10.949723 9.567538 9.239672 11.614066 24 C 10.962715 10.459366 9.103066 8.913882 11.215147 25 C 9.588740 9.112156 7.767979 7.634208 9.894295 26 H 9.266892 8.926033 7.636078 7.638531 9.779867 27 H 11.638746 11.225097 9.894264 9.776942 12.027185 28 H 12.667897 12.027677 10.644799 10.300109 12.682021 29 H 11.579267 10.738260 9.364123 8.831902 11.235860 30 H 9.193307 8.308296 6.939109 6.389936 8.791944 31 C 7.705758 6.715022 5.354512 4.704410 7.130528 32 O 8.248520 7.310731 5.979927 5.386185 7.742519 33 O 8.181436 7.054833 5.761170 4.938038 7.306042 34 C 9.265488 8.072803 6.845403 5.943122 8.207061 35 H 9.695159 8.445272 7.281376 6.317170 8.481203 36 H 9.021556 7.804415 6.647917 5.722787 7.874686 37 H 10.057954 8.925201 7.648531 6.811938 9.133020 38 H 6.898814 6.001243 4.652089 4.147002 6.504405 39 C 5.412270 4.501922 3.263432 2.834696 4.987483 40 O 5.466779 4.790265 3.699171 3.563825 5.378075 41 O 5.797894 4.664960 3.585670 2.824201 4.856570 42 C 6.404312 5.335097 4.498859 3.842969 5.404510 43 H 6.936755 5.758441 5.030902 4.233155 5.631803 44 H 5.799031 4.847495 4.217336 3.760732 4.919207 45 H 7.201838 6.223064 5.304194 4.719275 6.391561 46 H 5.024442 3.956134 2.625545 1.954617 4.374860 16 17 18 19 20 16 H 0.000000 17 H 2.498179 0.000000 18 H 4.289991 2.440994 0.000000 19 H 6.076479 4.450602 2.025916 0.000000 20 C 9.841220 8.851275 6.521339 4.632895 0.000000 21 C 10.619565 9.864465 7.629294 5.819511 1.414129 22 C 12.003179 11.179029 8.896639 7.011575 2.451278 23 C 12.668445 11.602097 9.225697 7.249375 2.843664 24 C 12.041761 10.771607 8.347807 6.347906 2.450141 25 C 10.666963 9.403307 6.984424 5.002583 1.415590 26 H 10.328808 8.879992 6.442077 4.482586 2.165366 27 H 12.708370 11.282158 8.841708 6.846284 3.424700 28 H 13.749298 12.662973 10.277780 8.287748 3.928478 29 H 12.639496 11.964650 9.746571 7.914244 3.425123 30 H 10.244871 9.731753 7.636569 5.986392 2.170388 31 C 8.738136 8.483146 6.579521 5.320056 3.008157 32 O 9.273245 8.933365 6.991202 5.728107 3.278324 33 O 9.167288 9.194526 7.458443 6.306380 3.867017 34 C 10.212462 10.388356 8.716218 7.608570 4.855335 35 H 10.603755 10.939510 9.368836 8.313158 5.577665 36 H 9.929334 10.233261 8.690906 7.762616 5.464377 37 H 11.037062 11.033405 9.208828 7.929648 4.618447 38 H 7.936431 7.585108 5.700483 4.402332 2.919601 39 C 6.401929 6.282753 4.756890 4.267567 4.747138 40 O 6.426392 6.054726 4.515588 4.146506 5.115126 41 O 6.689958 7.042381 5.831461 5.519132 5.599771 42 C 7.184845 7.674316 6.667157 6.531770 6.645162 43 H 7.644379 8.408308 7.544802 7.446101 7.313689 44 H 6.502684 7.054331 6.299497 6.467157 7.270014 45 H 8.019269 8.265130 7.050228 6.706942 6.383749 46 H 6.023102 6.117569 4.707728 4.193753 4.697583 21 22 23 24 25 21 C 0.000000 22 C 1.397504 0.000000 23 C 2.427533 1.397819 0.000000 24 C 2.787838 2.411841 1.401189 0.000000 25 C 2.414322 2.787275 2.426869 1.393566 0.000000 26 H 3.401917 3.870133 3.400350 2.140382 1.083470 27 H 3.873113 3.400069 2.161794 1.085411 2.144018 28 H 3.412107 2.161357 1.084826 2.163578 3.410413 29 H 2.146706 1.085376 2.159421 3.401034 3.872565 30 H 1.083700 2.138936 3.397377 3.871106 3.406380 31 C 2.978378 4.190675 5.159416 5.174490 4.257372 32 O 3.396780 4.413742 5.175205 5.092955 4.246951 33 O 3.368699 4.432903 5.632604 5.941900 5.200880 34 C 4.185146 4.950954 6.137079 6.607129 6.058804 35 H 4.735085 5.400149 6.684040 7.300596 6.827318 36 H 5.004565 5.834914 6.929165 7.265118 6.621360 37 H 3.845929 4.369833 5.471629 6.029404 5.665080 38 H 2.957390 4.307519 5.329481 5.311666 4.294043 39 C 5.347927 6.667539 7.395071 6.980354 5.738241 40 O 5.931045 7.192900 7.729835 7.130554 5.860154 41 O 5.916439 7.191722 8.077219 7.855250 6.712490 42 C 6.980771 8.171422 8.984129 8.732338 7.634941 43 H 7.470076 8.617631 9.533532 9.417607 8.385548 44 H 7.755746 8.989753 9.734003 9.360119 8.187317 45 H 6.742932 7.838863 8.550419 8.273949 7.249283 46 H 5.026075 6.406712 7.354937 7.143754 5.941617 26 27 28 29 30 26 H 0.000000 27 H 2.449252 0.000000 28 H 4.294269 2.497691 0.000000 29 H 4.955444 4.306145 2.496654 0.000000 30 H 4.313892 4.956479 4.291283 2.444064 0.000000 31 C 4.749252 6.152478 6.129385 4.629961 2.505517 32 O 4.646278 5.968375 6.093713 4.915166 3.217659 33 O 5.845429 6.983446 6.509740 4.565732 2.519831 34 C 6.753026 7.612903 6.875955 4.883177 3.416642 35 H 7.588739 8.335003 7.355131 5.141417 3.832649 36 H 7.194724 8.225794 7.692135 5.856607 4.319303 37 H 6.421273 6.991722 6.120301 4.260452 3.271675 38 H 4.772646 6.320449 6.344967 4.761532 2.340085 39 C 5.718529 7.783127 8.437590 7.279168 5.031752 40 O 5.637919 7.805463 8.763270 7.909806 5.804516 41 O 6.834497 8.724102 9.077660 7.637543 5.401231 42 C 7.690908 9.535591 9.943850 8.607285 6.531862 43 H 8.540235 10.269192 10.458171 8.932672 6.902376 44 H 8.114679 10.110789 10.721581 9.496162 7.360375 45 H 7.291507 9.020100 9.469156 8.303864 6.416045 46 H 6.122227 8.071570 8.401035 6.877307 4.435644 31 32 33 34 35 31 C 0.000000 32 O 1.208358 0.000000 33 O 1.354243 2.260281 0.000000 34 C 2.356623 2.652181 1.436607 0.000000 35 H 3.237663 3.710107 2.021665 1.088869 0.000000 36 H 2.668908 2.683863 2.084862 1.091616 1.792775 37 H 2.637247 2.605225 2.087400 1.091389 1.795690 38 H 2.105058 3.235170 2.324390 3.756612 4.193493 39 C 2.781399 2.950179 3.625066 4.468398 5.263741 40 O 3.607385 3.445295 4.639154 5.384171 6.270076 41 O 3.019515 3.224729 3.413155 3.963036 4.629003 42 C 4.045788 3.872047 4.448368 4.617602 5.312682 43 H 4.494267 4.402737 4.586847 4.523310 5.048157 44 H 4.892467 4.728117 5.395988 5.679241 6.364273 45 H 3.923284 3.429089 4.493660 4.511354 5.346209 46 H 2.919159 3.804875 3.182725 4.391796 4.839633 36 37 38 39 40 36 H 0.000000 37 H 1.775529 0.000000 38 H 4.301713 4.210893 0.000000 39 C 4.139615 5.028090 3.419706 0.000000 40 O 4.980395 5.798640 4.360698 1.206299 0.000000 41 O 3.417153 4.706308 3.876106 1.356400 2.257342 42 C 3.791914 5.262587 5.244814 2.353144 2.643308 43 H 3.595169 5.263051 5.693235 3.236390 3.702748 44 H 4.879912 6.322698 5.879714 2.669770 2.622512 45 H 3.655648 4.948929 5.456781 2.621632 2.642565 46 H 4.426314 5.163168 2.230313 2.130060 3.209087 41 42 43 44 45 41 O 0.000000 42 C 1.438636 0.000000 43 H 2.023049 1.089200 0.000000 44 H 2.088346 1.091885 1.793096 0.000000 45 H 2.085142 1.090939 1.797958 1.775565 0.000000 46 H 2.377494 3.796658 4.256138 4.182800 4.372802 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829492 0.275915 -0.355751 2 6 0 0.729049 0.144320 -0.611332 3 6 0 1.392915 -1.090612 -0.011354 4 6 0 0.598253 -2.124138 0.357898 5 1 0 1.054997 -3.054874 0.674429 6 6 0 -0.842418 -2.124641 0.225766 7 6 0 -1.565251 -1.042934 -0.149297 8 6 0 -3.037377 -1.039650 -0.304643 9 6 0 -3.832590 -2.149903 0.073398 10 6 0 -5.215425 -2.145739 -0.093332 11 6 0 -5.864982 -1.029322 -0.637440 12 6 0 -5.104169 0.082559 -1.006609 13 6 0 -3.715801 0.079237 -0.843511 14 1 0 -3.160996 0.962197 -1.136792 15 1 0 -5.584705 0.961236 -1.424931 16 1 0 -6.942583 -1.026513 -0.762148 17 1 0 -5.787834 -3.015804 0.212622 18 1 0 -3.365867 -3.020374 0.516776 19 1 0 -1.342547 -3.064944 0.424442 20 6 0 2.869481 -1.188064 -0.022609 21 6 0 3.657159 -0.389434 -0.883721 22 6 0 5.048610 -0.514091 -0.920337 23 6 0 5.701691 -1.432897 -0.093791 24 6 0 4.940330 -2.228286 0.772822 25 6 0 3.552478 -2.107586 0.809189 26 1 0 2.990813 -2.708318 1.514569 27 1 0 5.427854 -2.938589 1.433055 28 1 0 6.782544 -1.522974 -0.115915 29 1 0 5.617612 0.111648 -1.600579 30 1 0 3.182766 0.318389 -1.553307 31 6 0 1.418758 1.442791 -0.174317 32 8 0 1.743124 1.731957 0.953202 33 8 0 1.603216 2.256675 -1.240874 34 6 0 2.194568 3.531390 -0.942136 35 1 0 2.306219 4.033122 -1.902049 36 1 0 1.543362 4.106639 -0.281344 37 1 0 3.163054 3.400596 -0.456280 38 1 0 0.857084 0.103270 -1.697956 39 6 0 -1.152604 1.176888 0.852120 40 8 0 -1.411739 0.784883 1.963128 41 8 0 -1.358251 2.454129 0.444461 42 6 0 -1.724713 3.367326 1.493961 43 1 0 -1.800945 4.343401 1.016652 44 1 0 -2.681506 3.079316 1.934201 45 1 0 -0.963522 3.370363 2.275450 46 1 0 -1.217416 0.782303 -1.240069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3627484 0.1323423 0.1073933 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2280.0154844053 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.46D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 -0.006129 0.001301 0.000148 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26485353 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002085923 -0.004024850 0.009954196 2 6 -0.000251539 -0.000607062 -0.001544409 3 6 -0.000703649 -0.000218361 -0.001189100 4 6 -0.002255940 0.001831340 0.001312986 5 1 0.001366523 -0.000506938 0.000277105 6 6 -0.002698615 -0.000656997 -0.001276533 7 6 -0.000652536 0.001073750 0.001722868 8 6 -0.000110010 0.001239126 -0.003721342 9 6 -0.005472791 -0.000145602 -0.000296852 10 6 -0.003169150 -0.000811437 0.002140944 11 6 0.000067014 -0.001198776 0.004565465 12 6 0.003558584 -0.000170530 0.001984137 13 6 0.005105745 0.000906322 -0.001002408 14 1 -0.000655682 -0.000225869 -0.001161596 15 1 -0.000726446 0.000140628 -0.000829780 16 1 -0.000039438 0.000308893 -0.001003994 17 1 0.000581212 0.000261631 -0.000798861 18 1 0.001426028 -0.000090445 0.000389882 19 1 0.001360151 0.000851899 0.000008693 20 6 0.001306000 -0.001232631 0.004332329 21 6 0.005304379 0.000334152 0.000437317 22 6 0.003250756 -0.001017688 -0.002178271 23 6 -0.000293141 0.000243817 -0.004955660 24 6 -0.003320240 0.001287300 -0.001456645 25 6 -0.005141549 0.000519083 0.000432959 26 1 0.001021190 -0.000550511 -0.000832771 27 1 0.000647656 -0.000312325 0.000792048 28 1 0.000073893 0.000033770 0.001036541 29 1 -0.000608420 0.000218949 0.000939735 30 1 -0.000648338 0.000254920 0.000516230 31 6 -0.000865692 0.002985921 -0.000789381 32 8 0.000427276 -0.001529087 -0.001712524 33 8 -0.000171537 -0.000440119 -0.000542712 34 6 0.000087074 -0.000219662 -0.000172192 35 1 -0.000861746 0.000429975 0.000253230 36 1 -0.000133723 -0.000457899 -0.001053889 37 1 0.000338720 -0.000088993 0.001111449 38 1 0.001633590 0.002698632 -0.000159247 39 6 0.001894885 0.009612377 -0.021692182 40 8 0.000582381 -0.005684164 0.008014005 41 8 -0.001265389 -0.003081945 0.007396481 42 6 0.000149653 0.000448966 -0.000035448 43 1 -0.000948144 -0.000390068 0.000100526 44 1 0.000542739 0.000501429 -0.000834406 45 1 -0.000372531 -0.000880873 0.000994995 46 1 -0.001445128 -0.001640047 0.000526080 ------------------------------------------------------------------- Cartesian Forces: Max 0.021692182 RMS 0.002944439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519725 RMS 0.001695354 Search for a local minimum. Step number 4 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.04D-03 DEPred=-4.17D-03 R= 2.49D-01 Trust test= 2.49D-01 RLast= 6.07D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00316 0.00338 0.00759 0.01167 Eigenvalues --- 0.01521 0.01531 0.01674 0.01801 0.01928 Eigenvalues --- 0.02163 0.02247 0.02556 0.02615 0.02658 Eigenvalues --- 0.02669 0.02709 0.02730 0.02769 0.02773 Eigenvalues --- 0.02779 0.02782 0.02818 0.02828 0.02830 Eigenvalues --- 0.02830 0.02869 0.02870 0.02875 0.02878 Eigenvalues --- 0.02889 0.02891 0.02905 0.02906 0.03454 Eigenvalues --- 0.03902 0.04107 0.05157 0.05676 0.06303 Eigenvalues --- 0.06590 0.10305 0.10339 0.10747 0.10760 Eigenvalues --- 0.14720 0.15623 0.15658 0.15922 0.15995 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16052 0.17335 Eigenvalues --- 0.19332 0.21977 0.21998 0.22000 0.22001 Eigenvalues --- 0.22339 0.22599 0.23226 0.23413 0.24617 Eigenvalues --- 0.24697 0.24855 0.24926 0.24991 0.24996 Eigenvalues --- 0.24999 0.25000 0.25015 0.26233 0.28073 Eigenvalues --- 0.28975 0.29067 0.29314 0.29600 0.31323 Eigenvalues --- 0.31772 0.31922 0.31943 0.31996 0.32036 Eigenvalues --- 0.32061 0.32069 0.32925 0.33120 0.33130 Eigenvalues --- 0.33167 0.33191 0.33228 0.33642 0.33660 Eigenvalues --- 0.33697 0.33755 0.33816 0.33900 0.41915 Eigenvalues --- 0.43672 0.46206 0.49951 0.49966 0.50028 Eigenvalues --- 0.50369 0.52033 0.52159 0.52237 0.52463 Eigenvalues --- 0.53300 0.54888 0.54921 0.55021 0.56332 Eigenvalues --- 0.56479 0.56553 0.57410 0.57431 0.61146 Eigenvalues --- 0.98973 0.99080 RFO step: Lambda=-4.74990387D-03 EMin= 2.92840572D-03 Quartic linear search produced a step of -0.39684. Iteration 1 RMS(Cart)= 0.16948773 RMS(Int)= 0.00485426 Iteration 2 RMS(Cart)= 0.01364354 RMS(Int)= 0.00021322 Iteration 3 RMS(Cart)= 0.00005885 RMS(Int)= 0.00021167 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00021167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99490 -0.00359 0.00082 -0.01181 -0.01118 2.98372 R2 2.88041 -0.00004 0.00497 -0.01607 -0.01112 2.86929 R3 2.91233 0.00144 0.00116 -0.00200 -0.00084 2.91149 R4 2.06052 0.00002 -0.00081 0.00575 0.00495 2.06547 R5 2.88191 0.00009 0.00665 -0.02058 -0.01399 2.86791 R6 2.89856 -0.00073 -0.00079 0.00132 0.00053 2.89909 R7 2.06908 0.00170 -0.00135 0.01012 0.00877 2.07785 R8 2.56057 -0.00249 0.00102 -0.00480 -0.00371 2.55686 R9 2.79646 -0.00085 -0.01055 0.02196 0.01141 2.80787 R10 2.04848 0.00132 0.00059 0.00190 0.00249 2.05097 R11 2.73390 -0.00145 -0.00780 0.01289 0.00522 2.73912 R12 2.55864 -0.00232 0.00110 -0.00518 -0.00397 2.55467 R13 2.04734 0.00141 0.00105 0.00066 0.00172 2.04906 R14 2.79737 -0.00023 -0.01155 0.02561 0.01406 2.81143 R15 2.67778 -0.00452 -0.00241 -0.00155 -0.00396 2.67381 R16 2.67418 -0.00376 -0.00066 -0.00637 -0.00703 2.66715 R17 2.63212 -0.00322 -0.00078 -0.00486 -0.00564 2.62647 R18 2.04591 0.00145 0.00121 0.00023 0.00144 2.04736 R19 2.64856 -0.00387 -0.00115 -0.00538 -0.00653 2.64203 R20 2.05127 0.00093 -0.00114 0.00756 0.00642 2.05769 R21 2.63981 -0.00391 -0.00033 -0.00763 -0.00795 2.63185 R22 2.04997 0.00105 -0.00097 0.00736 0.00639 2.05636 R23 2.64168 -0.00302 -0.00136 -0.00329 -0.00465 2.63703 R24 2.05101 0.00103 -0.00119 0.00803 0.00684 2.05786 R25 2.04706 0.00005 -0.00011 0.00258 0.00247 2.04952 R26 2.67232 -0.00416 -0.00040 -0.00743 -0.00783 2.66449 R27 2.67508 -0.00477 -0.00196 -0.00317 -0.00512 2.66996 R28 2.64090 -0.00294 -0.00138 -0.00309 -0.00447 2.63643 R29 2.04790 0.00042 -0.00015 0.00321 0.00306 2.05096 R30 2.64149 -0.00374 -0.00078 -0.00621 -0.00699 2.63451 R31 2.05106 0.00105 -0.00125 0.00826 0.00701 2.05807 R32 2.64786 -0.00380 -0.00123 -0.00504 -0.00627 2.64159 R33 2.05002 0.00103 -0.00092 0.00716 0.00624 2.05627 R34 2.63346 -0.00291 -0.00079 -0.00452 -0.00532 2.62814 R35 2.05113 0.00099 -0.00125 0.00812 0.00687 2.05800 R36 2.04746 0.00141 0.00050 0.00257 0.00307 2.05053 R37 2.28347 0.00131 -0.00063 0.00302 0.00238 2.28585 R38 2.55915 0.00026 0.00008 0.00113 0.00121 2.56036 R39 2.71479 0.00066 -0.00296 0.00710 0.00414 2.71893 R40 2.05766 0.00098 -0.00116 0.00852 0.00736 2.06503 R41 2.06286 0.00108 -0.00117 0.00839 0.00722 2.07008 R42 2.06243 0.00107 -0.00137 0.00923 0.00785 2.07028 R43 2.27957 0.00179 -0.00039 0.00268 0.00229 2.28187 R44 2.56322 0.00085 0.00064 -0.00042 0.00023 2.56345 R45 2.71863 0.00035 -0.00305 0.00669 0.00364 2.72226 R46 2.05829 0.00093 -0.00107 0.00809 0.00701 2.06530 R47 2.06336 0.00091 -0.00129 0.00866 0.00737 2.07073 R48 2.06158 0.00114 -0.00133 0.00925 0.00792 2.06949 A1 2.00942 -0.00047 0.00368 -0.00892 -0.00573 2.00369 A2 1.96180 -0.00105 0.00200 -0.00883 -0.00672 1.95508 A3 1.83137 -0.00024 0.00060 -0.00721 -0.00641 1.82496 A4 1.87389 0.00186 -0.00129 0.00740 0.00638 1.88027 A5 1.91766 0.00017 -0.00226 0.00923 0.00697 1.92463 A6 1.86455 -0.00032 -0.00338 0.00992 0.00639 1.87094 A7 2.01738 0.00025 0.00453 -0.01787 -0.01395 2.00342 A8 1.90282 -0.00477 -0.00078 -0.01450 -0.01499 1.88783 A9 1.85267 0.00113 -0.00024 0.00895 0.00880 1.86147 A10 1.95808 0.00301 -0.00074 0.00411 0.00318 1.96125 A11 1.88512 -0.00091 -0.00126 0.00033 -0.00078 1.88435 A12 1.83580 0.00143 -0.00215 0.02385 0.02163 1.85743 A13 2.05960 -0.00051 -0.00062 -0.00338 -0.00435 2.05525 A14 2.07680 0.00551 0.00446 0.00005 0.00468 2.08148 A15 2.13770 -0.00495 -0.00309 0.00203 -0.00083 2.13687 A16 2.07987 0.00017 -0.00278 0.01069 0.00800 2.08787 A17 2.16445 0.00006 0.00314 -0.00674 -0.00377 2.16068 A18 2.03304 -0.00017 -0.00021 -0.00406 -0.00418 2.02886 A19 2.16114 0.00033 0.00344 -0.00811 -0.00483 2.15632 A20 2.03002 -0.00071 0.00104 -0.00924 -0.00815 2.02187 A21 2.09179 0.00039 -0.00461 0.01773 0.01317 2.10496 A22 2.06131 -0.00020 0.00014 -0.00817 -0.00834 2.05298 A23 2.05319 0.00479 0.00639 -0.00598 0.00051 2.05370 A24 2.16730 -0.00460 -0.00623 0.01280 0.00668 2.17398 A25 2.12746 -0.00365 -0.00442 0.01123 0.00680 2.13426 A26 2.11587 0.00404 0.00466 -0.00643 -0.00177 2.11410 A27 2.03986 -0.00039 -0.00026 -0.00478 -0.00504 2.03482 A28 2.12101 0.00059 0.00033 0.00298 0.00331 2.12433 A29 2.09127 -0.00001 0.00020 0.00412 0.00432 2.09559 A30 2.07079 -0.00057 -0.00053 -0.00712 -0.00765 2.06313 A31 2.10479 -0.00022 0.00028 -0.00138 -0.00110 2.10369 A32 2.07991 0.00053 -0.00106 0.00642 0.00536 2.08527 A33 2.09845 -0.00031 0.00078 -0.00505 -0.00427 2.09418 A34 2.07624 -0.00010 -0.00062 0.00050 -0.00012 2.07613 A35 2.10258 0.00005 0.00034 -0.00014 0.00020 2.10278 A36 2.10433 0.00005 0.00029 -0.00040 -0.00011 2.10422 A37 2.10388 0.00003 0.00000 -0.00025 -0.00025 2.10363 A38 2.10030 -0.00044 0.00038 -0.00433 -0.00395 2.09635 A39 2.07901 0.00041 -0.00039 0.00458 0.00419 2.08320 A40 2.12051 0.00009 0.00028 0.00279 0.00306 2.12357 A41 2.09674 0.00126 0.00123 0.00289 0.00412 2.10086 A42 2.06592 -0.00135 -0.00151 -0.00571 -0.00722 2.05870 A43 2.12142 0.00254 0.00350 -0.00602 -0.00252 2.11890 A44 2.11733 -0.00295 -0.00158 0.00375 0.00217 2.11950 A45 2.04419 0.00040 -0.00195 0.00230 0.00035 2.04454 A46 2.11785 -0.00025 0.00156 -0.00218 -0.00063 2.11722 A47 2.09587 0.00090 0.00127 0.00140 0.00267 2.09855 A48 2.06909 -0.00065 -0.00285 0.00080 -0.00205 2.06704 A49 2.10404 -0.00011 -0.00018 -0.00008 -0.00026 2.10378 A50 2.07941 0.00050 -0.00031 0.00428 0.00397 2.08339 A51 2.09973 -0.00039 0.00049 -0.00420 -0.00371 2.09602 A52 2.07713 0.00017 -0.00099 0.00267 0.00169 2.07882 A53 2.10368 -0.00010 0.00048 -0.00144 -0.00096 2.10273 A54 2.10233 -0.00007 0.00052 -0.00129 -0.00077 2.10157 A55 2.10379 -0.00036 0.00053 -0.00250 -0.00197 2.10182 A56 2.09859 -0.00025 0.00065 -0.00413 -0.00348 2.09511 A57 2.08074 0.00060 -0.00117 0.00661 0.00543 2.08617 A58 2.11932 0.00014 0.00104 -0.00035 0.00069 2.12001 A59 2.08586 -0.00014 0.00140 0.00005 0.00145 2.08731 A60 2.07743 -0.00000 -0.00240 0.00011 -0.00229 2.07514 A61 2.20079 -0.00193 -0.00164 -0.00136 -0.00346 2.19733 A62 1.92370 0.00211 0.00154 0.00095 0.00203 1.92573 A63 2.15855 -0.00020 0.00005 -0.00045 -0.00087 2.15769 A64 2.01037 -0.00021 0.00036 -0.00067 -0.00031 2.01007 A65 1.84185 0.00027 -0.00068 0.00587 0.00519 1.84704 A66 1.92613 -0.00045 0.00249 -0.00967 -0.00718 1.91895 A67 1.92998 -0.00024 0.00294 -0.00955 -0.00661 1.92338 A68 1.93050 0.00000 -0.00210 0.00421 0.00212 1.93261 A69 1.93551 -0.00016 -0.00236 0.00372 0.00137 1.93688 A70 1.89975 0.00054 -0.00030 0.00513 0.00483 1.90457 A71 2.18572 0.00235 0.00132 0.01030 0.01000 2.19572 A72 1.92488 -0.00013 0.00555 -0.00603 -0.00210 1.92278 A73 2.15344 -0.00038 -0.00036 0.01322 0.01124 2.16469 A74 2.00104 0.00085 0.00074 0.00100 0.00175 2.00278 A75 1.84105 0.00041 -0.00050 0.00585 0.00536 1.84641 A76 1.92827 -0.00088 0.00115 -0.00693 -0.00578 1.92250 A77 1.92476 0.00027 0.00552 -0.01650 -0.01099 1.91377 A78 1.93022 0.00019 -0.00198 0.00441 0.00243 1.93265 A79 1.93934 -0.00064 -0.00290 0.00353 0.00064 1.93997 A80 1.90003 0.00062 -0.00123 0.00911 0.00786 1.90790 D1 -0.47211 -0.00139 0.04153 -0.13624 -0.09471 -0.56682 D2 -2.69648 -0.00157 0.03957 -0.11497 -0.07560 -2.77208 D3 1.61715 -0.00159 0.04252 -0.14025 -0.09791 1.51924 D4 1.68103 -0.00011 0.04444 -0.14065 -0.09614 1.58488 D5 -0.54335 -0.00029 0.04248 -0.11938 -0.07703 -0.62037 D6 -2.51290 -0.00030 0.04543 -0.14466 -0.09934 -2.61224 D7 -2.58239 -0.00115 0.04175 -0.13743 -0.09557 -2.67796 D8 1.47642 -0.00133 0.03979 -0.11616 -0.07646 1.39996 D9 -0.49313 -0.00135 0.04275 -0.14145 -0.09877 -0.59190 D10 0.36235 0.00047 -0.02526 0.08168 0.05631 0.41866 D11 -2.83334 0.00023 -0.01818 0.05568 0.03746 -2.79588 D12 -1.83675 0.00071 -0.02957 0.09388 0.06422 -1.77253 D13 1.25074 0.00046 -0.02249 0.06787 0.04537 1.29611 D14 2.42490 -0.00002 -0.02371 0.07321 0.04930 2.47420 D15 -0.77080 -0.00027 -0.01663 0.04720 0.03045 -0.74034 D16 -1.72091 0.00408 0.06573 0.00087 0.06674 -1.65417 D17 1.62464 -0.00552 -0.04594 -0.09239 -0.13809 1.48655 D18 0.50623 0.00414 0.07096 -0.01133 0.05938 0.56561 D19 -2.43141 -0.00546 -0.04072 -0.10460 -0.14545 -2.57686 D20 2.56261 0.00511 0.06598 0.00826 0.07418 2.63679 D21 -0.37502 -0.00449 -0.04569 -0.08501 -0.13066 -0.50568 D22 0.30251 0.00148 -0.03262 0.10507 0.07220 0.37471 D23 -2.97989 0.00139 -0.02666 0.09523 0.06837 -2.91152 D24 2.49895 -0.00230 -0.03049 0.07329 0.04265 2.54160 D25 -0.78345 -0.00239 -0.02454 0.06345 0.03881 -0.74464 D26 -1.76890 0.00054 -0.03426 0.10472 0.07033 -1.69857 D27 1.23189 0.00046 -0.02831 0.09487 0.06650 1.29838 D28 1.44162 -0.00126 0.01722 -0.08907 -0.07196 1.36966 D29 -1.68194 0.00016 0.02002 -0.03675 -0.01688 -1.69882 D30 -0.81590 -0.00007 0.01239 -0.05672 -0.04408 -0.85998 D31 2.34373 0.00134 0.01519 -0.00440 0.01100 2.35473 D32 -2.86095 -0.00138 0.01554 -0.07349 -0.05804 -2.91899 D33 0.29867 0.00003 0.01834 -0.02116 -0.00295 0.29572 D34 3.01440 0.00014 0.00857 -0.02189 -0.01329 3.00111 D35 -0.00718 -0.00037 0.00698 -0.02051 -0.01361 -0.02079 D36 0.01885 -0.00068 0.00182 -0.01149 -0.00978 0.00907 D37 -3.00274 -0.00119 0.00022 -0.01011 -0.01010 -3.01284 D38 -0.31809 -0.00247 0.02481 -0.10535 -0.08055 -0.39865 D39 2.84799 -0.00213 0.02648 -0.10685 -0.08038 2.76761 D40 2.67608 -0.00213 0.03126 -0.11612 -0.08485 2.59124 D41 -0.44101 -0.00179 0.03293 -0.11762 -0.08467 -0.52569 D42 -0.12593 -0.00056 0.01199 -0.04231 -0.03021 -0.15614 D43 2.99224 -0.00015 0.00681 -0.02299 -0.01615 2.97608 D44 3.13272 -0.00108 0.01060 -0.04190 -0.03129 3.10143 D45 -0.03229 -0.00067 0.00542 -0.02258 -0.01723 -0.04953 D46 -0.07299 0.00054 -0.00109 0.00644 0.00543 -0.06756 D47 3.12654 0.00047 -0.00896 0.03498 0.02596 -3.13069 D48 3.09281 0.00013 0.00414 -0.01317 -0.00899 3.08382 D49 0.00916 0.00006 -0.00373 0.01537 0.01154 0.02070 D50 -2.96058 -0.00014 -0.00736 0.02067 0.01334 -2.94724 D51 0.18337 -0.00015 -0.00426 0.01005 0.00580 0.18917 D52 0.12333 -0.00023 0.00035 -0.00781 -0.00746 0.11586 D53 -3.01591 -0.00024 0.00345 -0.01844 -0.01501 -3.03092 D54 -3.12583 0.00005 -0.00071 0.00125 0.00053 -3.12530 D55 0.03225 0.00003 -0.00107 0.00274 0.00168 0.03393 D56 0.01350 0.00007 -0.00366 0.01143 0.00776 0.02126 D57 -3.11160 0.00005 -0.00401 0.01292 0.00891 -3.10269 D58 3.12888 -0.00007 -0.00061 0.00099 0.00038 3.12926 D59 -0.01758 -0.00024 0.00217 -0.00763 -0.00549 -0.02307 D60 -0.01047 -0.00007 0.00236 -0.00914 -0.00677 -0.01724 D61 3.12625 -0.00024 0.00514 -0.01777 -0.01263 3.11362 D62 -0.00675 -0.00001 0.00222 -0.00545 -0.00324 -0.00998 D63 -3.13808 -0.00005 0.00144 -0.00438 -0.00294 -3.14102 D64 3.11854 0.00001 0.00257 -0.00682 -0.00426 3.11429 D65 -0.01279 -0.00002 0.00179 -0.00575 -0.00396 -0.01675 D66 -0.00358 -0.00004 0.00066 -0.00331 -0.00266 -0.00624 D67 -3.13665 -0.00003 -0.00130 0.00213 0.00083 -3.13582 D68 3.12764 -0.00001 0.00143 -0.00433 -0.00289 3.12475 D69 -0.00543 0.00001 -0.00052 0.00112 0.00060 -0.00483 D70 0.00658 0.00004 -0.00194 0.00556 0.00362 0.01020 D71 -3.13557 0.00008 -0.00307 0.00920 0.00613 -3.12944 D72 3.13965 0.00003 0.00002 0.00012 0.00013 3.13978 D73 -0.00250 0.00007 -0.00111 0.00376 0.00264 0.00013 D74 0.00064 0.00002 0.00039 0.00086 0.00126 0.00190 D75 -3.13616 0.00018 -0.00235 0.00932 0.00696 -3.12920 D76 -3.14040 -0.00002 0.00150 -0.00273 -0.00123 3.14156 D77 0.00598 0.00014 -0.00123 0.00572 0.00447 0.01046 D78 -3.10677 0.00030 -0.00431 0.01364 0.00932 -3.09745 D79 0.00517 0.00020 -0.00532 0.01442 0.00909 0.01426 D80 0.01131 -0.00007 -0.00591 0.01510 0.00918 0.02049 D81 3.12325 -0.00017 -0.00692 0.01588 0.00896 3.13221 D82 3.10904 -0.00021 0.00445 -0.01333 -0.00889 3.10015 D83 -0.06938 -0.00028 0.00575 -0.01938 -0.01364 -0.08303 D84 -0.00910 0.00008 0.00596 -0.01465 -0.00868 -0.01778 D85 3.09566 0.00000 0.00726 -0.02070 -0.01344 3.08223 D86 -0.00711 0.00003 0.00202 -0.00536 -0.00335 -0.01046 D87 3.13329 -0.00005 0.00094 -0.00391 -0.00298 3.13031 D88 -3.11950 0.00010 0.00294 -0.00614 -0.00321 -3.12270 D89 0.02091 0.00003 0.00186 -0.00469 -0.00283 0.01807 D90 0.00023 0.00001 0.00205 -0.00540 -0.00335 -0.00313 D91 -3.13174 -0.00007 -0.00068 0.00057 -0.00012 -3.13185 D92 -3.14016 0.00008 0.00315 -0.00688 -0.00373 3.13929 D93 0.01106 0.00001 0.00042 -0.00091 -0.00050 0.01057 D94 0.00198 0.00001 -0.00201 0.00587 0.00386 0.00584 D95 -3.12696 -0.00001 -0.00302 0.00835 0.00534 -3.12162 D96 3.13395 0.00008 0.00072 -0.00010 0.00063 3.13457 D97 0.00501 0.00007 -0.00029 0.00239 0.00210 0.00711 D98 0.00264 -0.00005 -0.00212 0.00442 0.00231 0.00495 D99 -3.10229 0.00003 -0.00348 0.01044 0.00695 -3.09534 D100 3.13171 -0.00004 -0.00110 0.00188 0.00078 3.13249 D101 0.02677 0.00003 -0.00247 0.00790 0.00542 0.03220 D102 3.09923 -0.00083 -0.00316 -0.02656 -0.02974 3.06949 D103 -0.02485 0.00057 -0.00041 0.02426 0.02387 -0.00098 D104 3.10307 0.00005 -0.00093 0.00400 0.00307 3.10614 D105 -1.09402 -0.00002 -0.00251 0.00732 0.00480 -1.08922 D106 1.00894 0.00021 0.00072 0.00120 0.00192 1.01086 D107 3.09704 0.00508 0.03431 0.10005 0.13452 -3.05162 D108 0.15491 -0.00469 -0.07482 0.00919 -0.06579 0.08911 D109 3.09208 0.00007 -0.00551 0.01813 0.01262 3.10470 D110 -1.10467 0.00007 -0.00756 0.02315 0.01558 -1.08909 D111 0.99664 0.00045 -0.00471 0.01931 0.01461 1.01125 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.924681 0.001800 NO RMS Displacement 0.174985 0.001200 NO Predicted change in Energy=-4.045428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102966 -0.107107 -0.123582 2 6 0 0.061351 0.015594 1.450008 3 6 0 1.409181 -0.118515 2.134542 4 6 0 2.517592 0.117938 1.395484 5 1 0 3.487311 0.160072 1.881079 6 6 0 2.489591 0.465677 -0.011387 7 6 0 1.371723 0.419717 -0.770218 8 6 0 1.319911 0.758616 -2.217920 9 6 0 2.485141 1.034421 -2.971691 10 6 0 2.421525 1.368474 -4.319319 11 6 0 1.190056 1.430485 -4.978352 12 6 0 0.028488 1.144877 -4.265015 13 6 0 0.091550 0.814054 -2.910806 14 1 0 -0.837465 0.587915 -2.398885 15 1 0 -0.939752 1.176406 -4.762382 16 1 0 1.141669 1.686879 -6.034785 17 1 0 3.341533 1.573150 -4.864624 18 1 0 3.460905 0.972290 -2.504986 19 1 0 3.434305 0.782798 -0.438809 20 6 0 1.459805 -0.315223 3.606452 21 6 0 0.391866 0.080447 4.437721 22 6 0 0.462879 -0.057352 5.824220 23 6 0 1.595552 -0.605312 6.424522 24 6 0 2.659682 -1.019203 5.618073 25 6 0 2.591795 -0.879563 4.236015 26 1 0 3.413250 -1.248698 3.630718 27 1 0 3.544080 -1.466432 6.069570 28 1 0 1.646220 -0.720666 7.505333 29 1 0 -0.376424 0.268426 6.437039 30 1 0 -0.498634 0.527793 4.007824 31 6 0 -0.966212 -0.992084 1.981292 32 8 0 -0.790186 -2.181455 2.113914 33 8 0 -2.154250 -0.380001 2.204070 34 6 0 -3.222926 -1.250223 2.617325 35 1 0 -4.086094 -0.602100 2.787659 36 1 0 -3.436014 -1.980679 1.829279 37 1 0 -2.944832 -1.781953 3.533917 38 1 0 -0.336754 1.014922 1.677755 39 6 0 -0.095425 -1.560411 -0.595061 40 8 0 0.784756 -2.346090 -0.852116 41 8 0 -1.418393 -1.846763 -0.683971 42 6 0 -1.718289 -3.218677 -1.005106 43 1 0 -2.808629 -3.293496 -1.001452 44 1 0 -1.315375 -3.472095 -1.992114 45 1 0 -1.274372 -3.878636 -0.252310 46 1 0 -0.762769 0.465015 -0.466842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578915 0.000000 3 C 2.608726 1.517635 0.000000 4 C 2.861577 2.458976 1.353030 0.000000 5 H 3.942568 3.455994 2.111985 1.085326 0.000000 6 C 2.456959 2.869599 2.472565 1.449480 2.161080 7 C 1.518362 2.609557 2.954441 2.468674 3.401838 8 C 2.572291 3.948386 4.440862 3.860259 4.675219 9 C 3.884529 5.144336 5.344208 4.462422 5.031720 10 C 5.015702 6.378545 6.699873 5.850816 6.406331 11 C 5.207181 6.678300 7.282902 6.641605 7.344598 12 C 4.327179 5.825620 6.667593 6.268293 7.120939 13 C 2.935521 4.433413 5.297298 4.991432 5.909403 14 H 2.558216 3.993670 5.108661 5.086700 6.099576 15 H 4.924746 6.398709 7.400125 7.140930 8.047819 16 H 6.264153 7.744831 8.370718 7.717749 8.396076 17 H 5.982395 7.284240 7.455470 6.479620 6.893660 18 H 4.255812 5.302283 5.188896 4.102855 4.460713 19 H 3.462531 3.941199 3.396414 2.155698 2.402598 20 C 3.974605 2.591402 1.485859 2.488960 2.704367 21 C 4.574290 3.006639 2.525699 3.711513 4.015537 22 C 5.958889 4.393208 3.809587 4.885312 4.974216 23 C 6.734515 5.242622 4.321532 5.163766 4.980707 24 C 6.351010 5.019452 3.809197 4.375333 4.005094 25 C 5.079079 3.868628 2.528628 3.011499 2.725529 26 H 5.133808 4.193943 2.744476 2.768785 2.247522 27 H 7.214164 5.972114 4.675374 5.040931 4.493572 28 H 7.807588 6.302448 5.409637 6.228387 5.983105 29 H 6.588823 5.012589 4.674355 5.815088 5.974693 30 H 4.222977 2.668024 2.750756 4.011224 4.532771 31 C 2.521274 1.534133 2.535567 3.703000 4.601236 32 O 3.179156 2.448043 3.015520 4.092034 4.882002 33 O 3.253838 2.373603 3.573688 4.767374 5.676549 34 C 4.458794 3.708288 4.792730 6.026467 6.896251 35 H 5.125287 4.401381 5.555039 6.787140 7.665458 36 H 4.455146 4.044814 5.199688 6.327542 7.246925 37 H 5.046928 4.075658 4.866488 6.166081 6.919234 38 H 2.167283 1.099551 2.131108 3.005253 3.923720 39 C 1.540696 2.586635 3.434186 3.688764 4.682663 40 O 2.451254 3.376484 3.777846 3.758438 4.588574 41 O 2.378019 3.195604 4.350405 4.865815 5.888361 42 C 3.711593 4.433420 5.408277 5.902416 6.844288 43 H 4.404670 5.019614 6.140430 6.764008 7.737892 44 H 4.101981 5.089947 5.974863 6.249463 7.159613 45 H 4.017221 4.455005 5.199714 5.750375 6.598192 46 H 1.092999 2.134354 3.438760 3.788072 4.865069 6 7 8 9 10 6 C 0.000000 7 C 1.351874 0.000000 8 C 2.514508 1.487743 0.000000 9 C 3.014447 2.542449 1.414921 0.000000 10 C 4.402039 3.820778 2.449767 1.389870 0.000000 11 C 5.224019 4.331633 2.843985 2.420909 1.398101 12 C 4.961017 3.813627 2.451034 2.778494 2.404073 13 C 3.778703 2.525166 1.411395 2.404485 2.778502 14 H 4.096875 2.749792 2.171671 3.401056 3.862428 15 H 5.902328 4.674705 3.428543 3.867379 3.395788 16 H 6.292023 5.419806 3.932162 3.407810 2.163848 17 H 5.050367 4.687721 3.428624 2.146353 1.088882 18 H 2.723626 2.771180 2.170696 1.083416 2.128163 19 H 1.084316 2.120355 2.763419 2.716564 4.053036 20 C 3.841748 4.438821 5.924189 6.792998 8.159509 21 C 4.933905 5.310165 6.754165 7.758303 9.080985 22 C 6.199632 6.673844 8.128735 9.091180 10.428838 23 C 6.585382 7.270837 8.753747 9.579610 10.954825 24 C 5.824485 6.673798 8.146068 8.833566 10.222988 25 C 4.456517 5.314044 6.778982 7.458266 8.847395 26 H 4.130031 5.130270 6.528242 7.047398 8.428298 27 H 6.467073 7.420201 8.864551 9.440340 10.827088 28 H 7.656355 8.358263 9.840549 10.656085 12.032789 29 H 7.059402 7.417780 8.833242 9.864051 11.168611 30 H 5.008733 5.132211 6.490013 7.607445 8.864276 31 C 4.247165 3.876845 5.091630 6.367936 7.533041 32 O 4.720291 4.445015 5.644583 6.850767 8.018951 33 O 5.214276 4.681711 5.737616 7.093169 8.157787 34 C 6.518228 5.947684 6.931983 8.308955 9.318499 35 H 7.225956 6.594722 7.492147 8.889851 9.835721 36 H 6.669746 5.969390 6.819266 8.197574 9.128683 37 H 6.866875 6.481170 7.597773 8.929698 10.019795 38 H 3.338127 3.043966 4.241051 5.438825 6.610446 39 C 3.335868 2.470649 3.164606 4.363581 5.365026 40 O 3.394013 2.828591 3.433804 4.337253 5.338399 41 O 4.590434 3.595708 4.079131 5.363997 6.188577 42 C 5.680510 4.779253 5.149799 6.294849 7.011706 43 H 6.571358 5.596138 5.911366 7.115948 7.752208 44 H 5.822980 4.884642 4.989452 5.975967 6.543044 45 H 5.753131 5.074040 5.665512 6.757744 7.598183 46 H 3.284096 2.156419 2.736792 4.140944 5.079129 11 12 13 14 15 11 C 0.000000 12 C 1.392716 0.000000 13 C 2.421042 1.395458 0.000000 14 H 3.387390 2.131319 1.084560 0.000000 15 H 2.155755 1.088970 2.150166 2.437806 0.000000 16 H 1.088178 2.159866 3.409372 4.283043 2.492369 17 H 2.159199 3.393996 3.867301 4.951219 4.300843 18 H 3.388840 3.861214 3.397394 4.316826 4.950079 19 H 5.105252 5.135226 4.157615 4.704030 6.162839 20 C 8.764651 8.132685 6.754409 6.492856 8.832905 21 C 9.545792 8.775117 7.391159 6.964766 9.360354 22 C 10.928769 10.169892 8.786234 8.350253 10.750147 23 C 11.590273 10.944636 9.561641 9.230162 11.608148 24 C 10.974743 10.453796 9.093839 8.892946 11.204038 25 C 9.602382 9.106943 7.758647 7.611518 9.882812 26 H 9.286371 8.917871 7.621035 7.602489 9.760834 27 H 11.661480 11.224169 9.887756 9.753615 12.017508 28 H 12.675879 12.026571 10.642759 10.294397 12.680022 29 H 11.580820 10.745515 9.375442 8.853711 11.250280 30 H 9.187920 8.312552 6.949655 6.415945 8.805214 31 C 7.678214 6.676256 5.321055 4.658211 7.083798 32 O 8.201688 7.240542 5.915940 5.294998 7.653825 33 O 8.127079 6.995618 5.712385 4.884464 7.240778 34 C 9.184492 7.979649 6.768103 5.850773 8.097004 35 H 9.606252 8.349966 7.206296 6.234579 8.370524 36 H 8.909568 7.675435 6.536257 5.588158 7.723245 37 H 9.993787 8.844790 7.582435 6.727215 9.033317 38 H 6.841608 5.955402 4.612883 4.129412 6.470320 39 C 5.459959 4.560976 3.322004 2.901673 5.056640 40 O 5.608262 4.940311 3.834743 3.692219 5.538238 41 O 5.998839 4.885413 3.784002 3.034150 5.099224 42 C 6.771991 5.720039 4.813536 4.148327 5.834381 43 H 7.356712 6.196712 5.378535 4.572053 6.133297 44 H 6.263393 5.318692 4.603749 4.108229 5.424393 45 H 7.523007 6.560102 5.563693 4.974812 6.782785 46 H 5.009928 3.938835 2.612403 1.937389 4.357644 16 17 18 19 20 16 H 0.000000 17 H 2.494316 0.000000 18 H 4.283571 2.437863 0.000000 19 H 6.114613 4.496788 2.075018 0.000000 20 C 9.852060 8.880652 6.558335 4.633405 0.000000 21 C 10.621498 9.872301 7.643008 5.790534 1.409985 22 C 12.005794 11.189127 8.912013 6.982890 2.445169 23 C 12.676533 11.629229 9.257671 7.239695 2.836212 24 C 12.058870 10.819989 8.401909 6.366558 2.445795 25 C 10.685449 9.455133 7.044558 5.032618 1.412880 26 H 10.353726 8.952028 6.525482 4.548458 2.165159 27 H 12.736968 11.350625 8.915003 6.886950 3.425848 28 H 13.761746 12.694547 10.313373 8.280522 3.924335 29 H 12.643695 11.968838 9.756040 7.878041 3.424121 30 H 10.241488 9.724196 7.634933 5.941850 2.169621 31 C 8.710770 8.485497 6.601880 5.326504 2.997473 32 O 9.224824 8.936898 7.025106 5.757562 3.282218 33 O 9.111191 9.164325 7.452104 6.290378 3.877146 34 C 10.125970 10.346164 8.709261 7.602096 4.876533 35 H 10.507352 10.883878 9.351363 8.299665 5.613351 36 H 9.810692 10.167260 8.664489 7.744825 5.468193 37 H 10.967787 11.014109 9.224298 7.940648 4.642993 38 H 7.881658 7.526230 5.649721 4.330660 2.952419 39 C 6.454912 6.313561 4.765487 4.239580 4.649941 40 O 6.576647 6.164233 4.572242 4.120786 4.945598 41 O 6.904474 7.199345 5.922052 5.524797 5.388633 42 C 7.585613 7.966134 6.829194 6.548413 6.308470 43 H 8.108233 8.742588 7.730757 7.477096 6.951433 44 H 6.999662 7.442621 6.544345 6.563257 7.000815 45 H 8.381482 8.503058 7.143450 6.628378 5.921459 46 H 6.010144 6.116678 4.717073 4.209181 4.705351 21 22 23 24 25 21 C 0.000000 22 C 1.395138 0.000000 23 C 2.422087 1.394121 0.000000 24 C 2.783065 2.406990 1.397870 0.000000 25 C 2.408733 2.780416 2.420182 1.390753 0.000000 26 H 3.398035 3.864640 3.394601 2.137782 1.085096 27 H 3.871979 3.396985 2.159695 1.089047 2.147833 28 H 3.409608 2.160191 1.088129 2.162864 3.407023 29 H 2.150087 1.089086 2.156911 3.398034 3.869459 30 H 1.085320 2.136866 3.392635 3.867952 3.403450 31 C 3.004787 4.205249 5.143396 5.135564 4.213769 32 O 3.451599 4.455150 5.172748 5.052876 4.199528 33 O 3.418174 4.478722 5.650132 5.936155 5.186839 34 C 4.260428 5.029143 6.174820 6.607794 6.047192 35 H 4.820861 5.496417 6.745953 7.327395 6.838781 36 H 5.069998 5.904244 6.951586 7.241333 6.583260 37 H 3.926697 4.453339 5.509553 6.027941 5.653449 38 H 3.003588 4.356874 5.375013 5.351859 4.325524 39 C 5.315898 6.616499 7.283281 6.818105 5.569919 40 O 5.833081 7.065082 7.525767 6.865808 5.595102 41 O 5.763932 7.006976 7.820214 7.551908 6.420541 42 C 6.705322 7.835251 8.544624 8.238374 7.177578 43 H 7.156205 8.231961 9.042579 8.882170 7.900804 44 H 7.541752 8.713078 9.355839 8.929317 7.795947 45 H 6.359802 7.385423 7.970647 7.623289 6.639785 46 H 5.053297 6.430594 7.361941 7.137385 5.931092 26 27 28 29 30 26 H 0.000000 27 H 2.452044 0.000000 28 H 4.291137 2.493884 0.000000 29 H 4.953658 4.302920 2.492116 0.000000 30 H 4.312883 4.956941 4.288545 2.446077 0.000000 31 C 4.686805 6.105878 6.116657 4.668020 2.575944 32 O 4.565042 5.911373 6.094045 4.986234 3.318422 33 O 5.812660 6.970895 6.531693 4.636717 2.611261 34 C 6.713107 7.599810 6.919656 4.999909 3.537881 35 H 7.574232 8.350902 7.424953 5.276119 3.954153 36 H 7.119929 8.183289 7.722326 5.970847 4.434714 37 H 6.381139 6.973885 6.162486 4.385076 3.397558 38 H 4.795891 6.364434 6.395711 4.817636 2.385942 39 C 5.501379 7.594217 8.327958 7.271454 5.070476 40 O 5.311219 7.503159 8.557516 7.830442 5.790105 41 O 6.505305 8.389344 8.816158 7.501233 5.338296 42 C 7.190575 8.989656 9.486177 8.327425 6.375975 43 H 8.021843 9.679588 9.941354 8.598491 6.710527 44 H 7.675912 9.624330 10.321962 9.269506 7.257095 45 H 6.630858 8.306766 8.870381 7.921605 6.177955 46 H 6.096388 8.062513 8.412172 6.917476 4.482894 31 32 33 34 35 31 C 0.000000 32 O 1.209618 0.000000 33 O 1.354884 2.261423 0.000000 34 C 2.358799 2.653081 1.438796 0.000000 35 H 3.245917 3.716356 2.030253 1.092765 0.000000 36 H 2.664648 2.668657 2.084600 1.095440 1.800438 37 H 2.636185 2.611228 2.087818 1.095543 1.803173 38 H 2.125188 3.257708 2.350768 3.787303 4.231335 39 C 2.778284 2.864775 3.669777 4.494097 5.318515 40 O 3.595473 3.362273 4.673707 5.412898 6.325713 41 O 2.835237 2.887009 3.321695 3.809298 4.551706 42 C 3.800251 3.415477 4.306618 4.388707 5.180545 43 H 4.193776 3.875080 4.380872 4.176380 4.820051 44 H 4.696842 4.336017 5.279462 5.460988 6.225752 45 H 3.662803 2.951927 4.364452 4.352037 5.280425 46 H 2.856202 3.696601 3.127945 4.301918 4.772316 36 37 38 39 40 36 H 0.000000 37 H 1.785089 0.000000 38 H 4.313003 4.250872 0.000000 39 C 4.148926 5.021620 3.443293 0.000000 40 O 5.013812 5.784926 4.353669 1.207513 0.000000 41 O 3.225702 4.486067 3.864833 1.356520 2.265274 42 C 3.537932 4.916433 5.199014 2.356198 2.655192 43 H 3.182788 4.782561 5.643650 3.245029 3.719179 44 H 4.617844 6.004060 5.878687 2.663564 2.641597 45 H 3.550768 4.639185 5.343331 2.623274 2.635995 46 H 4.289503 5.080978 2.254591 2.136384 3.231963 41 42 43 44 45 41 O 0.000000 42 C 1.440560 0.000000 43 H 2.031400 1.092911 0.000000 44 H 2.088913 1.095785 1.800866 0.000000 45 H 2.082206 1.095130 1.804867 1.787142 0.000000 46 H 2.412739 3.843480 4.312512 4.258247 4.378935 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857861 0.278825 -0.339946 2 6 0 0.677606 0.108335 -0.665900 3 6 0 1.328783 -1.112327 -0.042065 4 6 0 0.524815 -2.136228 0.326651 5 1 0 0.964796 -3.073165 0.652991 6 6 0 -0.917393 -2.121226 0.182412 7 6 0 -1.621480 -1.022623 -0.170998 8 6 0 -3.101804 -0.978418 -0.312656 9 6 0 -3.928376 -2.068761 0.047804 10 6 0 -5.308760 -2.021754 -0.107342 11 6 0 -5.927406 -0.877228 -0.619225 12 6 0 -5.139335 0.218015 -0.964256 13 6 0 -3.752942 0.169473 -0.813057 14 1 0 -3.180851 1.050244 -1.083654 15 1 0 -5.602519 1.123224 -1.354015 16 1 0 -7.008710 -0.839364 -0.735323 17 1 0 -5.910140 -2.881945 0.182618 18 1 0 -3.490919 -2.964590 0.471963 19 1 0 -1.420852 -3.063419 0.368266 20 6 0 2.810779 -1.218776 -0.030517 21 6 0 3.605430 -0.511160 -0.955648 22 6 0 4.993204 -0.652732 -0.976809 23 6 0 5.633301 -1.494521 -0.068382 24 6 0 4.866132 -2.193360 0.868163 25 6 0 3.482346 -2.055822 0.888495 26 1 0 2.914920 -2.575726 1.653453 27 1 0 5.351957 -2.840631 1.596886 28 1 0 6.716508 -1.597269 -0.079870 29 1 0 5.575447 -0.098963 -1.711955 30 1 0 3.141113 0.139410 -1.689874 31 6 0 1.394506 1.410560 -0.286652 32 8 0 1.705693 1.748961 0.832197 33 8 0 1.558693 2.193373 -1.380250 34 6 0 2.138953 3.485279 -1.126457 35 1 0 2.234760 3.966041 -2.103096 36 1 0 1.482648 4.067402 -0.470420 37 1 0 3.117575 3.372869 -0.646999 38 1 0 0.759390 0.015256 -1.758447 39 6 0 -1.089007 1.126212 0.925855 40 8 0 -1.249451 0.697664 2.043304 41 8 0 -1.087257 2.445910 0.611943 42 6 0 -1.179315 3.334755 1.741852 43 1 0 -1.127172 4.345750 1.329997 44 1 0 -2.127508 3.178859 2.268512 45 1 0 -0.347898 3.144516 2.428775 46 1 0 -1.257031 0.845141 -1.185284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3612710 0.1327514 0.1092520 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2286.2240794469 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.38D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999899 -0.000468 -0.006953 0.012405 Ang= -1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26789015 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001144087 -0.000959969 0.001467685 2 6 -0.002181966 -0.001725143 0.000117459 3 6 0.001893576 -0.001141290 0.004372062 4 6 0.000150632 0.002446312 0.000156963 5 1 0.000421656 -0.001178904 0.000925449 6 6 0.000228449 -0.000556194 0.000227344 7 6 -0.000223928 0.002751122 -0.003785660 8 6 0.000435611 -0.000135476 0.000954853 9 6 -0.001507656 -0.000361903 0.002475124 10 6 0.000356072 0.000156629 -0.000748559 11 6 0.000216830 0.000104385 -0.000917748 12 6 -0.001115028 -0.000105829 -0.000395728 13 6 0.000832773 -0.000122733 0.000325276 14 1 0.000196231 0.000273582 -0.000816454 15 1 0.001165715 -0.000053020 0.000806125 16 1 0.000060987 -0.000164943 0.001170459 17 1 -0.001003353 -0.000329612 0.000911976 18 1 0.000853379 -0.000027047 0.001356182 19 1 0.000499423 0.000880908 -0.001099831 20 6 0.001603785 -0.001114885 -0.000438857 21 6 0.001488619 0.001391559 -0.000502199 22 6 -0.001192387 0.000262065 0.000517872 23 6 0.000409727 -0.000417279 0.000490229 24 6 0.000287531 -0.000203400 0.001377040 25 6 -0.001706997 0.000026342 -0.002854980 26 1 0.000221828 0.000371933 -0.001163084 27 1 -0.001156230 0.000534406 -0.000752916 28 1 -0.000021525 0.000254259 -0.001094229 29 1 0.001079591 -0.000356824 -0.000836055 30 1 -0.000012818 0.000004413 0.000053947 31 6 -0.004204467 0.001344572 -0.004329307 32 8 0.001802421 0.001388277 0.003273237 33 8 0.000361051 -0.000129224 0.001577880 34 6 0.000671593 -0.001221640 0.000011886 35 1 0.001571820 -0.000790553 -0.000264251 36 1 -0.000087501 0.001029742 0.001357512 37 1 -0.001128526 0.000763090 -0.001314885 38 1 0.001105490 -0.000393282 -0.001285192 39 6 -0.001346081 -0.001763024 0.001037804 40 8 -0.001473826 0.001106810 -0.000336605 41 8 0.000635588 -0.000275187 -0.003003112 42 6 0.001907377 -0.000338342 -0.000058893 43 1 0.001653980 0.000279035 0.000067931 44 1 -0.001010421 0.000078721 0.001558168 45 1 -0.001564264 0.000750478 -0.001159527 46 1 -0.000030675 -0.002332934 0.000567610 ------------------------------------------------------------------- Cartesian Forces: Max 0.004372062 RMS 0.001298711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007243842 RMS 0.001479507 Search for a local minimum. Step number 5 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.04D-03 DEPred=-4.05D-03 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-01 DXNew= 1.4270D+00 1.5156D+00 Trust test= 7.51D-01 RLast= 5.05D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00308 0.00319 0.00389 0.00797 0.01153 Eigenvalues --- 0.01520 0.01526 0.01679 0.01792 0.01899 Eigenvalues --- 0.02162 0.02234 0.02557 0.02615 0.02666 Eigenvalues --- 0.02674 0.02726 0.02730 0.02769 0.02772 Eigenvalues --- 0.02781 0.02784 0.02817 0.02828 0.02829 Eigenvalues --- 0.02830 0.02869 0.02870 0.02875 0.02878 Eigenvalues --- 0.02889 0.02891 0.02905 0.02906 0.03478 Eigenvalues --- 0.04123 0.04830 0.05278 0.05754 0.06214 Eigenvalues --- 0.06741 0.10369 0.10413 0.10746 0.10767 Eigenvalues --- 0.14485 0.15592 0.15808 0.15921 0.15993 Eigenvalues --- 0.15996 0.15999 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16012 0.16036 0.17834 Eigenvalues --- 0.19728 0.21972 0.21991 0.22000 0.22001 Eigenvalues --- 0.22313 0.22643 0.23152 0.23404 0.24584 Eigenvalues --- 0.24841 0.24917 0.24955 0.24983 0.24998 Eigenvalues --- 0.25000 0.25006 0.25092 0.25624 0.26907 Eigenvalues --- 0.29025 0.29066 0.29104 0.29316 0.31663 Eigenvalues --- 0.31921 0.31939 0.31981 0.32035 0.32042 Eigenvalues --- 0.32064 0.32190 0.33094 0.33122 0.33132 Eigenvalues --- 0.33165 0.33191 0.33235 0.33603 0.33646 Eigenvalues --- 0.33679 0.33756 0.33804 0.33855 0.42109 Eigenvalues --- 0.43672 0.46366 0.49912 0.49947 0.50011 Eigenvalues --- 0.50439 0.52060 0.52157 0.52297 0.52358 Eigenvalues --- 0.53240 0.54801 0.54911 0.55162 0.56329 Eigenvalues --- 0.56486 0.56553 0.57413 0.57429 0.58898 Eigenvalues --- 0.99075 0.99094 RFO step: Lambda=-3.80720045D-03 EMin= 3.07574656D-03 Quartic linear search produced a step of -0.11825. Iteration 1 RMS(Cart)= 0.11574028 RMS(Int)= 0.00337185 Iteration 2 RMS(Cart)= 0.00608430 RMS(Int)= 0.00044452 Iteration 3 RMS(Cart)= 0.00001969 RMS(Int)= 0.00044444 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00044444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98372 0.00169 0.00132 -0.00246 -0.00131 2.98241 R2 2.86929 0.00272 0.00131 0.00370 0.00491 2.87420 R3 2.91149 0.00089 0.00010 0.00325 0.00334 2.91484 R4 2.06547 -0.00138 -0.00058 -0.00164 -0.00222 2.06324 R5 2.86791 0.00384 0.00165 0.00487 0.00645 2.87436 R6 2.89909 -0.00078 -0.00006 -0.00248 -0.00254 2.89655 R7 2.07785 -0.00102 -0.00104 0.00170 0.00067 2.07852 R8 2.55686 -0.00142 0.00044 -0.00355 -0.00300 2.55385 R9 2.80787 -0.00522 -0.00135 -0.00364 -0.00499 2.80288 R10 2.05097 0.00075 -0.00029 0.00345 0.00316 2.05413 R11 2.73912 -0.00221 -0.00062 -0.00108 -0.00151 2.73761 R12 2.55467 -0.00086 0.00047 -0.00227 -0.00171 2.55297 R13 2.04906 0.00113 -0.00020 0.00416 0.00396 2.05302 R14 2.81143 -0.00518 -0.00166 -0.00251 -0.00418 2.80725 R15 2.67381 -0.00330 0.00047 -0.00741 -0.00694 2.66688 R16 2.66715 -0.00103 0.00083 -0.00471 -0.00388 2.66327 R17 2.62647 -0.00039 0.00067 -0.00334 -0.00267 2.62380 R18 2.04736 0.00135 -0.00017 0.00468 0.00451 2.05187 R19 2.64203 -0.00024 0.00077 -0.00337 -0.00260 2.63943 R20 2.05769 -0.00137 -0.00076 -0.00035 -0.00110 2.05658 R21 2.63185 0.00008 0.00094 -0.00341 -0.00247 2.62938 R22 2.05636 -0.00118 -0.00076 0.00018 -0.00058 2.05578 R23 2.63703 -0.00049 0.00055 -0.00291 -0.00236 2.63467 R24 2.05786 -0.00141 -0.00081 -0.00024 -0.00105 2.05681 R25 2.04952 -0.00061 -0.00029 -0.00040 -0.00069 2.04883 R26 2.66449 -0.00143 0.00093 -0.00575 -0.00483 2.65966 R27 2.66996 -0.00367 0.00061 -0.00842 -0.00781 2.66214 R28 2.63643 -0.00053 0.00053 -0.00291 -0.00238 2.63405 R29 2.05096 -0.00001 -0.00036 0.00145 0.00109 2.05204 R30 2.63451 0.00009 0.00083 -0.00303 -0.00221 2.63230 R31 2.05807 -0.00141 -0.00083 -0.00017 -0.00100 2.05707 R32 2.64159 -0.00038 0.00074 -0.00346 -0.00272 2.63887 R33 2.05627 -0.00111 -0.00074 0.00028 -0.00046 2.05581 R34 2.62814 0.00020 0.00063 -0.00221 -0.00158 2.62656 R35 2.05800 -0.00147 -0.00081 -0.00043 -0.00124 2.05676 R36 2.05053 0.00069 -0.00036 0.00365 0.00329 2.05382 R37 2.28585 -0.00074 -0.00028 0.00049 0.00020 2.28605 R38 2.56036 -0.00115 -0.00014 -0.00127 -0.00141 2.55895 R39 2.71893 -0.00069 -0.00049 0.00026 -0.00023 2.71870 R40 2.06503 -0.00175 -0.00087 -0.00115 -0.00202 2.06300 R41 2.07008 -0.00165 -0.00085 -0.00085 -0.00171 2.06837 R42 2.07028 -0.00176 -0.00093 -0.00092 -0.00185 2.06842 R43 2.28187 -0.00172 -0.00027 -0.00026 -0.00053 2.28134 R44 2.56345 -0.00152 -0.00003 -0.00193 -0.00196 2.56149 R45 2.72226 -0.00103 -0.00043 -0.00066 -0.00109 2.72118 R46 2.06530 -0.00167 -0.00083 -0.00109 -0.00192 2.06338 R47 2.07073 -0.00179 -0.00087 -0.00129 -0.00216 2.06857 R48 2.06949 -0.00188 -0.00094 -0.00116 -0.00210 2.06740 A1 2.00369 -0.00267 0.00068 -0.01758 -0.01740 1.98629 A2 1.95508 0.00378 0.00079 0.02068 0.02163 1.97671 A3 1.82496 0.00016 0.00076 -0.00390 -0.00300 1.82196 A4 1.88027 -0.00042 -0.00075 0.00924 0.00865 1.88892 A5 1.92463 0.00100 -0.00082 0.00283 0.00210 1.92673 A6 1.87094 -0.00183 -0.00076 -0.01181 -0.01261 1.85832 A7 2.00342 -0.00108 0.00165 -0.01260 -0.01154 1.99189 A8 1.88783 0.00315 0.00177 0.01163 0.01360 1.90143 A9 1.86147 -0.00099 -0.00104 -0.00913 -0.01011 1.85136 A10 1.96125 -0.00122 -0.00038 0.00557 0.00553 1.96678 A11 1.88435 0.00082 0.00009 -0.00243 -0.00241 1.88194 A12 1.85743 -0.00072 -0.00256 0.00743 0.00482 1.86226 A13 2.05525 0.00152 0.00051 -0.00239 -0.00228 2.05297 A14 2.08148 0.00411 -0.00055 0.02157 0.02123 2.10272 A15 2.13687 -0.00563 0.00010 -0.01868 -0.01840 2.11847 A16 2.08787 -0.00064 -0.00095 0.00049 -0.00039 2.08748 A17 2.16068 -0.00062 0.00045 -0.00539 -0.00511 2.15557 A18 2.02886 0.00122 0.00049 0.00572 0.00628 2.03514 A19 2.15632 0.00023 0.00057 -0.00233 -0.00189 2.15443 A20 2.02187 0.00077 0.00096 0.00132 0.00234 2.02420 A21 2.10496 -0.00100 -0.00156 0.00110 -0.00041 2.10455 A22 2.05298 0.00198 0.00099 -0.00107 -0.00051 2.05247 A23 2.05370 0.00523 -0.00006 0.02236 0.02244 2.07613 A24 2.17398 -0.00724 -0.00079 -0.02253 -0.02313 2.15084 A25 2.13426 -0.00653 -0.00080 -0.02041 -0.02122 2.11304 A26 2.11410 0.00499 0.00021 0.01877 0.01898 2.13308 A27 2.03482 0.00154 0.00060 0.00164 0.00224 2.03706 A28 2.12433 -0.00029 -0.00039 0.00038 -0.00001 2.12432 A29 2.09559 -0.00069 -0.00051 -0.00139 -0.00190 2.09369 A30 2.06313 0.00098 0.00090 0.00103 0.00194 2.06507 A31 2.10369 -0.00013 0.00013 -0.00086 -0.00073 2.10295 A32 2.08527 -0.00022 -0.00063 0.00122 0.00059 2.08586 A33 2.09418 0.00036 0.00050 -0.00034 0.00016 2.09434 A34 2.07613 -0.00013 0.00001 0.00012 0.00013 2.07626 A35 2.10278 0.00005 -0.00002 -0.00006 -0.00009 2.10269 A36 2.10422 0.00008 0.00001 -0.00004 -0.00003 2.10419 A37 2.10363 -0.00020 0.00003 -0.00014 -0.00011 2.10352 A38 2.09635 0.00029 0.00047 -0.00103 -0.00057 2.09579 A39 2.08320 -0.00008 -0.00050 0.00117 0.00067 2.08388 A40 2.12357 -0.00078 -0.00036 -0.00115 -0.00151 2.12206 A41 2.10086 0.00104 -0.00049 0.00768 0.00719 2.10805 A42 2.05870 -0.00026 0.00085 -0.00656 -0.00571 2.05299 A43 2.11890 0.00208 0.00030 0.00797 0.00824 2.12714 A44 2.11950 -0.00408 -0.00026 -0.01368 -0.01396 2.10554 A45 2.04454 0.00199 -0.00004 0.00551 0.00546 2.05000 A46 2.11722 -0.00075 0.00007 -0.00274 -0.00266 2.11457 A47 2.09855 0.00043 -0.00032 0.00373 0.00342 2.10196 A48 2.06704 0.00032 0.00024 -0.00096 -0.00072 2.06632 A49 2.10378 -0.00042 0.00003 -0.00109 -0.00106 2.10272 A50 2.08339 0.00015 -0.00047 0.00222 0.00175 2.08514 A51 2.09602 0.00027 0.00044 -0.00114 -0.00070 2.09532 A52 2.07882 0.00006 -0.00020 0.00180 0.00160 2.08042 A53 2.10273 -0.00006 0.00011 -0.00111 -0.00099 2.10173 A54 2.10157 0.00000 0.00009 -0.00066 -0.00057 2.10100 A55 2.10182 -0.00017 0.00023 -0.00119 -0.00096 2.10087 A56 2.09511 0.00024 0.00041 -0.00074 -0.00032 2.09478 A57 2.08617 -0.00007 -0.00064 0.00193 0.00129 2.08746 A58 2.12001 -0.00071 -0.00008 -0.00224 -0.00231 2.11770 A59 2.08731 -0.00063 -0.00017 -0.00274 -0.00292 2.08439 A60 2.07514 0.00134 0.00027 0.00500 0.00526 2.08040 A61 2.19733 -0.00128 0.00041 -0.00375 -0.00717 2.19016 A62 1.92573 0.00105 -0.00024 0.00953 0.00543 1.93116 A63 2.15769 0.00041 0.00010 0.00449 0.00071 2.15840 A64 2.01007 -0.00024 0.00004 -0.00101 -0.00097 2.00910 A65 1.84704 -0.00089 -0.00061 -0.00295 -0.00356 1.84348 A66 1.91895 0.00067 0.00085 0.00096 0.00180 1.92076 A67 1.92338 0.00104 0.00078 0.00317 0.00394 1.92732 A68 1.93261 -0.00017 -0.00025 -0.00107 -0.00133 1.93129 A69 1.93688 -0.00039 -0.00016 -0.00280 -0.00296 1.93392 A70 1.90457 -0.00024 -0.00057 0.00259 0.00201 1.90658 A71 2.19572 -0.00020 -0.00118 0.00192 0.00103 2.19675 A72 1.92278 0.00112 0.00025 0.00027 0.00081 1.92359 A73 2.16469 -0.00092 -0.00133 -0.00225 -0.00329 2.16140 A74 2.00278 -0.00023 -0.00021 0.00071 0.00050 2.00328 A75 1.84641 -0.00079 -0.00063 -0.00242 -0.00306 1.84336 A76 1.92250 0.00078 0.00068 0.00170 0.00238 1.92487 A77 1.91377 0.00086 0.00130 0.00145 0.00274 1.91651 A78 1.93265 -0.00028 -0.00029 -0.00134 -0.00162 1.93103 A79 1.93997 -0.00059 -0.00008 -0.00526 -0.00534 1.93463 A80 1.90790 0.00003 -0.00093 0.00564 0.00470 1.91260 D1 -0.56682 -0.00025 0.01120 -0.08365 -0.07226 -0.63908 D2 -2.77208 -0.00039 0.00894 -0.09112 -0.08201 -2.85409 D3 1.51924 -0.00056 0.01158 -0.10072 -0.08896 1.43027 D4 1.58488 0.00018 0.01137 -0.06805 -0.05670 1.52818 D5 -0.62037 0.00004 0.00911 -0.07553 -0.06645 -0.68682 D6 -2.61224 -0.00013 0.01175 -0.08513 -0.07340 -2.68565 D7 -2.67796 -0.00006 0.01130 -0.07426 -0.06293 -2.74089 D8 1.39996 -0.00020 0.00904 -0.08173 -0.07268 1.32729 D9 -0.59190 -0.00037 0.01168 -0.09133 -0.07963 -0.67153 D10 0.41866 0.00149 -0.00666 0.05438 0.04771 0.46637 D11 -2.79588 0.00078 -0.00443 0.03550 0.03084 -2.76504 D12 -1.77253 -0.00123 -0.00759 0.03249 0.02502 -1.74751 D13 1.29611 -0.00195 -0.00536 0.01361 0.00815 1.30426 D14 2.47420 0.00066 -0.00583 0.03978 0.03401 2.50821 D15 -0.74034 -0.00006 -0.00360 0.02090 0.01715 -0.72319 D16 -1.65417 0.00077 -0.00789 0.13778 0.12997 -1.52420 D17 1.48655 0.00264 0.01633 0.05820 0.07456 1.56111 D18 0.56561 -0.00031 -0.00702 0.13667 0.12960 0.69521 D19 -2.57686 0.00157 0.01720 0.05709 0.07420 -2.50266 D20 2.63679 -0.00033 -0.00877 0.13856 0.12983 2.76662 D21 -0.50568 0.00154 0.01545 0.05899 0.07442 -0.43125 D22 0.37471 0.00019 -0.00854 0.06270 0.05420 0.42891 D23 -2.91152 -0.00029 -0.00808 0.06486 0.05685 -2.85467 D24 2.54160 0.00260 -0.00504 0.07305 0.06802 2.60962 D25 -0.74464 0.00212 -0.00459 0.07522 0.07067 -0.67397 D26 -1.69857 0.00154 -0.00832 0.08383 0.07560 -1.62296 D27 1.29838 0.00105 -0.00786 0.08599 0.07826 1.37664 D28 1.36966 0.00199 0.00851 0.13041 0.13856 1.50822 D29 -1.69882 -0.00075 0.00200 -0.02354 -0.02153 -1.72035 D30 -0.85998 0.00185 0.00521 0.13378 0.13894 -0.72104 D31 2.35473 -0.00089 -0.00130 -0.02017 -0.02115 2.33358 D32 -2.91899 0.00197 0.00686 0.12903 0.13575 -2.78324 D33 0.29572 -0.00077 0.00035 -0.02492 -0.02434 0.27138 D34 3.00111 0.00063 0.00157 0.00200 0.00354 3.00466 D35 -0.02079 0.00104 0.00161 -0.00692 -0.00523 -0.02602 D36 0.00907 0.00024 0.00116 -0.00385 -0.00266 0.00641 D37 -3.01284 0.00065 0.00119 -0.01276 -0.01142 -3.02426 D38 -0.39865 -0.00143 0.00953 -0.08190 -0.07231 -0.47096 D39 2.76761 -0.00115 0.00950 -0.07167 -0.06213 2.70548 D40 2.59124 -0.00127 0.01003 -0.07800 -0.06800 2.52324 D41 -0.52569 -0.00099 0.01001 -0.06777 -0.05782 -0.58350 D42 -0.15614 -0.00086 0.00357 -0.02902 -0.02550 -0.18164 D43 2.97608 -0.00112 0.00191 -0.01778 -0.01597 2.96011 D44 3.10143 -0.00035 0.00370 -0.03736 -0.03363 3.06780 D45 -0.04953 -0.00061 0.00204 -0.02612 -0.02411 -0.07363 D46 -0.06756 -0.00077 -0.00064 0.00079 0.00012 -0.06744 D47 -3.13069 -0.00061 -0.00307 0.01896 0.01562 -3.11507 D48 3.08382 -0.00050 0.00106 -0.01096 -0.00985 3.07398 D49 0.02070 -0.00034 -0.00136 0.00721 0.00566 0.02636 D50 -2.94724 -0.00030 -0.00158 -0.00304 -0.00461 -2.95185 D51 0.18917 -0.00021 -0.00069 -0.00341 -0.00409 0.18507 D52 0.11586 -0.00060 0.00088 -0.02218 -0.02130 0.09456 D53 -3.03092 -0.00051 0.00177 -0.02255 -0.02078 -3.05170 D54 -3.12530 -0.00000 -0.00006 -0.00000 -0.00007 -3.12537 D55 0.03393 -0.00009 -0.00020 -0.00165 -0.00185 0.03209 D56 0.02126 -0.00010 -0.00092 0.00030 -0.00062 0.02065 D57 -3.10269 -0.00018 -0.00105 -0.00135 -0.00240 -3.10509 D58 3.12926 0.00003 -0.00004 0.00020 0.00016 3.12942 D59 -0.02307 0.00001 0.00065 -0.00318 -0.00254 -0.02561 D60 -0.01724 0.00009 0.00080 -0.00021 0.00059 -0.01665 D61 3.11362 0.00006 0.00149 -0.00359 -0.00211 3.11151 D62 -0.00998 0.00006 0.00038 0.00016 0.00055 -0.00944 D63 -3.14102 0.00001 0.00035 -0.00109 -0.00074 3.14142 D64 3.11429 0.00013 0.00050 0.00176 0.00226 3.11655 D65 -0.01675 0.00007 0.00047 0.00050 0.00097 -0.01578 D66 -0.00624 0.00002 0.00031 -0.00069 -0.00037 -0.00661 D67 -3.13582 -0.00008 -0.00010 -0.00185 -0.00195 -3.13776 D68 3.12475 0.00007 0.00034 0.00058 0.00093 3.12568 D69 -0.00483 -0.00003 -0.00007 -0.00057 -0.00065 -0.00548 D70 0.01020 -0.00003 -0.00043 0.00076 0.00033 0.01053 D71 -3.12944 -0.00007 -0.00072 0.00078 0.00005 -3.12939 D72 3.13978 0.00007 -0.00002 0.00192 0.00190 -3.14151 D73 0.00013 0.00003 -0.00031 0.00194 0.00163 0.00176 D74 0.00190 -0.00004 -0.00015 -0.00032 -0.00047 0.00143 D75 -3.12920 -0.00002 -0.00082 0.00289 0.00206 -3.12714 D76 3.14156 -0.00000 0.00014 -0.00035 -0.00020 3.14136 D77 0.01046 0.00002 -0.00053 0.00287 0.00233 0.01279 D78 -3.09745 0.00011 -0.00110 0.00630 0.00527 -3.09218 D79 0.01426 0.00019 -0.00108 0.00775 0.00673 0.02100 D80 0.02049 -0.00024 -0.00109 -0.00377 -0.00487 0.01562 D81 3.13221 -0.00016 -0.00106 -0.00232 -0.00341 3.12880 D82 3.10015 -0.00005 0.00105 -0.00638 -0.00528 3.09487 D83 -0.08303 0.00007 0.00161 -0.00576 -0.00410 -0.08713 D84 -0.01778 0.00021 0.00103 0.00338 0.00441 -0.01337 D85 3.08223 0.00033 0.00159 0.00401 0.00559 3.08781 D86 -0.01046 0.00014 0.00040 0.00223 0.00263 -0.00783 D87 3.13031 0.00005 0.00035 -0.00015 0.00019 3.13051 D88 -3.12270 0.00006 0.00038 0.00073 0.00113 -3.12157 D89 0.01807 -0.00003 0.00034 -0.00166 -0.00131 0.01676 D90 -0.00313 0.00004 0.00040 -0.00004 0.00035 -0.00278 D91 -3.13185 -0.00010 0.00001 -0.00302 -0.00301 -3.13486 D92 3.13929 0.00013 0.00044 0.00236 0.00280 -3.14109 D93 0.01057 -0.00001 0.00006 -0.00062 -0.00056 0.01001 D94 0.00584 -0.00007 -0.00046 -0.00035 -0.00081 0.00503 D95 -3.12162 -0.00010 -0.00063 -0.00085 -0.00147 -3.12310 D96 3.13457 0.00008 -0.00007 0.00263 0.00255 3.13712 D97 0.00711 0.00005 -0.00025 0.00213 0.00188 0.00899 D98 0.00495 -0.00007 -0.00027 -0.00142 -0.00168 0.00327 D99 -3.09534 -0.00014 -0.00082 -0.00187 -0.00267 -3.09801 D100 3.13249 -0.00004 -0.00009 -0.00095 -0.00104 3.13145 D101 0.03220 -0.00011 -0.00064 -0.00139 -0.00202 0.03017 D102 3.06949 0.00123 0.00352 0.07050 0.07429 -3.13941 D103 -0.00098 -0.00135 -0.00282 -0.07884 -0.08193 -0.08290 D104 3.10614 0.00000 -0.00036 0.00239 0.00202 3.10816 D105 -1.08922 -0.00036 -0.00057 -0.00008 -0.00066 -1.08988 D106 1.01086 0.00043 -0.00023 0.00575 0.00553 1.01639 D107 -3.05162 -0.00044 -0.01591 0.06647 0.05050 -3.00112 D108 0.08911 0.00140 0.00778 -0.01140 -0.00355 0.08556 D109 3.10470 0.00019 -0.00149 0.01740 0.01590 3.12060 D110 -1.08909 -0.00018 -0.00184 0.01530 0.01345 -1.07564 D111 1.01125 0.00089 -0.00173 0.02427 0.02255 1.03379 Item Value Threshold Converged? Maximum Force 0.007244 0.000450 NO RMS Force 0.001480 0.000300 NO Maximum Displacement 0.425036 0.001800 NO RMS Displacement 0.116498 0.001200 NO Predicted change in Energy=-2.434032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057523 -0.155664 -0.145835 2 6 0 -0.001235 0.020139 1.421464 3 6 0 1.347741 -0.107829 2.112459 4 6 0 2.453666 0.155287 1.381641 5 1 0 3.423031 0.199497 1.871477 6 6 0 2.418031 0.518499 -0.020315 7 6 0 1.306391 0.433629 -0.783321 8 6 0 1.282785 0.776310 -2.228596 9 6 0 2.468653 1.108571 -2.917760 10 6 0 2.459580 1.449410 -4.263701 11 6 0 1.262701 1.461941 -4.983536 12 6 0 0.081438 1.119890 -4.332661 13 6 0 0.090466 0.782243 -2.979987 14 1 0 -0.854511 0.510204 -2.523376 15 1 0 -0.859968 1.112549 -4.878877 16 1 0 1.256363 1.725582 -6.038960 17 1 0 3.395427 1.699617 -4.759663 18 1 0 3.421842 1.087314 -2.398200 19 1 0 3.353537 0.872889 -0.444023 20 6 0 1.424727 -0.331086 3.576758 21 6 0 0.409069 0.102764 4.449155 22 6 0 0.523717 -0.062841 5.828405 23 6 0 1.649669 -0.673821 6.375443 24 6 0 2.662343 -1.122261 5.524911 25 6 0 2.550262 -0.955229 4.149628 26 1 0 3.330256 -1.347792 3.502549 27 1 0 3.540011 -1.616990 5.936663 28 1 0 1.735362 -0.808224 7.451589 29 1 0 -0.273838 0.292351 6.478556 30 1 0 -0.474365 0.600446 4.060537 31 6 0 -1.050772 -0.940880 1.990988 32 8 0 -0.853511 -2.094082 2.298642 33 8 0 -2.220457 -0.294895 2.210590 34 6 0 -3.276207 -1.109962 2.749887 35 1 0 -4.122435 -0.435966 2.896252 36 1 0 -3.533977 -1.905624 2.043850 37 1 0 -2.966435 -1.557033 3.699748 38 1 0 -0.375651 1.038856 1.599840 39 6 0 -0.068251 -1.624661 -0.599075 40 8 0 0.841862 -2.409153 -0.716022 41 8 0 -1.371429 -1.946995 -0.786595 42 6 0 -1.617989 -3.343855 -1.034679 43 1 0 -2.700771 -3.436999 -1.140218 44 1 0 -1.112158 -3.661479 -1.952008 45 1 0 -1.256337 -3.939636 -0.191394 46 1 0 -0.834268 0.358202 -0.510152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.578222 0.000000 3 C 2.601316 1.521048 0.000000 4 C 2.858562 2.458941 1.351442 0.000000 5 H 3.939840 3.458364 2.111717 1.086997 0.000000 6 C 2.458099 2.860059 2.467090 1.448680 2.165795 7 C 1.520962 2.596524 2.946256 2.465922 3.403371 8 C 2.589929 3.942517 4.430652 3.845834 4.660898 9 C 3.885280 5.110175 5.295202 4.403841 4.967297 10 C 5.030205 6.357635 6.657071 5.791776 6.334898 11 C 5.241416 6.685832 7.268050 6.606149 7.297396 12 C 4.376885 5.858860 6.682094 6.261882 7.106666 13 C 2.985494 4.467884 5.320336 5.000158 5.914583 14 H 2.632088 4.065711 5.169414 5.130220 6.140736 15 H 4.985162 6.451751 7.432502 7.147769 8.046430 16 H 6.301208 7.755515 8.355559 7.678846 8.342566 17 H 5.989247 7.250124 7.394994 6.402147 6.798761 18 H 4.235184 5.238907 5.106496 4.011637 4.361005 19 H 3.465624 3.932139 3.394205 2.158186 2.412432 20 C 3.969599 2.608067 1.483220 2.472613 2.680060 21 C 4.615658 3.056483 2.526975 3.686839 3.967084 22 C 5.993121 4.438872 3.806481 4.852421 4.912445 23 C 6.732791 5.267729 4.310979 5.125611 4.918659 24 C 6.314805 5.023744 3.795007 4.340779 3.958948 25 C 5.030314 3.860616 2.512807 2.984013 2.699090 26 H 5.044071 4.159444 2.720335 2.743339 2.250134 27 H 7.159607 5.967213 4.659201 5.006929 4.454104 28 H 7.807806 6.329641 5.398807 6.187777 5.916196 29 H 6.647787 5.071744 4.674662 5.782440 5.907676 30 H 4.306759 2.743230 2.759843 3.993497 4.488033 31 C 2.531975 1.532790 2.541967 3.722093 4.618405 32 O 3.250064 2.442488 2.970754 4.103410 4.871528 33 O 3.280444 2.376323 3.574446 4.768359 5.675243 34 C 4.517703 3.710428 4.774043 6.025313 6.882302 35 H 5.177346 4.400832 5.535778 6.774122 7.641207 36 H 4.555870 4.071387 5.202686 6.366926 7.270571 37 H 5.088876 4.058381 4.819937 6.138661 6.874100 38 H 2.159143 1.099904 2.132544 2.972094 3.899782 39 C 1.542465 2.606231 3.414415 3.667631 4.649756 40 O 2.453266 3.343818 3.681346 3.684352 4.490282 41 O 2.379358 3.259229 4.379604 4.873622 5.887243 42 C 3.709710 4.467996 5.401102 5.887357 6.812707 43 H 4.400471 5.079519 6.168771 6.769971 7.732746 44 H 4.113533 5.115542 5.932910 6.196452 7.077720 45 H 4.005839 4.456053 5.174138 5.745168 6.579084 46 H 1.091822 2.130581 3.443318 3.798759 4.880773 6 7 8 9 10 6 C 0.000000 7 C 1.350972 0.000000 8 C 2.496348 1.485533 0.000000 9 C 2.957352 2.522346 1.411250 0.000000 10 C 4.344496 3.804563 2.445315 1.388456 0.000000 11 C 5.182512 4.324481 2.839047 2.417979 1.396725 12 C 4.941423 3.816972 2.447115 2.775044 2.401854 13 C 3.774491 2.534827 1.409343 2.401277 2.775920 14 H 4.120062 2.775455 2.173876 3.399558 3.859279 15 H 5.890993 4.682694 3.424681 3.863381 3.392834 16 H 6.247448 5.412337 3.926919 3.404738 2.162302 17 H 4.981141 4.666701 3.423749 2.144960 1.088297 18 H 2.643014 2.740488 2.168192 1.085802 2.130060 19 H 1.086412 2.121056 2.735332 2.637790 3.965031 20 C 3.827190 4.428214 5.911735 6.733584 8.106410 21 C 4.917818 5.319160 6.768264 7.715242 9.051625 22 C 6.175266 6.676375 8.136069 9.036060 10.386774 23 C 6.551162 7.252047 8.733096 9.497961 10.879129 24 C 5.788032 6.637257 8.100902 8.734576 10.122822 25 C 4.424679 5.273531 6.729522 7.363009 8.750692 26 H 4.089715 5.063414 6.445926 6.927946 8.300424 27 H 6.426876 7.372400 8.803091 9.326161 10.705959 28 H 7.619421 8.339062 9.819448 10.570487 11.952800 29 H 7.037942 7.433165 8.858430 9.822332 11.144794 30 H 5.002602 5.163514 6.532358 7.590531 8.866888 31 C 4.267052 3.891309 5.118508 6.378276 7.560238 32 O 4.786036 4.533541 5.770511 6.964525 8.160714 33 O 5.210962 4.683258 5.755567 7.089248 8.176906 34 C 6.538368 5.988859 7.009117 8.369439 9.414885 35 H 7.224615 6.615709 7.546527 8.923607 9.906689 36 H 6.750078 6.074056 6.974794 8.350719 9.325459 37 H 6.865798 6.505204 7.658042 8.968669 10.094397 38 H 3.271137 2.979098 4.180462 5.338879 6.525964 39 C 3.333122 2.481964 3.200827 4.391211 5.410113 40 O 3.396979 2.881271 3.553796 4.457407 5.485576 41 O 4.585396 3.583030 4.067015 5.350194 6.188899 42 C 5.677691 4.783781 5.178386 6.330145 7.073086 43 H 6.565233 5.582695 5.899598 7.109487 7.762884 44 H 5.802232 4.897460 5.050368 6.042207 6.649994 45 H 5.779725 5.103273 5.730399 6.840542 7.709315 46 H 3.292884 2.159336 2.758582 4.155588 5.111683 11 12 13 14 15 11 C 0.000000 12 C 1.391409 0.000000 13 C 2.418745 1.394207 0.000000 14 H 3.382421 2.126318 1.084196 0.000000 15 H 2.153776 1.088417 2.149002 2.431303 0.000000 16 H 1.087873 2.158418 3.406834 4.276945 2.490072 17 H 2.157575 3.391303 3.864141 4.947490 4.297354 18 H 3.389130 3.860247 3.395528 4.316934 4.948566 19 H 5.032470 5.088138 4.133638 4.707750 6.122009 20 C 8.747561 8.152831 6.783116 6.566150 8.877031 21 C 9.568265 8.846591 7.466951 7.097804 9.467962 22 C 10.943908 10.239224 8.859438 8.484111 10.860111 23 C 11.564498 10.969969 9.595588 9.319968 11.668295 24 C 10.911670 10.433601 9.087078 8.933539 11.208919 25 C 9.534946 9.074714 7.739562 7.633410 9.870121 26 H 9.175130 8.833730 7.553579 7.568103 9.688114 27 H 11.572238 11.176370 9.857095 9.767755 11.991084 28 H 12.649481 12.054942 10.679562 10.389688 12.746196 29 H 11.623615 10.848661 9.478225 9.023271 11.402086 30 H 9.249585 8.427604 7.065484 6.595496 8.962369 31 C 7.731086 6.746644 5.383510 4.745909 7.172728 32 O 8.375785 7.428185 6.085086 5.480344 7.861254 33 O 8.183783 7.079157 5.782965 4.992437 7.354752 34 C 9.328568 8.149141 6.909876 6.024687 8.305167 35 H 9.731022 8.505904 7.332309 6.398979 8.572877 36 H 9.150560 7.929997 6.752789 5.820251 8.011482 37 H 10.119249 8.998613 7.709456 6.889192 9.228038 38 H 6.797355 5.950635 4.610633 4.184458 6.497213 39 C 5.524675 4.636230 3.389266 2.979730 5.141580 40 O 5.777036 5.110036 3.984362 3.829733 5.712090 41 O 6.014466 4.908278 3.794318 3.053104 5.135093 42 C 6.854744 5.804288 4.871112 4.201535 5.933970 43 H 7.381044 6.220741 5.383100 4.571894 6.169645 44 H 6.409333 5.472994 4.716960 4.218505 5.605489 45 H 7.647693 6.673720 5.646793 5.039909 6.903201 46 H 5.062280 4.003780 2.671148 2.019055 4.433448 16 17 18 19 20 16 H 0.000000 17 H 2.492563 0.000000 18 H 4.283903 2.439697 0.000000 19 H 6.035606 4.394313 1.967092 0.000000 20 C 9.834646 8.803598 6.457588 4.619150 0.000000 21 C 10.646690 9.811759 7.545357 5.762480 1.407431 22 C 12.023709 11.111263 8.797671 6.944554 2.440018 23 C 12.650265 11.518310 9.122445 7.197263 2.828551 24 C 11.992085 10.689849 8.260432 6.331394 2.439867 25 C 10.614530 9.334773 6.914165 5.008882 1.408745 26 H 10.236554 8.806537 6.384117 4.528509 2.161074 27 H 12.641336 11.199651 8.763398 6.851819 3.420106 28 H 13.734792 12.576158 10.171313 8.233184 3.916436 29 H 12.691882 11.905523 9.648151 7.836898 3.419682 30 H 10.308307 9.694297 7.558621 5.917611 2.169872 31 C 8.770003 8.503659 6.586564 5.349484 3.002434 32 O 9.410474 9.070022 7.103538 5.833043 3.151523 33 O 9.177455 9.170641 7.415321 6.283319 3.892953 34 C 10.287289 10.430617 8.728956 7.621435 4.836232 35 H 10.650904 10.940384 9.341719 8.292207 5.589731 36 H 10.072975 10.358677 8.779117 7.832464 5.423810 37 H 11.110806 11.074326 9.218873 7.938350 4.560742 38 H 7.841322 7.422999 5.514311 4.255792 3.004381 39 C 6.524652 6.352825 4.772044 4.239154 4.619513 40 O 6.752889 6.305055 4.659538 4.141774 4.804794 41 O 6.926792 7.197636 5.897436 5.513112 5.428489 42 C 7.681401 8.027855 6.847945 6.545676 6.292873 43 H 8.143023 8.754932 7.716108 7.464213 6.994018 44 H 7.164740 7.546032 6.580827 6.540408 6.935023 45 H 8.520703 8.620276 7.212876 6.668970 5.865893 46 H 6.066974 6.143945 4.712834 4.219833 4.720277 21 22 23 24 25 21 C 0.000000 22 C 1.393879 0.000000 23 C 2.419247 1.392951 0.000000 24 C 2.781220 2.405868 1.396429 0.000000 25 C 2.407025 2.778764 2.417542 1.389915 0.000000 26 H 3.396102 3.864888 3.395899 2.141710 1.086834 27 H 3.869500 3.394867 2.157658 1.088392 2.147330 28 H 3.406400 2.158334 1.087887 2.161019 3.404206 29 H 2.149598 1.088555 2.154994 3.395839 3.867285 30 H 1.085894 2.135761 3.390290 3.866659 3.402415 31 C 3.043503 4.239780 5.156272 5.129204 4.198497 32 O 3.323393 4.299060 4.990326 4.869751 4.038416 33 O 3.476163 4.546749 5.698022 5.959110 5.191884 34 C 4.235502 5.001316 6.131813 6.554944 5.994244 35 H 4.820401 5.506676 6.743777 7.308493 6.809219 36 H 5.036538 5.846673 6.866601 7.150232 6.508111 37 H 3.835435 4.352580 5.408125 5.933244 5.567630 38 H 3.100105 4.461318 5.462743 5.413503 4.363343 39 C 5.356907 6.640949 7.245636 6.723968 5.463967 40 O 5.759869 6.959592 7.345257 6.627177 5.357898 41 O 5.897861 7.134412 7.876724 7.535689 6.381971 42 C 6.786795 7.902777 8.527401 8.141556 7.068019 43 H 7.310411 8.387131 9.112992 8.862559 7.855890 44 H 7.580141 8.727033 9.268237 8.752074 7.613611 45 H 6.375678 7.378083 7.888838 7.481296 6.499335 46 H 5.119166 6.496053 7.392322 7.130221 5.907089 26 27 28 29 30 26 H 0.000000 27 H 2.457921 0.000000 28 H 4.292987 2.491156 0.000000 29 H 4.953401 4.299381 2.488964 0.000000 30 H 4.310698 4.955006 4.285613 2.445802 0.000000 31 C 4.652290 6.091040 6.131746 4.718342 2.644043 32 O 4.417040 5.724146 5.908346 4.847964 3.241683 33 O 5.795529 6.986740 6.586356 4.727548 2.696809 34 C 6.653451 7.541449 6.878436 4.988354 3.534632 35 H 7.532704 8.327785 7.429903 5.308017 3.967131 36 H 7.039650 8.079517 7.629801 5.926737 4.439441 37 H 6.303252 6.880496 6.061677 4.288598 3.315916 38 H 4.801056 6.418252 6.489302 4.936548 2.501395 39 C 5.333837 7.465620 8.290524 7.335534 5.179577 40 O 5.011479 7.222586 8.370853 7.765620 5.797038 41 O 6.392311 8.332667 8.877873 7.681262 5.548772 42 C 7.003987 8.842321 9.470541 8.454433 6.544205 43 H 7.892614 9.609476 10.020423 8.822911 6.950230 44 H 7.405429 9.383695 10.231181 9.349329 7.397397 45 H 6.434260 8.121128 8.784714 7.960103 6.269190 46 H 6.029547 8.037234 8.447063 7.011452 4.591232 31 32 33 34 35 31 C 0.000000 32 O 1.209726 0.000000 33 O 1.354136 2.261276 0.000000 34 C 2.357345 2.653595 1.438674 0.000000 35 H 3.241844 3.713806 2.026710 1.091694 0.000000 36 H 2.664550 2.699135 2.085086 1.094536 1.797989 37 H 2.639937 2.591518 2.089753 1.094563 1.799648 38 H 2.127943 3.245301 2.356950 3.788568 4.230150 39 C 2.853302 3.038710 3.780805 4.665988 5.483313 40 O 3.614664 3.473005 4.734231 5.537049 6.448739 41 O 2.971541 3.131862 3.526103 4.103109 4.838864 42 C 3.905213 3.641070 4.493428 4.697116 5.493659 43 H 4.330999 4.128142 4.618596 4.569369 5.226893 44 H 4.790891 4.537803 5.467123 5.770715 6.555251 45 H 3.714510 3.125479 4.470256 4.553906 5.479395 46 H 2.826693 3.728726 3.122578 4.329714 4.800660 36 37 38 39 40 36 H 0.000000 37 H 1.784829 0.000000 38 H 4.340752 4.226158 0.000000 39 C 4.367522 5.184971 3.467571 0.000000 40 O 5.197923 5.893068 4.328316 1.207232 0.000000 41 O 3.562267 4.777382 3.949931 1.355484 2.262129 42 C 3.900880 5.236968 5.262343 2.355221 2.650675 43 H 3.630101 5.199049 5.739980 3.241538 3.713040 44 H 4.991504 6.309467 5.937273 2.658721 2.629483 45 H 3.784332 4.872598 5.363721 2.633792 2.649539 46 H 4.351582 5.092889 2.263998 2.127542 3.241920 41 42 43 44 45 41 O 0.000000 42 C 1.439985 0.000000 43 H 2.027883 1.091894 0.000000 44 H 2.089225 1.094642 1.798078 0.000000 45 H 2.082817 1.094018 1.799806 1.788273 0.000000 46 H 2.383043 3.820284 4.276022 4.279486 4.330261 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868037 0.346299 -0.310695 2 6 0 0.650824 0.150306 -0.692053 3 6 0 1.293465 -1.081308 -0.072598 4 6 0 0.481684 -2.105015 0.272989 5 1 0 0.914715 -3.047597 0.597931 6 6 0 -0.957747 -2.073411 0.112634 7 6 0 -1.647172 -0.955583 -0.204037 8 6 0 -3.126490 -0.921184 -0.335342 9 6 0 -3.911976 -2.050806 -0.021343 10 6 0 -5.293721 -2.039646 -0.157242 11 6 0 -5.952693 -0.891840 -0.603491 12 6 0 -5.203557 0.242078 -0.901894 13 6 0 -3.815694 0.228846 -0.769708 14 1 0 -3.279820 1.142357 -1.001693 15 1 0 -5.699390 1.150037 -1.240143 16 1 0 -7.035636 -0.882232 -0.706490 17 1 0 -5.864430 -2.931267 0.095135 18 1 0 -3.438284 -2.954141 0.350901 19 1 0 -1.474170 -3.017322 0.263063 20 6 0 2.769759 -1.216815 -0.026389 21 6 0 3.603732 -0.588113 -0.969833 22 6 0 4.985158 -0.772672 -0.947492 23 6 0 5.574289 -1.581539 0.021513 24 6 0 4.764374 -2.203739 0.973835 25 6 0 3.386513 -2.022533 0.950851 26 1 0 2.778276 -2.482470 1.725263 27 1 0 5.212152 -2.824712 1.747453 28 1 0 6.653143 -1.719945 0.041904 29 1 0 5.603275 -0.281325 -1.696800 30 1 0 3.178529 0.034206 -1.751554 31 6 0 1.414688 1.440062 -0.371917 32 8 0 1.896895 1.722781 0.700922 33 8 0 1.577458 2.188335 -1.488733 34 6 0 2.288053 3.424526 -1.297235 35 1 0 2.359860 3.878794 -2.287326 36 1 0 1.732898 4.074482 -0.613590 37 1 0 3.283450 3.232967 -0.884249 38 1 0 0.677362 0.030274 -1.785066 39 6 0 -1.070262 1.138149 0.997464 40 8 0 -1.097902 0.670629 2.110149 41 8 0 -1.145379 2.465750 0.734463 42 6 0 -1.151812 3.312352 1.899271 43 1 0 -1.193096 4.335085 1.519079 44 1 0 -2.026575 3.096143 2.520789 45 1 0 -0.239551 3.149718 2.480827 46 1 0 -1.271552 0.966498 -1.113568 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3567038 0.1317789 0.1094587 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2279.8626982748 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.32D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 0.001042 -0.000947 0.005640 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26863394 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000909249 0.001929682 -0.003300317 2 6 -0.001611943 -0.002988844 -0.004843330 3 6 0.000292747 -0.002057597 0.004404857 4 6 0.001460578 0.002721327 -0.001358044 5 1 -0.000751984 -0.000693903 0.000190018 6 6 0.002061938 -0.000869238 0.002231965 7 6 -0.000648628 0.001222807 -0.003976600 8 6 0.000045610 -0.000574273 0.002276518 9 6 0.001664491 0.000290927 0.000752771 10 6 0.001404545 0.000496761 -0.001074448 11 6 0.000143815 0.000498217 -0.002097712 12 6 -0.001486022 -0.000046709 -0.001177965 13 6 -0.000772217 -0.000870893 0.001434254 14 1 -0.000015206 -0.000030305 0.001186829 15 1 0.000750061 -0.000041685 0.000762943 16 1 0.000009511 -0.000180014 0.000918436 17 1 -0.000669432 -0.000285408 0.000617272 18 1 -0.000849675 0.000160066 -0.000715704 19 1 -0.001156319 0.000353433 0.000590115 20 6 0.000439360 -0.000373639 -0.001708093 21 6 -0.000090193 0.001485545 -0.000122657 22 6 -0.001749268 0.000858541 0.000717718 23 6 0.000912690 -0.000655791 0.001704653 24 6 0.001097952 -0.000582740 0.001904905 25 6 0.000477290 -0.001234315 -0.002382409 26 1 -0.000683304 0.000512035 -0.000078266 27 1 -0.000753919 0.000387084 -0.000535730 28 1 -0.000067742 0.000116323 -0.000871698 29 1 0.000682113 -0.000254022 -0.000727624 30 1 -0.000046096 -0.000240405 -0.000888834 31 6 0.003761195 0.005162072 0.012381888 32 8 -0.002145770 -0.001687672 -0.006393955 33 8 -0.001052343 -0.001190158 -0.003646915 34 6 0.000026834 -0.000406025 -0.000051073 35 1 0.000733850 -0.000550761 -0.000299442 36 1 -0.000163162 0.000444185 0.001023131 37 1 -0.000309667 0.000363419 -0.001084714 38 1 0.000327240 -0.000782484 -0.001343862 39 6 -0.000336669 -0.002119853 0.010044475 40 8 0.000023314 0.001474660 -0.002755238 41 8 0.000025257 0.000510862 -0.000725409 42 6 0.000380164 -0.000048783 -0.000758058 43 1 0.000865729 0.000219397 0.000015293 44 1 -0.000566557 -0.000139037 0.001195074 45 1 -0.000332643 0.000344595 -0.000894063 46 1 -0.000418275 -0.000647381 -0.000540956 ------------------------------------------------------------------- Cartesian Forces: Max 0.012381888 RMS 0.002019024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004636487 RMS 0.001135561 Search for a local minimum. Step number 6 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.44D-04 DEPred=-2.43D-03 R= 3.06D-01 Trust test= 3.06D-01 RLast= 5.00D-01 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00290 0.00321 0.00394 0.01129 0.01511 Eigenvalues --- 0.01523 0.01651 0.01738 0.01843 0.02030 Eigenvalues --- 0.02165 0.02202 0.02556 0.02614 0.02666 Eigenvalues --- 0.02676 0.02722 0.02734 0.02770 0.02772 Eigenvalues --- 0.02780 0.02785 0.02816 0.02828 0.02829 Eigenvalues --- 0.02831 0.02869 0.02870 0.02875 0.02878 Eigenvalues --- 0.02889 0.02891 0.02906 0.02906 0.03541 Eigenvalues --- 0.04250 0.04709 0.05256 0.05752 0.06132 Eigenvalues --- 0.06732 0.10280 0.10365 0.10761 0.10783 Eigenvalues --- 0.14324 0.15545 0.15678 0.15904 0.15953 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16009 0.16069 0.18110 Eigenvalues --- 0.20039 0.21887 0.21988 0.22000 0.22001 Eigenvalues --- 0.22160 0.22581 0.23007 0.23402 0.23564 Eigenvalues --- 0.24825 0.24908 0.24930 0.24958 0.24979 Eigenvalues --- 0.25000 0.25005 0.25111 0.25970 0.27919 Eigenvalues --- 0.28840 0.29073 0.29273 0.30363 0.31465 Eigenvalues --- 0.31747 0.31923 0.31948 0.31998 0.32037 Eigenvalues --- 0.32066 0.32114 0.32966 0.33120 0.33130 Eigenvalues --- 0.33167 0.33191 0.33228 0.33568 0.33654 Eigenvalues --- 0.33676 0.33761 0.33808 0.34024 0.41678 Eigenvalues --- 0.43664 0.45886 0.49851 0.49939 0.49980 Eigenvalues --- 0.50066 0.52023 0.52153 0.52245 0.52351 Eigenvalues --- 0.53198 0.54836 0.54922 0.55074 0.56325 Eigenvalues --- 0.56454 0.56554 0.57416 0.57430 0.59184 Eigenvalues --- 0.98999 0.99078 RFO step: Lambda=-2.71499314D-03 EMin= 2.89616393D-03 Quartic linear search produced a step of -0.38568. Iteration 1 RMS(Cart)= 0.10070298 RMS(Int)= 0.00215547 Iteration 2 RMS(Cart)= 0.00475627 RMS(Int)= 0.00063498 Iteration 3 RMS(Cart)= 0.00000811 RMS(Int)= 0.00063497 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98241 -0.00369 0.00051 -0.00672 -0.00627 2.97614 R2 2.87420 0.00001 -0.00189 0.00798 0.00606 2.88026 R3 2.91484 -0.00203 -0.00129 0.00043 -0.00086 2.91398 R4 2.06324 0.00022 0.00086 -0.00414 -0.00328 2.05996 R5 2.87436 0.00117 -0.00249 0.01272 0.01018 2.88454 R6 2.89655 -0.00120 0.00098 -0.00544 -0.00447 2.89209 R7 2.07852 -0.00105 -0.00026 -0.00378 -0.00404 2.07448 R8 2.55385 0.00121 0.00116 -0.00137 -0.00018 2.55368 R9 2.80288 -0.00294 0.00192 -0.00854 -0.00661 2.79627 R10 2.05413 -0.00061 -0.00122 0.00169 0.00047 2.05460 R11 2.73761 -0.00038 0.00058 -0.00019 0.00047 2.73808 R12 2.55297 0.00222 0.00066 0.00118 0.00188 2.55485 R13 2.05302 -0.00111 -0.00153 0.00195 0.00042 2.05344 R14 2.80725 -0.00294 0.00161 -0.00815 -0.00653 2.80072 R15 2.66688 0.00107 0.00268 -0.00479 -0.00212 2.66476 R16 2.66327 -0.00062 0.00150 -0.00231 -0.00082 2.66246 R17 2.62380 0.00110 0.00103 0.00045 0.00148 2.62528 R18 2.05187 -0.00109 -0.00174 0.00270 0.00096 2.05283 R19 2.63943 0.00123 0.00100 0.00120 0.00220 2.64163 R20 2.05658 -0.00092 0.00043 -0.00489 -0.00447 2.05212 R21 2.62938 0.00137 0.00095 0.00165 0.00261 2.63199 R22 2.05578 -0.00093 0.00022 -0.00432 -0.00410 2.05168 R23 2.63467 0.00100 0.00091 0.00055 0.00147 2.63614 R24 2.05681 -0.00103 0.00040 -0.00514 -0.00474 2.05207 R25 2.04883 0.00052 0.00027 -0.00102 -0.00076 2.04808 R26 2.65966 -0.00019 0.00186 -0.00287 -0.00100 2.65866 R27 2.66214 -0.00041 0.00301 -0.00717 -0.00415 2.65799 R28 2.63405 0.00055 0.00092 0.00005 0.00097 2.63502 R29 2.05204 0.00025 -0.00042 0.00049 0.00007 2.05211 R30 2.63230 0.00174 0.00085 0.00218 0.00303 2.63533 R31 2.05707 -0.00102 0.00039 -0.00511 -0.00472 2.05235 R32 2.63887 0.00074 0.00105 0.00052 0.00157 2.64044 R33 2.05581 -0.00088 0.00018 -0.00406 -0.00388 2.05192 R34 2.62656 0.00165 0.00061 0.00219 0.00280 2.62936 R35 2.05676 -0.00099 0.00048 -0.00529 -0.00481 2.05195 R36 2.05382 -0.00063 -0.00127 0.00163 0.00036 2.05418 R37 2.28605 -0.00037 -0.00008 -0.00057 -0.00065 2.28540 R38 2.55895 -0.00064 0.00055 -0.00292 -0.00238 2.55657 R39 2.71870 -0.00028 0.00009 -0.00075 -0.00066 2.71804 R40 2.06300 -0.00095 0.00078 -0.00651 -0.00573 2.05728 R41 2.06837 -0.00094 0.00066 -0.00601 -0.00535 2.06303 R42 2.06842 -0.00118 0.00071 -0.00678 -0.00606 2.06236 R43 2.28134 -0.00067 0.00021 -0.00165 -0.00145 2.27989 R44 2.56149 -0.00041 0.00076 -0.00301 -0.00226 2.55924 R45 2.72118 -0.00035 0.00042 -0.00165 -0.00123 2.71995 R46 2.06338 -0.00088 0.00074 -0.00616 -0.00542 2.05796 R47 2.06857 -0.00122 0.00083 -0.00710 -0.00627 2.06230 R48 2.06740 -0.00099 0.00081 -0.00676 -0.00595 2.06145 A1 1.98629 0.00088 0.00671 -0.02091 -0.01430 1.97199 A2 1.97671 -0.00434 -0.00834 0.00901 0.00076 1.97747 A3 1.82196 0.00079 0.00116 0.00308 0.00427 1.82623 A4 1.88892 0.00266 -0.00334 0.01506 0.01172 1.90064 A5 1.92673 -0.00079 -0.00081 0.00657 0.00587 1.93259 A6 1.85832 0.00070 0.00486 -0.01305 -0.00826 1.85006 A7 1.99189 0.00062 0.00445 -0.01310 -0.00884 1.98305 A8 1.90143 -0.00254 -0.00524 0.01012 0.00495 1.90638 A9 1.85136 0.00013 0.00390 -0.01466 -0.01069 1.84067 A10 1.96678 0.00184 -0.00213 0.01305 0.01100 1.97779 A11 1.88194 -0.00030 0.00093 0.00349 0.00440 1.88633 A12 1.86226 0.00017 -0.00186 -0.00006 -0.00198 1.86027 A13 2.05297 -0.00075 0.00088 -0.00419 -0.00347 2.04950 A14 2.10272 0.00069 -0.00819 0.02528 0.01717 2.11988 A15 2.11847 0.00003 0.00710 -0.02158 -0.01441 2.10406 A16 2.08748 -0.00069 0.00015 -0.00454 -0.00438 2.08310 A17 2.15557 0.00006 0.00197 -0.00660 -0.00468 2.15089 A18 2.03514 0.00070 -0.00242 0.01232 0.00991 2.04505 A19 2.15443 -0.00036 0.00073 -0.00322 -0.00251 2.15192 A20 2.02420 0.00022 -0.00090 0.00640 0.00552 2.02972 A21 2.10455 0.00014 0.00016 -0.00319 -0.00302 2.10154 A22 2.05247 -0.00042 0.00020 0.00056 0.00064 2.05311 A23 2.07613 -0.00358 -0.00865 0.01772 0.00915 2.08528 A24 2.15084 0.00401 0.00892 -0.01910 -0.01011 2.14073 A25 2.11304 0.00381 0.00818 -0.01886 -0.01068 2.10236 A26 2.13308 -0.00464 -0.00732 0.01237 0.00505 2.13812 A27 2.03706 0.00082 -0.00087 0.00650 0.00564 2.04270 A28 2.12432 -0.00057 0.00000 -0.00281 -0.00280 2.12151 A29 2.09369 0.00054 0.00073 -0.00270 -0.00196 2.09173 A30 2.06507 0.00003 -0.00075 0.00553 0.00478 2.06985 A31 2.10295 0.00001 0.00028 -0.00029 -0.00001 2.10294 A32 2.08586 -0.00025 -0.00023 -0.00189 -0.00212 2.08374 A33 2.09434 0.00024 -0.00006 0.00220 0.00214 2.09647 A34 2.07626 -0.00012 -0.00005 0.00049 0.00044 2.07670 A35 2.10269 0.00005 0.00003 -0.00039 -0.00036 2.10234 A36 2.10419 0.00007 0.00001 -0.00007 -0.00006 2.10413 A37 2.10352 -0.00010 0.00004 -0.00022 -0.00018 2.10334 A38 2.09579 0.00035 0.00022 0.00177 0.00199 2.09778 A39 2.08388 -0.00024 -0.00026 -0.00155 -0.00181 2.08207 A40 2.12206 -0.00005 0.00058 -0.00361 -0.00303 2.11904 A41 2.10805 -0.00103 -0.00277 0.00332 0.00055 2.10860 A42 2.05299 0.00108 0.00220 0.00028 0.00248 2.05548 A43 2.12714 -0.00105 -0.00318 0.00803 0.00484 2.13198 A44 2.10554 -0.00012 0.00538 -0.01812 -0.01275 2.09280 A45 2.05000 0.00116 -0.00211 0.00971 0.00760 2.05760 A46 2.11457 -0.00024 0.00103 -0.00459 -0.00356 2.11101 A47 2.10196 -0.00073 -0.00132 0.00018 -0.00114 2.10082 A48 2.06632 0.00098 0.00028 0.00450 0.00478 2.07109 A49 2.10272 -0.00024 0.00041 -0.00150 -0.00110 2.10163 A50 2.08514 -0.00004 -0.00068 0.00040 -0.00027 2.08486 A51 2.09532 0.00028 0.00027 0.00109 0.00136 2.09668 A52 2.08042 -0.00000 -0.00062 0.00215 0.00153 2.08195 A53 2.10173 0.00000 0.00038 -0.00127 -0.00089 2.10085 A54 2.10100 0.00000 0.00022 -0.00085 -0.00062 2.10037 A55 2.10087 -0.00016 0.00037 -0.00078 -0.00042 2.10045 A56 2.09478 0.00026 0.00012 0.00133 0.00146 2.09624 A57 2.08746 -0.00010 -0.00050 -0.00054 -0.00103 2.08643 A58 2.11770 -0.00052 0.00089 -0.00490 -0.00400 2.11369 A59 2.08439 -0.00033 0.00112 -0.00627 -0.00515 2.07924 A60 2.08040 0.00085 -0.00203 0.01130 0.00927 2.08967 A61 2.19016 0.00055 0.00277 -0.00228 -0.00497 2.18520 A62 1.93116 0.00006 -0.00210 0.00956 0.00198 1.93314 A63 2.15840 -0.00013 -0.00027 0.00488 -0.00094 2.15746 A64 2.00910 -0.00013 0.00037 -0.00161 -0.00123 2.00787 A65 1.84348 -0.00027 0.00137 -0.00705 -0.00568 1.83780 A66 1.92076 0.00095 -0.00069 0.00720 0.00650 1.92725 A67 1.92732 -0.00010 -0.00152 0.00560 0.00407 1.93139 A68 1.93129 -0.00027 0.00051 -0.00235 -0.00183 1.92945 A69 1.93392 0.00008 0.00114 -0.00287 -0.00173 1.93219 A70 1.90658 -0.00038 -0.00078 -0.00052 -0.00131 1.90528 A71 2.19675 -0.00000 -0.00040 0.00250 0.00083 2.19758 A72 1.92359 -0.00050 -0.00031 0.00340 0.00181 1.92540 A73 2.16140 0.00064 0.00127 -0.00197 -0.00197 2.15943 A74 2.00328 0.00016 -0.00019 0.00016 -0.00003 2.00325 A75 1.84336 -0.00034 0.00118 -0.00679 -0.00560 1.83775 A76 1.92487 0.00071 -0.00092 0.00679 0.00586 1.93074 A77 1.91651 0.00023 -0.00106 0.00639 0.00532 1.92184 A78 1.93103 -0.00012 0.00063 -0.00222 -0.00159 1.92944 A79 1.93463 -0.00002 0.00206 -0.00582 -0.00376 1.93087 A80 1.91260 -0.00044 -0.00181 0.00157 -0.00026 1.91233 D1 -0.63908 -0.00034 0.02787 -0.08301 -0.05511 -0.69419 D2 -2.85409 -0.00120 0.03163 -0.09870 -0.06707 -2.92116 D3 1.43027 -0.00027 0.03431 -0.09597 -0.06166 1.36861 D4 1.52818 0.00044 0.02187 -0.07214 -0.05021 1.47797 D5 -0.68682 -0.00043 0.02563 -0.08783 -0.06217 -0.74900 D6 -2.68565 0.00051 0.02831 -0.08510 -0.05676 -2.74241 D7 -2.74089 -0.00038 0.02427 -0.08147 -0.05714 -2.79803 D8 1.32729 -0.00124 0.02803 -0.09716 -0.06911 1.25818 D9 -0.67153 -0.00031 0.03071 -0.09443 -0.06370 -0.73523 D10 0.46637 -0.00078 -0.01840 0.04976 0.03137 0.49773 D11 -2.76504 -0.00040 -0.01189 0.03888 0.02705 -2.73799 D12 -1.74751 0.00217 -0.00965 0.04136 0.03172 -1.71579 D13 1.30426 0.00256 -0.00314 0.03048 0.02741 1.33167 D14 2.50821 0.00024 -0.01312 0.04474 0.03157 2.53978 D15 -0.72319 0.00062 -0.00661 0.03386 0.02725 -0.69594 D16 -1.52420 -0.00188 -0.05013 0.02691 -0.02313 -1.54733 D17 1.56111 0.00069 -0.02876 0.10295 0.07431 1.63542 D18 0.69521 -0.00183 -0.04999 0.01793 -0.03216 0.66305 D19 -2.50266 0.00074 -0.02862 0.09398 0.06529 -2.43737 D20 2.76662 -0.00101 -0.05007 0.02642 -0.02369 2.74293 D21 -0.43125 0.00156 -0.02870 0.10246 0.07376 -0.35749 D22 0.42891 0.00091 -0.02090 0.06851 0.04761 0.47652 D23 -2.85467 0.00067 -0.02193 0.06280 0.04083 -2.81385 D24 2.60962 -0.00051 -0.02623 0.08254 0.05631 2.66593 D25 -0.67397 -0.00075 -0.02726 0.07683 0.04953 -0.62444 D26 -1.62296 0.00058 -0.02916 0.09226 0.06319 -1.55977 D27 1.37664 0.00034 -0.03018 0.08656 0.05641 1.43305 D28 1.50822 -0.00295 -0.05344 -0.05749 -0.11069 1.39753 D29 -1.72035 0.00292 0.00830 0.09520 0.10318 -1.61717 D30 -0.72104 -0.00315 -0.05359 -0.05809 -0.11136 -0.83240 D31 2.33358 0.00272 0.00816 0.09460 0.10252 2.43609 D32 -2.78324 -0.00393 -0.05236 -0.06967 -0.12175 -2.90498 D33 0.27138 0.00193 0.00939 0.08302 0.09213 0.36351 D34 3.00466 0.00000 -0.00137 0.00159 0.00027 3.00493 D35 -0.02602 -0.00071 0.00202 -0.01224 -0.01015 -0.03617 D36 0.00641 0.00019 0.00102 0.00330 0.00428 0.01069 D37 -3.02426 -0.00052 0.00441 -0.01053 -0.00614 -3.03041 D38 -0.47096 -0.00077 0.02789 -0.08155 -0.05364 -0.52460 D39 2.70548 -0.00072 0.02396 -0.06825 -0.04429 2.66119 D40 2.52324 -0.00109 0.02623 -0.08585 -0.05962 2.46362 D41 -0.58350 -0.00104 0.02230 -0.07255 -0.05027 -0.63378 D42 -0.18164 0.00005 0.00984 -0.02818 -0.01831 -0.19996 D43 2.96011 0.00043 0.00616 -0.02086 -0.01465 2.94546 D44 3.06780 -0.00057 0.01297 -0.04068 -0.02771 3.04009 D45 -0.07363 -0.00019 0.00930 -0.03336 -0.02405 -0.09768 D46 -0.06744 0.00117 -0.00005 0.00545 0.00540 -0.06204 D47 -3.11507 0.00120 -0.00603 0.01473 0.00877 -3.10630 D48 3.07398 0.00077 0.00380 -0.00219 0.00160 3.07558 D49 0.02636 0.00080 -0.00218 0.00709 0.00497 0.03132 D50 -2.95185 -0.00027 0.00178 -0.01394 -0.01215 -2.96400 D51 0.18507 -0.00027 0.00158 -0.01151 -0.00992 0.17515 D52 0.09456 -0.00014 0.00821 -0.02425 -0.01604 0.07853 D53 -3.05170 -0.00014 0.00801 -0.02182 -0.01381 -3.06551 D54 -3.12537 -0.00007 0.00003 -0.00096 -0.00094 -3.12631 D55 0.03209 -0.00005 0.00071 -0.00314 -0.00243 0.02966 D56 0.02065 -0.00006 0.00024 -0.00329 -0.00305 0.01759 D57 -3.10509 -0.00004 0.00092 -0.00546 -0.00453 -3.10962 D58 3.12942 0.00005 -0.00006 0.00111 0.00104 3.13046 D59 -0.02561 0.00015 0.00098 0.00042 0.00139 -0.02421 D60 -0.01665 0.00006 -0.00023 0.00338 0.00316 -0.01349 D61 3.11151 0.00016 0.00081 0.00269 0.00351 3.11502 D62 -0.00944 0.00002 -0.00021 0.00139 0.00117 -0.00827 D63 3.14142 0.00003 0.00029 0.00015 0.00043 -3.14134 D64 3.11655 0.00001 -0.00087 0.00345 0.00258 3.11913 D65 -0.01578 0.00002 -0.00037 0.00221 0.00184 -0.01394 D66 -0.00661 0.00003 0.00014 0.00067 0.00081 -0.00579 D67 -3.13776 -0.00003 0.00075 -0.00264 -0.00189 -3.13966 D68 3.12568 0.00002 -0.00036 0.00190 0.00154 3.12721 D69 -0.00548 -0.00004 0.00025 -0.00142 -0.00117 -0.00665 D70 0.01053 -0.00002 -0.00013 -0.00058 -0.00070 0.00983 D71 -3.12939 -0.00007 -0.00002 -0.00221 -0.00223 -3.13161 D72 -3.14151 0.00003 -0.00073 0.00274 0.00201 -3.13950 D73 0.00176 -0.00002 -0.00063 0.00111 0.00048 0.00224 D74 0.00143 -0.00003 0.00018 -0.00157 -0.00139 0.00004 D75 -3.12714 -0.00011 -0.00079 -0.00093 -0.00172 -3.12886 D76 3.14136 0.00003 0.00008 0.00005 0.00013 3.14149 D77 0.01279 -0.00006 -0.00090 0.00070 -0.00020 0.01259 D78 -3.09218 0.00008 -0.00203 0.00646 0.00446 -3.08773 D79 0.02100 0.00021 -0.00260 0.01052 0.00794 0.02894 D80 0.01562 0.00001 0.00188 -0.00697 -0.00510 0.01052 D81 3.12880 0.00014 0.00131 -0.00291 -0.00161 3.12719 D82 3.09487 -0.00009 0.00204 -0.00655 -0.00450 3.09037 D83 -0.08713 -0.00001 0.00158 -0.00261 -0.00103 -0.08815 D84 -0.01337 -0.00000 -0.00170 0.00618 0.00449 -0.00889 D85 3.08781 0.00008 -0.00216 0.01012 0.00796 3.09577 D86 -0.00783 0.00000 -0.00102 0.00355 0.00254 -0.00529 D87 3.13051 0.00001 -0.00008 0.00116 0.00109 3.13159 D88 -3.12157 -0.00010 -0.00043 -0.00036 -0.00080 -3.12237 D89 0.01676 -0.00009 0.00051 -0.00275 -0.00225 0.01451 D90 -0.00278 0.00001 -0.00013 0.00104 0.00090 -0.00188 D91 -3.13486 0.00000 0.00116 -0.00324 -0.00208 -3.13694 D92 -3.14109 -0.00000 -0.00108 0.00345 0.00236 -3.13873 D93 0.01001 -0.00001 0.00022 -0.00083 -0.00062 0.00939 D94 0.00503 -0.00001 0.00031 -0.00182 -0.00151 0.00352 D95 -3.12310 0.00000 0.00057 -0.00256 -0.00199 -3.12509 D96 3.13712 -0.00000 -0.00098 0.00245 0.00146 3.13858 D97 0.00899 0.00001 -0.00073 0.00171 0.00098 0.00998 D98 0.00327 0.00000 0.00065 -0.00194 -0.00128 0.00199 D99 -3.09801 -0.00006 0.00103 -0.00547 -0.00444 -3.10245 D100 3.13145 -0.00001 0.00040 -0.00119 -0.00078 3.13067 D101 0.03017 -0.00007 0.00078 -0.00472 -0.00395 0.02623 D102 -3.13941 -0.00282 -0.02865 -0.07586 -0.10470 3.03907 D103 -0.08290 0.00296 0.03160 0.07308 0.10488 0.02198 D104 3.10816 0.00001 -0.00078 0.00319 0.00242 3.11058 D105 -1.08988 0.00004 0.00025 0.00013 0.00036 -1.08952 D106 1.01639 0.00012 -0.00213 0.00778 0.00565 1.02204 D107 -3.00112 -0.00158 -0.01948 -0.02427 -0.04364 -3.04476 D108 0.08556 0.00090 0.00137 0.05009 0.05136 0.13692 D109 3.12060 0.00010 -0.00613 0.01948 0.01334 3.13395 D110 -1.07564 0.00015 -0.00519 0.01648 0.01127 -1.06437 D111 1.03379 0.00020 -0.00870 0.02691 0.01823 1.05202 Item Value Threshold Converged? Maximum Force 0.004636 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.553275 0.001800 NO RMS Displacement 0.100792 0.001200 NO Predicted change in Energy=-2.156019D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036599 -0.187169 -0.106032 2 6 0 -0.017940 0.037734 1.451777 3 6 0 1.338797 -0.100244 2.137509 4 6 0 2.438841 0.172505 1.401539 5 1 0 3.410177 0.209732 1.888596 6 6 0 2.386211 0.541036 0.001252 7 6 0 1.270170 0.430721 -0.753797 8 6 0 1.243577 0.770811 -2.196079 9 6 0 2.428464 1.140633 -2.865212 10 6 0 2.426758 1.481192 -4.212060 11 6 0 1.238836 1.456152 -4.948476 12 6 0 0.058617 1.077887 -4.312978 13 6 0 0.059736 0.740596 -2.959386 14 1 0 -0.881292 0.441193 -2.512805 15 1 0 -0.873736 1.042622 -4.868562 16 1 0 1.238458 1.720678 -6.001459 17 1 0 3.359843 1.760361 -4.692339 18 1 0 3.372437 1.150173 -2.327725 19 1 0 3.308597 0.917846 -0.432330 20 6 0 1.447453 -0.333341 3.594710 21 6 0 0.487272 0.147707 4.503562 22 6 0 0.647012 -0.031195 5.877174 23 6 0 1.764455 -0.699326 6.376881 24 6 0 2.722370 -1.190228 5.485955 25 6 0 2.564957 -1.010570 4.115214 26 1 0 3.297421 -1.428268 3.429173 27 1 0 3.589844 -1.725887 5.859609 28 1 0 1.885966 -0.842013 7.446416 29 1 0 -0.104691 0.358299 6.557438 30 1 0 -0.384461 0.687931 4.146509 31 6 0 -1.095904 -0.866377 2.054094 32 8 0 -0.962214 -2.043305 2.298166 33 8 0 -2.278682 -0.214537 2.134210 34 6 0 -3.389824 -1.020038 2.564687 35 1 0 -4.239351 -0.340341 2.603471 36 1 0 -3.575581 -1.825283 1.851317 37 1 0 -3.194979 -1.450706 3.548362 38 1 0 -0.364213 1.070721 1.586409 39 6 0 -0.049294 -1.672506 -0.511241 40 8 0 0.883363 -2.428368 -0.631162 41 8 0 -1.333421 -2.015598 -0.770871 42 6 0 -1.541916 -3.414568 -1.037517 43 1 0 -2.611517 -3.516925 -1.214878 44 1 0 -0.976193 -3.726722 -1.917008 45 1 0 -1.236392 -4.010217 -0.176205 46 1 0 -0.872744 0.280432 -0.483830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574904 0.000000 3 C 2.595525 1.526434 0.000000 4 C 2.858829 2.460987 1.351348 0.000000 5 H 3.939175 3.460113 2.109185 1.087246 0.000000 6 C 2.462208 2.852592 2.464125 1.448927 2.172634 7 C 1.524167 2.584226 2.940456 2.465348 3.407448 8 C 2.596694 3.928827 4.421288 3.837901 4.657631 9 C 3.885505 5.083077 5.268242 4.375220 4.942573 10 C 5.035449 6.335548 6.633372 5.764139 6.308860 11 C 5.253107 6.674925 7.255587 6.588661 7.281060 12 C 4.393091 5.858343 6.680991 6.256268 7.102546 13 C 3.000486 4.467484 5.321781 5.000054 5.916942 14 H 2.651400 4.077508 5.181445 5.139802 6.151635 15 H 5.002279 6.456692 7.435488 7.144539 8.043929 16 H 6.311926 7.743486 8.340781 7.657816 8.321796 17 H 5.989243 7.219904 7.361610 6.364344 6.761337 18 H 4.225189 5.197770 5.063354 3.966718 4.320094 19 H 3.468933 3.923047 3.394214 2.162194 2.428670 20 C 3.963252 2.622448 1.479721 2.459416 2.656697 21 C 4.643662 3.095275 2.526812 3.664939 3.922406 22 C 6.016285 4.475607 3.803739 4.825293 4.858177 23 C 6.728740 5.289314 4.302599 5.095970 4.866158 24 C 6.284092 5.029094 3.783442 4.315076 3.920965 25 C 4.988938 3.855411 2.498696 2.963040 2.676073 26 H 4.966987 4.129271 2.695970 2.722303 2.251474 27 H 7.112107 5.962838 4.643701 4.980269 4.421295 28 H 7.803105 6.350946 5.388331 6.154304 5.858221 29 H 6.687251 5.116451 4.672225 5.752162 5.845892 30 H 4.362017 2.796189 2.761687 3.971341 4.441410 31 C 2.531803 1.530427 2.553759 3.741594 4.635749 32 O 3.197348 2.436954 3.015948 4.157033 4.935759 33 O 3.221795 2.374934 3.619286 4.789742 5.709943 34 C 4.423436 3.705003 4.836151 6.062046 6.943302 35 H 5.064446 4.391999 5.602723 6.804844 7.702526 36 H 4.422949 4.035750 5.216203 6.353482 7.276228 37 H 5.039267 4.087138 4.936535 6.243684 7.009990 38 H 2.146461 1.097768 2.138951 2.949250 3.883122 39 C 1.542012 2.603717 3.378562 3.640551 4.611939 40 O 2.452702 3.351513 3.645973 3.649100 4.437740 41 O 2.379521 3.299518 4.389533 4.872075 5.875932 42 C 3.711533 4.520782 5.418860 5.887488 6.798597 43 H 4.396514 5.145220 6.206221 6.779649 7.731773 44 H 4.102904 5.141798 5.911821 6.154607 7.015592 45 H 4.030028 4.529995 5.222333 5.787208 6.607721 46 H 1.090086 2.129828 3.450688 3.812199 4.896613 6 7 8 9 10 6 C 0.000000 7 C 1.351967 0.000000 8 C 2.487302 1.482075 0.000000 9 C 2.928808 2.510716 1.410129 0.000000 10 C 4.317120 3.794834 2.443100 1.389238 0.000000 11 C 5.162723 4.318312 2.836442 2.419660 1.397889 12 C 4.931377 3.815030 2.445340 2.777794 2.404357 13 C 3.770635 2.534916 1.408911 2.404115 2.778572 14 H 4.123958 2.779030 2.173484 3.401160 3.861639 15 H 5.881660 4.679963 3.420389 3.863617 3.393611 16 H 6.224262 5.403976 3.922142 3.404205 2.161333 17 H 4.946160 4.652611 3.418933 2.142410 1.085934 18 H 2.601504 2.722937 2.166401 1.086310 2.134151 19 H 1.086634 2.120334 2.719694 2.596765 3.921908 20 C 3.815592 4.418680 5.898639 6.698177 8.074479 21 C 4.902191 5.322861 6.770926 7.684592 9.027837 22 C 6.154570 6.676187 8.134895 8.998671 10.356034 23 C 6.524855 7.236566 8.713682 9.446833 10.831388 24 C 5.761272 6.608394 8.065119 8.675327 10.063566 25 C 4.400468 5.240330 6.689677 7.305660 8.693185 26 H 4.056983 5.006279 6.379474 6.853731 8.222618 27 H 6.395938 7.332733 8.754003 9.256794 10.633750 28 H 7.589041 8.321211 9.797529 10.514508 11.899992 29 H 7.015808 7.439734 8.866344 9.788527 11.119856 30 H 4.988122 5.178509 6.548725 7.568469 8.854258 31 C 4.280198 3.894229 5.120305 6.375643 7.562070 32 O 4.813167 4.518719 5.743082 6.949433 8.141882 33 O 5.184750 4.620747 5.668212 6.999138 8.080335 34 C 6.509280 5.901913 6.880438 8.246501 9.274323 35 H 7.172618 6.497739 7.371081 8.749831 9.706001 36 H 6.675715 5.946216 6.807746 8.190901 9.150158 37 H 6.906425 6.479652 7.591740 8.914711 10.021182 38 H 3.218403 2.925298 4.120940 5.255555 6.448274 39 C 3.330781 2.494671 3.237282 4.426536 5.456437 40 O 3.387604 2.887742 3.579591 4.485096 5.521735 41 O 4.579106 3.572598 4.054160 5.338523 6.181283 42 C 5.670628 4.772271 5.159325 6.313021 7.056667 43 H 6.551588 5.555538 5.848862 7.058176 7.703797 44 H 5.761878 4.866574 5.023252 6.015141 6.630965 45 H 5.819678 5.132095 5.752249 6.869729 7.737077 46 H 3.305148 2.165075 2.766059 4.160396 5.121350 11 12 13 14 15 11 C 0.000000 12 C 1.392788 0.000000 13 C 2.420490 1.394983 0.000000 14 H 3.384903 2.128245 1.083795 0.000000 15 H 2.154148 1.085909 2.146519 2.431330 0.000000 16 H 1.085702 2.157817 3.406487 4.277982 2.490900 17 H 2.157967 3.392312 3.864421 4.947504 4.297604 18 H 3.393260 3.863659 3.397166 4.316378 4.949486 19 H 4.996925 5.064328 4.119773 4.702206 6.098167 20 C 8.731083 8.151807 6.784930 6.582150 8.883027 21 C 9.571723 8.875830 7.498660 7.154614 9.512619 22 C 10.943361 10.267204 8.889621 8.541114 10.905806 23 C 11.540626 10.970025 9.599236 9.344907 11.681371 24 C 10.866533 10.404760 9.063195 8.923457 11.186314 25 C 9.486506 9.037578 7.706665 7.610183 9.836079 26 H 9.096299 8.758514 7.483333 7.500909 9.610217 27 H 11.509444 11.127095 9.814269 9.735739 11.944950 28 H 12.622745 12.054401 10.682720 10.415874 12.760349 29 H 11.635996 10.895431 9.525919 9.103807 11.472280 30 H 9.270598 8.480053 7.119960 6.682379 9.035303 31 C 7.738289 6.756677 5.390069 4.755246 7.184483 32 O 8.342939 7.381813 6.036252 5.415231 7.803381 33 O 8.082609 6.978507 5.685526 4.896676 7.252113 34 C 9.165348 7.974666 6.746457 5.848834 8.114090 35 H 9.501043 8.265662 7.113084 6.169574 8.310910 36 H 8.954530 7.722326 6.553025 5.607287 7.789841 37 H 10.015227 8.875829 7.599063 6.757972 9.080169 38 H 6.739661 5.914525 4.577441 4.179382 6.475110 39 C 5.580039 4.693561 3.439239 3.027574 5.199795 40 O 5.818510 5.150709 4.017627 3.858623 5.752454 41 O 6.010152 4.904482 3.785115 3.045419 5.133721 42 C 6.837549 5.785542 4.850181 4.180884 5.915226 43 H 7.314127 6.151434 5.320281 4.510543 6.095798 44 H 6.399869 5.467702 4.702832 4.211353 5.609706 45 H 7.666975 6.684216 5.656525 5.039925 6.905137 46 H 5.076824 4.020664 2.685079 2.035352 4.450484 16 17 18 19 20 16 H 0.000000 17 H 2.493120 0.000000 18 H 4.286685 2.442107 0.000000 19 H 5.995433 4.342826 1.910648 0.000000 20 C 9.815759 8.758767 6.401688 4.609378 0.000000 21 C 10.648661 9.768157 7.483021 5.737247 1.406900 22 C 12.021681 11.058197 8.726050 6.913360 2.437549 23 C 12.623645 11.450893 9.043032 7.166936 2.823989 24 C 11.943034 10.616497 8.182522 6.309813 2.436489 25 C 10.562500 9.267303 6.843413 4.995192 1.406549 26 H 10.153424 8.725263 6.308396 4.518360 2.156073 27 H 12.573495 11.115324 8.680520 6.830587 3.414497 28 H 13.705182 12.501761 10.085249 8.197293 3.909819 29 H 12.703780 11.854377 9.574112 7.798748 3.415447 30 H 10.328683 9.658941 7.499577 5.887045 2.168729 31 C 8.776903 8.501046 6.575172 5.363336 3.020975 32 O 9.375196 9.056224 7.098335 5.870591 3.226685 33 O 9.072180 9.071657 7.328469 6.251968 4.003906 34 C 10.114909 10.293349 8.624018 7.589884 4.993170 35 H 10.406682 10.741952 9.191173 8.232292 5.772551 36 H 9.869899 10.187069 8.636706 7.754464 5.522335 37 H 10.996005 11.008442 9.188249 7.984512 4.775231 38 H 7.782464 7.332589 5.411960 4.193829 3.047424 39 C 6.581376 6.394402 4.793264 4.241649 4.570826 40 O 6.795644 6.338104 4.677582 4.137444 4.750298 41 O 6.923394 7.187663 5.881411 5.501639 5.442568 42 C 7.664330 8.010296 6.830253 6.531733 6.315680 43 H 8.072556 8.694804 7.669937 7.438234 7.052842 44 H 7.159720 7.524078 6.547012 6.491202 6.911449 45 H 8.538245 8.649879 7.245686 6.708825 5.911197 46 H 6.080766 6.149514 4.709348 4.229960 4.732285 21 22 23 24 25 21 C 0.000000 22 C 1.394394 0.000000 23 C 2.420328 1.394555 0.000000 24 C 2.784031 2.409050 1.397260 0.000000 25 C 2.410227 2.782479 2.419259 1.391397 0.000000 26 H 3.396314 3.869004 3.401518 2.148883 1.087027 27 H 3.869776 3.395960 2.157184 1.085844 2.145922 28 H 3.405332 2.157534 1.085832 2.159684 3.403872 29 H 2.147831 1.086058 2.155197 3.396805 3.868498 30 H 1.085931 2.139224 3.393653 3.869625 3.403667 31 C 3.087832 4.283834 5.186140 5.144101 4.203678 32 O 3.430060 4.409931 5.086935 4.946301 4.099894 33 O 3.659993 4.754270 5.880666 6.098909 5.293287 34 C 4.489403 5.314737 6.418899 6.776554 6.153344 35 H 5.117568 5.889758 7.100224 7.582650 7.002370 36 H 5.237735 6.103816 7.089745 7.299183 6.595089 37 H 4.126294 4.711610 5.758565 6.231945 5.804472 38 H 3.175966 4.543948 5.532894 5.463090 4.393935 39 C 5.361840 6.632541 7.189088 6.624279 5.355050 40 O 5.758336 6.939794 7.271765 6.506463 5.231252 41 O 5.984517 7.215017 7.900618 7.501903 6.330976 42 C 6.892820 8.003223 8.560253 8.104784 7.014004 43 H 7.465425 8.547838 9.204498 8.874966 7.841401 44 H 7.640461 8.777300 9.244721 8.655463 7.503661 45 H 6.493040 7.484867 7.931584 7.462185 6.470272 46 H 5.171203 6.547453 7.415126 7.122220 5.885209 26 27 28 29 30 26 H 0.000000 27 H 2.465990 0.000000 28 H 4.298156 2.490460 0.000000 29 H 4.955021 4.298881 2.488724 0.000000 30 H 4.306869 4.955434 4.287768 2.449390 0.000000 31 C 4.637658 6.097289 6.161923 4.771001 2.701893 32 O 4.449937 5.788424 6.004974 4.964317 3.348107 33 O 5.851752 7.113534 6.779200 4.961786 2.907210 34 C 6.755238 7.750516 7.190058 5.351073 3.801517 35 H 7.659524 8.591767 7.824660 5.763451 4.277674 36 H 7.062961 8.210944 7.880384 6.242010 4.665555 37 H 6.493533 7.172963 6.432833 4.677277 3.581977 38 H 4.800864 6.458778 6.562130 5.028522 2.588639 39 C 5.175618 7.337159 8.231602 7.354826 5.232460 40 O 4.828478 7.067434 8.292708 7.772884 5.843358 41 O 6.279333 8.263518 8.903121 7.800595 5.691240 42 C 6.878656 8.761105 9.505028 8.601366 6.711507 43 H 7.800336 9.576693 10.119314 9.039382 7.168337 44 H 7.219995 9.237305 10.207214 9.447918 7.523666 45 H 6.341978 8.058645 8.825588 8.105963 6.440826 46 H 5.968378 8.011194 8.471079 7.083462 4.673812 31 32 33 34 35 31 C 0.000000 32 O 1.209382 0.000000 33 O 1.352878 2.259284 0.000000 34 C 2.355076 2.647905 1.438325 0.000000 35 H 3.234159 3.705796 2.019964 1.088664 0.000000 36 H 2.666349 2.660244 2.087218 1.091706 1.792032 37 H 2.642044 2.626672 2.089866 1.091355 1.793444 38 H 2.122840 3.249825 2.370057 3.805605 4.247613 39 C 2.885512 2.977193 3.754232 4.587612 5.388197 40 O 3.683465 3.483588 4.748354 5.518783 6.408191 41 O 3.059011 3.091529 3.546384 4.043003 4.757846 42 C 4.031162 3.652835 4.565400 4.703659 5.475748 43 H 4.473104 4.151293 4.715182 4.596228 5.226884 44 H 4.895463 4.538919 5.517635 5.765183 6.523075 45 H 3.857162 3.172764 4.564162 4.592485 5.496576 46 H 2.793927 3.625915 3.012606 4.161775 4.609863 36 37 38 39 40 36 H 0.000000 37 H 1.779081 0.000000 38 H 4.332425 4.268500 0.000000 39 C 4.247319 5.140516 3.467651 0.000000 40 O 5.138929 5.920905 4.326395 1.206465 0.000000 41 O 3.455339 4.737117 4.002686 1.354290 2.259210 42 C 3.873885 5.255441 5.328207 2.353649 2.649471 43 H 3.632165 5.224763 5.826155 3.234497 3.706732 44 H 4.957072 6.322463 5.971927 2.656148 2.607119 45 H 3.789008 4.925400 5.448251 2.643169 2.683765 46 H 4.146357 4.964694 2.273555 2.119620 3.231597 41 42 43 44 45 41 O 0.000000 42 C 1.439336 0.000000 43 H 2.021053 1.089026 0.000000 44 H 2.090260 1.091324 1.792006 0.000000 45 H 2.083638 1.090872 1.792524 1.782826 0.000000 46 H 2.359315 3.795706 4.240010 4.256992 4.317006 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841292 0.362128 -0.287290 2 6 0 0.661789 0.170838 -0.716799 3 6 0 1.323349 -1.057363 -0.097234 4 6 0 0.523532 -2.095541 0.232344 5 1 0 0.971694 -3.032063 0.555116 6 6 0 -0.915582 -2.073551 0.065442 7 6 0 -1.612631 -0.950699 -0.219413 8 6 0 -3.089376 -0.936219 -0.344151 9 6 0 -3.841000 -2.098176 -0.073262 10 6 0 -5.224319 -2.115220 -0.200232 11 6 0 -5.914580 -0.965424 -0.594694 12 6 0 -5.194935 0.199037 -0.851601 13 6 0 -3.805465 0.214597 -0.728689 14 1 0 -3.291351 1.147735 -0.927567 15 1 0 -5.712104 1.105986 -1.150227 16 1 0 -6.995829 -0.978880 -0.692007 17 1 0 -5.768251 -3.029493 0.017699 18 1 0 -3.337916 -3.003022 0.255721 19 1 0 -1.428672 -3.023865 0.185502 20 6 0 2.795548 -1.192478 -0.034393 21 6 0 3.642215 -0.615535 -0.998581 22 6 0 5.021902 -0.811831 -0.950963 23 6 0 5.590778 -1.582632 0.062462 24 6 0 4.763431 -2.155034 1.032095 25 6 0 3.386395 -1.961422 0.984431 26 1 0 2.755768 -2.380740 1.764245 27 1 0 5.193671 -2.744888 1.835851 28 1 0 6.665660 -1.731457 0.101320 29 1 0 5.651841 -0.362699 -1.713182 30 1 0 3.227749 -0.025322 -1.810438 31 6 0 1.429557 1.468825 -0.456091 32 8 0 1.854029 1.823768 0.619290 33 8 0 1.437278 2.251342 -1.559669 34 6 0 2.020678 3.553510 -1.378614 35 1 0 1.974057 4.027768 -2.357436 36 1 0 1.449872 4.128272 -0.646732 37 1 0 3.054640 3.468502 -1.039862 38 1 0 0.639773 0.033090 -1.805668 39 6 0 -1.002505 1.106038 1.053758 40 8 0 -1.026112 0.596668 2.147167 41 8 0 -1.168997 2.432707 0.838513 42 6 0 -1.203851 3.237627 2.031230 43 1 0 -1.333327 4.261398 1.683225 44 1 0 -2.037620 2.941935 2.670279 45 1 0 -0.267426 3.134120 2.581136 46 1 0 -1.263648 1.018909 -1.047909 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3476966 0.1325686 0.1101772 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2277.7834316396 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.34D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999964 -0.003542 -0.002134 -0.007347 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.26927498 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001425193 -0.000486417 0.000421112 2 6 0.002622192 0.000228499 0.004028791 3 6 -0.001585006 0.000067953 0.001488382 4 6 0.001234020 0.002227628 -0.002592252 5 1 -0.000692185 -0.000220928 -0.000651277 6 6 0.001331852 -0.001209360 0.003511364 7 6 -0.000819313 -0.000406760 -0.002005649 8 6 -0.000427303 -0.000503121 0.002201924 9 6 0.001337880 0.000778533 -0.001680186 10 6 -0.000209400 -0.000028349 0.000167010 11 6 -0.000016584 -0.000039279 0.000258961 12 6 0.000639778 0.000081604 0.000043063 13 6 0.000070126 -0.000513202 0.000462380 14 1 -0.000234192 -0.000281447 0.001396998 15 1 -0.000562492 -0.000014335 -0.000342035 16 1 -0.000001015 0.000094368 -0.000516353 17 1 0.000548111 0.000175982 -0.000409986 18 1 -0.001205641 0.000255469 -0.002089496 19 1 -0.001363762 -0.000061944 0.001693886 20 6 -0.000920941 -0.000145574 -0.001946974 21 6 0.000018055 -0.000238898 0.000191419 22 6 -0.000068093 0.000093294 -0.000513394 23 6 0.000576304 -0.000155441 -0.000548805 24 6 -0.000368986 0.000337290 0.000533237 25 6 0.000515812 -0.001608609 0.000297428 26 1 -0.000627396 0.000135077 0.000785530 27 1 0.000551484 -0.000390433 0.000337391 28 1 0.000005406 -0.000126204 0.000483523 29 1 -0.000409441 0.000219579 0.000434501 30 1 -0.000520710 0.000075706 -0.001061529 31 6 -0.001717573 -0.002156597 -0.013595618 32 8 0.000998380 -0.000611971 0.004344542 33 8 0.001641648 0.000942551 0.003767058 34 6 -0.000027562 0.001101528 -0.000360656 35 1 -0.001121648 0.000537038 0.000215807 36 1 0.000411366 -0.000631014 -0.000733713 37 1 0.000385054 -0.000386918 0.000808037 38 1 0.000826343 0.001286955 -0.000153863 39 6 0.001175225 0.001663849 -0.001770519 40 8 0.001222618 -0.000908031 0.001738227 41 8 -0.000405877 -0.000287837 0.002624670 42 6 -0.000861777 0.001406415 -0.000688910 43 1 -0.001147236 -0.000390523 -0.000285689 44 1 0.000844790 -0.000161845 -0.000580330 45 1 0.000657778 -0.000407381 0.000944963 46 1 -0.000874894 0.000663101 -0.000652972 ------------------------------------------------------------------- Cartesian Forces: Max 0.013595618 RMS 0.001636813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009188334 RMS 0.001579130 Search for a local minimum. Step number 7 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.41D-04 DEPred=-2.16D-03 R= 2.97D-01 Trust test= 2.97D-01 RLast= 4.31D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00302 0.00338 0.00375 0.01146 0.01512 Eigenvalues --- 0.01523 0.01636 0.01772 0.01826 0.02157 Eigenvalues --- 0.02168 0.02541 0.02612 0.02666 0.02673 Eigenvalues --- 0.02716 0.02730 0.02768 0.02771 0.02779 Eigenvalues --- 0.02784 0.02809 0.02820 0.02828 0.02829 Eigenvalues --- 0.02869 0.02870 0.02875 0.02878 0.02889 Eigenvalues --- 0.02891 0.02905 0.02906 0.03415 0.04135 Eigenvalues --- 0.04519 0.04685 0.05259 0.05849 0.06085 Eigenvalues --- 0.06641 0.10261 0.10309 0.10774 0.10797 Eigenvalues --- 0.14116 0.15575 0.15656 0.15911 0.15963 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16012 0.16079 0.17797 Eigenvalues --- 0.19742 0.21953 0.21988 0.21999 0.22001 Eigenvalues --- 0.22260 0.22659 0.23078 0.23390 0.24414 Eigenvalues --- 0.24805 0.24882 0.24886 0.24972 0.24987 Eigenvalues --- 0.25000 0.25004 0.25150 0.26326 0.27176 Eigenvalues --- 0.28298 0.29038 0.29168 0.29389 0.31657 Eigenvalues --- 0.31803 0.31923 0.31951 0.32017 0.32035 Eigenvalues --- 0.32046 0.32078 0.32923 0.33120 0.33130 Eigenvalues --- 0.33165 0.33191 0.33229 0.33553 0.33648 Eigenvalues --- 0.33677 0.33759 0.33816 0.33891 0.41340 Eigenvalues --- 0.43662 0.45579 0.49844 0.49945 0.49994 Eigenvalues --- 0.50033 0.52016 0.52162 0.52219 0.52264 Eigenvalues --- 0.53123 0.54794 0.54891 0.55226 0.56326 Eigenvalues --- 0.56443 0.56551 0.57397 0.57429 0.58877 Eigenvalues --- 0.99058 0.99130 RFO step: Lambda=-2.14279403D-03 EMin= 3.02211377D-03 Quartic linear search produced a step of -0.39743. Iteration 1 RMS(Cart)= 0.11733955 RMS(Int)= 0.00140054 Iteration 2 RMS(Cart)= 0.00386199 RMS(Int)= 0.00018640 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00018640 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97614 -0.00394 0.00249 -0.01731 -0.01488 2.96126 R2 2.88026 -0.00180 -0.00241 -0.00348 -0.00587 2.87439 R3 2.91398 -0.00148 0.00034 -0.00619 -0.00585 2.90813 R4 2.05996 0.00124 0.00130 0.00125 0.00256 2.06252 R5 2.88454 -0.00351 -0.00405 -0.00494 -0.00902 2.87552 R6 2.89209 -0.00187 0.00177 -0.00651 -0.00474 2.88735 R7 2.07448 0.00093 0.00160 -0.00081 0.00080 2.07528 R8 2.55368 0.00186 0.00007 0.00232 0.00239 2.55607 R9 2.79627 -0.00080 0.00263 -0.00055 0.00207 2.79834 R10 2.05460 -0.00092 -0.00019 -0.00237 -0.00256 2.05204 R11 2.73808 -0.00053 -0.00019 0.00410 0.00395 2.74203 R12 2.55485 0.00297 -0.00075 0.00511 0.00442 2.55926 R13 2.05344 -0.00185 -0.00017 -0.00469 -0.00486 2.04858 R14 2.80072 0.00050 0.00260 0.00135 0.00394 2.80466 R15 2.66476 0.00280 0.00084 0.00398 0.00483 2.66958 R16 2.66246 -0.00061 0.00032 -0.00102 -0.00069 2.66176 R17 2.62528 0.00046 -0.00059 0.00233 0.00174 2.62702 R18 2.05283 -0.00208 -0.00038 -0.00489 -0.00527 2.04756 R19 2.64163 0.00000 -0.00087 0.00238 0.00150 2.64313 R20 2.05212 0.00070 0.00178 -0.00130 0.00048 2.05260 R21 2.63199 -0.00007 -0.00104 0.00209 0.00105 2.63304 R22 2.05168 0.00052 0.00163 -0.00154 0.00009 2.05177 R23 2.63614 0.00038 -0.00058 0.00226 0.00168 2.63782 R24 2.05207 0.00066 0.00188 -0.00158 0.00031 2.05238 R25 2.04808 0.00086 0.00030 0.00155 0.00185 2.04992 R26 2.65866 -0.00030 0.00040 -0.00066 -0.00026 2.65840 R27 2.65799 0.00147 0.00165 0.00054 0.00219 2.66018 R28 2.63502 0.00003 -0.00039 0.00147 0.00109 2.63611 R29 2.05211 0.00080 -0.00003 0.00154 0.00151 2.05362 R30 2.63533 0.00062 -0.00120 0.00344 0.00224 2.63757 R31 2.05235 0.00063 0.00188 -0.00157 0.00030 2.05266 R32 2.64044 -0.00012 -0.00062 0.00177 0.00115 2.64159 R33 2.05192 0.00049 0.00154 -0.00148 0.00007 2.05199 R34 2.62936 0.00072 -0.00111 0.00342 0.00231 2.63167 R35 2.05195 0.00075 0.00191 -0.00137 0.00054 2.05249 R36 2.05418 -0.00097 -0.00014 -0.00251 -0.00266 2.05152 R37 2.28540 0.00158 0.00026 0.00077 0.00103 2.28643 R38 2.55657 -0.00016 0.00094 -0.00167 -0.00072 2.55585 R39 2.71804 -0.00010 0.00026 0.00087 0.00113 2.71917 R40 2.05728 0.00122 0.00228 -0.00093 0.00135 2.05863 R41 2.06303 0.00087 0.00213 -0.00136 0.00076 2.06379 R42 2.06236 0.00095 0.00241 -0.00169 0.00072 2.06309 R43 2.27989 0.00134 0.00058 0.00007 0.00064 2.28053 R44 2.55924 0.00044 0.00090 -0.00109 -0.00019 2.55905 R45 2.71995 -0.00025 0.00049 0.00045 0.00093 2.72088 R46 2.05796 0.00121 0.00215 -0.00077 0.00138 2.05934 R47 2.06230 0.00095 0.00249 -0.00185 0.00065 2.06295 R48 2.06145 0.00115 0.00236 -0.00110 0.00126 2.06271 A1 1.97199 0.00115 0.00568 -0.01111 -0.00564 1.96635 A2 1.97747 -0.00309 -0.00030 -0.02298 -0.02336 1.95411 A3 1.82623 0.00039 -0.00170 0.00893 0.00743 1.83367 A4 1.90064 0.00133 -0.00466 0.01028 0.00549 1.90613 A5 1.93259 -0.00097 -0.00233 0.00850 0.00610 1.93870 A6 1.85006 0.00112 0.00328 0.00807 0.01134 1.86140 A7 1.98305 0.00172 0.00351 -0.01050 -0.00728 1.97576 A8 1.90638 -0.00349 -0.00197 -0.01419 -0.01602 1.89036 A9 1.84067 0.00068 0.00425 0.00096 0.00532 1.84599 A10 1.97779 0.00092 -0.00437 0.01125 0.00679 1.98458 A11 1.88633 -0.00084 -0.00175 0.00656 0.00491 1.89124 A12 1.86027 0.00104 0.00079 0.00683 0.00755 1.86782 A13 2.04950 -0.00104 0.00138 -0.00855 -0.00741 2.04209 A14 2.11988 -0.00490 -0.00682 -0.00377 -0.01048 2.10941 A15 2.10406 0.00594 0.00573 0.01071 0.01651 2.12058 A16 2.08310 0.00038 0.00174 0.00012 0.00193 2.08503 A17 2.15089 -0.00029 0.00186 -0.00600 -0.00430 2.14660 A18 2.04505 -0.00003 -0.00394 0.00697 0.00309 2.04814 A19 2.15192 -0.00007 0.00100 -0.00415 -0.00320 2.14872 A20 2.02972 -0.00086 -0.00219 -0.00029 -0.00247 2.02726 A21 2.10154 0.00093 0.00120 0.00443 0.00565 2.10719 A22 2.05311 -0.00146 -0.00026 -0.00539 -0.00569 2.04742 A23 2.08528 -0.00769 -0.00364 -0.02055 -0.02419 2.06109 A24 2.14073 0.00919 0.00402 0.02654 0.03059 2.17132 A25 2.10236 0.00909 0.00424 0.02299 0.02723 2.12959 A26 2.13812 -0.00789 -0.00201 -0.02430 -0.02631 2.11181 A27 2.04270 -0.00119 -0.00224 0.00131 -0.00093 2.04177 A28 2.12151 0.00005 0.00111 -0.00192 -0.00081 2.12071 A29 2.09173 0.00125 0.00078 0.00398 0.00476 2.09649 A30 2.06985 -0.00131 -0.00190 -0.00206 -0.00397 2.06589 A31 2.10294 0.00018 0.00000 0.00067 0.00068 2.10362 A32 2.08374 0.00002 0.00084 -0.00106 -0.00022 2.08352 A33 2.09647 -0.00021 -0.00085 0.00038 -0.00047 2.09601 A34 2.07670 -0.00012 -0.00018 -0.00006 -0.00023 2.07647 A35 2.10234 0.00007 0.00014 -0.00006 0.00008 2.10242 A36 2.10413 0.00005 0.00003 0.00012 0.00014 2.10427 A37 2.10334 0.00010 0.00007 -0.00039 -0.00032 2.10302 A38 2.09778 -0.00006 -0.00079 0.00156 0.00077 2.09855 A39 2.08207 -0.00004 0.00072 -0.00117 -0.00045 2.08161 A40 2.11904 0.00098 0.00120 0.00039 0.00159 2.12063 A41 2.10860 -0.00167 -0.00022 -0.00799 -0.00821 2.10040 A42 2.05548 0.00070 -0.00099 0.00761 0.00662 2.06210 A43 2.13198 -0.00383 -0.00192 -0.00958 -0.01150 2.12047 A44 2.09280 0.00407 0.00507 0.00442 0.00949 2.10228 A45 2.05760 -0.00023 -0.00302 0.00536 0.00232 2.05992 A46 2.11101 0.00037 0.00141 -0.00218 -0.00077 2.11024 A47 2.10082 -0.00103 0.00045 -0.00614 -0.00569 2.09514 A48 2.07109 0.00067 -0.00190 0.00840 0.00651 2.07760 A49 2.10163 -0.00007 0.00044 -0.00103 -0.00059 2.10103 A50 2.08486 0.00009 0.00011 0.00004 0.00015 2.08501 A51 2.09668 -0.00001 -0.00054 0.00099 0.00045 2.09713 A52 2.08195 0.00018 -0.00061 0.00175 0.00114 2.08309 A53 2.10085 -0.00010 0.00035 -0.00097 -0.00062 2.10023 A54 2.10037 -0.00008 0.00025 -0.00080 -0.00055 2.09982 A55 2.10045 -0.00009 0.00017 -0.00057 -0.00040 2.10005 A56 2.09624 -0.00004 -0.00058 0.00056 -0.00002 2.09622 A57 2.08643 0.00014 0.00041 -0.00001 0.00040 2.08682 A58 2.11369 -0.00015 0.00159 -0.00340 -0.00181 2.11188 A59 2.07924 0.00031 0.00205 -0.00291 -0.00086 2.07838 A60 2.08967 -0.00016 -0.00368 0.00637 0.00269 2.09235 A61 2.18520 0.00122 0.00197 0.00229 0.00573 2.19093 A62 1.93314 -0.00108 -0.00079 -0.00228 -0.00159 1.93154 A63 2.15746 0.00036 0.00037 0.00086 0.00271 2.16017 A64 2.00787 0.00033 0.00049 -0.00014 0.00035 2.00822 A65 1.83780 0.00081 0.00226 0.00039 0.00265 1.84045 A66 1.92725 -0.00090 -0.00258 0.00024 -0.00234 1.92491 A67 1.93139 -0.00031 -0.00162 -0.00117 -0.00278 1.92861 A68 1.92945 0.00027 0.00073 0.00116 0.00188 1.93134 A69 1.93219 0.00003 0.00069 0.00119 0.00187 1.93407 A70 1.90528 0.00011 0.00052 -0.00171 -0.00119 1.90409 A71 2.19758 -0.00007 -0.00033 -0.00027 -0.00002 2.19756 A72 1.92540 -0.00111 -0.00072 -0.00462 -0.00476 1.92064 A73 2.15943 0.00124 0.00078 0.00348 0.00484 2.16427 A74 2.00325 0.00026 0.00001 0.00028 0.00029 2.00354 A75 1.83775 0.00076 0.00223 0.00008 0.00231 1.84006 A76 1.93074 -0.00041 -0.00233 0.00183 -0.00049 1.93024 A77 1.92184 -0.00057 -0.00212 -0.00211 -0.00422 1.91762 A78 1.92944 0.00015 0.00063 0.00122 0.00185 1.93128 A79 1.93087 0.00019 0.00149 0.00104 0.00254 1.93341 A80 1.91233 -0.00011 0.00010 -0.00196 -0.00185 1.91048 D1 -0.69419 -0.00092 0.02190 -0.07642 -0.05456 -0.74875 D2 -2.92116 -0.00062 0.02666 -0.07170 -0.04518 -2.96634 D3 1.36861 -0.00056 0.02451 -0.07354 -0.04916 1.31945 D4 1.47797 -0.00068 0.01995 -0.09012 -0.07008 1.40790 D5 -0.74900 -0.00038 0.02471 -0.08540 -0.06070 -0.80969 D6 -2.74241 -0.00032 0.02256 -0.08725 -0.06468 -2.80709 D7 -2.79803 -0.00062 0.02271 -0.08640 -0.06367 -2.86170 D8 1.25818 -0.00033 0.02747 -0.08168 -0.05429 1.20389 D9 -0.73523 -0.00027 0.02531 -0.08353 -0.05827 -0.79350 D10 0.49773 -0.00101 -0.01247 0.03140 0.01879 0.51653 D11 -2.73799 -0.00002 -0.01075 0.03989 0.02893 -2.70906 D12 -1.71579 0.00116 -0.01261 0.06188 0.04927 -1.66652 D13 1.33167 0.00215 -0.01089 0.07036 0.05940 1.39107 D14 2.53978 -0.00043 -0.01255 0.04123 0.02863 2.56841 D15 -0.69594 0.00056 -0.01083 0.04972 0.03876 -0.65718 D16 -1.54733 0.00041 0.00919 -0.02263 -0.01339 -1.56073 D17 1.63542 -0.00125 -0.02954 0.01472 -0.01478 1.62065 D18 0.66305 0.00067 0.01278 -0.04633 -0.03363 0.62942 D19 -2.43737 -0.00098 -0.02595 -0.00898 -0.03501 -2.47239 D20 2.74293 0.00084 0.00941 -0.02653 -0.01707 2.72586 D21 -0.35749 -0.00081 -0.02931 0.01082 -0.01846 -0.37595 D22 0.47652 0.00113 -0.01892 0.07455 0.05554 0.53205 D23 -2.81385 0.00170 -0.01623 0.06317 0.04702 -2.76683 D24 2.66593 -0.00146 -0.02238 0.05568 0.03317 2.69910 D25 -0.62444 -0.00088 -0.01969 0.04430 0.02465 -0.59978 D26 -1.55977 -0.00017 -0.02512 0.07522 0.05003 -1.50974 D27 1.43305 0.00040 -0.02242 0.06384 0.04152 1.47457 D28 1.39753 0.00198 0.04399 -0.05371 -0.00985 1.38767 D29 -1.61717 -0.00235 -0.04101 -0.06117 -0.10228 -1.71945 D30 -0.83240 0.00182 0.04426 -0.03683 0.00757 -0.82483 D31 2.43609 -0.00252 -0.04074 -0.04429 -0.08485 2.35124 D32 -2.90498 0.00164 0.04839 -0.05587 -0.00754 -2.91252 D33 0.36351 -0.00269 -0.03661 -0.06333 -0.09997 0.26354 D34 3.00493 -0.00025 -0.00011 -0.01486 -0.01493 2.99000 D35 -0.03617 -0.00099 0.00403 -0.02844 -0.02435 -0.06052 D36 0.01069 0.00015 -0.00170 -0.00231 -0.00392 0.00677 D37 -3.03041 -0.00059 0.00244 -0.01589 -0.01334 -3.04375 D38 -0.52460 -0.00008 0.02132 -0.03997 -0.01865 -0.54325 D39 2.66119 -0.00057 0.01760 -0.04565 -0.02802 2.63317 D40 2.46362 -0.00011 0.02369 -0.05337 -0.02970 2.43392 D41 -0.63378 -0.00060 0.01998 -0.05905 -0.03907 -0.67284 D42 -0.19996 0.00041 0.00728 -0.01954 -0.01217 -0.21213 D43 2.94546 0.00055 0.00582 -0.01535 -0.00956 2.93590 D44 3.04009 -0.00034 0.01101 -0.03249 -0.02136 3.01873 D45 -0.09768 -0.00020 0.00956 -0.02831 -0.01874 -0.11642 D46 -0.06204 0.00097 -0.00215 0.01666 0.01450 -0.04755 D47 -3.10630 0.00095 -0.00349 0.01068 0.00699 -3.09931 D48 3.07558 0.00082 -0.00063 0.01230 0.01175 3.08732 D49 0.03132 0.00080 -0.00197 0.00632 0.00424 0.03556 D50 -2.96400 -0.00032 0.00483 -0.01310 -0.00830 -2.97231 D51 0.17515 -0.00040 0.00394 -0.01484 -0.01093 0.16421 D52 0.07853 0.00006 0.00637 -0.00613 0.00028 0.07880 D53 -3.06551 -0.00002 0.00549 -0.00788 -0.00235 -3.06786 D54 -3.12631 -0.00006 0.00037 -0.00178 -0.00144 -3.12775 D55 0.02966 -0.00000 0.00096 -0.00122 -0.00028 0.02938 D56 0.01759 0.00002 0.00121 -0.00009 0.00112 0.01872 D57 -3.10962 0.00008 0.00180 0.00047 0.00229 -3.10733 D58 3.13046 0.00005 -0.00041 0.00241 0.00196 3.13242 D59 -0.02421 0.00011 -0.00055 0.00341 0.00282 -0.02139 D60 -0.01349 -0.00002 -0.00125 0.00075 -0.00050 -0.01400 D61 3.11502 0.00004 -0.00139 0.00175 0.00036 3.11538 D62 -0.00827 -0.00002 -0.00046 -0.00048 -0.00095 -0.00922 D63 -3.14134 0.00002 -0.00017 0.00025 0.00008 -3.14125 D64 3.11913 -0.00006 -0.00102 -0.00099 -0.00203 3.11710 D65 -0.01394 -0.00002 -0.00073 -0.00026 -0.00099 -0.01494 D66 -0.00579 0.00000 -0.00032 0.00042 0.00010 -0.00569 D67 -3.13966 0.00003 0.00075 -0.00010 0.00065 -3.13900 D68 3.12721 -0.00003 -0.00061 -0.00033 -0.00094 3.12627 D69 -0.00665 -0.00001 0.00046 -0.00085 -0.00039 -0.00704 D70 0.00983 0.00001 0.00028 0.00025 0.00053 0.01036 D71 -3.13161 0.00000 0.00089 -0.00054 0.00034 -3.13127 D72 -3.13950 -0.00002 -0.00080 0.00077 -0.00002 -3.13952 D73 0.00224 -0.00002 -0.00019 -0.00001 -0.00021 0.00203 D74 0.00004 0.00001 0.00055 -0.00085 -0.00031 -0.00027 D75 -3.12886 -0.00003 0.00068 -0.00172 -0.00105 -3.12991 D76 3.14149 0.00002 -0.00005 -0.00007 -0.00013 3.14136 D77 0.01259 -0.00003 0.00008 -0.00094 -0.00087 0.01172 D78 -3.08773 -0.00027 -0.00177 0.00074 -0.00100 -3.08873 D79 0.02894 -0.00020 -0.00316 0.00485 0.00171 0.03065 D80 0.01052 0.00032 0.00203 0.00629 0.00833 0.01885 D81 3.12719 0.00039 0.00064 0.01041 0.01105 3.13823 D82 3.09037 0.00007 0.00179 -0.00174 0.00009 3.09046 D83 -0.08815 0.00008 0.00041 0.00034 0.00078 -0.08737 D84 -0.00889 -0.00031 -0.00178 -0.00680 -0.00860 -0.01749 D85 3.09577 -0.00029 -0.00316 -0.00473 -0.00791 3.08787 D86 -0.00529 -0.00013 -0.00101 -0.00196 -0.00296 -0.00824 D87 3.13159 -0.00006 -0.00043 -0.00082 -0.00124 3.13035 D88 -3.12237 -0.00018 0.00032 -0.00581 -0.00548 -3.12785 D89 0.01451 -0.00011 0.00089 -0.00466 -0.00376 0.01075 D90 -0.00188 -0.00008 -0.00036 -0.00200 -0.00236 -0.00424 D91 -3.13694 0.00007 0.00083 0.00064 0.00146 -3.13548 D92 -3.13873 -0.00015 -0.00094 -0.00315 -0.00409 3.14037 D93 0.00939 -0.00000 0.00024 -0.00051 -0.00026 0.00913 D94 0.00352 0.00008 0.00060 0.00150 0.00210 0.00561 D95 -3.12509 0.00015 0.00079 0.00329 0.00408 -3.12101 D96 3.13858 -0.00007 -0.00058 -0.00114 -0.00173 3.13685 D97 0.00998 -0.00000 -0.00039 0.00064 0.00026 0.01023 D98 0.00199 0.00011 0.00051 0.00299 0.00349 0.00548 D99 -3.10245 0.00009 0.00177 0.00109 0.00287 -3.09958 D100 3.13067 0.00005 0.00031 0.00121 0.00152 3.13218 D101 0.02623 0.00003 0.00157 -0.00068 0.00089 0.02712 D102 3.03907 0.00195 0.04161 0.00033 0.04194 3.08101 D103 0.02198 -0.00238 -0.04168 -0.00712 -0.04881 -0.02683 D104 3.11058 0.00005 -0.00096 0.00344 0.00248 3.11306 D105 -1.08952 0.00037 -0.00014 0.00517 0.00503 -1.08449 D106 1.02204 -0.00030 -0.00225 0.00241 0.00016 1.02221 D107 -3.04476 0.00017 0.01735 -0.02803 -0.01072 -3.05548 D108 0.13692 -0.00140 -0.02041 0.00844 -0.01194 0.12498 D109 3.13395 0.00006 -0.00530 0.01242 0.00712 3.14106 D110 -1.06437 0.00048 -0.00448 0.01489 0.01041 -1.05396 D111 1.05202 -0.00030 -0.00725 0.01224 0.00499 1.05701 Item Value Threshold Converged? Maximum Force 0.009188 0.000450 NO RMS Force 0.001579 0.000300 NO Maximum Displacement 0.419010 0.001800 NO RMS Displacement 0.117306 0.001200 NO Predicted change in Energy=-1.713721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094505 -0.179563 -0.132802 2 6 0 0.018832 0.070980 1.412218 3 6 0 1.357872 -0.102222 2.113945 4 6 0 2.468330 0.188480 1.398450 5 1 0 3.432662 0.216777 1.896873 6 6 0 2.428594 0.576796 0.000922 7 6 0 1.321829 0.454023 -0.769882 8 6 0 1.263343 0.793532 -2.213505 9 6 0 2.409329 1.194862 -2.935534 10 6 0 2.339410 1.526128 -4.283835 11 6 0 1.122235 1.459383 -4.969655 12 6 0 -0.018165 1.049061 -4.282246 13 6 0 0.051028 0.721791 -2.927046 14 1 0 -0.857746 0.396377 -2.432104 15 1 0 -0.972058 0.980607 -4.796980 16 1 0 1.069361 1.716060 -6.023302 17 1 0 3.242450 1.829928 -4.805396 18 1 0 3.374298 1.236717 -2.444514 19 1 0 3.349304 0.974055 -0.410989 20 6 0 1.423769 -0.375708 3.567797 21 6 0 0.450341 0.120643 4.453831 22 6 0 0.557917 -0.091314 5.828401 23 6 0 1.633857 -0.811680 6.349471 24 6 0 2.601052 -1.323760 5.479790 25 6 0 2.495697 -1.111474 4.107483 26 1 0 3.229356 -1.545376 3.435142 27 1 0 3.433129 -1.902434 5.870254 28 1 0 1.713861 -0.981082 7.419055 29 1 0 -0.201732 0.311476 6.492152 30 1 0 -0.389477 0.695607 4.072900 31 6 0 -1.093588 -0.804888 1.986604 32 8 0 -1.001917 -1.985705 2.233967 33 8 0 -2.229821 -0.089102 2.147455 34 6 0 -3.364486 -0.842743 2.611207 35 1 0 -4.171997 -0.118611 2.712705 36 1 0 -3.628443 -1.614973 1.885471 37 1 0 -3.143783 -1.314699 3.570602 38 1 0 -0.300915 1.114976 1.529930 39 6 0 0.063765 -1.679685 -0.474789 40 8 0 1.024453 -2.403897 -0.569531 41 8 0 -1.209725 -2.076456 -0.708510 42 6 0 -1.370772 -3.490039 -0.929776 43 1 0 -2.437197 -3.637349 -1.098920 44 1 0 -0.794970 -3.810536 -1.800103 45 1 0 -1.038229 -4.043586 -0.049745 46 1 0 -0.823672 0.251852 -0.535385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567030 0.000000 3 C 2.578750 1.521660 0.000000 4 C 2.848725 2.452354 1.352612 0.000000 5 H 3.926826 3.451143 2.110364 1.085893 0.000000 6 C 2.457221 2.838056 2.464220 1.451018 2.175408 7 C 1.521061 2.570230 2.937204 2.467112 3.409323 8 C 2.577290 3.900866 4.420196 3.855424 4.683353 9 C 3.886227 5.087291 5.318386 4.449686 5.035476 10 C 5.017973 6.320408 6.674319 5.839031 6.411767 11 C 5.209369 6.623705 7.257516 6.631737 7.350602 12 C 4.328983 5.777969 6.643056 6.260476 7.126178 13 C 2.936346 4.387915 5.272422 4.983742 5.912756 14 H 2.554462 3.956397 5.081744 5.077316 6.097532 15 H 4.923221 6.353221 7.373058 7.130714 8.049389 16 H 6.264322 7.687448 8.342912 7.705389 8.400132 17 H 5.981701 7.221103 7.427120 6.463846 6.896292 18 H 4.255221 5.243327 5.161229 4.085089 4.459969 19 H 3.464382 3.902778 3.391087 2.160396 2.430359 20 C 3.936985 2.611494 1.480818 2.472950 2.679305 21 C 4.610200 3.072471 2.519592 3.662272 3.929569 22 C 5.979839 4.451924 3.799635 4.832435 4.880163 23 C 6.692462 5.269143 4.303392 5.119500 4.911116 24 C 6.252452 5.015806 3.790325 4.354518 3.987747 25 C 4.961270 3.846754 2.507475 3.004911 2.743894 26 H 4.941959 4.124596 2.707528 2.780923 2.347933 27 H 7.081764 5.951964 4.653742 5.029890 4.503201 28 H 7.765005 6.329459 5.389185 6.179384 5.906237 29 H 6.649729 5.090405 4.666069 5.752405 5.859555 30 H 4.322973 2.763350 2.743585 3.946761 4.424152 31 C 2.508880 1.527921 2.553353 3.744325 4.640991 32 O 3.172677 2.438678 3.021675 4.179448 4.962867 33 O 3.257337 2.371210 3.587873 4.765573 5.676272 34 C 4.464752 3.703958 4.805861 6.046151 6.916219 35 H 5.128710 4.392068 5.562215 6.776099 7.655646 36 H 4.471483 4.045864 5.215740 6.376540 7.294836 37 H 5.048786 4.071960 4.884347 6.202709 6.956753 38 H 2.144030 1.098190 2.138742 2.923080 3.857591 39 C 1.538917 2.574420 3.296156 3.575052 4.535506 40 O 2.450143 3.326202 3.551046 3.560639 4.330191 41 O 2.372900 3.258576 4.296092 4.805965 5.796438 42 C 3.706946 4.482944 5.309147 5.804381 6.693535 43 H 4.393083 5.107797 6.100998 6.703582 7.634416 44 H 4.093289 5.103669 5.805695 6.072231 6.910843 45 H 4.027488 4.492701 5.094822 5.683627 6.475252 46 H 1.091440 2.129715 3.450138 3.818509 4.902397 6 7 8 9 10 6 C 0.000000 7 C 1.354305 0.000000 8 C 2.511666 1.484161 0.000000 9 C 3.000858 2.534077 1.412683 0.000000 10 C 4.389570 3.812184 2.445584 1.390159 0.000000 11 C 5.214611 4.323041 2.838950 2.421617 1.398684 12 C 4.955319 3.806094 2.446885 2.779859 2.405359 13 C 3.774498 2.517934 1.408544 2.405296 2.779303 14 H 4.092944 2.741687 2.168994 3.400705 3.863554 15 H 5.894689 4.664410 3.421456 3.865833 3.395104 16 H 6.279865 5.408780 3.924697 3.406093 2.162139 17 H 5.033228 4.676245 3.421824 2.143311 1.086187 18 H 2.703702 2.762179 2.169310 1.083521 2.130224 19 H 1.084063 2.123651 2.762767 2.702894 4.040248 20 C 3.826165 4.417500 5.900535 6.762495 8.130406 21 C 4.893870 5.306393 6.750342 7.719734 9.049352 22 C 6.156729 6.664705 8.121134 9.049228 10.394573 23 C 6.547027 7.237718 8.720008 9.530944 10.910103 24 C 5.801711 6.622335 8.090684 8.786233 10.174413 25 C 4.440564 5.255230 6.715849 7.411527 8.797476 26 H 4.115666 5.031747 6.422064 6.983327 8.355162 27 H 6.450174 7.355399 8.793371 9.390597 10.772966 28 H 7.613576 8.322975 9.805021 10.603581 11.984784 29 H 7.008929 7.421502 8.841227 9.822386 11.137983 30 H 4.953448 5.141932 6.500792 7.563116 8.830153 31 C 4.272909 3.875218 5.074543 6.363715 7.519143 32 O 4.829214 4.513887 5.712755 6.962495 8.122756 33 O 5.172219 4.628180 5.656784 7.000503 8.052846 34 C 6.510641 5.922407 6.882735 8.261664 9.256758 35 H 7.169740 6.529812 7.392055 8.771640 9.698204 36 H 6.711413 5.986387 6.821441 8.221431 9.140137 37 H 6.882714 6.473783 7.571214 8.914300 9.991390 38 H 3.174543 2.891244 4.069832 5.224191 6.398455 39 C 3.303093 2.494496 3.252525 4.451960 5.473995 40 O 3.343885 2.880327 3.603231 4.524038 5.565093 41 O 4.558553 3.579924 4.076507 5.362714 6.193377 42 C 5.642741 4.778209 5.189942 6.345117 7.083578 43 H 6.530282 5.565776 5.879541 7.086058 7.721473 44 H 5.734434 4.871206 5.060138 6.050680 6.668826 45 H 5.776622 5.130006 5.777266 6.903243 7.769020 46 H 3.312166 2.167726 2.732240 4.135489 5.067518 11 12 13 14 15 11 C 0.000000 12 C 1.393344 0.000000 13 C 2.421525 1.395872 0.000000 14 H 3.389613 2.133991 1.084773 0.000000 15 H 2.155252 1.086071 2.147171 2.438654 0.000000 16 H 1.085749 2.158443 3.407694 4.283925 2.492419 17 H 2.158609 3.393383 3.865403 4.949665 4.299243 18 H 3.390826 3.862807 3.397368 4.314686 4.948787 19 H 5.096746 5.131481 4.156056 4.702965 6.157201 20 C 8.737653 8.107547 6.728440 6.465310 8.806195 21 C 9.541790 8.797755 7.416075 7.014500 9.398950 22 C 10.923421 10.191050 8.807719 8.395110 10.788353 23 C 11.556042 10.919018 9.534708 9.207798 11.586477 24 C 10.914380 10.382096 9.020077 8.804556 11.121566 25 C 9.533633 9.020808 7.669542 7.502359 9.782208 26 H 9.171104 8.765590 7.464533 7.409411 9.581247 27 H 11.582128 11.121871 9.783540 9.624203 11.895692 28 H 12.640651 12.001743 10.616337 10.274039 12.660723 29 H 11.594982 10.801175 9.431518 8.948738 11.335151 30 H 9.199807 8.370858 7.013842 6.528697 8.893559 31 C 7.643713 6.625115 5.271134 4.585154 7.015681 32 O 8.262737 7.255246 5.922439 5.240926 7.631127 33 O 8.017939 6.894047 5.622311 4.805272 7.138026 34 C 9.104940 7.892812 6.692215 5.766641 7.995595 35 H 9.462433 8.218706 7.095563 6.141542 8.236702 36 H 8.888946 7.627051 6.493018 5.510330 7.645165 37 H 9.941350 8.776335 7.521538 6.647271 8.944341 38 H 6.662476 5.819423 4.488106 4.064992 6.363826 39 C 5.583720 4.685029 3.432319 2.998382 5.179905 40 O 5.856244 5.176314 4.034274 3.854009 5.771677 41 O 6.008125 4.894922 3.787029 3.034727 5.110548 42 C 6.858023 5.802760 4.873409 4.198143 5.924602 43 H 7.323170 6.160171 5.341854 4.532437 6.094898 44 H 6.441567 5.511818 4.746336 4.254583 5.653997 45 H 7.691281 6.699974 5.672228 5.041972 6.912535 46 H 4.990735 3.914505 2.589591 1.902522 4.326002 16 17 18 19 20 16 H 0.000000 17 H 2.493707 0.000000 18 H 4.283716 2.437836 0.000000 19 H 6.103013 4.478252 2.050570 0.000000 20 C 9.822947 8.847756 6.523217 4.621719 0.000000 21 C 10.615972 9.820937 7.575111 5.727021 1.406763 22 C 11.999627 11.134429 8.839501 6.917864 2.437398 23 C 12.640951 11.575695 9.195610 7.199683 2.823459 24 C 11.996154 10.776928 8.363525 6.367190 2.437317 25 C 10.614245 9.415354 7.015313 5.049225 1.407708 26 H 10.235463 8.905016 6.506259 4.599418 2.155427 27 H 12.654548 11.310897 8.887807 6.909069 3.416099 28 H 13.725412 12.636280 10.245276 8.234490 3.909325 29 H 12.658007 11.908093 9.669957 7.791164 3.415600 30 H 10.251967 9.659281 7.545561 5.844765 2.165803 31 C 8.671340 8.477897 6.615509 5.352792 3.003573 32 O 9.283089 9.062358 7.171014 5.889745 3.202366 33 O 8.994692 9.053759 7.365468 6.229171 3.930424 34 C 10.037989 10.285950 8.677308 7.583495 4.905158 35 H 10.351603 10.737442 9.240151 8.217138 5.666558 36 H 9.783344 10.190397 8.713167 7.788821 5.467252 37 H 10.907753 10.992269 9.229123 7.953090 4.663072 38 H 7.700018 7.294035 5.414630 4.136560 3.057708 39 C 6.582424 6.416819 4.831650 4.223881 4.460097 40 O 6.835180 6.386497 4.721378 4.103734 4.624985 41 O 6.915521 7.201817 5.916425 5.493531 5.302324 42 C 7.681258 8.037679 6.866756 6.517391 6.143019 43 H 8.074928 8.711341 7.703285 7.431143 6.879216 44 H 7.201000 7.559588 6.578208 6.480505 6.747977 45 H 8.561475 8.685539 7.286077 6.675153 5.709761 46 H 5.987045 6.103823 4.715684 4.236836 4.720268 21 22 23 24 25 21 C 0.000000 22 C 1.394970 0.000000 23 C 2.421444 1.395740 0.000000 24 C 2.786477 2.411401 1.397869 0.000000 25 C 2.412789 2.785189 2.420569 1.392620 0.000000 26 H 3.396509 3.870217 3.402536 2.150458 1.085620 27 H 3.872483 3.398346 2.157956 1.086130 2.147501 28 H 3.406294 2.158258 1.085867 2.159927 3.405111 29 H 2.148574 1.086219 2.156669 3.399187 3.871376 30 H 1.086731 2.144430 3.398318 3.873041 3.404551 31 C 3.054101 4.242176 5.145251 5.110963 4.180322 32 O 3.387264 4.352213 5.026233 4.894377 4.062960 33 O 3.542122 4.617451 5.753874 5.997180 5.217037 34 C 4.344684 5.128375 6.241716 6.636851 6.054156 35 H 4.945177 5.663956 6.885808 7.415076 6.883991 36 H 5.123018 5.949272 6.947256 7.197954 6.534213 37 H 3.969638 4.505209 5.549864 6.053777 5.668622 38 H 3.178408 4.546381 5.539253 5.474508 4.407028 39 C 5.261360 6.518996 7.056142 6.482401 5.218656 40 O 5.651290 6.819034 7.125947 6.344025 5.070442 41 O 5.850882 7.056667 7.713670 7.306410 6.152652 42 C 6.733253 7.806672 8.317983 7.845425 6.780939 43 H 7.300234 8.338636 8.946307 8.603260 7.603954 44 H 7.491105 8.594008 9.017089 8.409153 7.281002 45 H 6.311802 7.260905 7.650832 7.156646 6.194228 46 H 5.150981 6.521068 7.387273 7.098847 5.867972 26 27 28 29 30 26 H 0.000000 27 H 2.469573 0.000000 28 H 4.299619 2.490694 0.000000 29 H 4.956368 4.301206 2.489850 0.000000 30 H 4.304032 4.959094 4.293259 2.456743 0.000000 31 C 4.618921 6.064529 6.117544 4.726694 2.664562 32 O 4.420451 5.735778 5.938844 4.904027 3.308504 33 O 5.794954 7.015441 6.643646 4.811445 2.776684 34 C 6.682164 7.612615 6.994581 5.137798 3.654278 35 H 7.572160 8.425562 7.585310 5.498382 4.101286 36 H 7.031054 8.113380 7.717680 6.055994 4.540322 37 H 6.378751 6.992110 6.206336 4.453714 3.446714 38 H 4.813535 6.471960 6.567692 5.027832 2.578839 39 C 5.032550 7.187614 8.094667 7.250757 5.150623 40 O 4.651458 6.893767 8.143537 7.664473 5.758324 41 O 6.095681 8.053975 8.706579 7.652960 5.587398 42 C 6.632902 8.475752 9.247314 8.420403 6.596161 43 H 7.552740 9.275777 9.840881 8.843919 7.050914 44 H 6.980969 8.963930 9.964583 9.279246 7.413630 45 H 6.049609 7.721655 8.528535 7.903335 6.314827 46 H 5.951651 7.987085 8.439925 7.055257 4.649918 31 32 33 34 35 31 C 0.000000 32 O 1.209926 0.000000 33 O 1.352497 2.261048 0.000000 34 C 2.355534 2.651491 1.438925 0.000000 35 H 3.236480 3.710073 2.022975 1.089378 0.000000 36 H 2.663072 2.675356 2.086399 1.092110 1.794120 37 H 2.640503 2.612362 2.088723 1.091738 1.795505 38 H 2.126678 3.255963 2.356230 3.793058 4.231545 39 C 2.857130 2.926890 3.829707 4.687936 5.526188 40 O 3.684665 3.484345 4.830175 5.640663 6.557340 41 O 2.982283 2.951201 3.625838 4.145547 4.930814 42 C 3.973933 3.522548 4.666228 4.849911 5.699216 43 H 4.398702 3.986990 4.813731 4.736532 5.469876 44 H 4.843784 4.432443 5.611691 5.905071 6.737957 45 H 3.826088 3.074334 4.678196 4.768389 5.732108 46 H 2.747724 3.564793 3.048136 4.189859 4.679596 36 37 38 39 40 36 H 0.000000 37 H 1.778967 0.000000 38 H 4.318735 4.260230 0.000000 39 C 4.382626 5.175593 3.458615 0.000000 40 O 5.319668 5.975051 4.306600 1.206806 0.000000 41 O 3.576576 4.757273 4.002722 1.354190 2.262318 42 C 4.066764 5.303685 5.329250 2.354207 2.654539 43 H 3.796796 5.262927 5.836021 3.236788 3.712772 44 H 5.141256 6.371074 5.966060 2.652246 2.608301 45 H 4.043814 4.998709 5.445160 2.642553 2.685780 46 H 4.148773 4.969520 2.298649 2.126512 3.235698 41 42 43 44 45 41 O 0.000000 42 C 1.439830 0.000000 43 H 2.023733 1.089758 0.000000 44 H 2.090605 1.091666 1.794035 0.000000 45 H 2.081582 1.091538 1.795246 1.782482 0.000000 46 H 2.366438 3.802185 4.248166 4.254801 4.328126 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862200 0.330972 -0.256248 2 6 0 0.618822 0.132519 -0.728240 3 6 0 1.287526 -1.085614 -0.108212 4 6 0 0.490407 -2.134749 0.197527 5 1 0 0.938943 -3.073742 0.507802 6 6 0 -0.950384 -2.108204 0.027614 7 6 0 -1.645376 -0.972459 -0.219795 8 6 0 -3.122459 -0.904075 -0.347392 9 6 0 -3.946334 -2.029886 -0.125009 10 6 0 -5.327723 -1.957937 -0.263318 11 6 0 -5.944380 -0.754030 -0.619212 12 6 0 -5.153262 0.374080 -0.826355 13 6 0 -3.765738 0.300423 -0.692897 14 1 0 -3.187599 1.204399 -0.851999 15 1 0 -5.611380 1.321743 -1.093961 16 1 0 -7.023576 -0.698508 -0.724585 17 1 0 -5.928143 -2.845052 -0.083530 18 1 0 -3.507434 -2.974202 0.174409 19 1 0 -1.459550 -3.061188 0.115729 20 6 0 2.763084 -1.188762 -0.038127 21 6 0 3.587974 -0.603360 -1.015799 22 6 0 4.973331 -0.760959 -0.972312 23 6 0 5.568087 -1.497915 0.052992 24 6 0 4.762230 -2.072990 1.039867 25 6 0 3.378960 -1.917780 0.996703 26 1 0 2.763016 -2.334088 1.787824 27 1 0 5.213570 -2.632771 1.853880 28 1 0 6.646974 -1.615363 0.089286 29 1 0 5.587152 -0.307471 -1.745257 30 1 0 3.146955 -0.036063 -1.831066 31 6 0 1.377336 1.437372 -0.490423 32 8 0 1.819575 1.809942 0.572373 33 8 0 1.457020 2.158134 -1.632089 34 6 0 2.086542 3.445056 -1.497780 35 1 0 2.093655 3.870716 -2.500530 36 1 0 1.514571 4.077024 -0.815014 37 1 0 3.103337 3.335316 -1.115709 38 1 0 0.568241 -0.016352 -1.815116 39 6 0 -0.940722 1.007730 1.123643 40 8 0 -0.947093 0.442511 2.189882 41 8 0 -1.053595 2.349210 0.976935 42 6 0 -1.023057 3.095904 2.207637 43 1 0 -1.123096 4.140925 1.915242 44 1 0 -1.847229 2.797531 2.858367 45 1 0 -0.074742 2.926541 2.720931 46 1 0 -1.296916 1.030223 -0.972705 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3570543 0.1318111 0.1120217 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2284.5724147467 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.37D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999944 -0.007576 -0.002952 0.006707 Ang= -1.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27044632 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031075 -0.001022975 0.002635875 2 6 -0.000930771 -0.001162297 -0.000161233 3 6 0.000127867 0.000659184 0.003269449 4 6 -0.000630361 0.001004667 -0.002067595 5 1 0.000346457 -0.000609199 -0.000061772 6 6 -0.000782317 -0.000998356 0.001357156 7 6 -0.000200016 0.001050441 -0.003247264 8 6 0.000599085 -0.000366015 0.002746486 9 6 -0.001117927 0.000030544 0.000113362 10 6 -0.000885831 -0.000324268 0.000379970 11 6 0.000141224 -0.000230279 0.001001643 12 6 0.000641871 -0.000093882 0.000672109 13 6 -0.000194581 0.000058062 -0.001755924 14 1 0.000444349 0.000367693 -0.001400802 15 1 -0.000436531 0.000010335 -0.000366711 16 1 -0.000020640 0.000109884 -0.000456875 17 1 0.000389047 0.000140646 -0.000252543 18 1 0.000688377 0.000124022 0.000939399 19 1 0.000588963 0.000628119 -0.001080920 20 6 0.000386247 -0.000401277 -0.002220278 21 6 0.000304256 0.000047874 0.001022104 22 6 0.000258122 -0.000125429 -0.000989310 23 6 0.000357850 -0.000112512 -0.001219789 24 6 -0.000923136 0.000511279 0.000117852 25 6 -0.000812711 0.000178183 0.000184750 26 1 0.000337353 0.000058002 -0.000038885 27 1 0.000374892 -0.000286460 0.000256312 28 1 0.000026113 -0.000059681 0.000471444 29 1 -0.000281435 0.000173880 0.000436753 30 1 0.000097553 0.000012466 0.000103824 31 6 0.000736536 0.000799537 0.000203719 32 8 -0.000186642 0.000000135 0.000394849 33 8 -0.000451455 -0.000492246 0.000271095 34 6 0.000378805 0.000659433 -0.000297501 35 1 -0.000582786 0.000301474 0.000114430 36 1 -0.000025409 -0.000454605 -0.000470797 37 1 0.000205553 -0.000230321 0.000638941 38 1 0.000488371 0.000715508 0.000151027 39 6 -0.000385011 0.000990823 -0.004363256 40 8 0.000416877 -0.001021840 0.001588014 41 8 0.000362218 -0.001168094 0.000076509 42 6 -0.000429101 0.001359894 0.000373324 43 1 -0.000546553 -0.000290961 -0.000067335 44 1 0.000561493 0.000028364 -0.000603208 45 1 0.000043424 -0.000327896 0.000581716 46 1 0.000489233 -0.000241860 0.001019885 ------------------------------------------------------------------- Cartesian Forces: Max 0.004363256 RMS 0.000898959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006185734 RMS 0.000899989 Search for a local minimum. Step number 8 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -1.17D-03 DEPred=-1.71D-03 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 2.4000D+00 9.4816D-01 Trust test= 6.84D-01 RLast= 3.16D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00336 0.00445 0.01137 0.01507 Eigenvalues --- 0.01523 0.01658 0.01793 0.01836 0.02140 Eigenvalues --- 0.02162 0.02525 0.02613 0.02665 0.02669 Eigenvalues --- 0.02717 0.02730 0.02769 0.02771 0.02779 Eigenvalues --- 0.02784 0.02801 0.02825 0.02828 0.02829 Eigenvalues --- 0.02869 0.02870 0.02875 0.02878 0.02889 Eigenvalues --- 0.02891 0.02905 0.02906 0.03600 0.04174 Eigenvalues --- 0.04683 0.04735 0.05298 0.05943 0.06036 Eigenvalues --- 0.06592 0.10285 0.10338 0.10765 0.10789 Eigenvalues --- 0.13802 0.15623 0.15685 0.15915 0.15964 Eigenvalues --- 0.15975 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16061 0.16133 0.17639 Eigenvalues --- 0.19560 0.21766 0.21990 0.22000 0.22002 Eigenvalues --- 0.22045 0.22567 0.23214 0.23428 0.24371 Eigenvalues --- 0.24812 0.24902 0.24945 0.24978 0.24999 Eigenvalues --- 0.25004 0.25060 0.25162 0.26382 0.28035 Eigenvalues --- 0.28961 0.29110 0.29303 0.31574 0.31765 Eigenvalues --- 0.31911 0.31928 0.31950 0.32008 0.32037 Eigenvalues --- 0.32071 0.32914 0.33120 0.33130 0.33165 Eigenvalues --- 0.33190 0.33228 0.33381 0.33575 0.33670 Eigenvalues --- 0.33702 0.33758 0.33805 0.39858 0.41994 Eigenvalues --- 0.43735 0.45524 0.49868 0.49958 0.49998 Eigenvalues --- 0.50405 0.52025 0.52139 0.52242 0.52310 Eigenvalues --- 0.53284 0.54861 0.54953 0.55596 0.56329 Eigenvalues --- 0.56455 0.56555 0.57381 0.57432 0.58959 Eigenvalues --- 0.99079 0.99109 RFO step: Lambda=-5.63100748D-04 EMin= 2.72896026D-03 Quartic linear search produced a step of -0.21394. Iteration 1 RMS(Cart)= 0.05744682 RMS(Int)= 0.00086555 Iteration 2 RMS(Cart)= 0.00120774 RMS(Int)= 0.00003735 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00003735 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96126 0.00189 0.00318 -0.00393 -0.00080 2.96046 R2 2.87439 0.00145 0.00126 0.00090 0.00214 2.87653 R3 2.90813 0.00095 0.00125 -0.00059 0.00066 2.90879 R4 2.06252 -0.00088 -0.00055 -0.00054 -0.00108 2.06144 R5 2.87552 0.00048 0.00193 -0.00316 -0.00124 2.87428 R6 2.88735 -0.00007 0.00101 -0.00283 -0.00182 2.88553 R7 2.07528 0.00055 -0.00017 0.00203 0.00186 2.07713 R8 2.55607 0.00010 -0.00051 0.00080 0.00032 2.55638 R9 2.79834 -0.00183 -0.00044 -0.00222 -0.00266 2.79568 R10 2.05204 0.00026 0.00055 -0.00009 0.00045 2.05249 R11 2.74203 -0.00176 -0.00085 -0.00045 -0.00126 2.74077 R12 2.55926 -0.00107 -0.00095 0.00098 0.00006 2.55932 R13 2.04858 0.00114 0.00104 0.00063 0.00167 2.05025 R14 2.80466 -0.00163 -0.00084 -0.00088 -0.00172 2.80294 R15 2.66958 -0.00097 -0.00103 -0.00015 -0.00118 2.66840 R16 2.66176 0.00142 0.00015 0.00047 0.00062 2.66238 R17 2.62702 -0.00049 -0.00037 -0.00051 -0.00089 2.62613 R18 2.04756 0.00104 0.00113 0.00032 0.00145 2.04901 R19 2.64313 -0.00076 -0.00032 -0.00098 -0.00131 2.64182 R20 2.05260 0.00048 -0.00010 0.00134 0.00123 2.05383 R21 2.63304 -0.00061 -0.00023 -0.00100 -0.00123 2.63181 R22 2.05177 0.00047 -0.00002 0.00121 0.00119 2.05296 R23 2.63782 -0.00054 -0.00036 -0.00042 -0.00078 2.63703 R24 2.05238 0.00056 -0.00007 0.00143 0.00136 2.05374 R25 2.04992 -0.00112 -0.00040 -0.00114 -0.00153 2.04839 R26 2.65840 0.00023 0.00006 -0.00100 -0.00094 2.65746 R27 2.66018 -0.00043 -0.00047 -0.00102 -0.00149 2.65869 R28 2.63611 -0.00076 -0.00023 -0.00105 -0.00128 2.63483 R29 2.05362 -0.00011 -0.00032 0.00098 0.00065 2.05428 R30 2.63757 -0.00030 -0.00048 0.00001 -0.00047 2.63710 R31 2.05266 0.00053 -0.00007 0.00139 0.00132 2.05398 R32 2.64159 -0.00089 -0.00025 -0.00132 -0.00157 2.64002 R33 2.05199 0.00048 -0.00001 0.00124 0.00122 2.05321 R34 2.63167 -0.00019 -0.00049 0.00041 -0.00008 2.63159 R35 2.05249 0.00053 -0.00012 0.00146 0.00135 2.05383 R36 2.05152 0.00023 0.00057 -0.00014 0.00043 2.05196 R37 2.28643 0.00007 -0.00022 0.00064 0.00042 2.28685 R38 2.55585 0.00032 0.00015 -0.00009 0.00007 2.55592 R39 2.71917 -0.00013 -0.00024 0.00027 0.00003 2.71920 R40 2.05863 0.00064 -0.00029 0.00202 0.00173 2.06036 R41 2.06379 0.00064 -0.00016 0.00178 0.00161 2.06540 R42 2.06309 0.00070 -0.00015 0.00187 0.00171 2.06480 R43 2.28053 0.00082 -0.00014 0.00084 0.00071 2.28124 R44 2.55905 0.00006 0.00004 -0.00035 -0.00031 2.55874 R45 2.72088 -0.00076 -0.00020 -0.00096 -0.00116 2.71972 R46 2.05934 0.00058 -0.00030 0.00192 0.00162 2.06097 R47 2.06295 0.00077 -0.00014 0.00190 0.00176 2.06471 R48 2.06271 0.00065 -0.00027 0.00200 0.00173 2.06444 A1 1.96635 -0.00046 0.00121 -0.00898 -0.00786 1.95849 A2 1.95411 0.00144 0.00500 -0.00066 0.00437 1.95847 A3 1.83367 -0.00033 -0.00159 -0.00038 -0.00196 1.83170 A4 1.90613 -0.00053 -0.00117 0.00491 0.00385 1.90998 A5 1.93870 0.00021 -0.00131 0.00238 0.00108 1.93977 A6 1.86140 -0.00030 -0.00243 0.00321 0.00076 1.86217 A7 1.97576 -0.00026 0.00156 -0.00739 -0.00596 1.96980 A8 1.89036 0.00127 0.00343 0.00261 0.00611 1.89647 A9 1.84599 -0.00018 -0.00114 -0.00143 -0.00261 1.84338 A10 1.98458 -0.00074 -0.00145 0.00470 0.00332 1.98790 A11 1.89124 0.00003 -0.00105 -0.00360 -0.00464 1.88660 A12 1.86782 -0.00009 -0.00161 0.00534 0.00372 1.87154 A13 2.04209 -0.00044 0.00158 -0.00795 -0.00643 2.03567 A14 2.10941 0.00067 0.00224 0.00196 0.00422 2.11363 A15 2.12058 -0.00019 -0.00353 0.00644 0.00295 2.12352 A16 2.08503 -0.00023 -0.00041 0.00115 0.00073 2.08577 A17 2.14660 0.00053 0.00092 -0.00234 -0.00145 2.14514 A18 2.04814 -0.00030 -0.00066 0.00215 0.00149 2.04963 A19 2.14872 0.00105 0.00068 0.00045 0.00110 2.14982 A20 2.02726 0.00026 0.00053 0.00079 0.00132 2.02857 A21 2.10719 -0.00132 -0.00121 -0.00128 -0.00249 2.10470 A22 2.04742 -0.00064 0.00122 -0.00668 -0.00553 2.04189 A23 2.06109 0.00619 0.00518 0.00886 0.01406 2.07515 A24 2.17132 -0.00556 -0.00654 -0.00255 -0.00906 2.16225 A25 2.12959 -0.00522 -0.00583 -0.00321 -0.00903 2.12056 A26 2.11181 0.00604 0.00563 0.00570 0.01133 2.12314 A27 2.04177 -0.00081 0.00020 -0.00251 -0.00231 2.03946 A28 2.12071 0.00063 0.00017 0.00160 0.00177 2.12248 A29 2.09649 -0.00080 -0.00102 -0.00038 -0.00140 2.09509 A30 2.06589 0.00017 0.00085 -0.00120 -0.00035 2.06554 A31 2.10362 0.00006 -0.00014 -0.00003 -0.00017 2.10345 A32 2.08352 -0.00000 0.00005 0.00043 0.00047 2.08399 A33 2.09601 -0.00005 0.00010 -0.00040 -0.00030 2.09571 A34 2.07647 -0.00000 0.00005 -0.00046 -0.00041 2.07606 A35 2.10242 -0.00000 -0.00002 0.00023 0.00021 2.10263 A36 2.10427 0.00000 -0.00003 0.00023 0.00020 2.10447 A37 2.10302 0.00010 0.00007 0.00014 0.00021 2.10323 A38 2.09855 -0.00018 -0.00017 -0.00060 -0.00077 2.09778 A39 2.08161 0.00007 0.00010 0.00046 0.00056 2.08217 A40 2.12063 0.00002 -0.00034 0.00125 0.00091 2.12154 A41 2.10040 0.00103 0.00176 0.00142 0.00317 2.10357 A42 2.06210 -0.00105 -0.00142 -0.00269 -0.00411 2.05799 A43 2.12047 0.00031 0.00246 -0.00381 -0.00135 2.11912 A44 2.10228 0.00001 -0.00203 0.00278 0.00076 2.10304 A45 2.05992 -0.00032 -0.00050 0.00109 0.00059 2.06052 A46 2.11024 0.00014 0.00016 -0.00013 0.00004 2.11027 A47 2.09514 -0.00000 0.00122 -0.00215 -0.00093 2.09420 A48 2.07760 -0.00013 -0.00139 0.00231 0.00092 2.07852 A49 2.10103 -0.00006 0.00013 -0.00080 -0.00067 2.10036 A50 2.08501 0.00017 -0.00003 0.00134 0.00131 2.08632 A51 2.09713 -0.00012 -0.00010 -0.00054 -0.00064 2.09649 A52 2.08309 0.00014 -0.00024 0.00108 0.00083 2.08392 A53 2.10023 -0.00008 0.00013 -0.00067 -0.00053 2.09970 A54 2.09982 -0.00005 0.00012 -0.00041 -0.00030 2.09952 A55 2.10005 0.00001 0.00009 -0.00049 -0.00040 2.09965 A56 2.09622 -0.00008 0.00000 -0.00049 -0.00049 2.09573 A57 2.08682 0.00007 -0.00009 0.00098 0.00089 2.08772 A58 2.11188 0.00009 0.00039 -0.00078 -0.00039 2.11149 A59 2.07838 0.00007 0.00018 -0.00028 -0.00009 2.07829 A60 2.09235 -0.00016 -0.00057 0.00111 0.00054 2.09289 A61 2.19093 0.00008 -0.00123 0.00094 -0.00003 2.19090 A62 1.93154 0.00053 0.00034 0.00076 0.00135 1.93290 A63 2.16017 -0.00061 -0.00058 -0.00150 -0.00183 2.15834 A64 2.00822 0.00009 -0.00007 0.00025 0.00017 2.00839 A65 1.84045 0.00034 -0.00057 0.00253 0.00197 1.84242 A66 1.92491 -0.00021 0.00050 -0.00163 -0.00113 1.92379 A67 1.92861 -0.00017 0.00060 -0.00183 -0.00124 1.92737 A68 1.93134 0.00002 -0.00040 0.00073 0.00032 1.93166 A69 1.93407 -0.00005 -0.00040 0.00022 -0.00018 1.93389 A70 1.90409 0.00007 0.00026 0.00000 0.00026 1.90435 A71 2.19756 0.00020 0.00000 0.00101 0.00090 2.19846 A72 1.92064 0.00006 0.00102 -0.00207 -0.00116 1.91948 A73 2.16427 -0.00022 -0.00103 0.00206 0.00091 2.16518 A74 2.00354 0.00051 -0.00006 0.00179 0.00173 2.00527 A75 1.84006 0.00040 -0.00049 0.00265 0.00215 1.84221 A76 1.93024 -0.00048 0.00011 -0.00183 -0.00173 1.92851 A77 1.91762 0.00002 0.00090 -0.00210 -0.00120 1.91642 A78 1.93128 0.00009 -0.00039 0.00099 0.00060 1.93188 A79 1.93341 -0.00016 -0.00054 -0.00038 -0.00092 1.93249 A80 1.91048 0.00014 0.00040 0.00066 0.00106 1.91154 D1 -0.74875 -0.00017 0.01167 -0.04958 -0.03791 -0.78666 D2 -2.96634 -0.00000 0.00967 -0.05236 -0.04267 -3.00901 D3 1.31945 -0.00039 0.01052 -0.05900 -0.04847 1.27098 D4 1.40790 -0.00011 0.01499 -0.05042 -0.03547 1.37243 D5 -0.80969 0.00005 0.01299 -0.05320 -0.04022 -0.84992 D6 -2.80709 -0.00034 0.01384 -0.05983 -0.04603 -2.85311 D7 -2.86170 0.00005 0.01362 -0.04716 -0.03355 -2.89526 D8 1.20389 0.00022 0.01162 -0.04993 -0.03831 1.16558 D9 -0.79350 -0.00017 0.01247 -0.05657 -0.04412 -0.83762 D10 0.51653 0.00042 -0.00402 0.02149 0.01744 0.53397 D11 -2.70906 -0.00002 -0.00619 0.01671 0.01050 -2.69857 D12 -1.66652 -0.00072 -0.01054 0.02510 0.01453 -1.65199 D13 1.39107 -0.00117 -0.01271 0.02031 0.00759 1.39866 D14 2.56841 -0.00015 -0.00612 0.01674 0.01058 2.57899 D15 -0.65718 -0.00060 -0.00829 0.01196 0.00364 -0.65355 D16 -1.56073 0.00100 0.00287 0.08110 0.08401 -1.47672 D17 1.62065 -0.00006 0.00316 0.05347 0.05668 1.67733 D18 0.62942 0.00104 0.00719 0.07266 0.07982 0.70925 D19 -2.47239 -0.00002 0.00749 0.04503 0.05249 -2.41989 D20 2.72586 0.00083 0.00365 0.08003 0.08367 2.80953 D21 -0.37595 -0.00023 0.00395 0.05241 0.05634 -0.31961 D22 0.53205 -0.00025 -0.01188 0.04394 0.03203 0.56408 D23 -2.76683 -0.00004 -0.01006 0.04767 0.03757 -2.72926 D24 2.69910 0.00066 -0.00710 0.04526 0.03816 2.73726 D25 -0.59978 0.00088 -0.00527 0.04899 0.04370 -0.55609 D26 -1.50974 0.00011 -0.01070 0.05242 0.04171 -1.46803 D27 1.47457 0.00032 -0.00888 0.05615 0.04724 1.52181 D28 1.38767 0.00011 0.00211 -0.01954 -0.01747 1.37021 D29 -1.71945 -0.00005 0.02188 -0.02583 -0.00396 -1.72341 D30 -0.82483 -0.00000 -0.00162 -0.01534 -0.01694 -0.84177 D31 2.35124 -0.00017 0.01815 -0.02163 -0.00344 2.34780 D32 -2.91252 0.00047 0.00161 -0.01730 -0.01569 -2.92821 D33 0.26354 0.00030 0.02139 -0.02359 -0.00219 0.26135 D34 2.99000 0.00038 0.00319 0.00083 0.00402 2.99402 D35 -0.06052 0.00044 0.00521 -0.01212 -0.00692 -0.06744 D36 0.00677 0.00009 0.00084 -0.00249 -0.00167 0.00510 D37 -3.04375 0.00015 0.00285 -0.01544 -0.01261 -3.05636 D38 -0.54325 -0.00034 0.00399 -0.03419 -0.03022 -0.57347 D39 2.63317 -0.00029 0.00599 -0.03611 -0.03014 2.60304 D40 2.43392 -0.00014 0.00635 -0.03162 -0.02524 2.40868 D41 -0.67284 -0.00009 0.00836 -0.03353 -0.02516 -0.69800 D42 -0.21213 -0.00039 0.00260 -0.01736 -0.01476 -0.22689 D43 2.93590 -0.00046 0.00205 -0.00849 -0.00645 2.92945 D44 3.01873 -0.00033 0.00457 -0.03001 -0.02545 2.99328 D45 -0.11642 -0.00040 0.00401 -0.02115 -0.01715 -0.13357 D46 -0.04755 -0.00029 -0.00310 0.01055 0.00744 -0.04011 D47 -3.09931 -0.00046 -0.00150 0.01508 0.01354 -3.08577 D48 3.08732 -0.00021 -0.00251 0.00131 -0.00119 3.08613 D49 0.03556 -0.00038 -0.00091 0.00584 0.00490 0.04047 D50 -2.97231 -0.00051 0.00178 -0.01687 -0.01508 -2.98738 D51 0.16421 -0.00055 0.00234 -0.01963 -0.01729 0.14693 D52 0.07880 -0.00067 -0.00006 -0.02217 -0.02224 0.05656 D53 -3.06786 -0.00072 0.00050 -0.02494 -0.02445 -3.09231 D54 -3.12775 -0.00005 0.00031 -0.00265 -0.00233 -3.13008 D55 0.02938 -0.00015 0.00006 -0.00435 -0.00427 0.02511 D56 0.01872 -0.00003 -0.00024 -0.00001 -0.00026 0.01846 D57 -3.10733 -0.00013 -0.00049 -0.00171 -0.00220 -3.10954 D58 3.13242 0.00009 -0.00042 0.00320 0.00280 3.13522 D59 -0.02139 0.00001 -0.00060 0.00140 0.00081 -0.02058 D60 -0.01400 0.00004 0.00011 0.00056 0.00067 -0.01333 D61 3.11538 -0.00005 -0.00008 -0.00124 -0.00132 3.11406 D62 -0.00922 0.00000 0.00020 -0.00040 -0.00020 -0.00942 D63 -3.14125 -0.00002 -0.00002 -0.00051 -0.00053 3.14140 D64 3.11710 0.00009 0.00043 0.00127 0.00171 3.11880 D65 -0.01494 0.00007 0.00021 0.00116 0.00137 -0.01356 D66 -0.00569 0.00001 -0.00002 0.00024 0.00022 -0.00547 D67 -3.13900 -0.00000 -0.00014 0.00001 -0.00013 -3.13914 D68 3.12627 0.00003 0.00020 0.00036 0.00056 3.12683 D69 -0.00704 0.00002 0.00008 0.00012 0.00021 -0.00683 D70 0.01036 -0.00001 -0.00011 0.00029 0.00018 0.01054 D71 -3.13127 0.00000 -0.00007 0.00021 0.00014 -3.13113 D72 -3.13952 0.00000 0.00000 0.00052 0.00053 -3.13899 D73 0.00203 0.00001 0.00004 0.00044 0.00049 0.00252 D74 -0.00027 -0.00002 0.00007 -0.00070 -0.00063 -0.00090 D75 -3.12991 0.00006 0.00022 0.00103 0.00126 -3.12865 D76 3.14136 -0.00002 0.00003 -0.00062 -0.00059 3.14077 D77 0.01172 0.00005 0.00019 0.00112 0.00130 0.01303 D78 -3.08873 -0.00003 0.00021 -0.00004 0.00016 -3.08857 D79 0.03065 -0.00004 -0.00037 0.00180 0.00143 0.03208 D80 0.01885 -0.00007 -0.00178 0.00186 0.00008 0.01893 D81 3.13823 -0.00008 -0.00236 0.00371 0.00135 3.13958 D82 3.09046 0.00005 -0.00002 -0.00003 -0.00006 3.09040 D83 -0.08737 0.00011 -0.00017 0.00182 0.00164 -0.08573 D84 -0.01749 0.00009 0.00184 -0.00178 0.00006 -0.01742 D85 3.08787 0.00014 0.00169 0.00006 0.00176 3.08963 D86 -0.00824 0.00002 0.00063 -0.00077 -0.00014 -0.00838 D87 3.13035 -0.00000 0.00027 -0.00069 -0.00042 3.12993 D88 -3.12785 0.00002 0.00117 -0.00254 -0.00137 -3.12922 D89 0.01075 -0.00000 0.00080 -0.00246 -0.00166 0.00909 D90 -0.00424 0.00003 0.00051 -0.00044 0.00006 -0.00418 D91 -3.13548 -0.00001 -0.00031 0.00004 -0.00027 -3.13575 D92 3.14037 0.00005 0.00087 -0.00053 0.00034 3.14071 D93 0.00913 0.00001 0.00006 -0.00005 0.00001 0.00914 D94 0.00561 -0.00002 -0.00045 0.00052 0.00007 0.00569 D95 -3.12101 -0.00005 -0.00087 0.00080 -0.00007 -3.12108 D96 3.13685 0.00002 0.00037 0.00004 0.00041 3.13726 D97 0.01023 -0.00001 -0.00005 0.00032 0.00026 0.01049 D98 0.00548 -0.00004 -0.00075 0.00061 -0.00014 0.00534 D99 -3.09958 -0.00010 -0.00061 -0.00122 -0.00184 -3.10142 D100 3.13218 -0.00001 -0.00032 0.00032 -0.00001 3.13218 D101 0.02712 -0.00007 -0.00019 -0.00151 -0.00171 0.02541 D102 3.08101 0.00016 -0.00897 0.00328 -0.00567 3.07534 D103 -0.02683 -0.00002 0.01044 -0.00293 0.00749 -0.01934 D104 3.11306 0.00005 -0.00053 0.00462 0.00409 3.11715 D105 -1.08449 0.00016 -0.00108 0.00610 0.00502 -1.07946 D106 1.02221 -0.00000 -0.00004 0.00384 0.00381 1.02602 D107 -3.05548 0.00069 0.00229 0.01707 0.01936 -3.03612 D108 0.12498 -0.00036 0.00255 -0.00990 -0.00734 0.11764 D109 3.14106 0.00011 -0.00152 0.01216 0.01063 -3.13149 D110 -1.05396 0.00020 -0.00223 0.01393 0.01170 -1.04226 D111 1.05701 0.00007 -0.00107 0.01219 0.01112 1.06813 Item Value Threshold Converged? Maximum Force 0.006186 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.229287 0.001800 NO RMS Displacement 0.057593 0.001200 NO Predicted change in Energy=-3.933493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079508 -0.194732 -0.128462 2 6 0 0.004864 0.084547 1.411245 3 6 0 1.344880 -0.090564 2.109206 4 6 0 2.448379 0.215162 1.388906 5 1 0 3.417157 0.240802 1.879313 6 6 0 2.394671 0.609983 -0.005638 7 6 0 1.289550 0.464762 -0.774949 8 6 0 1.237310 0.799431 -2.219005 9 6 0 2.383545 1.239840 -2.916206 10 6 0 2.334165 1.566909 -4.265956 11 6 0 1.137238 1.456657 -4.979815 12 6 0 -0.003190 1.007605 -4.318471 13 6 0 0.045556 0.685066 -2.961675 14 1 0 -0.863781 0.328075 -2.491953 15 1 0 -0.942068 0.904985 -4.856142 16 1 0 1.100025 1.710373 -6.035498 17 1 0 3.238348 1.902274 -4.767158 18 1 0 3.334988 1.317837 -2.402053 19 1 0 3.306478 1.025286 -0.421863 20 6 0 1.419642 -0.386753 3.556735 21 6 0 0.465957 0.118148 4.458479 22 6 0 0.581444 -0.115226 5.828240 23 6 0 1.646056 -0.866331 6.328084 24 6 0 2.593179 -1.387102 5.442944 25 6 0 2.479703 -1.153063 4.074873 26 1 0 3.198110 -1.591866 3.389008 27 1 0 3.416129 -1.989638 5.818350 28 1 0 1.732473 -1.052380 7.395057 29 1 0 -0.162573 0.294791 6.506264 30 1 0 -0.365048 0.715751 4.092366 31 6 0 -1.118220 -0.761056 2.007260 32 8 0 -1.049028 -1.941521 2.264502 33 8 0 -2.242501 -0.024964 2.160569 34 6 0 -3.388110 -0.753590 2.637261 35 1 0 -4.186769 -0.016823 2.727038 36 1 0 -3.662395 -1.535095 1.924109 37 1 0 -3.172652 -1.212265 3.605284 38 1 0 -0.294748 1.137774 1.506769 39 6 0 0.085785 -1.700648 -0.447077 40 8 0 1.055662 -2.419357 -0.455918 41 8 0 -1.169344 -2.117235 -0.737760 42 6 0 -1.309192 -3.538046 -0.919627 43 1 0 -2.361853 -3.700614 -1.153978 44 1 0 -0.673636 -3.883292 -1.738553 45 1 0 -1.033296 -4.057908 0.000742 46 1 0 -0.850513 0.207242 -0.532774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566610 0.000000 3 C 2.572776 1.521005 0.000000 4 C 2.842881 2.447105 1.352779 0.000000 5 H 3.919279 3.447788 2.111157 1.086133 0.000000 6 C 2.454105 2.827510 2.462802 1.450352 2.175963 7 C 1.522195 2.564064 2.937652 2.467277 3.409102 8 C 2.588288 3.899832 4.420076 3.850335 4.675469 9 C 3.890771 5.071455 5.301280 4.425851 5.006339 10 C 5.030478 6.312974 6.660976 5.815301 6.379323 11 C 5.232733 6.634048 7.258872 6.619744 7.329664 12 C 4.359888 5.803597 6.658701 6.261973 7.120343 13 C 2.966865 4.414148 5.291850 4.992186 5.916099 14 H 2.597924 4.006095 5.120948 5.103354 6.118988 15 H 4.960237 6.391395 7.398468 7.139441 8.050487 16 H 6.289988 7.700432 8.345030 7.692561 8.376931 17 H 5.991094 7.206400 7.405472 6.431759 6.853323 18 H 4.249145 5.210755 5.127922 4.046399 4.415525 19 H 3.462350 3.891777 3.391062 2.161370 2.433737 20 C 3.926005 2.612824 1.479411 2.473880 2.682840 21 C 4.613812 3.082105 2.516972 3.655364 3.921316 22 C 5.978342 4.458947 3.796664 4.827245 4.874633 23 C 6.677732 5.270009 4.300169 5.119456 4.914683 24 C 6.227428 5.011958 3.788545 4.361587 4.003558 25 C 4.934304 3.840758 2.506107 3.014538 2.764446 26 H 4.904106 4.113238 2.706707 2.797830 2.384498 27 H 7.051191 5.946557 4.653418 5.041592 4.526684 28 H 7.750561 6.331133 5.386607 6.180052 5.910492 29 H 6.657164 5.102103 4.664228 5.745499 5.850304 30 H 4.340737 2.779148 2.739876 3.933784 4.407749 31 C 2.513282 1.526958 2.554764 3.749133 4.646476 32 O 3.170354 2.437968 3.030009 4.201167 4.985750 33 O 3.264998 2.371526 3.588349 4.759988 5.672871 34 C 4.470562 3.703764 4.808288 6.046609 6.919172 35 H 5.136794 4.394471 5.566533 6.772710 7.655370 36 H 4.473417 4.041666 5.214761 6.378981 7.299032 37 H 5.054976 4.073345 4.889229 6.208532 6.965339 38 H 2.142340 1.099172 2.135445 2.896524 3.836872 39 C 1.539265 2.578145 3.272962 3.552889 4.503261 40 O 2.451338 3.295452 3.476606 3.504815 4.255162 41 O 2.372107 3.293148 4.305105 4.801114 5.783199 42 C 3.705696 4.503653 5.301233 5.790962 6.667243 43 H 4.393533 5.148705 6.117246 6.703573 7.624471 44 H 4.094520 5.111295 5.767534 6.027048 6.843369 45 H 4.022332 4.497469 5.083420 5.684029 6.466410 46 H 1.090867 2.127424 3.447971 3.817802 4.902275 6 7 8 9 10 6 C 0.000000 7 C 1.354334 0.000000 8 C 2.504869 1.483249 0.000000 9 C 2.977961 2.526372 1.412057 0.000000 10 C 4.366884 3.806978 2.445838 1.389690 0.000000 11 C 5.200041 4.322956 2.839724 2.420490 1.397993 12 C 4.950592 3.810826 2.447434 2.777910 2.403915 13 C 3.776523 2.525435 1.408870 2.403338 2.777864 14 H 4.108375 2.757466 2.170544 3.399475 3.861173 15 H 5.894764 4.672264 3.422766 3.864607 3.394137 16 H 6.264677 5.409329 3.926103 3.405702 2.162166 17 H 5.005385 4.669260 3.422499 2.143719 1.086839 18 H 2.669843 2.749368 2.168526 1.084288 2.130215 19 H 1.084948 2.122936 2.749943 2.668255 4.001975 20 C 3.825528 4.416502 5.899106 6.743432 8.114656 21 C 4.887758 5.309163 6.756324 7.702033 9.039075 22 C 6.152061 6.666327 8.125571 9.030455 10.382409 23 C 6.546447 7.235467 8.717486 9.509824 10.891641 24 C 5.806445 6.617481 8.082374 8.764712 10.151651 25 C 4.445912 5.249247 6.705868 7.389886 8.774329 26 H 4.125200 5.021041 6.404127 6.959727 8.326027 27 H 6.459121 7.349694 8.782097 9.369537 10.747692 28 H 7.613951 8.321473 9.803294 10.583020 11.966701 29 H 7.003121 7.426548 8.851251 9.806058 11.130710 30 H 4.941748 5.146984 6.512139 7.546490 8.824498 31 C 4.274566 3.878231 5.083794 6.364469 7.529384 32 O 4.850028 4.527406 5.730793 6.981644 8.148739 33 O 5.157420 4.618710 5.654147 6.983816 8.048613 34 C 6.502676 5.916761 6.884018 8.253894 9.261941 35 H 7.153723 6.518121 7.385814 8.751825 9.691891 36 H 6.709197 5.983819 6.828067 8.226925 9.159588 37 H 6.881455 6.473801 7.577402 8.911452 10.000263 38 H 3.130321 2.858178 4.042656 5.171690 6.357649 39 C 3.296186 2.499110 3.273550 4.474681 5.505995 40 O 3.342543 2.911121 3.674516 4.604999 5.660501 41 O 4.547078 3.565704 4.061158 5.351504 6.188348 42 C 5.635612 4.774606 5.194878 6.360097 7.108624 43 H 6.521077 5.552185 5.859920 7.073354 7.712573 44 H 5.710256 4.867053 5.080398 6.081094 6.718581 45 H 5.791390 5.143136 5.803160 6.946188 7.821961 46 H 3.312294 2.169063 2.748284 4.148029 5.091907 11 12 13 14 15 11 C 0.000000 12 C 1.392695 0.000000 13 C 2.420746 1.395458 0.000000 14 H 3.386330 2.130386 1.083962 0.000000 15 H 2.154797 1.086791 2.147737 2.434819 0.000000 16 H 1.086381 2.158506 3.407572 4.280653 2.491922 17 H 2.158347 3.392539 3.864620 4.947941 4.298649 18 H 3.390314 3.861649 3.396165 4.314785 4.948354 19 H 5.066222 5.112511 4.147289 4.707700 6.142268 20 C 8.737883 8.123272 6.747338 6.504739 8.833049 21 C 9.556339 8.834369 7.453644 7.079602 9.453243 22 C 10.935894 10.225375 8.842525 8.456406 10.840569 23 C 11.555248 10.935299 9.553431 9.247645 11.615630 24 C 10.901405 10.380798 9.023407 8.823548 11.127570 25 C 9.518415 9.015623 7.669210 7.516372 9.783001 26 H 9.142094 8.741327 7.446756 7.400732 9.558129 27 H 11.561602 11.109920 9.777711 9.630709 11.887703 28 H 12.640689 12.019268 10.636085 10.314997 12.691585 29 H 11.617635 10.849349 9.478264 9.025558 11.405447 30 H 9.225522 8.423674 7.066047 6.614551 8.969089 31 C 7.669717 6.662306 5.304334 4.636148 7.064914 32 O 8.295028 7.288803 5.950630 5.273447 7.669264 33 O 8.037594 6.932436 5.654797 4.865333 7.196538 34 C 9.131474 7.933580 6.723680 5.818168 8.055128 35 H 9.482182 8.257783 7.125074 6.196698 8.299544 36 H 8.924753 7.669739 6.522951 5.550247 7.702335 37 H 9.970066 8.818118 7.555241 6.699241 9.002998 38 H 6.650416 5.833984 4.504191 4.119367 6.399988 39 C 5.623152 4.725488 3.466475 3.032970 5.223568 40 O 5.957834 5.271105 4.115406 3.921490 5.865505 41 O 6.007333 4.893468 3.778183 3.024914 5.113369 42 C 6.886015 5.824150 4.882620 4.197320 5.947391 43 H 7.312873 6.143666 5.319546 4.501637 6.077281 44 H 6.503853 5.570130 4.783634 4.282450 5.720054 45 H 7.741292 6.736181 5.695229 5.047684 6.944635 46 H 5.028753 3.961065 2.632644 1.962946 4.380266 16 17 18 19 20 16 H 0.000000 17 H 2.493579 0.000000 18 H 4.283814 2.438160 0.000000 19 H 6.070476 4.433434 2.001888 0.000000 20 C 9.824002 8.822388 6.487013 4.624202 0.000000 21 C 10.633004 9.797021 7.532430 5.719195 1.406265 22 C 12.014575 11.108191 8.796216 6.913058 2.436399 23 C 12.641033 11.545777 9.156330 7.203958 2.821637 24 C 11.982424 10.746275 8.331325 6.381566 2.436324 25 C 10.598225 9.385741 6.984800 5.064523 1.406921 26 H 10.204315 8.873200 6.482399 4.624280 2.154850 27 H 12.632027 11.279697 8.861208 6.931237 3.416153 28 H 13.726347 12.606233 10.206339 8.240050 3.908151 29 H 12.684392 11.884456 9.624847 7.782472 3.415791 30 H 10.281504 9.637606 7.498684 5.827021 2.165072 31 C 8.701410 8.483263 6.602644 5.354402 2.996952 32 O 9.319053 9.088487 7.184688 5.915144 3.190847 33 O 9.019944 9.041425 7.330009 6.209924 3.935920 34 C 10.071307 10.285377 8.653644 7.572328 4.908613 35 H 10.378605 10.722792 9.201398 8.194530 5.679533 36 H 9.826955 10.208271 8.707368 7.786162 5.459969 37 H 10.942681 10.995411 9.210803 7.950074 4.666154 38 H 7.691492 7.240814 5.337256 4.086698 3.076634 39 C 6.625269 6.448473 4.846701 4.219505 4.419956 40 O 6.941783 6.482855 4.790552 4.114960 4.512798 41 O 6.918572 7.198628 5.904117 5.477975 5.304724 42 C 7.715074 8.067261 6.880814 6.509700 6.116781 43 H 8.067999 8.706875 7.693929 7.416206 6.890007 44 H 7.273149 7.612414 6.600079 6.455163 6.681892 45 H 8.617442 8.746633 7.331710 6.697096 5.669160 46 H 6.028596 6.125514 4.716572 4.238169 4.714926 21 22 23 24 25 21 C 0.000000 22 C 1.394291 0.000000 23 C 2.420177 1.395493 0.000000 24 C 2.785682 2.411058 1.397039 0.000000 25 C 2.412115 2.784742 2.419533 1.392577 0.000000 26 H 3.395964 3.870047 3.401976 2.150936 1.085849 27 H 3.872406 3.398376 2.157500 1.086842 2.148596 28 H 3.405539 2.158250 1.086515 2.159537 3.404719 29 H 2.149343 1.086918 2.156639 3.399056 3.871636 30 H 1.087078 2.144675 3.397935 3.872617 3.403730 31 C 3.048129 4.231530 5.130480 5.096111 4.168182 32 O 3.369117 4.323658 4.993216 4.865752 4.043643 33 O 3.554802 4.629754 5.761680 6.001101 5.218848 34 C 4.350929 5.132953 6.243213 6.636942 6.054546 35 H 4.966282 5.688848 6.907318 7.431117 6.895617 36 H 5.118547 5.938723 6.929783 7.178879 6.518980 37 H 3.967041 4.498696 5.545561 6.054119 5.672136 38 H 3.214172 4.583976 5.570300 5.496235 4.420483 39 C 5.245667 6.491444 7.002381 6.409188 5.145748 40 O 5.562191 6.710033 6.984492 6.182724 4.915227 41 O 5.888296 7.084183 7.708267 7.272604 6.116093 42 C 6.741137 7.798969 8.270482 7.767713 6.707377 43 H 7.353850 8.382683 8.948617 8.568784 7.567798 44 H 7.464141 8.545754 8.919286 8.275080 7.154972 45 H 6.289564 7.218854 7.576301 7.064141 6.113741 46 H 5.162716 6.528169 7.379485 7.078853 5.845612 26 27 28 29 30 26 H 0.000000 27 H 2.471327 0.000000 28 H 4.299717 2.489811 0.000000 29 H 4.956909 4.301041 2.489182 0.000000 30 H 4.303011 4.959380 4.293443 2.458680 0.000000 31 C 4.607622 6.049309 6.102432 4.719016 2.663812 32 O 4.407374 5.706993 5.903382 4.876417 3.296970 33 O 5.793487 7.018504 6.652509 4.828396 2.793802 34 C 6.681775 7.612148 6.996161 5.145131 3.662676 35 H 7.579934 8.441105 7.609218 5.529358 4.123874 36 H 7.015388 8.091799 7.698629 6.049246 4.543142 37 H 6.385724 6.993854 6.200661 4.443813 3.440514 38 H 4.815996 6.491613 6.601389 5.071789 2.620755 39 C 4.941047 7.101428 8.039335 7.238260 5.162245 40 O 4.478646 6.717357 7.997781 7.571174 5.703876 41 O 6.031656 8.001588 8.700412 7.701125 5.657103 42 C 6.532053 8.374160 9.195882 8.435000 6.641255 43 H 7.483229 9.215523 9.841883 8.915122 7.142523 44 H 6.821505 8.798800 9.860338 9.257137 7.432768 45 H 5.955376 7.610497 8.447400 7.875656 6.322639 46 H 5.916799 7.960358 8.432614 7.073117 4.678267 31 32 33 34 35 31 C 0.000000 32 O 1.210148 0.000000 33 O 1.352532 2.260171 0.000000 34 C 2.355707 2.649799 1.438940 0.000000 35 H 3.238511 3.709962 2.025124 1.090294 0.000000 36 H 2.660615 2.666597 2.086266 1.092964 1.795776 37 H 2.641583 2.615204 2.088556 1.092645 1.796895 38 H 2.129356 3.259625 2.360754 3.797915 4.239101 39 C 2.890715 2.949318 3.876681 4.741097 5.582561 40 O 3.680078 3.472568 4.843243 5.664772 6.586840 41 O 3.062183 3.009805 3.732235 4.263006 5.051871 42 C 4.039160 3.571450 4.764496 4.972580 5.829033 43 H 4.492332 4.062502 4.950846 4.910362 5.653576 44 H 4.896645 4.464957 5.705366 6.025874 6.872641 45 H 3.860383 3.099024 4.731984 4.838895 5.805811 46 H 2.731491 3.532895 3.040666 4.172735 4.669816 36 37 38 39 40 36 H 0.000000 37 H 1.780567 0.000000 38 H 4.319658 4.267175 0.000000 39 C 4.438331 5.222792 3.466837 0.000000 40 O 5.357845 5.985739 4.281230 1.207180 0.000000 41 O 3.693201 4.867673 4.049433 1.354026 2.263043 42 C 4.199548 5.418169 5.364680 2.354845 2.656883 43 H 3.981896 5.431376 5.895973 3.238904 3.715954 44 H 5.278428 6.475806 5.990558 2.647370 2.603600 45 H 4.120204 5.066285 5.459733 2.647557 2.693907 46 H 4.120520 4.952863 2.309654 2.126980 3.246295 41 42 43 44 45 41 O 0.000000 42 C 1.439215 0.000000 43 H 2.025440 1.090616 0.000000 44 H 2.089563 1.092596 1.795877 0.000000 45 H 2.080891 1.092454 1.796135 1.784656 0.000000 46 H 2.355178 3.793050 4.235727 4.268215 4.302273 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.856608 0.352734 -0.244001 2 6 0 0.612365 0.139366 -0.744858 3 6 0 1.274976 -1.083329 -0.128887 4 6 0 0.467967 -2.130297 0.158526 5 1 0 0.906449 -3.074186 0.469160 6 6 0 -0.970742 -2.088464 -0.020041 7 6 0 -1.657152 -0.941945 -0.240399 8 6 0 -3.134120 -0.871739 -0.357296 9 6 0 -3.943678 -2.014441 -0.176316 10 6 0 -5.326660 -1.954075 -0.298611 11 6 0 -5.960885 -0.744359 -0.596487 12 6 0 -5.185329 0.400480 -0.762188 13 6 0 -3.796181 0.338091 -0.645226 14 1 0 -3.234643 1.256814 -0.770115 15 1 0 -5.658077 1.353471 -0.984522 16 1 0 -7.042250 -0.697578 -0.689669 17 1 0 -5.915179 -2.855941 -0.151973 18 1 0 -3.490277 -2.966327 0.076705 19 1 0 -1.489940 -3.038831 0.045905 20 6 0 2.747720 -1.189912 -0.037659 21 6 0 3.585492 -0.626231 -1.016425 22 6 0 4.969096 -0.786666 -0.953585 23 6 0 5.548664 -1.504939 0.093117 24 6 0 4.730267 -2.058066 1.081040 25 6 0 3.348128 -1.899911 1.018200 26 1 0 2.720773 -2.300199 1.808936 27 1 0 5.171309 -2.603239 1.911399 28 1 0 6.627309 -1.624972 0.144419 29 1 0 5.594809 -0.350635 -1.728021 30 1 0 3.154782 -0.072767 -1.847029 31 6 0 1.392229 1.435746 -0.537948 32 8 0 1.848722 1.821504 0.514317 33 8 0 1.460271 2.142851 -1.688912 34 6 0 2.103228 3.425495 -1.579454 35 1 0 2.095378 3.843525 -2.586395 36 1 0 1.549367 4.068219 -0.890460 37 1 0 3.126900 3.309181 -1.215530 38 1 0 0.534537 -0.024302 -1.828986 39 6 0 -0.907202 0.990045 1.156218 40 8 0 -0.829863 0.400360 2.206729 41 8 0 -1.069223 2.330061 1.049005 42 6 0 -0.994201 3.050769 2.292504 43 1 0 -1.153439 4.098144 2.033483 44 1 0 -1.765427 2.702499 2.983653 45 1 0 -0.009183 2.909482 2.743317 46 1 0 -1.286682 1.079314 -0.934731 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3562004 0.1313187 0.1123858 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.1046582667 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.34D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001694 -0.001296 0.001738 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27085188 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603792 -0.000299603 0.000552582 2 6 -0.000429390 -0.000438862 0.000244263 3 6 0.000752873 0.000651612 0.002464166 4 6 -0.000336693 0.000462208 -0.001177362 5 1 0.000229617 -0.000454843 -0.000034134 6 6 0.000263760 -0.000776149 0.001463001 7 6 0.000047846 0.000492600 -0.002308058 8 6 0.000322422 -0.000341121 0.001917837 9 6 -0.000036801 0.000362354 -0.000148867 10 6 -0.000070244 -0.000082238 0.000053251 11 6 0.000072806 0.000017842 0.000024648 12 6 0.000052756 -0.000073460 0.000224123 13 6 -0.000283296 -0.000300814 -0.000503797 14 1 -0.000034055 -0.000049484 0.000114364 15 1 -0.000058647 -0.000006313 -0.000006458 16 1 0.000002087 0.000003354 -0.000050914 17 1 0.000060738 0.000020291 0.000009480 18 1 0.000126591 0.000196262 0.000161206 19 1 0.000076728 0.000224642 -0.000222431 20 6 0.000425240 -0.000209437 -0.001874378 21 6 -0.000294851 0.000251586 0.000880607 22 6 -0.000259118 0.000153442 -0.000389398 23 6 0.000324080 -0.000199036 -0.000190717 24 6 -0.000260915 0.000058096 0.000277530 25 6 -0.000117610 0.000100453 -0.000132497 26 1 0.000209125 0.000123961 -0.000039730 27 1 0.000038247 -0.000031416 -0.000003582 28 1 -0.000009851 -0.000001400 0.000064228 29 1 0.000000471 0.000020535 0.000072993 30 1 0.000235913 0.000033139 0.000183742 31 6 0.000071853 -0.000284909 -0.002150338 32 8 -0.000005857 0.000027805 0.000352688 33 8 -0.000372692 0.000165693 0.000640645 34 6 0.000212400 0.000228037 -0.000111697 35 1 0.000020711 0.000012037 -0.000009398 36 1 -0.000033145 -0.000128793 0.000033879 37 1 -0.000060076 -0.000061993 0.000101647 38 1 -0.000008855 0.000078377 -0.000162454 39 6 -0.000473784 0.000278471 -0.000586703 40 8 0.000023897 -0.000180310 0.000228156 41 8 -0.000013711 -0.000682724 0.000316707 42 6 -0.000085474 0.000671375 -0.000081737 43 1 0.000014415 -0.000017050 -0.000017494 44 1 0.000129381 -0.000112506 -0.000032790 45 1 0.000012638 -0.000132313 0.000052663 46 1 0.000122259 0.000230605 -0.000199471 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464166 RMS 0.000513183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001810092 RMS 0.000275772 Search for a local minimum. Step number 9 out of a maximum of 249 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 7 8 9 DE= -4.06D-04 DEPred=-3.93D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 2.4000D+00 7.6233D-01 Trust test= 1.03D+00 RLast= 2.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00254 0.00402 0.00452 0.01122 0.01498 Eigenvalues --- 0.01523 0.01655 0.01779 0.01832 0.02108 Eigenvalues --- 0.02161 0.02368 0.02611 0.02665 0.02675 Eigenvalues --- 0.02715 0.02732 0.02769 0.02771 0.02779 Eigenvalues --- 0.02784 0.02799 0.02818 0.02828 0.02829 Eigenvalues --- 0.02869 0.02870 0.02875 0.02878 0.02889 Eigenvalues --- 0.02891 0.02905 0.02906 0.03585 0.03987 Eigenvalues --- 0.04505 0.04776 0.05336 0.05925 0.06089 Eigenvalues --- 0.06566 0.10305 0.10350 0.10758 0.10783 Eigenvalues --- 0.13649 0.15617 0.15672 0.15920 0.15960 Eigenvalues --- 0.15979 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16005 0.16083 0.16126 0.17568 Eigenvalues --- 0.19514 0.21333 0.21989 0.22000 0.22001 Eigenvalues --- 0.22018 0.22545 0.23134 0.23415 0.24697 Eigenvalues --- 0.24797 0.24912 0.24959 0.24980 0.24999 Eigenvalues --- 0.25003 0.25110 0.26067 0.26391 0.28355 Eigenvalues --- 0.29027 0.29104 0.29745 0.31537 0.31745 Eigenvalues --- 0.31908 0.31927 0.31951 0.32020 0.32039 Eigenvalues --- 0.32085 0.32906 0.33120 0.33130 0.33165 Eigenvalues --- 0.33191 0.33228 0.33465 0.33574 0.33668 Eigenvalues --- 0.33707 0.33769 0.33877 0.40009 0.41176 Eigenvalues --- 0.43641 0.45263 0.49795 0.49944 0.50016 Eigenvalues --- 0.50247 0.52023 0.52145 0.52261 0.52293 Eigenvalues --- 0.53337 0.54821 0.55101 0.55439 0.56327 Eigenvalues --- 0.56453 0.56554 0.57340 0.57431 0.59139 Eigenvalues --- 0.99040 0.99106 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-2.54759703D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34407 -0.34407 Iteration 1 RMS(Cart)= 0.04043805 RMS(Int)= 0.00047216 Iteration 2 RMS(Cart)= 0.00090854 RMS(Int)= 0.00001728 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00001728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96046 0.00004 -0.00027 -0.00099 -0.00129 2.95918 R2 2.87653 0.00045 0.00074 0.00254 0.00326 2.87980 R3 2.90879 0.00020 0.00023 0.00007 0.00030 2.90909 R4 2.06144 0.00005 -0.00037 0.00021 -0.00016 2.06128 R5 2.87428 0.00136 -0.00043 0.00644 0.00601 2.88029 R6 2.88553 -0.00030 -0.00063 -0.00204 -0.00266 2.88287 R7 2.07713 0.00006 0.00064 -0.00010 0.00054 2.07767 R8 2.55638 0.00007 0.00011 0.00057 0.00070 2.55708 R9 2.79568 -0.00117 -0.00092 -0.00495 -0.00587 2.78982 R10 2.05249 0.00018 0.00016 0.00047 0.00062 2.05312 R11 2.74077 -0.00103 -0.00043 -0.00368 -0.00409 2.73668 R12 2.55932 0.00030 0.00002 0.00120 0.00123 2.56055 R13 2.05025 0.00024 0.00058 0.00057 0.00114 2.05140 R14 2.80294 -0.00181 -0.00059 -0.00634 -0.00693 2.79600 R15 2.66840 0.00014 -0.00041 0.00020 -0.00021 2.66819 R16 2.66238 0.00031 0.00021 0.00043 0.00064 2.66302 R17 2.62613 -0.00009 -0.00030 -0.00013 -0.00043 2.62570 R18 2.04901 0.00020 0.00050 0.00046 0.00095 2.04996 R19 2.64182 0.00003 -0.00045 0.00002 -0.00043 2.64140 R20 2.05383 0.00005 0.00042 -0.00015 0.00028 2.05411 R21 2.63181 0.00013 -0.00042 0.00035 -0.00008 2.63174 R22 2.05296 0.00005 0.00041 -0.00014 0.00027 2.05323 R23 2.63703 -0.00019 -0.00027 -0.00044 -0.00071 2.63633 R24 2.05374 0.00005 0.00047 -0.00018 0.00029 2.05403 R25 2.04839 0.00009 -0.00053 0.00047 -0.00006 2.04833 R26 2.65746 0.00076 -0.00032 0.00141 0.00108 2.65854 R27 2.65869 -0.00006 -0.00051 -0.00053 -0.00104 2.65765 R28 2.63483 -0.00031 -0.00044 -0.00079 -0.00123 2.63360 R29 2.05428 -0.00022 0.00023 -0.00053 -0.00031 2.05397 R30 2.63710 0.00016 -0.00016 0.00049 0.00033 2.63743 R31 2.05398 0.00005 0.00045 -0.00019 0.00027 2.05424 R32 2.64002 -0.00026 -0.00054 -0.00071 -0.00125 2.63877 R33 2.05321 0.00006 0.00042 -0.00008 0.00034 2.05356 R34 2.63159 0.00013 -0.00003 0.00047 0.00044 2.63203 R35 2.05383 0.00004 0.00046 -0.00020 0.00026 2.05410 R36 2.05196 0.00011 0.00015 0.00023 0.00038 2.05234 R37 2.28685 0.00005 0.00014 -0.00000 0.00014 2.28699 R38 2.55592 0.00038 0.00002 0.00068 0.00071 2.55662 R39 2.71920 -0.00013 0.00001 -0.00089 -0.00088 2.71832 R40 2.06036 -0.00001 0.00060 -0.00030 0.00029 2.06065 R41 2.06540 0.00008 0.00055 -0.00005 0.00051 2.06591 R42 2.06480 0.00010 0.00059 -0.00004 0.00055 2.06535 R43 2.28124 0.00012 0.00024 0.00007 0.00032 2.28155 R44 2.55874 -0.00002 -0.00011 -0.00009 -0.00020 2.55854 R45 2.71972 -0.00040 -0.00040 -0.00171 -0.00211 2.71762 R46 2.06097 -0.00001 0.00056 -0.00027 0.00028 2.06125 R47 2.06471 0.00014 0.00061 0.00007 0.00067 2.06538 R48 2.06444 0.00011 0.00060 0.00006 0.00065 2.06509 A1 1.95849 -0.00032 -0.00271 0.00034 -0.00242 1.95607 A2 1.95847 0.00001 0.00150 -0.00203 -0.00052 1.95796 A3 1.83170 0.00019 -0.00068 0.00132 0.00066 1.83236 A4 1.90998 0.00036 0.00132 0.00374 0.00510 1.91507 A5 1.93977 -0.00015 0.00037 -0.00365 -0.00328 1.93650 A6 1.86217 -0.00009 0.00026 -0.00002 0.00023 1.86239 A7 1.96980 0.00016 -0.00205 0.00275 0.00062 1.97043 A8 1.89647 -0.00081 0.00210 -0.00700 -0.00487 1.89160 A9 1.84338 0.00009 -0.00090 -0.00187 -0.00277 1.84061 A10 1.98790 0.00067 0.00114 0.00538 0.00655 1.99445 A11 1.88660 -0.00027 -0.00160 -0.00090 -0.00250 1.88410 A12 1.87154 0.00013 0.00128 0.00117 0.00243 1.87397 A13 2.03567 -0.00046 -0.00221 -0.00189 -0.00417 2.03149 A14 2.11363 0.00117 0.00145 0.00611 0.00755 2.12118 A15 2.12352 -0.00067 0.00101 -0.00237 -0.00138 2.12214 A16 2.08577 -0.00015 0.00025 -0.00127 -0.00104 2.08472 A17 2.14514 0.00031 -0.00050 0.00166 0.00113 2.14627 A18 2.04963 -0.00014 0.00051 0.00012 0.00061 2.05025 A19 2.14982 0.00029 0.00038 0.00150 0.00186 2.15168 A20 2.02857 0.00005 0.00045 0.00099 0.00145 2.03002 A21 2.10470 -0.00034 -0.00086 -0.00249 -0.00335 2.10135 A22 2.04189 0.00001 -0.00190 -0.00018 -0.00213 2.03976 A23 2.07515 0.00020 0.00484 0.00029 0.00515 2.08030 A24 2.16225 -0.00021 -0.00312 0.00032 -0.00277 2.15948 A25 2.12056 -0.00002 -0.00311 0.00130 -0.00181 2.11875 A26 2.12314 -0.00003 0.00390 -0.00163 0.00227 2.12541 A27 2.03946 0.00006 -0.00079 0.00033 -0.00046 2.03900 A28 2.12248 -0.00006 0.00061 -0.00034 0.00027 2.12275 A29 2.09509 0.00001 -0.00048 0.00050 0.00002 2.09511 A30 2.06554 0.00005 -0.00012 -0.00013 -0.00026 2.06528 A31 2.10345 0.00002 -0.00006 0.00017 0.00011 2.10356 A32 2.08399 -0.00005 0.00016 -0.00060 -0.00044 2.08355 A33 2.09571 0.00003 -0.00010 0.00044 0.00034 2.09605 A34 2.07606 0.00006 -0.00014 0.00004 -0.00010 2.07596 A35 2.10263 -0.00003 0.00007 -0.00003 0.00004 2.10267 A36 2.10447 -0.00003 0.00007 -0.00001 0.00006 2.10454 A37 2.10323 0.00002 0.00007 0.00003 0.00010 2.10333 A38 2.09778 0.00001 -0.00026 0.00035 0.00008 2.09786 A39 2.08217 -0.00003 0.00019 -0.00038 -0.00018 2.08199 A40 2.12154 -0.00009 0.00031 -0.00019 0.00012 2.12166 A41 2.10357 -0.00005 0.00109 -0.00097 0.00013 2.10370 A42 2.05799 0.00013 -0.00141 0.00114 -0.00027 2.05772 A43 2.11912 0.00067 -0.00046 0.00238 0.00192 2.12104 A44 2.10304 -0.00044 0.00026 -0.00181 -0.00155 2.10149 A45 2.06052 -0.00023 0.00020 -0.00070 -0.00050 2.06002 A46 2.11027 0.00007 0.00001 0.00063 0.00064 2.11091 A47 2.09420 0.00006 -0.00032 -0.00009 -0.00041 2.09379 A48 2.07852 -0.00013 0.00032 -0.00056 -0.00024 2.07828 A49 2.10036 -0.00002 -0.00023 -0.00035 -0.00058 2.09978 A50 2.08632 0.00006 0.00045 0.00045 0.00090 2.08722 A51 2.09649 -0.00004 -0.00022 -0.00010 -0.00032 2.09617 A52 2.08392 0.00005 0.00029 0.00007 0.00035 2.08428 A53 2.09970 -0.00005 -0.00018 -0.00017 -0.00036 2.09934 A54 2.09952 -0.00001 -0.00010 0.00013 0.00002 2.09955 A55 2.09965 0.00008 -0.00014 0.00025 0.00011 2.09976 A56 2.09573 -0.00002 -0.00017 0.00021 0.00005 2.09577 A57 2.08772 -0.00006 0.00031 -0.00044 -0.00014 2.08758 A58 2.11149 0.00006 -0.00013 0.00019 0.00005 2.11154 A59 2.07829 -0.00001 -0.00003 -0.00001 -0.00004 2.07825 A60 2.09289 -0.00005 0.00018 -0.00012 0.00006 2.09295 A61 2.19090 0.00006 -0.00001 0.00059 0.00049 2.19139 A62 1.93290 0.00017 0.00047 0.00125 0.00163 1.93453 A63 2.15834 -0.00021 -0.00063 -0.00066 -0.00138 2.15696 A64 2.00839 0.00008 0.00006 0.00042 0.00048 2.00887 A65 1.84242 -0.00007 0.00068 -0.00052 0.00015 1.84257 A66 1.92379 0.00012 -0.00039 0.00161 0.00122 1.92501 A67 1.92737 0.00010 -0.00043 0.00097 0.00055 1.92792 A68 1.93166 0.00000 0.00011 -0.00031 -0.00020 1.93146 A69 1.93389 -0.00004 -0.00006 -0.00074 -0.00080 1.93308 A70 1.90435 -0.00010 0.00009 -0.00095 -0.00086 1.90349 A71 2.19846 -0.00010 0.00031 -0.00066 -0.00040 2.19806 A72 1.91948 0.00036 -0.00040 0.00171 0.00127 1.92074 A73 2.16518 -0.00026 0.00031 -0.00109 -0.00082 2.16436 A74 2.00527 0.00003 0.00060 0.00042 0.00101 2.00628 A75 1.84221 0.00002 0.00074 0.00014 0.00088 1.84309 A76 1.92851 0.00006 -0.00059 0.00093 0.00034 1.92885 A77 1.91642 0.00011 -0.00041 0.00143 0.00102 1.91744 A78 1.93188 -0.00001 0.00021 -0.00032 -0.00011 1.93177 A79 1.93249 -0.00004 -0.00032 -0.00079 -0.00110 1.93138 A80 1.91154 -0.00012 0.00036 -0.00130 -0.00094 1.91060 D1 -0.78666 0.00008 -0.01304 0.00638 -0.00666 -0.79332 D2 -3.00901 -0.00029 -0.01468 0.00276 -0.01191 -3.02091 D3 1.27098 -0.00011 -0.01668 0.00560 -0.01108 1.25990 D4 1.37243 0.00031 -0.01220 0.01004 -0.00216 1.37027 D5 -0.84992 -0.00006 -0.01384 0.00643 -0.00741 -0.85733 D6 -2.85311 0.00012 -0.01584 0.00926 -0.00659 -2.85970 D7 -2.89526 0.00032 -0.01155 0.00978 -0.00176 -2.89702 D8 1.16558 -0.00005 -0.01318 0.00617 -0.00701 1.15857 D9 -0.83762 0.00013 -0.01518 0.00900 -0.00619 -0.84380 D10 0.53397 -0.00002 0.00600 -0.00397 0.00200 0.53597 D11 -2.69857 0.00003 0.00361 0.00115 0.00473 -2.69384 D12 -1.65199 -0.00007 0.00500 -0.00439 0.00060 -1.65139 D13 1.39866 -0.00002 0.00261 0.00073 0.00333 1.40199 D14 2.57899 -0.00009 0.00364 -0.00450 -0.00087 2.57812 D15 -0.65355 -0.00004 0.00125 0.00063 0.00186 -0.65168 D16 -1.47672 0.00020 0.02891 -0.00693 0.02200 -1.45472 D17 1.67733 0.00004 0.01950 -0.00314 0.01639 1.69372 D18 0.70925 0.00005 0.02746 -0.00514 0.02230 0.73155 D19 -2.41989 -0.00011 0.01806 -0.00135 0.01669 -2.40320 D20 2.80953 0.00002 0.02879 -0.00745 0.02134 2.83087 D21 -0.31961 -0.00014 0.01939 -0.00365 0.01573 -0.30388 D22 0.56408 -0.00003 0.01102 -0.00798 0.00303 0.56711 D23 -2.72926 0.00016 0.01293 0.00526 0.01820 -2.71106 D24 2.73726 -0.00045 0.01313 -0.01087 0.00225 2.73951 D25 -0.55609 -0.00026 0.01503 0.00237 0.01742 -0.53867 D26 -1.46803 -0.00005 0.01435 -0.00669 0.00765 -1.46038 D27 1.52181 0.00014 0.01625 0.00655 0.02282 1.54463 D28 1.37021 0.00026 -0.00601 -0.03117 -0.03720 1.33301 D29 -1.72341 -0.00027 -0.00136 -0.05788 -0.05928 -1.78269 D30 -0.84177 0.00019 -0.00583 -0.03322 -0.03902 -0.88079 D31 2.34780 -0.00034 -0.00118 -0.05994 -0.06109 2.28670 D32 -2.92821 0.00003 -0.00540 -0.03617 -0.04157 -2.96978 D33 0.26135 -0.00050 -0.00075 -0.06288 -0.06364 0.19771 D34 2.99402 0.00035 0.00138 0.01535 0.01671 3.01073 D35 -0.06744 0.00017 -0.00238 0.00763 0.00523 -0.06221 D36 0.00510 -0.00001 -0.00057 0.00123 0.00070 0.00580 D37 -3.05636 -0.00019 -0.00434 -0.00649 -0.01078 -3.06714 D38 -0.57347 -0.00025 -0.01040 -0.01451 -0.02494 -0.59841 D39 2.60304 -0.00015 -0.01037 -0.01035 -0.02075 2.58229 D40 2.40868 -0.00003 -0.00868 -0.00050 -0.00916 2.39951 D41 -0.69800 0.00008 -0.00866 0.00365 -0.00498 -0.70298 D42 -0.22689 -0.00010 -0.00508 -0.00458 -0.00964 -0.23653 D43 2.92945 -0.00007 -0.00222 -0.00423 -0.00645 2.92300 D44 2.99328 -0.00028 -0.00876 -0.01209 -0.02084 2.97244 D45 -0.13357 -0.00025 -0.00590 -0.01174 -0.01764 -0.15121 D46 -0.04011 0.00003 0.00256 0.00279 0.00534 -0.03477 D47 -3.08577 -0.00005 0.00466 -0.00261 0.00202 -3.08375 D48 3.08613 -0.00000 -0.00041 0.00246 0.00206 3.08819 D49 0.04047 -0.00008 0.00169 -0.00294 -0.00126 0.03920 D50 -2.98738 -0.00061 -0.00519 -0.03024 -0.03543 -3.02281 D51 0.14693 -0.00061 -0.00595 -0.03003 -0.03598 0.11094 D52 0.05656 -0.00054 -0.00765 -0.02477 -0.03242 0.02415 D53 -3.09231 -0.00054 -0.00841 -0.02456 -0.03297 -3.12528 D54 -3.13008 -0.00004 -0.00080 -0.00240 -0.00319 -3.13327 D55 0.02511 -0.00011 -0.00147 -0.00510 -0.00657 0.01854 D56 0.01846 -0.00005 -0.00009 -0.00259 -0.00267 0.01579 D57 -3.10954 -0.00011 -0.00076 -0.00529 -0.00605 -3.11558 D58 3.13522 0.00005 0.00096 0.00243 0.00340 3.13862 D59 -0.02058 0.00001 0.00028 0.00142 0.00171 -0.01887 D60 -0.01333 0.00005 0.00023 0.00263 0.00286 -0.01047 D61 3.11406 0.00001 -0.00045 0.00163 0.00117 3.11523 D62 -0.00942 0.00001 -0.00007 0.00084 0.00078 -0.00864 D63 3.14140 -0.00001 -0.00018 -0.00003 -0.00021 3.14119 D64 3.11880 0.00008 0.00059 0.00351 0.00410 3.12290 D65 -0.01356 0.00006 0.00047 0.00264 0.00311 -0.01045 D66 -0.00547 0.00002 0.00008 0.00096 0.00103 -0.00444 D67 -3.13914 0.00000 -0.00005 -0.00022 -0.00027 -3.13940 D68 3.12683 0.00004 0.00019 0.00183 0.00203 3.12886 D69 -0.00683 0.00002 0.00007 0.00065 0.00072 -0.00611 D70 0.01054 -0.00001 0.00006 -0.00091 -0.00085 0.00969 D71 -3.13113 -0.00001 0.00005 -0.00127 -0.00123 -3.13236 D72 -3.13899 0.00000 0.00018 0.00028 0.00046 -3.13854 D73 0.00252 0.00000 0.00017 -0.00009 0.00008 0.00260 D74 -0.00090 -0.00002 -0.00022 -0.00094 -0.00116 -0.00206 D75 -3.12865 0.00002 0.00043 0.00005 0.00049 -3.12816 D76 3.14077 -0.00002 -0.00020 -0.00058 -0.00079 3.13999 D77 0.01303 0.00002 0.00045 0.00042 0.00086 0.01389 D78 -3.08857 -0.00001 0.00005 -0.00118 -0.00112 -3.08969 D79 0.03208 -0.00005 0.00049 -0.00213 -0.00164 0.03044 D80 0.01893 -0.00012 0.00003 -0.00526 -0.00524 0.01369 D81 3.13958 -0.00016 0.00046 -0.00621 -0.00575 3.13383 D82 3.09040 0.00004 -0.00002 0.00181 0.00179 3.09219 D83 -0.08573 0.00008 0.00056 0.00382 0.00439 -0.08135 D84 -0.01742 0.00013 0.00002 0.00576 0.00578 -0.01164 D85 3.08963 0.00016 0.00061 0.00778 0.00838 3.09801 D86 -0.00838 0.00003 -0.00005 0.00144 0.00139 -0.00699 D87 3.12993 0.00000 -0.00014 0.00038 0.00024 3.13017 D88 -3.12922 0.00007 -0.00047 0.00237 0.00190 -3.12732 D89 0.00909 0.00004 -0.00057 0.00132 0.00075 0.00984 D90 -0.00418 0.00005 0.00002 0.00203 0.00206 -0.00213 D91 -3.13575 -0.00001 -0.00009 -0.00037 -0.00046 -3.13622 D92 3.14071 0.00007 0.00012 0.00309 0.00321 -3.13927 D93 0.00914 0.00002 0.00000 0.00069 0.00069 0.00983 D94 0.00569 -0.00003 0.00003 -0.00154 -0.00152 0.00417 D95 -3.12108 -0.00006 -0.00002 -0.00286 -0.00288 -3.12396 D96 3.13726 0.00002 0.00014 0.00086 0.00100 3.13826 D97 0.01049 -0.00001 0.00009 -0.00046 -0.00037 0.01013 D98 0.00534 -0.00005 -0.00005 -0.00242 -0.00247 0.00287 D99 -3.10142 -0.00009 -0.00063 -0.00445 -0.00509 -3.10651 D100 3.13218 -0.00002 -0.00000 -0.00111 -0.00111 3.13107 D101 0.02541 -0.00006 -0.00059 -0.00314 -0.00373 0.02169 D102 3.07534 0.00040 -0.00195 0.01962 0.01767 3.09301 D103 -0.01934 -0.00014 0.00258 -0.00654 -0.00395 -0.02329 D104 3.11715 0.00004 0.00141 0.00470 0.00611 3.12326 D105 -1.07946 0.00007 0.00173 0.00487 0.00660 -1.07286 D106 1.02602 0.00008 0.00131 0.00537 0.00668 1.03270 D107 -3.03612 -0.00006 0.00666 -0.01310 -0.00644 -3.04257 D108 0.11764 -0.00021 -0.00253 -0.00940 -0.01192 0.10571 D109 -3.13149 0.00007 0.00366 0.00597 0.00963 -3.12186 D110 -1.04226 0.00009 0.00403 0.00616 0.01019 -1.03207 D111 1.06813 0.00005 0.00383 0.00608 0.00990 1.07803 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.192648 0.001800 NO RMS Displacement 0.040291 0.001200 NO Predicted change in Energy=-1.309901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071134 -0.201934 -0.135013 2 6 0 -0.010037 0.088864 1.401536 3 6 0 1.330006 -0.078182 2.108304 4 6 0 2.432924 0.229229 1.387140 5 1 0 3.403015 0.246705 1.876039 6 6 0 2.379654 0.621991 -0.005752 7 6 0 1.279543 0.464950 -0.781041 8 6 0 1.235867 0.797074 -2.222202 9 6 0 2.375087 1.283586 -2.899756 10 6 0 2.336815 1.606187 -4.250707 11 6 0 1.158714 1.446205 -4.985716 12 6 0 0.025440 0.953290 -4.343678 13 6 0 0.062562 0.635401 -2.985801 14 1 0 -0.840136 0.242925 -2.531925 15 1 0 -0.899119 0.812698 -4.897641 16 1 0 1.130267 1.696815 -6.042558 17 1 0 3.235609 1.978220 -4.735786 18 1 0 3.312704 1.404922 -2.367846 19 1 0 3.288935 1.044722 -0.421602 20 6 0 1.409517 -0.384863 3.550215 21 6 0 0.468339 0.124218 4.463569 22 6 0 0.589694 -0.122244 5.829864 23 6 0 1.649173 -0.889929 6.315714 24 6 0 2.585488 -1.411283 5.420518 25 6 0 2.466299 -1.163412 4.055136 26 1 0 3.179299 -1.598956 3.361280 27 1 0 3.405595 -2.024263 5.785497 28 1 0 1.740610 -1.086023 7.380654 29 1 0 -0.144329 0.290847 6.517077 30 1 0 -0.356999 0.735823 4.108406 31 6 0 -1.138977 -0.750918 1.991075 32 8 0 -1.087150 -1.938093 2.220357 33 8 0 -2.241362 0.004555 2.201708 34 6 0 -3.385646 -0.711167 2.699266 35 1 0 -4.166402 0.038947 2.828983 36 1 0 -3.698323 -1.473130 1.980375 37 1 0 -3.150169 -1.193779 3.651181 38 1 0 -0.307841 1.143939 1.484789 39 6 0 0.084809 -1.710555 -0.441118 40 8 0 1.054739 -2.429209 -0.419706 41 8 0 -1.163386 -2.132251 -0.753023 42 6 0 -1.296325 -3.552714 -0.933976 43 1 0 -2.341996 -3.718412 -1.196441 44 1 0 -0.637782 -3.900207 -1.734048 45 1 0 -1.045286 -4.070439 -0.004916 46 1 0 -0.858684 0.193084 -0.546352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565929 0.000000 3 C 2.575373 1.524185 0.000000 4 C 2.842693 2.447033 1.353148 0.000000 5 H 3.917529 3.449491 2.111129 1.086464 0.000000 6 C 2.454552 2.824058 2.461958 1.448188 2.174682 7 C 1.523923 2.562830 2.940384 2.467157 3.408348 8 C 2.590556 3.896834 4.419075 3.844833 4.668513 9 C 3.893427 5.061352 5.294079 4.415030 4.993993 10 C 5.034039 6.305381 6.654907 5.804357 6.365688 11 C 5.237224 6.633652 7.257977 6.611954 7.318426 12 C 4.364572 5.809988 6.662874 6.257996 7.112815 13 C 2.971228 4.421843 5.297691 4.990612 5.911615 14 H 2.602595 4.023048 5.132675 5.106092 6.118373 15 H 4.965228 6.402658 7.405804 7.137325 8.044341 16 H 6.294927 7.700671 8.344284 7.684474 8.364949 17 H 5.994505 7.195179 7.396058 6.418215 6.836840 18 H 4.251507 5.194310 5.115331 4.031896 4.400021 19 H 3.462734 3.888536 3.390980 2.160863 2.434953 20 C 3.925001 2.618467 1.476307 2.470499 2.678765 21 C 4.627213 3.099377 2.516089 3.651717 3.914414 22 C 5.987905 4.473738 3.794734 4.822741 4.866583 23 C 6.676483 5.278273 4.296871 5.114453 4.906997 24 C 6.216786 5.013922 3.784727 4.356914 3.997576 25 C 4.921240 3.839535 2.501807 3.009778 2.759408 26 H 4.882256 4.106239 2.702330 2.792233 2.379592 27 H 7.035052 5.945668 4.649414 5.036850 4.521191 28 H 7.749453 6.339951 5.383494 6.175063 5.902588 29 H 6.673796 5.121288 4.663381 5.741279 5.841646 30 H 4.366840 2.804654 2.740255 3.930089 4.400046 31 C 2.507190 1.525548 2.561678 3.752853 4.651685 32 O 3.147004 2.437046 3.051961 4.216925 5.005345 33 O 3.294016 2.371960 3.573547 4.750048 5.658948 34 C 4.499087 3.703902 4.794505 6.038359 6.905153 35 H 5.176872 4.394936 5.544690 6.757679 7.631994 36 H 4.505508 4.047015 5.219802 6.390785 7.307374 37 H 5.069103 4.070197 4.867955 6.190457 6.940485 38 H 2.139802 1.099455 2.136562 2.891025 3.837780 39 C 1.539423 2.577261 3.273333 3.552313 4.495617 40 O 2.451383 3.285020 3.463225 3.497338 4.236196 41 O 2.373205 3.302376 4.315483 4.805240 5.781299 42 C 3.706213 4.513341 5.312764 5.796376 6.664501 43 H 4.394933 5.165546 6.136465 6.712571 7.626758 44 H 4.091051 5.112596 5.765738 6.018578 6.823316 45 H 4.028479 4.511058 5.103511 5.702886 6.477894 46 H 1.090780 2.127283 3.451253 3.817641 4.902339 6 7 8 9 10 6 C 0.000000 7 C 1.354983 0.000000 8 C 2.500310 1.479580 0.000000 9 C 2.968667 2.521772 1.411947 0.000000 10 C 4.357765 3.802476 2.445727 1.389462 0.000000 11 C 5.193271 4.319346 2.839777 2.420174 1.397768 12 C 4.946683 3.808363 2.447487 2.777561 2.403616 13 C 3.774889 2.524096 1.409208 2.403190 2.777523 14 H 4.110023 2.758247 2.170898 3.399402 3.860791 15 H 5.892138 4.670534 3.422920 3.864415 3.394026 16 H 6.257734 5.405861 3.926297 3.405517 2.162106 17 H 4.994520 4.664352 3.422305 2.143366 1.086987 18 H 2.657641 2.745040 2.168857 1.084793 2.130265 19 H 1.085553 2.122024 2.742002 2.652059 3.985451 20 C 3.820971 4.415751 5.894737 6.731877 8.104230 21 C 4.886280 5.317902 6.763236 7.694047 9.034712 22 C 6.149167 6.672687 8.130095 9.020545 10.375828 23 C 6.540676 7.234381 8.712796 9.496105 10.879003 24 C 5.798360 6.609469 8.069045 8.748346 10.134079 25 C 4.436889 5.239138 6.690474 7.373373 8.756396 26 H 4.112049 5.002760 6.379119 6.939479 8.302112 27 H 6.449324 7.337282 8.763042 9.350798 10.726036 28 H 7.608199 8.320539 9.798758 10.569032 11.953745 29 H 7.001960 7.437758 8.862065 9.798455 11.127954 30 H 4.942522 5.163171 6.528214 7.541795 8.825471 31 C 4.272349 3.874559 5.078176 6.356735 7.523092 32 O 4.850600 4.514891 5.710856 6.970069 8.133887 33 O 5.158285 4.637406 5.682446 6.998033 8.072087 34 C 6.506391 5.937995 6.917660 8.277326 9.296172 35 H 7.157269 6.547676 7.434631 8.784000 9.740127 36 H 6.728747 6.013378 6.867439 8.264470 9.204969 37 H 6.873799 6.482154 7.595883 8.920793 10.019312 38 H 3.117174 2.848649 4.030525 5.142163 6.332755 39 C 3.301004 2.505146 3.284113 4.500573 5.530396 40 O 3.352100 2.925278 3.700095 4.656051 5.710053 41 O 4.549439 3.565689 4.061509 5.366302 6.201703 42 C 5.639378 4.774946 5.195400 6.382269 7.128441 43 H 6.523098 5.548749 5.851744 7.083229 7.718236 44 H 5.704577 4.861991 5.080680 6.108025 6.745530 45 H 5.809399 5.155284 5.814869 6.981735 7.854262 46 H 3.311049 2.168180 2.749623 4.145477 5.092182 11 12 13 14 15 11 C 0.000000 12 C 1.392655 0.000000 13 C 2.420457 1.395084 0.000000 14 H 3.385908 2.129856 1.083930 0.000000 15 H 2.154939 1.086945 2.147415 2.434077 0.000000 16 H 1.086522 2.158626 3.407397 4.280283 2.492168 17 H 2.158472 3.392552 3.864432 4.947721 4.298908 18 H 3.390372 3.861863 3.396683 4.315465 4.948741 19 H 5.052738 5.103080 4.141514 4.705907 6.134211 20 C 8.733718 8.125260 6.750906 6.515173 8.839129 21 C 9.566256 8.857263 7.477906 7.117804 9.485578 22 C 10.943518 10.245784 8.863850 8.491011 10.870604 23 C 11.550775 10.938766 9.558356 9.260710 11.624632 24 C 10.885341 10.367477 9.012230 8.815478 11.115439 25 C 9.500362 8.998794 7.654311 7.503310 9.766435 26 H 9.111977 8.707879 7.415649 7.367378 9.521520 27 H 11.537403 11.085641 9.756298 9.609677 11.862055 28 H 12.636372 12.023334 10.641548 10.328871 12.701568 29 H 11.633874 10.882262 9.511373 9.075840 11.451542 30 H 9.246896 8.463526 7.107313 6.676104 9.022676 31 C 7.666965 6.662529 5.304232 4.640535 7.068015 32 O 8.271932 7.258409 5.920202 5.234696 7.633354 33 O 8.080714 6.991464 5.711067 4.942423 7.270177 34 C 9.185010 8.000561 6.784053 5.895360 8.137443 35 H 9.560688 8.357908 7.214680 6.312288 8.424639 36 H 8.979964 7.729655 6.576706 5.610252 7.769662 37 H 10.006596 8.866350 7.597175 6.755084 9.065072 38 H 6.641504 5.841099 4.514641 4.150801 6.418312 39 C 5.636646 4.725417 3.461129 3.007172 5.214932 40 O 5.989833 5.281885 4.118385 3.897733 5.863397 41 O 6.009425 4.881258 3.761402 2.985037 5.091210 42 C 6.887162 5.803206 4.857661 4.143480 5.909758 43 H 7.299784 6.110209 5.285773 4.441992 6.025922 44 H 6.510366 5.550357 4.757006 4.224110 5.682261 45 H 7.752377 6.723775 5.679606 5.003296 6.914126 46 H 5.034696 3.972313 2.644854 1.986285 4.395369 16 17 18 19 20 16 H 0.000000 17 H 2.493854 0.000000 18 H 4.283893 2.437571 0.000000 19 H 6.056419 4.414345 1.979438 0.000000 20 C 9.820013 8.807757 6.469073 4.620742 0.000000 21 C 10.643773 9.783824 7.509916 5.715591 1.406838 22 C 12.023127 11.092599 8.772085 6.908584 2.436776 23 C 12.636748 11.527303 9.134435 7.198828 2.821439 24 C 11.965787 10.726691 8.313753 6.376298 2.436079 25 C 10.579665 9.367069 6.969035 5.059029 1.406369 26 H 10.173142 8.852222 6.470237 4.616411 2.154495 27 H 12.606603 11.258160 8.845618 6.925342 3.415911 28 H 13.722220 12.587006 10.183788 8.234840 3.908134 29 H 12.702195 11.870051 9.598651 7.778232 3.416620 30 H 10.304249 9.626531 7.473705 5.823163 2.165200 31 C 8.699433 8.475603 6.592823 5.352732 3.009939 32 O 9.295443 9.078087 7.182345 5.918382 3.227133 33 O 9.066397 9.056566 7.327313 6.208695 3.911398 34 C 10.129725 10.312798 8.661487 7.574496 4.881002 35 H 10.464581 10.759938 9.209232 8.195116 5.638320 36 H 9.885913 10.251733 8.737546 7.805821 5.453324 37 H 10.983908 11.008221 9.206012 7.941064 4.631983 38 H 7.683409 7.207469 5.293322 4.071973 3.090718 39 C 6.639223 6.479103 4.882396 4.225914 4.409427 40 O 6.974686 6.542948 4.857388 4.130354 4.479451 41 O 6.921111 7.218693 5.929134 5.479613 5.309524 42 C 7.716444 8.098359 6.919342 6.513337 6.120852 43 H 8.053952 8.722858 7.719869 7.415875 6.907759 44 H 7.281203 7.653071 6.644730 6.449336 6.668771 45 H 8.628289 8.791670 7.386142 6.717438 5.678774 46 H 6.035347 6.123831 4.710295 4.235988 4.718116 21 22 23 24 25 21 C 0.000000 22 C 1.393640 0.000000 23 C 2.419361 1.395667 0.000000 24 C 2.784930 2.410887 1.396378 0.000000 25 C 2.411774 2.784840 2.419236 1.392808 0.000000 26 H 3.396126 3.870483 3.401865 2.151347 1.086049 27 H 3.871813 3.398374 2.157049 1.086982 2.148835 28 H 3.404812 2.158340 1.086697 2.159107 3.404656 29 H 2.149424 1.087058 2.156717 3.398763 3.871873 30 H 1.086915 2.143811 3.397059 3.871683 3.403079 31 C 3.076126 4.256740 5.147389 5.105762 4.174747 32 O 3.421209 4.374661 5.035679 4.899677 4.073518 33 O 3.531687 4.603745 5.732488 5.971919 5.192438 34 C 4.320167 5.094194 6.201618 6.599229 6.023967 35 H 4.915279 5.625986 6.844050 7.376126 6.851411 36 H 5.106745 5.918661 6.908763 7.164125 6.511768 37 H 3.935821 4.458859 5.497795 6.006298 5.631058 38 H 3.242749 4.613943 5.595031 5.512756 4.430170 39 C 5.250660 6.488671 6.983942 6.379791 5.117339 40 O 5.541680 6.677984 6.934596 6.122710 4.859933 41 O 5.913291 7.102663 7.708495 7.258544 6.101775 42 C 6.765158 7.815032 8.265858 7.748148 6.690093 43 H 7.395911 8.419987 8.964498 8.566626 7.564839 44 H 7.471944 8.543563 8.893290 8.232377 7.116180 45 H 6.312968 7.232293 7.571402 7.049040 6.104593 46 H 5.183150 6.546248 7.385812 7.073886 5.836890 26 27 28 29 30 26 H 0.000000 27 H 2.471624 0.000000 28 H 4.299801 2.489376 0.000000 29 H 4.957511 4.300803 2.488882 0.000000 30 H 4.302882 4.958611 4.292633 2.458643 0.000000 31 C 4.609137 6.055756 6.119794 4.749662 2.702772 32 O 4.429369 5.736062 5.945664 4.931418 3.353756 33 O 5.770565 6.989118 6.623213 4.806445 2.778682 34 C 6.657698 7.574299 6.952296 5.107431 3.640352 35 H 7.544892 8.386474 7.541622 5.462834 4.078493 36 H 7.016011 8.077645 7.674298 6.026951 4.535685 37 H 6.349045 6.944281 6.151447 4.410504 3.425524 38 H 4.817141 6.505629 6.627980 5.106704 2.655625 39 C 4.903729 7.063764 8.019466 7.243934 5.184412 40 O 4.415759 6.647935 7.944821 7.546881 5.702125 41 O 6.005898 7.977436 8.699683 7.730733 5.701719 42 C 6.503662 8.342394 9.189158 8.462756 6.685769 43 H 7.466566 9.200674 9.857165 8.966730 7.205680 44 H 6.769655 8.741374 9.831285 9.267658 7.463638 45 H 5.940255 7.584594 8.438875 7.897400 6.363436 46 H 5.897992 7.949404 8.439779 7.100133 4.713070 31 32 33 34 35 31 C 0.000000 32 O 1.210224 0.000000 33 O 1.352907 2.259742 0.000000 34 C 2.355979 2.649111 1.438474 0.000000 35 H 3.239024 3.709569 2.024953 1.090448 0.000000 36 H 2.659314 2.663081 2.086930 1.093233 1.795999 37 H 2.645178 2.618646 2.088756 1.092935 1.796762 38 H 2.130163 3.263021 2.355987 3.793317 4.232771 39 C 2.886887 2.916969 3.916274 4.785900 5.641552 40 O 3.666186 3.434940 4.864083 5.691807 6.626166 41 O 3.072255 2.980687 3.802422 4.344677 5.153928 42 C 4.053486 3.549729 4.835264 5.063606 5.941148 43 H 4.518134 4.051997 5.041629 5.030831 5.800883 44 H 4.903648 4.437245 5.771379 6.113510 6.984937 45 H 3.874530 3.082287 4.785955 4.906587 5.887223 46 H 2.721808 3.499827 3.082074 4.211560 4.728387 36 37 38 39 40 36 H 0.000000 37 H 1.780478 0.000000 38 H 4.311615 4.270481 0.000000 39 C 4.498009 5.242046 3.465750 0.000000 40 O 5.409812 5.981609 4.272131 1.207347 0.000000 41 O 3.785737 4.921894 4.058716 1.353922 2.262601 42 C 4.311346 5.479505 5.374577 2.354569 2.655982 43 H 4.119839 5.525065 5.913479 3.239041 3.715262 44 H 5.390227 6.529742 5.992761 2.643555 2.599223 45 H 4.210225 5.106148 5.472913 2.652629 2.697368 46 H 4.150201 4.979314 2.309348 2.127227 3.248637 41 42 43 44 45 41 O 0.000000 42 C 1.438100 0.000000 43 H 2.025252 1.090766 0.000000 44 H 2.089100 1.092952 1.796223 0.000000 45 H 2.080909 1.092800 1.795859 1.784638 0.000000 46 H 2.354302 3.791146 4.233512 4.267839 4.301813 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858816 0.363142 -0.243047 2 6 0 0.605645 0.144374 -0.752586 3 6 0 1.270365 -1.081894 -0.138130 4 6 0 0.458320 -2.125015 0.150817 5 1 0 0.893039 -3.066556 0.474738 6 6 0 -0.977923 -2.079160 -0.029044 7 6 0 -1.664265 -0.930531 -0.242501 8 6 0 -3.137855 -0.863205 -0.357221 9 6 0 -3.939815 -2.017125 -0.219664 10 6 0 -5.323245 -1.961022 -0.336181 11 6 0 -5.965982 -0.745077 -0.585424 12 6 0 -5.198107 0.410082 -0.709778 13 6 0 -3.808633 0.352319 -0.598936 14 1 0 -3.253612 1.278897 -0.690085 15 1 0 -5.677408 1.367882 -0.895092 16 1 0 -7.047992 -0.701824 -0.674370 17 1 0 -5.905226 -2.872204 -0.223988 18 1 0 -3.479435 -2.976418 -0.008515 19 1 0 -1.501101 -3.028333 0.032436 20 6 0 2.738664 -1.192145 -0.031256 21 6 0 3.590329 -0.649988 -1.011014 22 6 0 4.971893 -0.814137 -0.929963 23 6 0 5.536416 -1.516453 0.135848 24 6 0 4.704967 -2.051257 1.122027 25 6 0 3.323959 -1.889748 1.040496 26 1 0 2.685558 -2.279924 1.827713 27 1 0 5.134289 -2.586005 1.965388 28 1 0 6.614092 -1.639914 0.201277 29 1 0 5.608607 -0.395011 -1.704963 30 1 0 3.171136 -0.111051 -1.856713 31 6 0 1.382110 1.442864 -0.556824 32 8 0 1.812163 1.853626 0.497202 33 8 0 1.506757 2.110234 -1.727054 34 6 0 2.171810 3.382492 -1.636107 35 1 0 2.203481 3.769737 -2.654987 36 1 0 1.611288 4.057613 -0.984045 37 1 0 3.181807 3.258019 -1.237462 38 1 0 0.516991 -0.025023 -1.835289 39 6 0 -0.897728 1.000014 1.157919 40 8 0 -0.794632 0.411421 2.207021 41 8 0 -1.075543 2.338233 1.054699 42 6 0 -1.000177 3.057892 2.297496 43 1 0 -1.182967 4.102691 2.043030 44 1 0 -1.755979 2.693210 2.997722 45 1 0 -0.007238 2.936208 2.737355 46 1 0 -1.290890 1.091357 -0.930663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3555230 0.1311315 0.1124510 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2282.4254522748 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.33D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.002699 0.000781 0.001353 Ang= 0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27098554 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227273 -0.000056840 -0.000410490 2 6 -0.000023319 0.000585256 -0.000512384 3 6 0.000077734 0.000083382 -0.000467379 4 6 -0.000257359 -0.000201935 -0.000020069 5 1 -0.000018895 0.000098151 -0.000021235 6 6 0.000363498 -0.000411681 0.000030931 7 6 0.000081881 -0.000312816 0.000193043 8 6 0.000035661 -0.000004655 0.000199167 9 6 0.000316460 0.000545589 -0.000273469 10 6 0.000239695 -0.000018903 0.000016788 11 6 -0.000054857 0.000066539 -0.000242093 12 6 -0.000091738 -0.000004673 -0.000037900 13 6 -0.000254859 -0.000443785 -0.000015546 14 1 -0.000062072 -0.000231890 0.000358930 15 1 0.000041940 -0.000003583 0.000031238 16 1 0.000001408 -0.000020818 0.000042021 17 1 -0.000045146 0.000007587 0.000010487 18 1 -0.000231579 0.000216970 -0.000243806 19 1 -0.000129524 -0.000216068 0.000312448 20 6 -0.000115595 0.000046093 -0.000133513 21 6 -0.000719485 0.000159473 0.000160987 22 6 -0.000079432 0.000003412 0.000034323 23 6 0.000089394 -0.000046737 0.000300643 24 6 0.000148619 -0.000070856 0.000023536 25 6 0.000313515 -0.000283742 0.000094903 26 1 -0.000042224 -0.000039683 0.000060053 27 1 -0.000026194 0.000027748 -0.000044354 28 1 -0.000024316 -0.000023698 -0.000047752 29 1 0.000035992 -0.000000935 -0.000040956 30 1 0.000084826 -0.000074845 -0.000068622 31 6 0.000612848 0.000433920 0.001963757 32 8 -0.000057313 -0.000071411 -0.000313269 33 8 -0.000242263 0.000044335 -0.000232316 34 6 -0.000149789 -0.000079944 -0.000006559 35 1 0.000097126 -0.000035512 -0.000064240 36 1 0.000008978 0.000013897 0.000117160 37 1 0.000039030 0.000032562 -0.000036712 38 1 -0.000210390 -0.000262362 0.000123842 39 6 -0.000141330 -0.000230716 0.000123898 40 8 0.000149559 0.000183698 -0.000227242 41 8 0.000015675 0.000135824 -0.000364966 42 6 0.000007575 -0.000037387 -0.000011396 43 1 0.000081208 0.000081429 -0.000016057 44 1 -0.000009910 -0.000036814 0.000094789 45 1 0.000024212 0.000082928 -0.000046544 46 1 -0.000106515 0.000373495 -0.000394074 ------------------------------------------------------------------- Cartesian Forces: Max 0.001963757 RMS 0.000262765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001866295 RMS 0.000344061 Search for a local minimum. Step number 10 out of a maximum of 249 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 7 8 9 10 DE= -1.34D-04 DEPred=-1.31D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 2.4000D+00 5.1053D-01 Trust test= 1.02D+00 RLast= 1.70D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00156 0.00402 0.00478 0.00994 0.01398 Eigenvalues --- 0.01524 0.01562 0.01753 0.01825 0.01871 Eigenvalues --- 0.02159 0.02260 0.02619 0.02667 0.02676 Eigenvalues --- 0.02727 0.02752 0.02767 0.02771 0.02780 Eigenvalues --- 0.02789 0.02812 0.02828 0.02829 0.02862 Eigenvalues --- 0.02870 0.02873 0.02875 0.02879 0.02891 Eigenvalues --- 0.02892 0.02906 0.02906 0.03567 0.04450 Eigenvalues --- 0.04721 0.04999 0.05362 0.05943 0.06094 Eigenvalues --- 0.06602 0.10298 0.10342 0.10753 0.10775 Eigenvalues --- 0.13713 0.15648 0.15691 0.15922 0.15972 Eigenvalues --- 0.15982 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16029 0.16091 0.16219 0.17570 Eigenvalues --- 0.20867 0.21985 0.21997 0.22001 0.22008 Eigenvalues --- 0.22487 0.22962 0.23205 0.23442 0.24750 Eigenvalues --- 0.24792 0.24928 0.24963 0.24991 0.24999 Eigenvalues --- 0.25049 0.25117 0.26225 0.27671 0.28959 Eigenvalues --- 0.29100 0.29180 0.31533 0.31738 0.31882 Eigenvalues --- 0.31923 0.31951 0.32026 0.32033 0.32079 Eigenvalues --- 0.32388 0.32907 0.33120 0.33130 0.33165 Eigenvalues --- 0.33191 0.33228 0.33516 0.33600 0.33672 Eigenvalues --- 0.33744 0.33775 0.34011 0.40260 0.43608 Eigenvalues --- 0.45020 0.48576 0.49681 0.49965 0.50026 Eigenvalues --- 0.51095 0.52017 0.52167 0.52255 0.52344 Eigenvalues --- 0.53733 0.54899 0.55201 0.56161 0.56391 Eigenvalues --- 0.56519 0.56610 0.57322 0.57431 0.60976 Eigenvalues --- 0.99071 0.99107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.65479507D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.66015 -0.19135 -0.46880 Iteration 1 RMS(Cart)= 0.05411971 RMS(Int)= 0.00080428 Iteration 2 RMS(Cart)= 0.00126657 RMS(Int)= 0.00003314 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00003314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95918 0.00093 -0.00122 0.00096 -0.00032 2.95885 R2 2.87980 -0.00047 0.00316 -0.00181 0.00133 2.88112 R3 2.90909 -0.00008 0.00051 -0.00074 -0.00023 2.90885 R4 2.06128 0.00037 -0.00062 0.00124 0.00062 2.06189 R5 2.88029 -0.00048 0.00339 -0.00181 0.00157 2.88186 R6 2.88287 0.00014 -0.00261 0.00021 -0.00240 2.88047 R7 2.07767 -0.00019 0.00122 -0.00066 0.00057 2.07824 R8 2.55708 -0.00013 0.00061 -0.00017 0.00048 2.55756 R9 2.78982 0.00038 -0.00512 0.00118 -0.00394 2.78588 R10 2.05312 -0.00002 0.00063 -0.00037 0.00025 2.05337 R11 2.73668 0.00006 -0.00329 0.00062 -0.00262 2.73406 R12 2.56055 0.00027 0.00084 0.00075 0.00161 2.56216 R13 2.05140 -0.00031 0.00154 -0.00141 0.00013 2.05153 R14 2.79600 0.00018 -0.00538 0.00087 -0.00451 2.79149 R15 2.66819 0.00061 -0.00069 0.00147 0.00078 2.66897 R16 2.66302 0.00011 0.00071 -0.00003 0.00068 2.66369 R17 2.62570 0.00010 -0.00070 0.00043 -0.00027 2.62543 R18 2.04996 -0.00030 0.00131 -0.00138 -0.00007 2.04989 R19 2.64140 0.00024 -0.00089 0.00063 -0.00026 2.64114 R20 2.05411 -0.00004 0.00076 -0.00024 0.00052 2.05463 R21 2.63174 0.00017 -0.00063 0.00049 -0.00014 2.63160 R22 2.05323 -0.00005 0.00074 -0.00029 0.00044 2.05367 R23 2.63633 0.00008 -0.00083 0.00035 -0.00048 2.63584 R24 2.05403 -0.00005 0.00083 -0.00031 0.00052 2.05455 R25 2.04833 0.00029 -0.00076 0.00101 0.00025 2.04858 R26 2.65854 0.00047 0.00027 0.00081 0.00108 2.65962 R27 2.65765 0.00047 -0.00139 0.00112 -0.00026 2.65739 R28 2.63360 0.00016 -0.00141 0.00050 -0.00091 2.63269 R29 2.05397 -0.00008 0.00010 -0.00024 -0.00014 2.05384 R30 2.63743 0.00025 -0.00000 0.00055 0.00055 2.63798 R31 2.05424 -0.00005 0.00079 -0.00030 0.00050 2.05474 R32 2.63877 0.00017 -0.00156 0.00055 -0.00101 2.63776 R33 2.05356 -0.00004 0.00080 -0.00030 0.00050 2.05406 R34 2.63203 0.00009 0.00025 0.00030 0.00055 2.63257 R35 2.05410 -0.00005 0.00081 -0.00028 0.00053 2.05462 R36 2.05234 -0.00005 0.00045 -0.00045 0.00000 2.05234 R37 2.28699 0.00001 0.00029 0.00004 0.00033 2.28732 R38 2.55662 0.00015 0.00050 0.00018 0.00068 2.55730 R39 2.71832 0.00004 -0.00057 0.00022 -0.00035 2.71797 R40 2.06065 -0.00010 0.00100 -0.00038 0.00063 2.06127 R41 2.06591 -0.00009 0.00109 -0.00037 0.00072 2.06663 R42 2.06535 -0.00004 0.00117 -0.00028 0.00089 2.06623 R43 2.28155 0.00001 0.00054 -0.00003 0.00051 2.28207 R44 2.55854 -0.00010 -0.00028 -0.00003 -0.00030 2.55824 R45 2.71762 -0.00010 -0.00194 0.00018 -0.00175 2.71586 R46 2.06125 -0.00009 0.00095 -0.00032 0.00062 2.06187 R47 2.06538 -0.00006 0.00127 -0.00034 0.00093 2.06631 R48 2.06509 -0.00007 0.00124 -0.00030 0.00094 2.06603 A1 1.95607 -0.00005 -0.00529 0.00034 -0.00511 1.95095 A2 1.95796 0.00083 0.00171 0.00127 0.00301 1.96097 A3 1.83236 -0.00007 -0.00049 0.00198 0.00152 1.83389 A4 1.91507 -0.00065 0.00517 -0.00189 0.00336 1.91843 A5 1.93650 -0.00000 -0.00166 -0.00304 -0.00470 1.93180 A6 1.86239 -0.00002 0.00051 0.00148 0.00196 1.86435 A7 1.97043 -0.00020 -0.00238 0.00012 -0.00245 1.96797 A8 1.89160 0.00138 -0.00035 0.00294 0.00268 1.89428 A9 1.84061 -0.00016 -0.00306 0.00181 -0.00124 1.83936 A10 1.99445 -0.00109 0.00588 -0.00459 0.00135 1.99579 A11 1.88410 0.00038 -0.00383 0.00225 -0.00157 1.88252 A12 1.87397 -0.00026 0.00335 -0.00219 0.00113 1.87510 A13 2.03149 0.00021 -0.00577 0.00103 -0.00489 2.02660 A14 2.12118 -0.00089 0.00697 -0.00407 0.00288 2.12406 A15 2.12214 0.00068 0.00047 0.00322 0.00366 2.12580 A16 2.08472 0.00001 -0.00034 0.00031 -0.00007 2.08465 A17 2.14627 0.00005 0.00007 -0.00020 -0.00022 2.14606 A18 2.05025 -0.00007 0.00110 -0.00018 0.00089 2.05113 A19 2.15168 -0.00017 0.00174 -0.00103 0.00066 2.15234 A20 2.03002 -0.00016 0.00157 -0.00125 0.00033 2.03035 A21 2.10135 0.00033 -0.00338 0.00229 -0.00108 2.10027 A22 2.03976 0.00008 -0.00400 0.00133 -0.00279 2.03697 A23 2.08030 -0.00187 0.00999 -0.01023 -0.00019 2.08010 A24 2.15948 0.00179 -0.00608 0.00939 0.00337 2.16285 A25 2.11875 0.00177 -0.00543 0.00907 0.00364 2.12239 A26 2.12541 -0.00178 0.00681 -0.00953 -0.00272 2.12269 A27 2.03900 0.00000 -0.00139 0.00046 -0.00093 2.03807 A28 2.12275 -0.00013 0.00101 -0.00073 0.00027 2.12302 A29 2.09511 0.00024 -0.00064 0.00157 0.00093 2.09604 A30 2.06528 -0.00012 -0.00033 -0.00083 -0.00117 2.06412 A31 2.10356 0.00004 -0.00001 0.00024 0.00023 2.10379 A32 2.08355 -0.00000 -0.00007 -0.00012 -0.00019 2.08336 A33 2.09605 -0.00003 0.00008 -0.00012 -0.00003 2.09601 A34 2.07596 0.00003 -0.00026 0.00012 -0.00014 2.07582 A35 2.10267 -0.00001 0.00013 -0.00006 0.00007 2.10274 A36 2.10454 -0.00002 0.00014 -0.00006 0.00008 2.10461 A37 2.10333 0.00001 0.00017 -0.00008 0.00008 2.10342 A38 2.09786 0.00000 -0.00031 0.00027 -0.00004 2.09783 A39 2.08199 -0.00002 0.00014 -0.00019 -0.00005 2.08194 A40 2.12166 0.00004 0.00051 0.00000 0.00051 2.12217 A41 2.10370 -0.00033 0.00157 -0.00281 -0.00124 2.10245 A42 2.05772 0.00029 -0.00210 0.00279 0.00068 2.05840 A43 2.12104 -0.00018 0.00063 -0.00117 -0.00054 2.12051 A44 2.10149 0.00024 -0.00067 0.00130 0.00063 2.10212 A45 2.06002 -0.00005 -0.00005 -0.00000 -0.00006 2.05996 A46 2.11091 -0.00009 0.00044 -0.00033 0.00011 2.11102 A47 2.09379 -0.00006 -0.00071 -0.00065 -0.00136 2.09243 A48 2.07828 0.00015 0.00027 0.00098 0.00126 2.07954 A49 2.09978 0.00010 -0.00070 0.00039 -0.00031 2.09947 A50 2.08722 -0.00006 0.00120 -0.00046 0.00075 2.08796 A51 2.09617 -0.00003 -0.00051 0.00007 -0.00044 2.09574 A52 2.08428 0.00000 0.00062 -0.00015 0.00047 2.08475 A53 2.09934 0.00000 -0.00049 0.00009 -0.00039 2.09894 A54 2.09955 -0.00000 -0.00012 0.00005 -0.00007 2.09947 A55 2.09976 0.00004 -0.00012 0.00011 -0.00001 2.09975 A56 2.09577 0.00001 -0.00020 0.00019 -0.00001 2.09577 A57 2.08758 -0.00005 0.00033 -0.00031 0.00002 2.08759 A58 2.11154 0.00001 -0.00015 -0.00004 -0.00019 2.11136 A59 2.07825 0.00004 -0.00007 0.00009 0.00002 2.07827 A60 2.09295 -0.00005 0.00029 -0.00007 0.00022 2.09317 A61 2.19139 -0.00015 0.00031 -0.00014 0.00015 2.19154 A62 1.93453 0.00018 0.00171 -0.00020 0.00150 1.93602 A63 2.15696 -0.00004 -0.00177 0.00019 -0.00159 2.15537 A64 2.00887 -0.00006 0.00040 -0.00015 0.00024 2.00911 A65 1.84257 -0.00008 0.00102 -0.00044 0.00059 1.84316 A66 1.92501 0.00012 0.00028 0.00042 0.00070 1.92570 A67 1.92792 -0.00009 -0.00022 -0.00049 -0.00071 1.92721 A68 1.93146 0.00001 0.00002 0.00031 0.00033 1.93179 A69 1.93308 0.00006 -0.00061 0.00050 -0.00011 1.93297 A70 1.90349 -0.00002 -0.00044 -0.00030 -0.00074 1.90274 A71 2.19806 -0.00022 0.00016 -0.00067 -0.00061 2.19745 A72 1.92074 0.00004 0.00029 -0.00004 0.00015 1.92090 A73 2.16436 0.00017 -0.00012 0.00069 0.00047 2.16482 A74 2.00628 -0.00019 0.00148 -0.00081 0.00067 2.00695 A75 1.84309 -0.00008 0.00159 -0.00045 0.00114 1.84423 A76 1.92885 0.00010 -0.00059 0.00054 -0.00005 1.92880 A77 1.91744 -0.00010 0.00011 -0.00058 -0.00047 1.91696 A78 1.93177 0.00003 0.00021 0.00034 0.00054 1.93231 A79 1.93138 0.00008 -0.00116 0.00087 -0.00029 1.93109 A80 1.91060 -0.00003 -0.00012 -0.00069 -0.00082 1.90978 D1 -0.79332 -0.00010 -0.02217 0.00232 -0.01985 -0.81317 D2 -3.02091 0.00040 -0.02786 0.00595 -0.02191 -3.04282 D3 1.25990 0.00015 -0.03004 0.00623 -0.02382 1.23608 D4 1.37027 -0.00037 -0.01805 0.00104 -0.01703 1.35324 D5 -0.85733 0.00014 -0.02375 0.00468 -0.01909 -0.87641 D6 -2.85970 -0.00012 -0.02593 0.00495 -0.02100 -2.88070 D7 -2.89702 -0.00002 -0.01690 0.00457 -0.01232 -2.90934 D8 1.15857 0.00048 -0.02259 0.00821 -0.01438 1.14419 D9 -0.84380 0.00023 -0.02477 0.00848 -0.01629 -0.86010 D10 0.53597 0.00020 0.00950 -0.00226 0.00716 0.54313 D11 -2.69384 0.00032 0.00804 0.00419 0.01216 -2.68167 D12 -1.65139 -0.00034 0.00721 -0.00274 0.00444 -1.64694 D13 1.40199 -0.00023 0.00576 0.00371 0.00945 1.41144 D14 2.57812 0.00008 0.00439 -0.00155 0.00281 2.58094 D15 -0.65168 0.00020 0.00294 0.00490 0.00781 -0.64387 D16 -1.45472 0.00001 0.05390 0.00017 0.05413 -1.40059 D17 1.69372 0.00036 0.03739 0.00354 0.04099 1.73471 D18 0.73155 0.00005 0.05214 0.00011 0.05220 0.78374 D19 -2.40320 0.00041 0.03563 0.00348 0.03906 -2.36414 D20 2.83087 -0.00032 0.05331 -0.00372 0.04959 2.88046 D21 -0.30388 0.00003 0.03680 -0.00035 0.03645 -0.26742 D22 0.56711 -0.00008 0.01702 -0.00040 0.01659 0.58370 D23 -2.71106 -0.00004 0.02962 0.00133 0.03093 -2.68013 D24 2.73951 0.00074 0.01937 -0.00005 0.01932 2.75882 D25 -0.53867 0.00078 0.03198 0.00168 0.03366 -0.50501 D26 -1.46038 -0.00001 0.02460 -0.00411 0.02048 -1.43990 D27 1.54463 0.00003 0.03721 -0.00238 0.03483 1.57945 D28 1.33301 -0.00022 -0.03275 -0.00055 -0.03335 1.29966 D29 -1.78269 0.00008 -0.04099 0.00536 -0.03568 -1.81837 D30 -0.88079 -0.00025 -0.03370 0.00036 -0.03328 -0.91407 D31 2.28670 0.00006 -0.04194 0.00627 -0.03561 2.25109 D32 -2.96978 0.00013 -0.03480 0.00189 -0.03292 -3.00270 D33 0.19771 0.00044 -0.04304 0.00780 -0.03526 0.16246 D34 3.01073 -0.00008 0.01292 -0.00260 0.01030 3.02103 D35 -0.06221 0.00010 0.00021 -0.00138 -0.00119 -0.06339 D36 0.00580 0.00001 -0.00032 -0.00371 -0.00399 0.00181 D37 -3.06714 0.00019 -0.01303 -0.00250 -0.01547 -3.08261 D38 -0.59841 0.00018 -0.03063 0.00753 -0.02317 -0.62157 D39 2.58229 0.00005 -0.02783 0.00349 -0.02440 2.55788 D40 2.39951 0.00018 -0.01788 0.00914 -0.00868 2.39083 D41 -0.70298 0.00005 -0.01508 0.00510 -0.00992 -0.71289 D42 -0.23653 -0.00011 -0.01328 0.00127 -0.01198 -0.24851 D43 2.92300 -0.00013 -0.00728 0.00048 -0.00679 2.91621 D44 2.97244 0.00006 -0.02569 0.00245 -0.02322 2.94923 D45 -0.15121 0.00004 -0.01968 0.00165 -0.01803 -0.16924 D46 -0.03477 -0.00017 0.00701 0.00057 0.00756 -0.02720 D47 -3.08375 -0.00009 0.00768 -0.00509 0.00252 -3.08123 D48 3.08819 -0.00015 0.00080 0.00136 0.00219 3.09038 D49 0.03920 -0.00007 0.00146 -0.00430 -0.00285 0.03635 D50 -3.02281 -0.00073 -0.03046 -0.02023 -0.05069 -3.07350 D51 0.11094 -0.00072 -0.03186 -0.01984 -0.05171 0.05923 D52 0.02415 -0.00071 -0.03183 -0.01384 -0.04565 -0.02151 D53 -3.12528 -0.00071 -0.03323 -0.01345 -0.04667 3.11123 D54 -3.13327 -0.00003 -0.00320 -0.00022 -0.00341 -3.13668 D55 0.01854 -0.00011 -0.00634 -0.00195 -0.00828 0.01026 D56 0.01579 -0.00003 -0.00189 -0.00055 -0.00243 0.01336 D57 -3.11558 -0.00011 -0.00503 -0.00227 -0.00730 -3.12288 D58 3.13862 0.00002 0.00356 0.00024 0.00380 -3.14076 D59 -0.01887 -0.00006 0.00151 -0.00140 0.00011 -0.01876 D60 -0.01047 0.00003 0.00220 0.00065 0.00285 -0.00762 D61 3.11523 -0.00004 0.00015 -0.00099 -0.00084 3.11439 D62 -0.00864 0.00001 0.00042 0.00014 0.00056 -0.00807 D63 3.14119 -0.00002 -0.00039 -0.00049 -0.00088 3.14031 D64 3.12290 0.00009 0.00351 0.00185 0.00536 3.12826 D65 -0.01045 0.00006 0.00270 0.00122 0.00391 -0.00654 D66 -0.00444 0.00001 0.00079 0.00019 0.00098 -0.00346 D67 -3.13940 0.00000 -0.00024 0.00021 -0.00004 -3.13944 D68 3.12886 0.00004 0.00160 0.00083 0.00243 3.13129 D69 -0.00611 0.00003 0.00058 0.00084 0.00142 -0.00469 D70 0.00969 -0.00000 -0.00048 -0.00008 -0.00056 0.00912 D71 -3.13236 0.00001 -0.00075 0.00033 -0.00042 -3.13278 D72 -3.13854 0.00000 0.00055 -0.00010 0.00045 -3.13809 D73 0.00260 0.00002 0.00028 0.00032 0.00060 0.00320 D74 -0.00206 -0.00002 -0.00106 -0.00035 -0.00141 -0.00347 D75 -3.12816 0.00006 0.00091 0.00129 0.00221 -3.12595 D76 3.13999 -0.00003 -0.00079 -0.00076 -0.00155 3.13843 D77 0.01389 0.00005 0.00118 0.00088 0.00206 0.01595 D78 -3.08969 -0.00007 -0.00067 -0.00192 -0.00259 -3.09228 D79 0.03044 -0.00007 -0.00041 -0.00196 -0.00237 0.02808 D80 0.01369 0.00006 -0.00342 0.00206 -0.00136 0.01233 D81 3.13383 0.00006 -0.00316 0.00202 -0.00114 3.13269 D82 3.09219 0.00005 0.00115 0.00156 0.00272 3.09491 D83 -0.08135 0.00004 0.00366 0.00109 0.00475 -0.07660 D84 -0.01164 -0.00007 0.00385 -0.00231 0.00153 -0.01011 D85 3.09801 -0.00007 0.00636 -0.00279 0.00357 3.10157 D86 -0.00699 -0.00002 0.00085 -0.00063 0.00022 -0.00677 D87 3.13017 -0.00001 -0.00004 -0.00038 -0.00042 3.12975 D88 -3.12732 -0.00002 0.00061 -0.00058 0.00003 -3.12729 D89 0.00984 -0.00002 -0.00028 -0.00032 -0.00060 0.00924 D90 -0.00213 -0.00002 0.00139 -0.00059 0.00079 -0.00133 D91 -3.13622 0.00002 -0.00043 0.00066 0.00022 -3.13599 D92 -3.13927 -0.00002 0.00228 -0.00085 0.00143 -3.13784 D93 0.00983 0.00002 0.00046 0.00040 0.00086 0.01069 D94 0.00417 0.00001 -0.00097 0.00034 -0.00063 0.00354 D95 -3.12396 0.00003 -0.00194 0.00107 -0.00087 -3.12483 D96 3.13826 -0.00003 0.00085 -0.00091 -0.00006 3.13820 D97 0.01013 -0.00001 -0.00012 -0.00018 -0.00030 0.00983 D98 0.00287 0.00003 -0.00170 0.00114 -0.00055 0.00232 D99 -3.10651 0.00004 -0.00422 0.00162 -0.00260 -3.10911 D100 3.13107 0.00001 -0.00074 0.00042 -0.00031 3.13076 D101 0.02169 0.00002 -0.00326 0.00090 -0.00236 0.01933 D102 3.09301 -0.00003 0.00900 0.00060 0.00959 3.10260 D103 -0.02329 0.00027 0.00090 0.00638 0.00729 -0.01601 D104 3.12326 0.00003 0.00595 0.00189 0.00784 3.13109 D105 -1.07286 0.00006 0.00671 0.00223 0.00894 -1.06392 D106 1.03270 0.00006 0.00620 0.00181 0.00801 1.04071 D107 -3.04257 -0.00007 0.00482 -0.00126 0.00357 -3.03900 D108 0.10571 0.00027 -0.01131 0.00204 -0.00927 0.09644 D109 -3.12186 0.00004 0.01134 0.00049 0.01184 -3.11002 D110 -1.03207 0.00007 0.01221 0.00092 0.01314 -1.01893 D111 1.07803 0.00003 0.01175 0.00003 0.01178 1.08981 Item Value Threshold Converged? Maximum Force 0.001866 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.258860 0.001800 NO RMS Displacement 0.054284 0.001200 NO Predicted change in Energy=-1.256748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076036 -0.208401 -0.137596 2 6 0 -0.011323 0.103835 1.394225 3 6 0 1.325827 -0.064864 2.107839 4 6 0 2.428858 0.244858 1.387358 5 1 0 3.400044 0.253466 1.874613 6 6 0 2.375517 0.637521 -0.004117 7 6 0 1.280234 0.466550 -0.784765 8 6 0 1.234605 0.794541 -2.224361 9 6 0 2.349725 1.345209 -2.893715 10 6 0 2.305766 1.659312 -4.246348 11 6 0 1.146619 1.427346 -4.991961 12 6 0 0.037665 0.872409 -4.358280 13 6 0 0.079733 0.563372 -2.998768 14 1 0 -0.802159 0.119208 -2.551356 15 1 0 -0.871876 0.675715 -4.920509 16 1 0 1.113975 1.671566 -6.050416 17 1 0 3.185715 2.082916 -4.724247 18 1 0 3.272239 1.528890 -2.353421 19 1 0 3.282043 1.068198 -0.418003 20 6 0 1.401976 -0.390894 3.543540 21 6 0 0.469147 0.121585 4.464410 22 6 0 0.585602 -0.146322 5.826597 23 6 0 1.631861 -0.939210 6.301328 24 6 0 2.559752 -1.462885 5.399577 25 6 0 2.445709 -1.193424 4.037554 26 1 0 3.153284 -1.628648 3.337965 27 1 0 3.369652 -2.094522 5.756272 28 1 0 1.719272 -1.152211 7.363624 29 1 0 -0.140947 0.269727 6.520352 30 1 0 -0.344872 0.752164 4.116600 31 6 0 -1.150083 -0.714730 1.991388 32 8 0 -1.122758 -1.905132 2.208772 33 8 0 -2.231852 0.063050 2.228384 34 6 0 -3.380244 -0.630200 2.747295 35 1 0 -4.145248 0.134323 2.888974 36 1 0 -3.719392 -1.388929 2.036452 37 1 0 -3.136494 -1.114936 3.696584 38 1 0 -0.297491 1.163656 1.460162 39 6 0 0.104260 -1.720122 -0.426289 40 8 0 1.071022 -2.439030 -0.343319 41 8 0 -1.128909 -2.147203 -0.786245 42 6 0 -1.254366 -3.569177 -0.952716 43 1 0 -2.284369 -3.738929 -1.270154 44 1 0 -0.552087 -3.929813 -1.709263 45 1 0 -1.055795 -4.072809 -0.002863 46 1 0 -0.853989 0.176206 -0.559076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565757 0.000000 3 C 2.573821 1.525016 0.000000 4 C 2.840193 2.444262 1.353402 0.000000 5 H 3.912970 3.448273 2.111423 1.086598 0.000000 6 C 2.453775 2.817301 2.460803 1.446801 2.174116 7 C 1.524624 2.558842 2.941366 2.467104 3.407534 8 C 2.588970 3.888904 4.417563 3.843554 4.667278 9 C 3.896095 5.049949 5.296435 4.420930 5.003202 10 C 5.034072 6.293208 6.656482 5.809860 6.374952 11 C 5.233228 6.623886 7.257132 6.613480 7.321595 12 C 4.357040 5.803827 6.659470 6.254917 7.108983 13 C 2.963437 4.417901 5.293852 4.985774 5.905113 14 H 2.589361 4.024085 5.125456 5.095952 6.104567 15 H 4.955447 6.398708 7.401083 7.132298 8.037492 16 H 6.290711 7.690693 8.343693 7.686671 8.369183 17 H 5.996466 7.181470 7.399294 6.426742 6.851116 18 H 4.259551 5.182413 5.121661 4.043941 4.418067 19 H 3.462198 3.880776 3.389763 2.159894 2.435939 20 C 3.916910 2.619490 1.474223 2.471394 2.681939 21 C 4.630538 3.107604 2.514376 3.650193 3.913387 22 C 5.986243 4.479378 3.792589 4.822598 4.868171 23 C 6.664413 5.278982 4.294588 5.117061 4.913731 24 C 6.197004 5.010777 3.783196 4.362502 4.009654 25 C 4.900765 3.834981 2.500317 3.015374 2.771744 26 H 4.854491 4.098092 2.701523 2.799943 2.396798 27 H 7.010210 5.940642 4.648419 5.044324 4.536656 28 H 7.736879 6.340846 5.381486 6.178273 5.910174 29 H 6.678619 5.130449 4.661936 5.740396 5.841384 30 H 4.381556 2.818318 2.737497 3.924245 4.393131 31 C 2.508448 1.524279 2.562424 3.754262 4.653461 32 O 3.133919 2.436129 3.064692 4.232157 5.022643 33 O 3.316307 2.372390 3.562018 4.739472 5.646208 34 C 4.521768 3.703949 4.782846 6.029994 6.893094 35 H 5.205461 4.395969 5.530145 6.744326 7.614102 36 H 4.530498 4.048528 5.216558 6.394651 7.308216 37 H 5.083610 4.068532 4.851708 6.176949 6.922314 38 H 2.138899 1.099755 2.136330 2.877928 3.830402 39 C 1.539299 2.579622 3.264033 3.543193 4.477878 40 O 2.451127 3.264458 3.421953 3.470189 4.194413 41 O 2.373098 3.327254 4.328693 4.806684 5.775361 42 C 3.705295 4.532582 5.320207 5.795597 6.653565 43 H 4.395320 5.199278 6.159798 6.719185 7.625047 44 H 4.088226 5.118044 5.747578 5.991909 6.779627 45 H 4.029001 4.526271 5.117695 5.719945 6.488149 46 H 1.091107 2.128546 3.452846 3.817120 4.901593 6 7 8 9 10 6 C 0.000000 7 C 1.355835 0.000000 8 C 2.501164 1.477193 0.000000 9 C 2.975108 2.522603 1.412360 0.000000 10 C 4.364109 3.802230 2.446148 1.389319 0.000000 11 C 5.197365 4.317578 2.840385 2.420092 1.397630 12 C 4.947672 3.805090 2.447925 2.777429 2.403337 13 C 3.774130 2.520395 1.409566 2.403158 2.777185 14 H 4.105447 2.752790 2.170578 3.399214 3.860584 15 H 5.892192 4.666874 3.423535 3.864560 3.394019 16 H 6.262466 5.404331 3.927139 3.405635 2.162217 17 H 5.002521 4.665085 3.422889 2.143347 1.087262 18 H 2.667935 2.749061 2.169764 1.084753 2.129378 19 H 1.085622 2.122201 2.744052 2.659907 3.994841 20 C 3.819855 4.414097 5.890837 6.734281 8.105710 21 C 4.885506 5.322658 6.765978 7.692583 9.034106 22 C 6.149425 6.675944 8.131688 9.021122 10.377065 23 C 6.541998 7.232738 8.709252 9.501722 10.883929 24 C 5.800479 6.603481 8.060796 8.758322 10.141819 25 C 4.437611 5.231501 6.680596 7.382166 8.762461 26 H 4.112171 4.989496 6.363383 6.951501 8.309679 27 H 6.452476 7.328705 8.751893 9.364523 10.736644 28 H 7.610348 8.319217 9.795622 10.575802 11.959936 29 H 7.002611 7.444677 8.867783 9.797182 11.128305 30 H 4.939025 5.171646 6.534856 7.533730 8.819733 31 C 4.270887 3.874130 5.073183 6.352656 7.515871 32 O 4.857972 4.512262 5.700708 6.975545 8.131949 33 O 5.151886 4.645065 5.690198 6.990757 8.065989 34 C 6.504320 5.949652 6.931385 8.279842 9.299657 35 H 7.151473 6.560685 7.451504 8.780115 9.739301 36 H 6.739313 6.033103 6.889424 8.283492 9.223225 37 H 6.866481 6.487763 7.603302 8.920928 10.020220 38 H 3.092879 2.831054 4.007403 5.098722 6.291810 39 C 3.300805 2.508576 3.291546 4.530624 5.555182 40 O 3.358858 2.946360 3.744471 4.739205 5.792636 41 O 4.543943 3.554670 4.038346 5.360902 6.185375 42 C 5.636683 4.768595 5.182094 6.395947 7.131595 43 H 6.516955 5.534262 5.817736 7.068185 7.685576 44 H 5.686733 4.851815 5.077118 6.135903 6.770705 45 H 5.827616 5.164706 5.819973 7.022073 7.884445 46 H 3.309155 2.165674 2.741850 4.132904 5.077365 11 12 13 14 15 11 C 0.000000 12 C 1.392582 0.000000 13 C 2.420229 1.394828 0.000000 14 H 3.386076 2.130161 1.084063 0.000000 15 H 2.155081 1.087223 2.147386 2.434635 0.000000 16 H 1.086756 2.158801 3.407390 4.280748 2.492391 17 H 2.158554 3.392562 3.864377 4.947801 4.299160 18 H 3.389759 3.861722 3.397174 4.315912 4.948893 19 H 5.060644 5.107848 4.143669 4.704517 6.138538 20 C 8.730749 8.117638 6.742459 6.501244 8.828827 21 C 9.570105 8.865087 7.486377 7.130020 9.496426 22 C 10.946797 10.250354 8.868294 8.496263 10.876593 23 C 11.548784 10.929348 9.547703 9.242008 11.610611 24 C 10.878163 10.345544 8.988238 8.776263 11.083946 25 C 9.491481 8.975320 7.628500 7.462264 9.733804 26 H 9.096893 8.671479 7.376033 7.306478 9.471768 27 H 11.526923 11.054817 9.723102 9.556218 11.817717 28 H 12.634972 12.013738 10.630639 10.309265 12.686815 29 H 11.641789 10.896777 9.526205 9.097018 11.471372 30 H 9.254529 8.484361 7.130526 6.713523 9.052786 31 C 7.657055 6.651920 5.296004 4.631741 7.055853 32 O 8.252637 7.224090 5.887102 5.182620 7.586195 33 O 8.087567 7.013552 5.737323 4.989298 7.302847 34 C 9.199025 8.026776 6.812731 5.940020 8.172671 35 H 9.580443 8.400251 7.259481 6.385426 8.485051 36 H 9.000447 7.753820 6.602899 5.642049 7.795538 37 H 10.014942 8.882885 7.615023 6.782993 9.087861 38 H 6.617014 5.835359 4.514942 4.175864 6.425027 39 C 5.642554 4.710223 3.439854 2.953073 5.185642 40 O 6.046854 5.305974 4.128981 3.863782 5.867466 41 O 5.970215 4.820621 3.701796 2.891194 5.012691 42 C 6.858970 5.744118 4.800429 4.045285 5.823126 43 H 7.232836 6.016045 5.204506 4.327083 5.899942 44 H 6.508522 5.516016 4.717069 4.143215 5.623634 45 H 7.745543 6.679857 5.635517 4.912449 6.838535 46 H 5.021778 3.964051 2.640802 1.993769 4.389981 16 17 18 19 20 16 H 0.000000 17 H 2.494001 0.000000 18 H 4.283251 2.436237 0.000000 19 H 6.065365 4.425232 1.989517 0.000000 20 C 9.817367 8.812365 6.477469 4.621410 0.000000 21 C 10.647996 9.780490 7.504708 5.713704 1.407411 22 C 12.026942 11.092809 8.771377 6.909477 2.436930 23 C 12.635266 11.537375 9.148062 7.204317 2.821150 24 C 11.958989 10.745062 8.340704 6.385321 2.436079 25 C 10.571132 9.383559 6.995621 5.066200 1.406230 26 H 10.158341 8.875586 6.509690 4.625673 2.154385 27 H 12.596404 11.283887 8.882890 6.937734 3.416179 28 H 13.721391 12.598934 10.199067 8.241734 3.908109 29 H 12.710791 11.865722 9.590578 7.777865 3.417373 30 H 10.312214 9.612312 7.453051 5.815240 2.164823 31 C 8.688555 8.469104 6.593037 5.350490 3.004505 32 O 9.274154 9.084835 7.205700 5.928146 3.232461 33 O 9.073060 9.042620 7.310037 6.198123 3.891068 34 C 10.143760 10.310032 8.656472 7.568999 4.853958 35 H 10.485001 10.747147 9.189485 8.183696 5.610348 36 H 9.905832 10.268460 8.756002 7.815493 5.431004 37 H 10.992502 11.004862 9.201317 7.930543 4.598409 38 H 7.658916 7.157142 5.236391 4.043474 3.105685 39 C 6.644838 6.513901 4.930112 4.227659 4.382974 40 O 7.033477 6.641720 4.962887 4.146666 4.405913 41 O 6.879319 7.212333 5.944729 5.470915 5.313853 42 C 7.685114 8.116953 6.960059 6.509238 6.113424 43 H 7.979543 8.703244 7.733000 7.404025 6.926047 44 H 7.279892 7.695077 6.696107 6.430243 6.628292 45 H 8.618507 8.841653 7.458957 6.739372 5.672223 46 H 6.021944 6.107652 4.698425 4.233476 4.716189 21 22 23 24 25 21 C 0.000000 22 C 1.393158 0.000000 23 C 2.418978 1.395958 0.000000 24 C 2.784908 2.411006 1.395841 0.000000 25 C 2.412105 2.785156 2.419017 1.393098 0.000000 26 H 3.396584 3.870862 3.401702 2.151744 1.086052 27 H 3.872076 3.398730 2.156792 1.087261 2.149335 28 H 3.404528 2.158581 1.086960 2.158797 3.404724 29 H 2.149665 1.087321 2.156930 3.398802 3.872452 30 H 1.086843 2.144096 3.397242 3.871603 3.402779 31 C 3.071997 4.247884 5.134704 5.092972 4.164813 32 O 3.424857 4.370420 5.026922 4.892616 4.072460 33 O 3.506940 4.574825 5.702777 5.945116 5.170242 34 C 4.281527 5.044222 6.152059 6.558317 5.993640 35 H 4.875941 5.575781 6.794970 7.335613 6.820767 36 H 5.071537 5.868752 6.857647 7.123463 6.484682 37 H 3.888339 4.396495 5.436246 5.955541 5.593157 38 H 3.270955 4.643452 5.619726 5.530058 4.441162 39 C 5.238699 6.465843 6.942926 6.327427 5.068106 40 O 5.480261 6.600001 6.834861 6.012490 4.757452 41 O 5.938901 7.118479 7.701609 7.234563 6.079196 42 C 6.777719 7.814122 8.238215 7.702959 6.651132 43 H 7.441145 8.456207 8.972325 8.551678 7.551490 44 H 7.454594 8.508721 8.825129 8.142781 7.035660 45 H 6.314658 7.217623 7.535632 7.005015 6.072591 46 H 5.195101 6.553874 7.381649 7.060155 5.821761 26 27 28 29 30 26 H 0.000000 27 H 2.472259 0.000000 28 H 4.299920 2.489033 0.000000 29 H 4.958163 4.300907 2.488660 0.000000 30 H 4.302515 4.958814 4.293075 2.460153 0.000000 31 C 4.600814 6.042035 6.106186 4.743313 2.704934 32 O 4.431259 5.727336 5.934351 4.927848 3.362460 33 O 5.752626 6.962612 6.592338 4.778659 2.756979 34 C 6.635720 7.533876 6.898409 5.053600 3.605470 35 H 7.521850 8.346429 7.488007 5.407371 4.041244 36 H 6.998934 8.036758 7.616683 5.971747 4.505406 37 H 6.320903 6.894334 6.084984 4.343300 3.384616 38 H 4.819850 6.520753 6.654429 5.140927 2.688538 39 C 4.845052 7.001931 7.975809 7.230176 5.191509 40 O 4.306319 6.527435 7.840478 7.477714 5.663864 41 O 5.967846 7.940048 8.690368 7.759122 5.749690 42 C 6.450037 8.280500 9.156733 8.474882 6.723031 43 H 7.433446 9.167481 9.862169 9.019732 7.276585 44 H 6.670806 8.630327 9.756609 9.248337 7.476933 45 H 5.903508 7.527672 8.396190 7.889670 6.384023 46 H 5.873897 7.929626 8.435374 7.115860 4.738447 31 32 33 34 35 31 C 0.000000 32 O 1.210397 0.000000 33 O 1.353267 2.259251 0.000000 34 C 2.356302 2.647962 1.438287 0.000000 35 H 3.239994 3.709110 2.025473 1.090780 0.000000 36 H 2.656675 2.653049 2.087548 1.093613 1.796788 37 H 2.648336 2.625477 2.088454 1.093404 1.797350 38 H 2.130128 3.264803 2.354411 3.791833 4.231579 39 C 2.903335 2.912619 3.960355 4.837493 5.699847 40 O 3.654775 3.407475 4.876786 5.712927 6.654272 41 O 3.125327 3.004789 3.897395 4.455975 5.273604 42 C 4.102011 3.575105 4.926252 5.181412 6.068913 43 H 4.590212 4.100619 5.166970 5.196637 5.980243 44 H 4.938540 4.447021 5.854027 6.224695 7.111385 45 H 3.906741 3.097521 4.844265 4.981765 5.967194 46 H 2.717775 3.473497 3.111469 4.238436 4.766884 36 37 38 39 40 36 H 0.000000 37 H 1.780697 0.000000 38 H 4.307808 4.272411 0.000000 39 C 4.560165 5.278904 3.469334 0.000000 40 O 5.451063 5.981407 4.254963 1.207618 0.000000 41 O 3.905534 5.019136 4.086488 1.353762 2.262972 42 C 4.445780 5.584058 5.397897 2.354144 2.656318 43 H 4.302956 5.681544 5.952953 3.239327 3.715833 44 H 5.524336 6.620111 6.004457 2.638096 2.592821 45 H 4.296134 5.173416 5.489629 2.657095 2.703423 46 H 4.170965 4.998751 2.315614 2.128834 3.254486 41 42 43 44 45 41 O 0.000000 42 C 1.437172 0.000000 43 H 2.025549 1.091096 0.000000 44 H 2.088633 1.093442 1.797235 0.000000 45 H 2.080142 1.093296 1.796357 1.784929 0.000000 46 H 2.350620 3.787235 4.228463 4.274748 4.290015 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860204 0.362903 -0.234482 2 6 0 0.596039 0.138616 -0.764243 3 6 0 1.264959 -1.086628 -0.150241 4 6 0 0.450824 -2.129234 0.135860 5 1 0 0.883250 -3.068925 0.468550 6 6 0 -0.983786 -2.080429 -0.045093 7 6 0 -1.670668 -0.928431 -0.243545 8 6 0 -3.141686 -0.854758 -0.356574 9 6 0 -3.948132 -2.012246 -0.288550 10 6 0 -5.331271 -1.944450 -0.400521 11 6 0 -5.970073 -0.713796 -0.575996 12 6 0 -5.198257 0.443951 -0.632638 13 6 0 -3.809148 0.375014 -0.526962 14 1 0 -3.250456 1.303377 -0.561587 15 1 0 -5.674490 1.412944 -0.760341 16 1 0 -7.052209 -0.661695 -0.661470 17 1 0 -5.916271 -2.859176 -0.344037 18 1 0 -3.491809 -2.985176 -0.140676 19 1 0 -1.508299 -3.029488 0.007315 20 6 0 2.730380 -1.188308 -0.025602 21 6 0 3.590234 -0.657563 -1.005278 22 6 0 4.971329 -0.810952 -0.905590 23 6 0 5.527756 -1.491105 0.179067 24 6 0 4.688890 -2.015021 1.164048 25 6 0 3.307573 -1.864469 1.063956 26 1 0 2.662394 -2.248010 1.848908 27 1 0 5.112120 -2.533009 2.021194 28 1 0 6.605667 -1.605980 0.259031 29 1 0 5.615000 -0.401743 -1.680511 30 1 0 3.176120 -0.136436 -1.864444 31 6 0 1.379319 1.434847 -0.591948 32 8 0 1.799520 1.869420 0.456688 33 8 0 1.527211 2.071364 -1.776982 34 6 0 2.212113 3.334345 -1.710215 35 1 0 2.253787 3.700184 -2.736970 36 1 0 1.661142 4.032260 -1.073556 37 1 0 3.218984 3.201378 -1.305169 38 1 0 0.489359 -0.040892 -1.843991 39 6 0 -0.881748 0.985686 1.173041 40 8 0 -0.719838 0.392584 2.212443 41 8 0 -1.103741 2.318397 1.087762 42 6 0 -1.013557 3.029850 2.333219 43 1 0 -1.248103 4.068852 2.096679 44 1 0 -1.727522 2.627319 3.056987 45 1 0 -0.000726 2.945448 2.736142 46 1 0 -1.298455 1.097723 -0.911603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3569707 0.1307635 0.1128732 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2282.7304838385 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.31D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000545 0.000071 0.000846 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27112605 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026546 0.000458808 -0.000842808 2 6 0.000120564 0.000960291 -0.000850776 3 6 0.000177503 -0.000115664 -0.002144925 4 6 -0.000172578 -0.000859220 0.001250322 5 1 -0.000072979 0.000381093 0.000037407 6 6 0.000294681 -0.000092677 -0.001475879 7 6 0.000510347 -0.000371464 0.001955524 8 6 -0.000018192 0.000244620 -0.001238855 9 6 0.000231298 0.000564294 0.000173280 10 6 0.000461009 0.000049741 -0.000114846 11 6 -0.000101481 0.000099596 -0.000506261 12 6 -0.000305787 -0.000032673 -0.000243500 13 6 -0.000322400 -0.000592459 0.000204388 14 1 0.000034031 -0.000239269 0.000166579 15 1 0.000193750 0.000033591 0.000133241 16 1 0.000004615 -0.000035172 0.000201180 17 1 -0.000195074 -0.000056183 0.000099147 18 1 -0.000217994 0.000247170 0.000006013 19 1 0.000028805 -0.000452305 0.000165862 20 6 -0.000169712 0.000173041 0.001200880 21 6 -0.000612333 0.000082820 -0.000258740 22 6 -0.000056729 -0.000030828 0.000393559 23 6 -0.000140548 0.000045712 0.000692178 24 6 0.000447017 -0.000247790 -0.000170077 25 6 0.000490515 -0.000147158 0.000086910 26 1 -0.000134094 -0.000116994 0.000011255 27 1 -0.000156489 0.000146061 -0.000123171 28 1 -0.000034599 0.000012091 -0.000210686 29 1 0.000122574 -0.000062384 -0.000189239 30 1 0.000036558 -0.000036286 -0.000009564 31 6 0.000143648 0.000029294 0.002116015 32 8 -0.000049084 -0.000070848 -0.000622888 33 8 -0.000052608 0.000209065 -0.000329336 34 6 -0.000304410 -0.000390209 0.000091532 35 1 0.000294879 -0.000167056 -0.000114595 36 1 0.000047396 0.000220908 0.000278716 37 1 -0.000052070 0.000151624 -0.000253795 38 1 -0.000357276 -0.000501473 0.000044496 39 6 -0.000173343 -0.000473520 0.002341854 40 8 -0.000016500 0.000564401 -0.001123328 41 8 -0.000096473 0.000554892 -0.000539995 42 6 0.000203435 -0.000772847 -0.000109232 43 1 0.000292302 0.000172368 0.000040155 44 1 -0.000295959 -0.000006769 0.000275246 45 1 -0.000003047 0.000199930 -0.000278395 46 1 -0.000049712 0.000269838 -0.000214850 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341854 RMS 0.000527711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001415705 RMS 0.000299207 Search for a local minimum. Step number 11 out of a maximum of 249 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 8 9 10 11 DE= -1.41D-04 DEPred=-1.26D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 2.4000D+00 6.1067D-01 Trust test= 1.12D+00 RLast= 2.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00074 0.00404 0.00597 0.00830 0.01315 Eigenvalues --- 0.01524 0.01539 0.01768 0.01839 0.01858 Eigenvalues --- 0.02176 0.02248 0.02623 0.02667 0.02685 Eigenvalues --- 0.02727 0.02752 0.02767 0.02774 0.02780 Eigenvalues --- 0.02789 0.02818 0.02828 0.02829 0.02868 Eigenvalues --- 0.02870 0.02875 0.02878 0.02888 0.02891 Eigenvalues --- 0.02905 0.02906 0.02965 0.03873 0.04530 Eigenvalues --- 0.04904 0.05263 0.05844 0.06091 0.06271 Eigenvalues --- 0.06835 0.10316 0.10346 0.10748 0.10769 Eigenvalues --- 0.13759 0.15680 0.15788 0.15922 0.15982 Eigenvalues --- 0.15990 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16030 0.16032 0.16139 0.16286 0.17770 Eigenvalues --- 0.21219 0.21986 0.21998 0.22002 0.22013 Eigenvalues --- 0.22505 0.22956 0.23343 0.23885 0.24785 Eigenvalues --- 0.24796 0.24964 0.24989 0.24999 0.25016 Eigenvalues --- 0.25063 0.25440 0.26212 0.28447 0.28988 Eigenvalues --- 0.29180 0.29459 0.31700 0.31831 0.31924 Eigenvalues --- 0.31939 0.31967 0.32034 0.32056 0.32363 Eigenvalues --- 0.32727 0.33029 0.33122 0.33131 0.33169 Eigenvalues --- 0.33192 0.33230 0.33507 0.33603 0.33675 Eigenvalues --- 0.33747 0.33780 0.34093 0.42582 0.43645 Eigenvalues --- 0.44283 0.49511 0.49951 0.50022 0.50237 Eigenvalues --- 0.51510 0.52084 0.52161 0.52283 0.52658 Eigenvalues --- 0.53681 0.55036 0.55619 0.55950 0.56362 Eigenvalues --- 0.56434 0.56556 0.57430 0.57598 0.60055 Eigenvalues --- 0.99107 0.99466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-4.29234144D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.24658 0.83807 -0.68953 -0.39512 Iteration 1 RMS(Cart)= 0.07919843 RMS(Int)= 0.00175879 Iteration 2 RMS(Cart)= 0.00289914 RMS(Int)= 0.00006553 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00006548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95885 0.00006 -0.00179 0.00104 -0.00085 2.95800 R2 2.88112 -0.00021 0.00471 -0.00198 0.00266 2.88378 R3 2.90885 -0.00035 0.00053 -0.00087 -0.00035 2.90851 R4 2.06189 0.00022 -0.00045 0.00117 0.00072 2.06261 R5 2.88186 -0.00032 0.00642 -0.00274 0.00367 2.88553 R6 2.88047 0.00045 -0.00420 0.00069 -0.00351 2.87696 R7 2.07824 -0.00039 0.00145 -0.00084 0.00062 2.07885 R8 2.55756 -0.00038 0.00100 -0.00035 0.00073 2.55829 R9 2.78588 0.00142 -0.00838 0.00225 -0.00614 2.77974 R10 2.05337 -0.00005 0.00092 -0.00046 0.00045 2.05383 R11 2.73406 0.00098 -0.00558 0.00138 -0.00411 2.72995 R12 2.56216 -0.00013 0.00175 0.00050 0.00227 2.56443 R13 2.05153 -0.00022 0.00193 -0.00151 0.00042 2.05195 R14 2.79149 0.00116 -0.00931 0.00206 -0.00726 2.78423 R15 2.66897 0.00026 -0.00050 0.00150 0.00100 2.66998 R16 2.66369 0.00017 0.00110 0.00011 0.00121 2.66491 R17 2.62543 0.00019 -0.00088 0.00053 -0.00036 2.62508 R18 2.04989 -0.00014 0.00159 -0.00144 0.00015 2.05004 R19 2.64114 0.00039 -0.00104 0.00076 -0.00028 2.64085 R20 2.05463 -0.00022 0.00092 -0.00034 0.00058 2.05521 R21 2.63160 0.00029 -0.00060 0.00056 -0.00004 2.63156 R22 2.05367 -0.00020 0.00087 -0.00038 0.00049 2.05416 R23 2.63584 0.00024 -0.00120 0.00051 -0.00069 2.63515 R24 2.05455 -0.00024 0.00098 -0.00040 0.00058 2.05514 R25 2.04858 0.00014 -0.00061 0.00086 0.00025 2.04884 R26 2.65962 0.00027 0.00107 0.00076 0.00183 2.66145 R27 2.65739 0.00044 -0.00178 0.00136 -0.00043 2.65696 R28 2.63269 0.00040 -0.00207 0.00074 -0.00133 2.63136 R29 2.05384 -0.00005 -0.00011 -0.00021 -0.00032 2.05352 R30 2.63798 0.00019 0.00031 0.00058 0.00089 2.63886 R31 2.05474 -0.00023 0.00093 -0.00039 0.00054 2.05528 R32 2.63776 0.00046 -0.00222 0.00079 -0.00143 2.63632 R33 2.05406 -0.00021 0.00098 -0.00040 0.00058 2.05463 R34 2.63257 0.00003 0.00058 0.00028 0.00085 2.63343 R35 2.05462 -0.00024 0.00095 -0.00037 0.00057 2.05520 R36 2.05234 -0.00005 0.00058 -0.00052 0.00006 2.05240 R37 2.28732 -0.00004 0.00040 0.00004 0.00044 2.28776 R38 2.55730 0.00001 0.00096 0.00009 0.00105 2.55836 R39 2.71797 0.00010 -0.00103 0.00037 -0.00066 2.71731 R40 2.06127 -0.00034 0.00115 -0.00050 0.00065 2.06193 R41 2.06663 -0.00035 0.00137 -0.00055 0.00082 2.06745 R42 2.06623 -0.00030 0.00149 -0.00042 0.00107 2.06731 R43 2.28207 -0.00043 0.00075 -0.00010 0.00065 2.28272 R44 2.55824 0.00002 -0.00041 0.00003 -0.00038 2.55786 R45 2.71586 0.00039 -0.00318 0.00056 -0.00262 2.71324 R46 2.06187 -0.00031 0.00110 -0.00044 0.00066 2.06253 R47 2.06631 -0.00038 0.00165 -0.00054 0.00111 2.06742 R48 2.06603 -0.00033 0.00162 -0.00048 0.00115 2.06718 A1 1.95095 0.00007 -0.00700 0.00024 -0.00707 1.94388 A2 1.96097 0.00024 0.00191 0.00164 0.00362 1.96459 A3 1.83389 -0.00012 0.00031 0.00162 0.00195 1.83584 A4 1.91843 -0.00038 0.00788 -0.00264 0.00540 1.92383 A5 1.93180 0.00009 -0.00429 -0.00248 -0.00677 1.92503 A6 1.86435 0.00011 0.00103 0.00181 0.00280 1.86715 A7 1.96797 -0.00020 -0.00228 -0.00029 -0.00290 1.96508 A8 1.89428 0.00081 -0.00221 0.00415 0.00210 1.89638 A9 1.83936 -0.00007 -0.00435 0.00240 -0.00194 1.83742 A10 1.99579 -0.00063 0.00875 -0.00595 0.00289 1.99869 A11 1.88252 0.00033 -0.00494 0.00282 -0.00212 1.88041 A12 1.87510 -0.00021 0.00438 -0.00263 0.00171 1.87681 A13 2.02660 0.00041 -0.00827 0.00157 -0.00704 2.01956 A14 2.12406 -0.00061 0.01057 -0.00524 0.00520 2.12926 A15 2.12580 0.00019 0.00057 0.00360 0.00402 2.12983 A16 2.08465 0.00012 -0.00086 0.00055 -0.00043 2.08422 A17 2.14606 -0.00014 0.00060 -0.00049 -0.00006 2.14600 A18 2.05113 0.00002 0.00147 -0.00019 0.00116 2.05229 A19 2.15234 -0.00042 0.00261 -0.00142 0.00110 2.15344 A20 2.03035 0.00000 0.00217 -0.00130 0.00088 2.03122 A21 2.10027 0.00042 -0.00488 0.00272 -0.00216 2.09811 A22 2.03697 0.00028 -0.00518 0.00156 -0.00385 2.03312 A23 2.08010 -0.00113 0.01109 -0.01022 0.00096 2.08107 A24 2.16285 0.00085 -0.00575 0.00907 0.00342 2.16627 A25 2.12239 0.00067 -0.00463 0.00854 0.00391 2.12630 A26 2.12269 -0.00093 0.00627 -0.00908 -0.00282 2.11988 A27 2.03807 0.00026 -0.00164 0.00055 -0.00110 2.03697 A28 2.12302 -0.00016 0.00106 -0.00075 0.00030 2.12331 A29 2.09604 0.00007 -0.00030 0.00135 0.00103 2.09707 A30 2.06412 0.00009 -0.00070 -0.00059 -0.00132 2.06280 A31 2.10379 0.00000 0.00011 0.00022 0.00034 2.10413 A32 2.08336 0.00001 -0.00034 -0.00005 -0.00039 2.08297 A33 2.09601 -0.00001 0.00024 -0.00016 0.00007 2.09609 A34 2.07582 0.00003 -0.00030 0.00014 -0.00017 2.07565 A35 2.10274 -0.00002 0.00014 -0.00007 0.00007 2.10281 A36 2.10461 -0.00001 0.00017 -0.00006 0.00010 2.10472 A37 2.10342 0.00000 0.00021 -0.00005 0.00016 2.10358 A38 2.09783 0.00001 -0.00022 0.00022 -0.00001 2.09782 A39 2.08194 -0.00001 0.00001 -0.00017 -0.00016 2.08179 A40 2.12217 -0.00013 0.00062 -0.00010 0.00050 2.12268 A41 2.10245 -0.00011 0.00108 -0.00263 -0.00156 2.10090 A42 2.05840 0.00024 -0.00175 0.00270 0.00094 2.05934 A43 2.12051 0.00005 0.00141 -0.00141 0.00001 2.12051 A44 2.10212 -0.00008 -0.00123 0.00146 0.00023 2.10235 A45 2.05996 0.00003 -0.00032 0.00011 -0.00022 2.05975 A46 2.11102 -0.00013 0.00074 -0.00050 0.00023 2.11125 A47 2.09243 0.00004 -0.00115 -0.00064 -0.00179 2.09064 A48 2.07954 0.00009 0.00042 0.00114 0.00156 2.08111 A49 2.09947 0.00013 -0.00097 0.00053 -0.00044 2.09903 A50 2.08796 -0.00012 0.00167 -0.00063 0.00104 2.08900 A51 2.09574 -0.00000 -0.00071 0.00010 -0.00060 2.09514 A52 2.08475 -0.00008 0.00083 -0.00022 0.00061 2.08535 A53 2.09894 0.00004 -0.00070 0.00015 -0.00055 2.09839 A54 2.09947 0.00004 -0.00011 0.00006 -0.00005 2.09943 A55 2.09975 0.00003 -0.00004 0.00010 0.00006 2.09981 A56 2.09577 0.00003 -0.00015 0.00021 0.00007 2.09583 A57 2.08759 -0.00007 0.00021 -0.00032 -0.00012 2.08748 A58 2.11136 0.00002 -0.00015 -0.00005 -0.00021 2.11115 A59 2.07827 -0.00002 -0.00007 0.00005 -0.00003 2.07824 A60 2.09317 -0.00001 0.00033 -0.00003 0.00030 2.09348 A61 2.19154 -0.00022 0.00056 -0.00031 0.00017 2.19171 A62 1.93602 0.00004 0.00267 -0.00030 0.00229 1.93831 A63 2.15537 0.00018 -0.00261 0.00041 -0.00229 2.15308 A64 2.00911 -0.00012 0.00065 -0.00028 0.00037 2.00948 A65 1.84316 -0.00020 0.00109 -0.00054 0.00055 1.84371 A66 1.92570 0.00017 0.00105 0.00031 0.00136 1.92707 A67 1.92721 -0.00002 -0.00007 -0.00062 -0.00069 1.92652 A68 1.93179 -0.00000 -0.00001 0.00038 0.00037 1.93215 A69 1.93297 0.00006 -0.00097 0.00064 -0.00033 1.93263 A70 1.90274 -0.00001 -0.00101 -0.00017 -0.00118 1.90156 A71 2.19745 -0.00023 -0.00022 -0.00067 -0.00106 2.19639 A72 1.92090 0.00021 0.00096 -0.00005 0.00074 1.92164 A73 2.16482 0.00003 -0.00042 0.00076 0.00017 2.16500 A74 2.00695 -0.00028 0.00195 -0.00099 0.00095 2.00791 A75 1.84423 -0.00021 0.00208 -0.00063 0.00145 1.84568 A76 1.92880 0.00026 -0.00033 0.00061 0.00028 1.92908 A77 1.91696 -0.00009 0.00051 -0.00079 -0.00028 1.91668 A78 1.93231 -0.00003 0.00025 0.00037 0.00062 1.93293 A79 1.93109 0.00011 -0.00163 0.00106 -0.00057 1.93052 A80 1.90978 -0.00004 -0.00080 -0.00061 -0.00141 1.90838 D1 -0.81317 0.00002 -0.02709 0.00166 -0.02543 -0.83859 D2 -3.04282 0.00036 -0.03517 0.00644 -0.02873 -3.07155 D3 1.23608 0.00027 -0.03704 0.00638 -0.03068 1.20540 D4 1.35324 -0.00024 -0.02056 -0.00040 -0.02098 1.33226 D5 -0.87641 0.00010 -0.02864 0.00439 -0.02428 -0.90069 D6 -2.88070 0.00001 -0.03051 0.00432 -0.02623 -2.90693 D7 -2.90934 -0.00005 -0.01821 0.00352 -0.01467 -2.92402 D8 1.14419 0.00028 -0.02629 0.00831 -0.01797 1.12622 D9 -0.86010 0.00019 -0.02816 0.00824 -0.01993 -0.88002 D10 0.54313 0.00012 0.01083 -0.00152 0.00916 0.55229 D11 -2.68167 0.00015 0.01228 0.00422 0.01639 -2.66529 D12 -1.64694 0.00003 0.00749 -0.00184 0.00559 -1.64135 D13 1.41144 0.00006 0.00894 0.00389 0.01282 1.42426 D14 2.58094 0.00007 0.00393 -0.00093 0.00296 2.58390 D15 -0.64387 0.00010 0.00539 0.00480 0.01019 -0.63368 D16 -1.40059 -0.00055 0.07040 -0.00711 0.06338 -1.33721 D17 1.73471 0.00037 0.05028 0.00018 0.05056 1.78527 D18 0.78374 -0.00056 0.06860 -0.00760 0.06090 0.84464 D19 -2.36414 0.00035 0.04848 -0.00031 0.04808 -2.31606 D20 2.88046 -0.00060 0.06844 -0.01098 0.05746 2.93792 D21 -0.26742 0.00031 0.04832 -0.00369 0.04463 -0.22279 D22 0.58370 -0.00004 0.02003 0.00044 0.02044 0.60414 D23 -2.68013 -0.00013 0.04221 0.00016 0.04233 -2.63781 D24 2.75882 0.00039 0.02228 0.00099 0.02326 2.78208 D25 -0.50501 0.00030 0.04446 0.00071 0.04515 -0.45986 D26 -1.43990 -0.00004 0.02983 -0.00408 0.02574 -1.41416 D27 1.57945 -0.00013 0.05201 -0.00437 0.04763 1.62708 D28 1.29966 -0.00037 -0.05547 -0.00036 -0.05591 1.24375 D29 -1.81837 0.00010 -0.07466 0.00889 -0.06586 -1.88422 D30 -0.91407 -0.00030 -0.05722 0.00115 -0.05596 -0.97003 D31 2.25109 0.00018 -0.07641 0.01041 -0.06591 2.18518 D32 -3.00270 -0.00017 -0.05940 0.00313 -0.05628 -3.05899 D33 0.16246 0.00031 -0.07859 0.01239 -0.06623 0.09623 D34 3.02103 -0.00018 0.02225 -0.00518 0.01701 3.03804 D35 -0.06339 0.00001 0.00265 -0.00232 0.00028 -0.06311 D36 0.00181 -0.00003 -0.00089 -0.00422 -0.00497 -0.00316 D37 -3.08261 0.00016 -0.02049 -0.00137 -0.02170 -3.10432 D38 -0.62157 0.00024 -0.04470 0.01060 -0.03427 -0.65585 D39 2.55788 0.00015 -0.04043 0.00551 -0.03510 2.52279 D40 2.39083 0.00015 -0.02205 0.01011 -0.01177 2.37907 D41 -0.71289 0.00007 -0.01778 0.00502 -0.01259 -0.72548 D42 -0.24851 0.00002 -0.01924 0.00218 -0.01698 -0.26549 D43 2.91621 0.00011 -0.01122 0.00193 -0.00924 2.90697 D44 2.94923 0.00020 -0.03838 0.00496 -0.03338 2.91585 D45 -0.16924 0.00029 -0.03036 0.00470 -0.02563 -0.19488 D46 -0.02720 -0.00009 0.01060 -0.00022 0.01033 -0.01688 D47 -3.08123 -0.00002 0.00816 -0.00522 0.00286 -3.07837 D48 3.09038 -0.00018 0.00230 -0.00001 0.00234 3.09272 D49 0.03635 -0.00011 -0.00014 -0.00501 -0.00513 0.03122 D50 -3.07350 -0.00097 -0.05688 -0.02427 -0.08118 3.12850 D51 0.05923 -0.00093 -0.05861 -0.02367 -0.08231 -0.02308 D52 -0.02151 -0.00097 -0.05521 -0.01857 -0.07374 -0.09525 D53 3.11123 -0.00094 -0.05693 -0.01797 -0.07487 3.03635 D54 -3.13668 -0.00001 -0.00522 -0.00001 -0.00523 3.14127 D55 0.01026 -0.00014 -0.01085 -0.00238 -0.01323 -0.00297 D56 0.01336 -0.00004 -0.00360 -0.00054 -0.00414 0.00922 D57 -3.12288 -0.00016 -0.00923 -0.00291 -0.01214 -3.13502 D58 -3.14076 0.00000 0.00573 0.00002 0.00576 -3.13500 D59 -0.01876 -0.00011 0.00220 -0.00234 -0.00014 -0.01890 D60 -0.00762 0.00004 0.00407 0.00064 0.00471 -0.00291 D61 3.11439 -0.00007 0.00054 -0.00173 -0.00119 3.11320 D62 -0.00807 0.00002 0.00091 0.00018 0.00109 -0.00698 D63 3.14031 -0.00004 -0.00065 -0.00077 -0.00141 3.13890 D64 3.12826 0.00014 0.00644 0.00251 0.00895 3.13721 D65 -0.00654 0.00009 0.00488 0.00157 0.00645 -0.00009 D66 -0.00346 0.00000 0.00145 0.00010 0.00156 -0.00190 D67 -3.13944 -0.00001 -0.00035 0.00012 -0.00024 -3.13968 D68 3.13129 0.00006 0.00302 0.00106 0.00408 3.13537 D69 -0.00469 0.00004 0.00122 0.00107 0.00229 -0.00241 D70 0.00912 -0.00000 -0.00099 0.00000 -0.00099 0.00814 D71 -3.13278 0.00001 -0.00138 0.00057 -0.00081 -3.13359 D72 -3.13809 0.00002 0.00081 -0.00001 0.00080 -3.13728 D73 0.00320 0.00003 0.00043 0.00056 0.00098 0.00418 D74 -0.00347 -0.00002 -0.00185 -0.00039 -0.00225 -0.00572 D75 -3.12595 0.00009 0.00157 0.00197 0.00354 -3.12241 D76 3.13843 -0.00004 -0.00147 -0.00095 -0.00242 3.13601 D77 0.01595 0.00007 0.00196 0.00141 0.00337 0.01932 D78 -3.09228 -0.00003 -0.00179 -0.00199 -0.00379 -3.09607 D79 0.02808 -0.00004 -0.00180 -0.00202 -0.00382 0.02426 D80 0.01233 0.00006 -0.00598 0.00301 -0.00297 0.00936 D81 3.13269 0.00005 -0.00599 0.00299 -0.00300 3.12969 D82 3.09491 0.00002 0.00259 0.00150 0.00408 3.09899 D83 -0.07660 -0.00004 0.00658 0.00043 0.00701 -0.06959 D84 -0.01011 -0.00007 0.00668 -0.00339 0.00328 -0.00683 D85 3.10157 -0.00012 0.01066 -0.00445 0.00621 3.10778 D86 -0.00677 -0.00001 0.00151 -0.00088 0.00062 -0.00615 D87 3.12975 -0.00001 -0.00001 -0.00049 -0.00050 3.12926 D88 -3.12729 -0.00000 0.00153 -0.00084 0.00069 -3.12659 D89 0.00924 -0.00000 0.00001 -0.00044 -0.00043 0.00881 D90 -0.00133 -0.00002 0.00245 -0.00096 0.00149 0.00016 D91 -3.13599 0.00002 -0.00056 0.00081 0.00026 -3.13574 D92 -3.13784 -0.00003 0.00397 -0.00135 0.00262 -3.13522 D93 0.01069 0.00001 0.00096 0.00042 0.00138 0.01206 D94 0.00354 0.00001 -0.00177 0.00059 -0.00119 0.00235 D95 -3.12483 0.00004 -0.00337 0.00165 -0.00172 -3.12656 D96 3.13820 -0.00003 0.00123 -0.00118 0.00005 3.13825 D97 0.00983 0.00000 -0.00037 -0.00012 -0.00049 0.00934 D98 0.00232 0.00003 -0.00287 0.00163 -0.00124 0.00108 D99 -3.10911 0.00009 -0.00689 0.00270 -0.00419 -3.11329 D100 3.13076 0.00001 -0.00128 0.00058 -0.00071 3.13005 D101 0.01933 0.00006 -0.00530 0.00165 -0.00365 0.01568 D102 3.10260 -0.00018 0.01929 -0.00164 0.01762 3.12022 D103 -0.01601 0.00029 0.00047 0.00740 0.00790 -0.00811 D104 3.13109 0.00002 0.01017 0.00175 0.01192 -3.14017 D105 -1.06392 -0.00000 0.01135 0.00205 0.01340 -1.05051 D106 1.04071 0.00008 0.01073 0.00164 0.01236 1.05307 D107 -3.03900 -0.00041 0.00154 -0.00197 -0.00042 -3.03942 D108 0.09644 0.00048 -0.01812 0.00515 -0.01297 0.08347 D109 -3.11002 -0.00000 0.01756 -0.00017 0.01739 -3.09263 D110 -1.01893 -0.00002 0.01891 0.00023 0.01915 -0.99979 D111 1.08981 0.00003 0.01804 -0.00065 0.01739 1.10720 Item Value Threshold Converged? Maximum Force 0.001416 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.384094 0.001800 NO RMS Displacement 0.079588 0.001200 NO Predicted change in Energy=-1.156892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079110 -0.217379 -0.142798 2 6 0 -0.017250 0.124031 1.381781 3 6 0 1.316011 -0.046122 2.106392 4 6 0 2.419589 0.264884 1.386576 5 1 0 3.392257 0.259330 1.871449 6 6 0 2.366944 0.656651 -0.002919 7 6 0 1.278808 0.467338 -0.791382 8 6 0 1.233158 0.790086 -2.228225 9 6 0 2.306095 1.437389 -2.880963 10 6 0 2.259419 1.739679 -4.236001 11 6 0 1.140471 1.400599 -5.001462 12 6 0 0.073505 0.752510 -4.384383 13 6 0 0.117016 0.455583 -3.022595 14 1 0 -0.728433 -0.065983 -2.588235 15 1 0 -0.804362 0.472461 -4.962005 16 1 0 1.105993 1.636142 -6.062089 17 1 0 3.105867 2.240975 -4.699719 18 1 0 3.195131 1.714416 -2.324425 19 1 0 3.270190 1.096717 -0.414684 20 6 0 1.388538 -0.397999 3.532818 21 6 0 0.469538 0.119744 4.466048 22 6 0 0.580703 -0.177758 5.821802 23 6 0 1.608143 -1.005768 6.278723 24 6 0 2.522590 -1.532518 5.366268 25 6 0 2.414243 -1.233152 4.009573 26 1 0 3.113413 -1.667491 3.300989 27 1 0 3.318213 -2.189734 5.709556 28 1 0 1.691159 -1.242074 7.336747 29 1 0 -0.133687 0.242644 6.525934 30 1 0 -0.327989 0.777210 4.130562 31 6 0 -1.169897 -0.666093 1.985836 32 8 0 -1.180782 -1.861572 2.176451 33 8 0 -2.214916 0.143811 2.277094 34 6 0 -3.365861 -0.518636 2.828594 35 1 0 -4.103115 0.267122 3.000636 36 1 0 -3.750974 -1.263145 2.125506 37 1 0 -3.105287 -1.017321 3.766777 38 1 0 -0.287919 1.189470 1.423669 39 6 0 0.124483 -1.732995 -0.406851 40 8 0 1.083782 -2.450026 -0.249412 41 8 0 -1.086688 -2.168715 -0.825589 42 6 0 -1.201404 -3.591807 -0.977686 43 1 0 -2.206707 -3.768354 -1.364274 44 1 0 -0.446504 -3.965090 -1.676035 45 1 0 -1.070596 -4.080203 -0.007641 46 1 0 -0.850114 0.154375 -0.578332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565307 0.000000 3 C 2.572568 1.526957 0.000000 4 C 2.837147 2.440911 1.353788 0.000000 5 H 3.906583 3.447147 2.111705 1.086838 0.000000 6 C 2.453095 2.808106 2.459175 1.444628 2.173105 7 C 1.526032 2.553480 2.943147 2.466956 3.405966 8 C 2.587628 3.878053 4.415316 3.840605 4.663769 9 C 3.898110 5.029297 5.296676 4.427137 5.015276 10 C 5.033700 6.273198 6.656204 5.814985 6.385585 11 C 5.229814 6.611787 7.255715 6.613095 7.321881 12 C 4.351064 5.801023 6.656710 6.248669 7.098787 13 C 2.957625 4.418878 5.291106 4.977851 5.892146 14 H 2.579769 4.037687 5.120514 5.081204 6.080682 15 H 4.947843 6.401918 7.397779 7.123302 8.022040 16 H 6.287133 7.678500 8.342554 7.686905 8.370403 17 H 5.997524 7.156812 7.399834 6.435753 6.869439 18 H 4.266253 5.156033 5.124717 4.058835 4.445390 19 H 3.461757 3.870486 3.388321 2.158705 2.437728 20 C 3.906070 2.622159 1.470976 2.471606 2.684608 21 C 4.637623 3.122449 2.512370 3.647864 3.910718 22 C 5.985785 4.490258 3.789760 4.821686 4.868385 23 C 6.647964 5.281893 4.291225 5.119189 4.920122 24 C 6.168467 5.007103 3.780476 4.367975 4.022537 25 C 4.871019 3.828759 2.497449 3.020637 2.784886 26 H 4.813470 4.085825 2.699362 2.807213 2.415363 27 H 6.973666 5.933672 4.646147 5.051814 4.553511 28 H 7.719604 6.344015 5.378443 6.181105 5.917553 29 H 6.687966 5.146838 4.660189 5.738702 5.839246 30 H 4.406420 2.842358 2.734570 3.916774 4.383152 31 C 2.508474 1.522423 2.564885 3.756360 4.656474 32 O 3.109600 2.434733 3.087837 4.255394 5.050142 33 O 3.353937 2.373123 3.540150 4.720839 5.623014 34 C 4.559358 3.703982 4.760753 6.013713 6.869754 35 H 5.254229 4.397210 5.501337 6.719438 7.579956 36 H 4.572567 4.051922 5.211127 6.399745 7.308093 37 H 5.105396 4.065324 4.821616 6.150907 6.887684 38 H 2.137231 1.100080 2.136676 2.861264 3.822220 39 C 1.539115 2.582215 3.252947 3.532055 4.454027 40 O 2.450601 3.240190 3.373795 3.439705 4.143394 41 O 2.373395 3.357508 4.344523 4.807292 5.764579 42 C 3.704527 4.558152 5.331116 5.794427 6.637059 43 H 4.396178 5.242632 6.189513 6.725830 7.618434 44 H 4.083188 5.124003 5.724642 5.957076 6.720599 45 H 4.032555 4.551440 5.141871 5.744999 6.502276 46 H 1.091489 2.129935 3.455436 3.816285 4.900016 6 7 8 9 10 6 C 0.000000 7 C 1.357038 0.000000 8 C 2.501053 1.473353 0.000000 9 C 2.982683 2.522433 1.412891 0.000000 10 C 4.370755 3.800770 2.446651 1.389131 0.000000 11 C 5.200301 4.314497 2.841154 2.420030 1.397480 12 C 4.946340 3.800492 2.448514 2.777370 2.403069 13 C 3.771080 2.515593 1.410208 2.403345 2.776895 14 H 4.097245 2.746294 2.170322 3.399143 3.860415 15 H 5.889282 4.661944 3.424314 3.864811 3.394065 16 H 6.266015 5.401512 3.928167 3.405776 2.162339 17 H 5.011590 4.664658 3.423507 2.143189 1.087569 18 H 2.682192 2.752766 2.170940 1.084834 2.128454 19 H 1.085846 2.122174 2.744532 2.669845 4.004687 20 C 3.817198 4.411298 5.884328 6.734029 8.104483 21 C 4.884678 5.330695 6.770950 7.686852 9.030698 22 C 6.149330 6.681145 8.134209 9.017971 10.375647 23 C 6.542051 7.229446 8.702521 9.505578 10.886738 24 C 5.800418 6.592652 8.045710 8.768354 10.147911 25 C 4.435502 5.218242 6.663226 7.390736 8.766480 26 H 4.107878 4.966968 6.336187 6.964810 8.315307 27 H 6.452843 7.313098 8.731275 9.379628 10.745950 28 H 7.611342 8.316164 9.789184 10.581080 11.964207 29 H 7.003604 7.455786 8.877120 9.791305 11.125974 30 H 4.935874 5.186844 6.547635 7.519024 8.810244 31 C 4.267790 3.872177 5.064922 6.339786 7.500613 32 O 4.865948 4.503491 5.679751 6.972724 8.119330 33 O 5.143433 4.661151 5.710061 6.979860 8.061444 34 C 6.501062 5.970705 6.959536 8.282279 9.308719 35 H 7.143859 6.586697 7.489345 8.777283 9.747778 36 H 6.756088 6.066425 6.929091 8.309374 9.252597 37 H 6.852598 6.496254 7.617669 8.916339 10.021256 38 H 3.060612 2.807590 3.976118 5.031921 6.230853 39 C 3.301847 2.514318 3.303408 4.575150 5.592835 40 O 3.370267 2.973681 3.799518 4.850886 5.901579 41 O 4.537296 3.541965 4.012927 5.360926 6.172754 42 C 5.633176 4.760548 5.166423 6.420111 7.142735 43 H 6.507859 5.515261 5.775678 7.054465 7.650589 44 H 5.663505 4.837947 5.073251 6.181863 6.813210 45 H 5.852733 5.178231 5.827349 7.078265 7.927109 46 H 3.306484 2.162324 2.732453 4.112163 5.055781 11 12 13 14 15 11 C 0.000000 12 C 1.392559 0.000000 13 C 2.420006 1.394462 0.000000 14 H 3.386344 2.130535 1.084197 0.000000 15 H 2.155313 1.087532 2.147215 2.435255 0.000000 16 H 1.087014 2.159059 3.407392 4.281356 2.492749 17 H 2.158717 3.392666 3.864401 4.947956 4.299573 18 H 3.389194 3.861766 3.398072 4.316685 4.949265 19 H 5.066219 5.108403 4.141830 4.697359 6.137573 20 C 8.725275 8.107716 6.731925 6.485299 8.816378 21 C 9.577290 8.881856 7.504454 7.157691 9.520263 22 C 10.952059 10.261036 8.879160 8.512054 10.891817 23 C 11.543478 10.915516 9.532760 9.217686 11.591346 24 C 10.862930 10.309925 8.950550 8.717453 11.034571 25 C 9.474064 8.937584 7.588179 7.400660 9.682858 26 H 9.068427 8.611759 7.312562 7.211628 9.391775 27 H 11.504736 11.003297 9.669324 9.473067 11.745855 28 H 12.630058 11.999168 10.614891 10.283136 12.665960 29 H 11.655264 10.924189 9.554193 9.138767 11.509794 30 H 9.270321 8.524441 7.174199 6.783330 9.110135 31 C 7.644039 6.643656 5.291378 4.634344 7.049993 32 O 8.219027 7.172949 5.838113 5.111848 7.519770 33 O 8.112676 7.069842 5.798432 5.091668 7.382562 34 C 9.235814 8.091482 6.878659 6.041768 8.260567 35 H 9.633978 8.498133 7.356924 6.537195 8.621344 36 H 9.045189 7.814612 6.664707 5.726108 7.869413 37 H 10.037669 8.926277 7.658215 6.851325 9.149062 38 H 6.585376 5.835669 4.524581 4.226771 6.446522 39 C 5.653503 4.690533 3.410579 2.874863 5.145505 40 O 6.116576 5.326808 4.131313 3.799721 5.857862 41 O 5.927744 4.748117 3.628041 2.767084 4.915837 42 C 6.826366 5.666045 4.722420 3.904998 5.705324 43 H 7.151979 5.895645 5.098172 4.170243 5.735394 44 H 6.509038 5.464550 4.655441 4.014303 5.533310 45 H 7.737328 6.619664 5.574381 4.784402 6.733747 46 H 5.007951 3.961926 2.645843 2.025605 4.395436 16 17 18 19 20 16 H 0.000000 17 H 2.494267 0.000000 18 H 4.282611 2.434596 0.000000 19 H 6.071896 4.438227 2.008556 0.000000 20 C 9.812228 8.814084 6.483315 4.621424 0.000000 21 C 10.655806 9.770422 7.488815 5.711363 1.408381 22 C 12.032998 11.087341 8.762224 6.910237 2.437324 23 C 12.630419 11.546026 9.161446 7.210030 2.820922 24 C 11.943806 10.765852 8.375061 6.394621 2.436133 25 C 10.553803 9.402110 7.029756 5.072966 1.406004 26 H 10.129707 8.904353 6.564241 4.633751 2.154194 27 H 12.573897 11.315003 8.933218 6.950495 3.416453 28 H 13.716973 12.609899 10.214744 8.249118 3.908185 29 H 12.725446 11.853410 9.569534 7.777402 3.418528 30 H 10.328805 9.586858 7.413338 5.805879 2.164457 31 C 8.674621 8.451618 6.580170 5.346434 3.001769 32 O 9.237797 9.082288 7.224554 5.939410 3.253180 33 O 9.099312 9.021350 7.273884 6.183857 3.854255 34 C 10.182573 10.304087 8.636361 7.560779 4.807785 35 H 10.542391 10.731309 9.149608 8.168124 5.557324 36 H 9.951518 10.289744 8.770184 7.830597 5.398480 37 H 11.017366 10.994384 9.179346 7.912046 4.542330 38 H 7.627522 7.079501 5.143482 4.006030 3.127151 39 C 6.655537 6.565806 4.999061 4.231170 4.347533 40 O 7.105243 6.774921 5.109408 4.169781 4.313810 41 O 6.834159 7.213305 5.971532 5.460245 5.315816 42 C 7.648967 8.150305 7.021341 6.503413 6.103512 43 H 7.889995 8.686810 7.756449 7.386950 6.947416 44 H 7.281588 7.763843 6.777810 6.405210 6.574471 45 H 8.606421 8.911551 7.559201 6.768205 5.669287 46 H 6.007793 6.081900 4.674032 4.229857 4.713622 21 22 23 24 25 21 C 0.000000 22 C 1.392457 0.000000 23 C 2.418469 1.396427 0.000000 24 C 2.784849 2.411184 1.395082 0.000000 25 C 2.412587 2.785659 2.418789 1.393549 0.000000 26 H 3.397300 3.871488 3.401560 2.152363 1.086085 27 H 3.872331 3.399206 2.156401 1.087564 2.149919 28 H 3.404088 2.158920 1.087265 2.158338 3.404852 29 H 2.149910 1.087609 2.157224 3.398798 3.873240 30 H 1.086674 2.144290 3.397383 3.871383 3.402356 31 C 3.075181 4.244728 5.124624 5.080598 4.154892 32 O 3.448394 4.384820 5.033799 4.898792 4.084048 33 O 3.463869 4.525909 5.652464 5.898901 5.130948 34 C 4.218894 4.964964 6.073006 6.491656 5.942630 35 H 4.803988 5.485895 6.707053 7.261878 6.763485 36 H 5.020282 5.796904 6.784952 7.066307 6.446744 37 H 3.815923 4.302850 5.341014 5.873397 5.529082 38 H 3.312721 4.686938 5.655587 5.554481 4.456195 39 C 5.224638 6.436071 6.886726 6.254598 4.999764 40 O 5.405236 6.501994 6.706518 5.869229 4.624917 41 O 5.971625 7.136660 7.686729 7.195188 6.042400 42 C 6.797197 7.814389 8.199794 7.639015 6.596128 43 H 7.501483 8.503042 8.977770 8.524400 7.527195 44 H 7.433047 8.462659 8.732544 8.020408 6.926290 45 H 6.326567 7.206821 7.493074 6.948423 6.032231 46 H 5.214254 6.566526 7.376189 7.039816 5.799149 26 27 28 29 30 26 H 0.000000 27 H 2.473029 0.000000 28 H 4.300131 2.488597 0.000000 29 H 4.959087 4.300993 2.488345 0.000000 30 H 4.302093 4.958908 4.293493 2.461975 0.000000 31 C 4.591207 6.027496 6.095051 4.744684 2.718783 32 O 4.443238 5.729876 5.938053 4.943899 3.392488 33 O 5.720164 6.916845 6.540503 4.732222 2.719748 34 C 6.597274 7.467888 6.813241 4.969590 3.550071 35 H 7.477380 8.273481 7.392775 5.308925 3.973474 36 H 6.976035 7.979811 7.534871 5.892022 4.460955 37 H 6.269921 6.812510 5.983401 4.246277 3.326570 38 H 4.822408 6.541562 6.692804 5.191663 2.738399 39 C 4.762990 6.915125 7.915730 7.213411 5.205187 40 O 4.163786 6.369437 7.705703 7.391753 5.620704 41 O 5.909377 7.881099 8.671726 7.795367 5.815284 42 C 6.373986 8.192188 9.111419 8.493959 6.778300 43 H 7.381191 9.113498 9.863225 9.090704 7.374615 44 H 6.536264 8.477732 9.654773 9.223620 7.498001 45 H 5.854413 7.451299 8.343998 7.890019 6.424223 46 H 5.837626 7.899831 8.429508 7.140844 4.778516 31 32 33 34 35 31 C 0.000000 32 O 1.210629 0.000000 33 O 1.353825 2.258567 0.000000 34 C 2.356744 2.646382 1.437936 0.000000 35 H 3.241061 3.708186 2.025836 1.091126 0.000000 36 H 2.652911 2.639431 2.088535 1.094047 1.797657 37 H 2.653459 2.635454 2.088095 1.093971 1.797894 38 H 2.130030 3.266916 2.352670 3.790141 4.230044 39 C 2.922097 2.897188 4.024768 4.911748 5.786538 40 O 3.641129 3.370362 4.898228 5.744886 6.696985 41 O 3.188872 3.019178 4.030797 4.611989 5.447213 42 C 4.164524 3.597599 5.057237 5.349488 6.256061 43 H 4.682118 4.150310 5.344592 5.429958 6.239701 44 H 4.981564 4.450348 5.969722 6.379057 7.290656 45 H 3.954738 3.115240 4.936778 5.098747 6.094680 46 H 2.711159 3.429608 3.164847 4.288248 4.837741 36 37 38 39 40 36 H 0.000000 37 H 1.780761 0.000000 38 H 4.301238 4.277574 0.000000 39 C 4.653253 5.325671 3.472993 0.000000 40 O 5.515776 5.977518 4.233993 1.207963 0.000000 41 O 4.077676 5.146870 4.120025 1.353562 2.263197 42 C 4.642497 5.723869 5.427852 2.353510 2.656336 43 H 4.565019 5.890952 6.002865 3.239412 3.715942 44 H 5.715920 6.736666 6.016877 2.630419 2.583108 45 H 4.435150 5.269482 5.516401 2.664013 2.712430 46 H 4.211306 5.033751 2.322820 2.131059 3.260529 41 42 43 44 45 41 O 0.000000 42 C 1.435787 0.000000 43 H 2.025701 1.091445 0.000000 44 H 2.088075 1.094031 1.798392 0.000000 45 H 2.079202 1.093905 1.796789 1.785016 0.000000 46 H 2.348160 3.783751 4.224435 4.282271 4.278545 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862292 0.364979 -0.226064 2 6 0 0.582330 0.130149 -0.781140 3 6 0 1.256785 -1.092285 -0.162784 4 6 0 0.438626 -2.131772 0.125011 5 1 0 0.866964 -3.066966 0.475945 6 6 0 -0.993386 -2.078838 -0.057988 7 6 0 -1.680432 -0.923109 -0.241866 8 6 0 -3.147330 -0.842559 -0.353628 9 6 0 -3.956590 -2.000186 -0.389094 10 6 0 -5.339424 -1.920090 -0.494165 11 6 0 -5.976177 -0.677858 -0.560159 12 6 0 -5.202150 0.478950 -0.516579 13 6 0 -3.813452 0.398712 -0.418576 14 1 0 -3.252421 1.325161 -0.369385 15 1 0 -5.676730 1.456552 -0.558933 16 1 0 -7.058480 -0.616586 -0.640573 17 1 0 -5.925844 -2.835629 -0.520768 18 1 0 -3.502784 -2.984132 -0.336417 19 1 0 -1.520930 -3.026846 -0.012801 20 6 0 2.717150 -1.183958 -0.012125 21 6 0 3.591332 -0.676549 -0.992879 22 6 0 4.970758 -0.817011 -0.864858 23 6 0 5.512191 -1.461291 0.249486 24 6 0 4.660240 -1.963371 1.233533 25 6 0 3.279421 -1.826111 1.105166 26 1 0 2.622787 -2.195737 1.887336 27 1 0 5.071941 -2.454459 2.112243 28 1 0 6.589598 -1.565832 0.351513 29 1 0 5.626217 -0.427377 -1.640391 30 1 0 3.187357 -0.184774 -1.873687 31 6 0 1.372664 1.424209 -0.644929 32 8 0 1.769052 1.901291 0.394731 33 8 0 1.571024 2.002477 -1.852862 34 6 0 2.287333 3.248941 -1.823052 35 1 0 2.357024 3.573030 -2.862603 36 1 0 1.745287 3.986299 -1.223531 37 1 0 3.283604 3.105687 -1.394453 38 1 0 0.451561 -0.066787 -1.855519 39 6 0 -0.860069 0.976690 1.186267 40 8 0 -0.629022 0.384298 2.213333 41 8 0 -1.134329 2.300531 1.120276 42 6 0 -1.030002 3.005719 2.366595 43 1 0 -1.328289 4.033327 2.151423 44 1 0 -1.690047 2.559450 3.116321 45 1 0 0.002402 2.971791 2.726618 46 1 0 -1.308154 1.104898 -0.893203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3587400 0.1302202 0.1134541 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.1847460039 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.30D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 0.003083 0.000533 0.001540 Ang= 0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27122896 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044554 0.001131124 -0.001453538 2 6 0.000299426 0.001529162 -0.001555324 3 6 0.000128222 -0.000302424 -0.004903555 4 6 -0.000093113 -0.001805952 0.003106500 5 1 -0.000181317 0.000851223 0.000110340 6 6 0.000273446 0.000417516 -0.003781601 7 6 0.000974161 -0.000594441 0.004805113 8 6 -0.000100194 0.000665983 -0.003606551 9 6 0.000113922 0.000600468 0.000812226 10 6 0.000683398 0.000169914 -0.000355971 11 6 -0.000108679 0.000131793 -0.000770381 12 6 -0.000526585 -0.000092695 -0.000493447 13 6 -0.000239483 -0.000823168 0.000617342 14 1 0.000056775 -0.000186182 0.000113038 15 1 0.000352209 0.000107523 0.000241387 16 1 0.000002890 -0.000045315 0.000377702 17 1 -0.000361150 -0.000152390 0.000173850 18 1 -0.000278910 0.000247098 0.000330633 19 1 0.000193525 -0.000819375 -0.000011121 20 6 -0.000393741 0.000287719 0.003370543 21 6 -0.000503537 -0.000031813 -0.000974663 22 6 0.000087901 -0.000178765 0.000893597 23 6 -0.000496520 0.000215206 0.001193672 24 6 0.000837428 -0.000457791 -0.000507598 25 6 0.000744908 -0.000070966 0.000164561 26 1 -0.000305861 -0.000251540 -0.000027771 27 1 -0.000290916 0.000289884 -0.000198205 28 1 -0.000042355 0.000053057 -0.000395731 29 1 0.000204361 -0.000123968 -0.000366197 30 1 -0.000055492 -0.000021459 0.000012997 31 6 -0.000213566 -0.000278848 0.003553252 32 8 -0.000064692 -0.000073170 -0.001153194 33 8 0.000217857 0.000322047 -0.000726040 34 6 -0.000583946 -0.000790847 0.000254532 35 1 0.000479747 -0.000316803 -0.000188177 36 1 0.000146800 0.000485335 0.000422191 37 1 -0.000120978 0.000316859 -0.000492738 38 1 -0.000548169 -0.000794229 0.000073615 39 6 -0.000289462 -0.000662893 0.004799973 40 8 -0.000072455 0.000922261 -0.002165418 41 8 -0.000155477 0.001125347 -0.000965270 42 6 0.000431286 -0.001813070 -0.000110867 43 1 0.000502507 0.000279866 0.000133268 44 1 -0.000654378 0.000073380 0.000423218 45 1 -0.000010168 0.000363689 -0.000545904 46 1 -0.000084175 0.000101649 -0.000234286 ------------------------------------------------------------------- Cartesian Forces: Max 0.004903555 RMS 0.001129157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003128853 RMS 0.000493862 Search for a local minimum. Step number 12 out of a maximum of 249 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 10 11 12 DE= -1.03D-04 DEPred=-1.16D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 2.4000D+00 8.8677D-01 Trust test= 8.90D-01 RLast= 2.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00088 0.00408 0.00585 0.00878 0.01324 Eigenvalues --- 0.01524 0.01536 0.01761 0.01839 0.01856 Eigenvalues --- 0.02176 0.02248 0.02628 0.02667 0.02685 Eigenvalues --- 0.02729 0.02752 0.02768 0.02774 0.02783 Eigenvalues --- 0.02790 0.02823 0.02828 0.02829 0.02868 Eigenvalues --- 0.02870 0.02875 0.02878 0.02889 0.02891 Eigenvalues --- 0.02905 0.02906 0.02972 0.03860 0.04558 Eigenvalues --- 0.04859 0.05296 0.05858 0.06101 0.06343 Eigenvalues --- 0.06782 0.10316 0.10348 0.10743 0.10759 Eigenvalues --- 0.13753 0.15683 0.15801 0.15930 0.15989 Eigenvalues --- 0.15994 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16026 0.16037 0.16147 0.16302 0.17673 Eigenvalues --- 0.21264 0.21985 0.21999 0.22003 0.22011 Eigenvalues --- 0.22514 0.22918 0.23338 0.24129 0.24772 Eigenvalues --- 0.24808 0.24972 0.24993 0.24999 0.25040 Eigenvalues --- 0.25070 0.25613 0.26164 0.28459 0.28931 Eigenvalues --- 0.29143 0.29427 0.31700 0.31824 0.31924 Eigenvalues --- 0.31939 0.31984 0.32035 0.32059 0.32492 Eigenvalues --- 0.32718 0.33047 0.33122 0.33131 0.33168 Eigenvalues --- 0.33192 0.33230 0.33519 0.33603 0.33676 Eigenvalues --- 0.33748 0.33785 0.34117 0.41606 0.43441 Eigenvalues --- 0.44198 0.49513 0.49943 0.50017 0.50160 Eigenvalues --- 0.51762 0.52074 0.52150 0.52268 0.53196 Eigenvalues --- 0.54035 0.55020 0.55498 0.56315 0.56412 Eigenvalues --- 0.56534 0.56872 0.57428 0.58608 0.60976 Eigenvalues --- 0.99107 0.99635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-3.12133648D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.73739 -1.94557 1.63381 -0.09381 -0.33181 Iteration 1 RMS(Cart)= 0.03076203 RMS(Int)= 0.00025502 Iteration 2 RMS(Cart)= 0.00043747 RMS(Int)= 0.00002490 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00002490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95800 -0.00056 -0.00105 0.00094 -0.00013 2.95787 R2 2.88378 -0.00012 0.00246 -0.00157 0.00086 2.88464 R3 2.90851 -0.00056 0.00037 -0.00013 0.00024 2.90875 R4 2.06261 0.00020 -0.00065 0.00127 0.00063 2.06324 R5 2.88553 -0.00051 0.00296 -0.00144 0.00150 2.88704 R6 2.87696 0.00094 -0.00143 0.00097 -0.00045 2.87651 R7 2.07885 -0.00063 0.00061 -0.00063 -0.00002 2.07883 R8 2.55829 -0.00068 0.00036 -0.00025 0.00013 2.55842 R9 2.77974 0.00313 -0.00315 0.00284 -0.00030 2.77944 R10 2.05383 -0.00012 0.00045 -0.00035 0.00009 2.05392 R11 2.72995 0.00238 -0.00202 0.00174 -0.00024 2.72971 R12 2.56443 -0.00079 0.00027 -0.00027 0.00001 2.56444 R13 2.05195 -0.00017 0.00120 -0.00089 0.00030 2.05225 R14 2.78423 0.00265 -0.00342 0.00188 -0.00154 2.78269 R15 2.66998 -0.00025 -0.00069 0.00060 -0.00008 2.66989 R16 2.66491 -0.00001 0.00056 -0.00038 0.00017 2.66508 R17 2.62508 0.00039 -0.00041 0.00059 0.00018 2.62526 R18 2.05004 0.00000 0.00109 -0.00075 0.00034 2.05038 R19 2.64085 0.00055 -0.00051 0.00062 0.00011 2.64097 R20 2.05521 -0.00043 0.00033 -0.00028 0.00004 2.05525 R21 2.63156 0.00046 -0.00031 0.00066 0.00035 2.63191 R22 2.05416 -0.00038 0.00034 -0.00030 0.00003 2.05419 R23 2.63515 0.00045 -0.00048 0.00042 -0.00007 2.63508 R24 2.05514 -0.00044 0.00037 -0.00032 0.00005 2.05519 R25 2.04884 0.00009 -0.00065 0.00101 0.00036 2.04919 R26 2.66145 -0.00012 0.00019 0.00041 0.00060 2.66206 R27 2.65696 0.00048 -0.00094 0.00105 0.00011 2.65707 R28 2.63136 0.00078 -0.00083 0.00073 -0.00010 2.63126 R29 2.05352 0.00002 0.00002 -0.00022 -0.00020 2.05331 R30 2.63886 0.00005 -0.00002 0.00031 0.00029 2.63915 R31 2.05528 -0.00042 0.00035 -0.00031 0.00004 2.05533 R32 2.63632 0.00085 -0.00088 0.00072 -0.00016 2.63616 R33 2.05463 -0.00040 0.00038 -0.00033 0.00004 2.05467 R34 2.63343 -0.00011 0.00013 0.00011 0.00024 2.63367 R35 2.05520 -0.00045 0.00035 -0.00031 0.00004 2.05524 R36 2.05240 -0.00008 0.00035 -0.00037 -0.00002 2.05238 R37 2.28776 -0.00011 0.00013 0.00003 0.00016 2.28792 R38 2.55836 -0.00025 0.00028 -0.00008 0.00020 2.55856 R39 2.71731 0.00020 -0.00043 0.00032 -0.00011 2.71720 R40 2.06193 -0.00058 0.00042 -0.00041 0.00002 2.06195 R41 2.06745 -0.00065 0.00049 -0.00052 -0.00003 2.06742 R42 2.06731 -0.00060 0.00052 -0.00039 0.00013 2.06744 R43 2.28272 -0.00089 0.00023 -0.00010 0.00013 2.28285 R44 2.55786 0.00022 -0.00010 0.00024 0.00014 2.55800 R45 2.71324 0.00107 -0.00109 0.00085 -0.00024 2.71300 R46 2.06253 -0.00056 0.00039 -0.00040 -0.00000 2.06253 R47 2.06742 -0.00075 0.00057 -0.00052 0.00005 2.06747 R48 2.06718 -0.00065 0.00057 -0.00047 0.00010 2.06728 A1 1.94388 0.00016 -0.00268 -0.00118 -0.00397 1.93991 A2 1.96459 -0.00014 0.00026 0.00073 0.00104 1.96562 A3 1.83584 -0.00013 -0.00077 0.00389 0.00315 1.83899 A4 1.92383 -0.00031 0.00337 -0.00245 0.00095 1.92478 A5 1.92503 0.00024 -0.00035 -0.00164 -0.00199 1.92304 A6 1.86715 0.00021 0.00005 0.00097 0.00101 1.86816 A7 1.96508 -0.00032 -0.00089 -0.00075 -0.00177 1.96331 A8 1.89638 0.00085 -0.00174 0.00391 0.00223 1.89861 A9 1.83742 -0.00004 -0.00198 0.00236 0.00038 1.83780 A10 1.99869 -0.00061 0.00440 -0.00535 -0.00090 1.99778 A11 1.88041 0.00042 -0.00227 0.00232 0.00004 1.88044 A12 1.87681 -0.00027 0.00216 -0.00198 0.00017 1.87697 A13 2.01956 0.00086 -0.00318 0.00233 -0.00095 2.01861 A14 2.12926 -0.00074 0.00497 -0.00393 0.00105 2.13031 A15 2.12983 -0.00014 -0.00107 0.00166 0.00059 2.13041 A16 2.08422 0.00030 -0.00043 0.00063 0.00018 2.08440 A17 2.14600 -0.00046 0.00022 -0.00064 -0.00046 2.14554 A18 2.05229 0.00014 0.00054 -0.00015 0.00036 2.05265 A19 2.15344 -0.00090 0.00117 -0.00212 -0.00098 2.15246 A20 2.03122 0.00029 0.00130 0.00039 0.00170 2.03292 A21 2.09811 0.00060 -0.00254 0.00180 -0.00074 2.09737 A22 2.03312 0.00071 -0.00221 0.00236 0.00007 2.03319 A23 2.08107 -0.00062 0.00780 -0.00732 0.00054 2.08160 A24 2.16627 -0.00010 -0.00574 0.00530 -0.00037 2.16590 A25 2.12630 -0.00043 -0.00529 0.00505 -0.00024 2.12605 A26 2.11988 -0.00030 0.00593 -0.00675 -0.00082 2.11906 A27 2.03697 0.00073 -0.00065 0.00172 0.00107 2.03804 A28 2.12331 -0.00028 0.00059 -0.00115 -0.00056 2.12275 A29 2.09707 -0.00016 -0.00081 0.00018 -0.00064 2.09644 A30 2.06280 0.00044 0.00021 0.00097 0.00118 2.06398 A31 2.10413 -0.00008 -0.00005 -0.00009 -0.00014 2.10399 A32 2.08297 0.00006 -0.00009 0.00016 0.00007 2.08304 A33 2.09609 0.00002 0.00014 -0.00007 0.00007 2.09616 A34 2.07565 0.00006 -0.00014 0.00049 0.00035 2.07601 A35 2.10281 -0.00004 0.00006 -0.00026 -0.00020 2.10261 A36 2.10472 -0.00002 0.00008 -0.00023 -0.00015 2.10457 A37 2.10358 -0.00003 0.00013 -0.00007 0.00006 2.10364 A38 2.09782 0.00003 -0.00018 0.00014 -0.00003 2.09779 A39 2.08179 0.00001 0.00005 -0.00007 -0.00002 2.08176 A40 2.12268 -0.00039 0.00011 -0.00088 -0.00076 2.12191 A41 2.10090 0.00007 0.00146 -0.00213 -0.00067 2.10023 A42 2.05934 0.00032 -0.00160 0.00302 0.00142 2.06076 A43 2.12051 0.00015 0.00102 -0.00053 0.00050 2.12101 A44 2.10235 -0.00032 -0.00100 0.00059 -0.00041 2.10194 A45 2.05975 0.00017 -0.00011 0.00005 -0.00006 2.05969 A46 2.11125 -0.00021 0.00033 -0.00043 -0.00011 2.11114 A47 2.09064 0.00014 -0.00016 -0.00022 -0.00038 2.09026 A48 2.08111 0.00008 -0.00016 0.00065 0.00048 2.08159 A49 2.09903 0.00019 -0.00042 0.00051 0.00009 2.09912 A50 2.08900 -0.00022 0.00068 -0.00059 0.00010 2.08910 A51 2.09514 0.00003 -0.00026 0.00007 -0.00019 2.09494 A52 2.08535 -0.00019 0.00031 -0.00027 0.00004 2.08539 A53 2.09839 0.00011 -0.00026 0.00018 -0.00008 2.09831 A54 2.09943 0.00008 -0.00003 0.00008 0.00004 2.09947 A55 2.09981 0.00001 -0.00004 0.00005 0.00001 2.09982 A56 2.09583 0.00006 -0.00008 0.00015 0.00007 2.09590 A57 2.08748 -0.00007 0.00013 -0.00021 -0.00008 2.08740 A58 2.11115 0.00004 -0.00003 0.00007 0.00003 2.11118 A59 2.07824 -0.00007 -0.00009 -0.00004 -0.00013 2.07812 A60 2.09348 0.00003 0.00016 -0.00007 0.00009 2.09357 A61 2.19171 -0.00036 0.00014 -0.00039 -0.00029 2.19142 A62 1.93831 -0.00015 0.00102 -0.00048 0.00051 1.93883 A63 2.15308 0.00050 -0.00095 0.00078 -0.00020 2.15288 A64 2.00948 -0.00020 0.00024 -0.00020 0.00004 2.00952 A65 1.84371 -0.00029 0.00041 -0.00038 0.00003 1.84374 A66 1.92707 0.00014 0.00031 -0.00033 -0.00002 1.92704 A67 1.92652 0.00000 0.00017 -0.00040 -0.00023 1.92629 A68 1.93215 -0.00001 -0.00010 0.00033 0.00022 1.93237 A69 1.93263 0.00008 -0.00051 0.00051 0.00000 1.93263 A70 1.90156 0.00007 -0.00025 0.00025 0.00000 1.90156 A71 2.19639 -0.00022 0.00009 -0.00028 -0.00027 2.19612 A72 1.92164 0.00040 0.00052 0.00068 0.00113 1.92276 A73 2.16500 -0.00015 -0.00048 -0.00028 -0.00083 2.16417 A74 2.00791 -0.00036 0.00090 -0.00061 0.00030 2.00820 A75 1.84568 -0.00035 0.00078 -0.00058 0.00020 1.84588 A76 1.92908 0.00040 -0.00017 0.00037 0.00020 1.92929 A77 1.91668 -0.00012 0.00040 -0.00054 -0.00013 1.91655 A78 1.93293 -0.00008 -0.00005 0.00025 0.00020 1.93313 A79 1.93052 0.00015 -0.00084 0.00070 -0.00015 1.93037 A80 1.90838 -0.00001 -0.00010 -0.00021 -0.00031 1.90807 D1 -0.83859 0.00015 -0.01018 0.00008 -0.01008 -0.84867 D2 -3.07155 0.00052 -0.01394 0.00461 -0.00931 -3.08086 D3 1.20540 0.00046 -0.01465 0.00392 -0.01072 1.19468 D4 1.33226 -0.00025 -0.00759 -0.00352 -0.01109 1.32117 D5 -0.90069 0.00013 -0.01134 0.00101 -0.01033 -0.91102 D6 -2.90693 0.00006 -0.01205 0.00032 -0.01174 -2.91867 D7 -2.92402 -0.00015 -0.00782 0.00033 -0.00747 -2.93149 D8 1.12622 0.00023 -0.01157 0.00486 -0.00671 1.11951 D9 -0.88002 0.00016 -0.01228 0.00417 -0.00812 -0.88814 D10 0.55229 0.00014 0.00474 0.00487 0.00956 0.56184 D11 -2.66529 0.00007 0.00289 0.00990 0.01280 -2.65249 D12 -1.64135 0.00045 0.00383 0.00661 0.01042 -1.63093 D13 1.42426 0.00037 0.00198 0.01165 0.01366 1.43792 D14 2.58390 0.00023 0.00193 0.00793 0.00981 2.59371 D15 -0.63368 0.00016 0.00008 0.01296 0.01305 -0.62062 D16 -1.33721 -0.00107 0.01857 -0.00568 0.01293 -1.32429 D17 1.78527 0.00051 0.01354 0.00126 0.01483 1.80010 D18 0.84464 -0.00121 0.01782 -0.00857 0.00921 0.85386 D19 -2.31606 0.00037 0.01278 -0.00163 0.01111 -2.30495 D20 2.93792 -0.00097 0.01930 -0.01135 0.00796 2.94587 D21 -0.22279 0.00062 0.01426 -0.00441 0.00986 -0.21293 D22 0.60414 -0.00003 0.00695 -0.00214 0.00478 0.60892 D23 -2.63781 -0.00030 0.01405 -0.00131 0.01277 -2.62504 D24 2.78208 0.00037 0.00744 -0.00181 0.00560 2.78768 D25 -0.45986 0.00010 0.01454 -0.00098 0.01359 -0.44627 D26 -1.41416 -0.00006 0.01132 -0.00603 0.00527 -1.40889 D27 1.62708 -0.00032 0.01843 -0.00520 0.01326 1.64034 D28 1.24375 -0.00069 -0.02257 -0.00230 -0.02490 1.21885 D29 -1.88422 0.00022 -0.03200 0.00540 -0.02663 -1.91085 D30 -0.97003 -0.00049 -0.02329 -0.00043 -0.02367 -0.99370 D31 2.18518 0.00042 -0.03271 0.00727 -0.02540 2.15978 D32 -3.05899 -0.00045 -0.02463 0.00136 -0.02327 -3.08226 D33 0.09623 0.00046 -0.03405 0.00907 -0.02500 0.07122 D34 3.03804 -0.00038 0.00855 -0.00339 0.00513 3.04317 D35 -0.06311 -0.00007 0.00157 0.00117 0.00272 -0.06040 D36 -0.00316 -0.00008 0.00090 -0.00387 -0.00290 -0.00606 D37 -3.10432 0.00024 -0.00608 0.00069 -0.00531 -3.10962 D38 -0.65585 0.00038 -0.01792 0.00676 -0.01120 -0.66704 D39 2.52279 0.00028 -0.01523 0.00306 -0.01220 2.51058 D40 2.37907 0.00015 -0.01047 0.00765 -0.00278 2.37629 D41 -0.72548 0.00005 -0.00777 0.00395 -0.00379 -0.72927 D42 -0.26549 0.00017 -0.00705 0.00332 -0.00370 -0.26919 D43 2.90697 0.00033 -0.00349 0.00050 -0.00296 2.90402 D44 2.91585 0.00047 -0.01388 0.00779 -0.00606 2.90978 D45 -0.19488 0.00064 -0.01032 0.00497 -0.00532 -0.20020 D46 -0.01688 -0.00012 0.00322 -0.00648 -0.00328 -0.02016 D47 -3.07837 -0.00002 0.00442 -0.01116 -0.00674 -3.08512 D48 3.09272 -0.00030 -0.00045 -0.00358 -0.00401 3.08871 D49 0.03122 -0.00021 0.00075 -0.00827 -0.00747 0.02375 D50 3.12850 -0.00118 -0.01870 -0.01865 -0.03734 3.09116 D51 -0.02308 -0.00108 -0.01927 -0.01637 -0.03563 -0.05871 D52 -0.09525 -0.00122 -0.02040 -0.01341 -0.03381 -0.12906 D53 3.03635 -0.00112 -0.02097 -0.01112 -0.03210 3.00426 D54 3.14127 0.00001 -0.00186 -0.00004 -0.00189 3.13938 D55 -0.00297 -0.00015 -0.00397 -0.00157 -0.00552 -0.00849 D56 0.00922 -0.00008 -0.00134 -0.00218 -0.00352 0.00570 D57 -3.13502 -0.00024 -0.00344 -0.00370 -0.00714 3.14102 D58 -3.13500 -0.00003 0.00203 -0.00041 0.00164 -3.13337 D59 -0.01890 -0.00012 0.00075 0.00032 0.00108 -0.01782 D60 -0.00291 0.00007 0.00147 0.00178 0.00326 0.00034 D61 3.11320 -0.00003 0.00019 0.00252 0.00270 3.11589 D62 -0.00698 0.00005 0.00039 0.00113 0.00152 -0.00546 D63 3.13890 -0.00005 -0.00025 -0.00015 -0.00040 3.13850 D64 3.13721 0.00021 0.00244 0.00263 0.00508 -3.14089 D65 -0.00009 0.00011 0.00180 0.00135 0.00316 0.00307 D66 -0.00190 0.00000 0.00048 0.00041 0.00089 -0.00101 D67 -3.13968 -0.00005 -0.00029 -0.00054 -0.00083 -3.14050 D68 3.13537 0.00010 0.00112 0.00170 0.00283 3.13820 D69 -0.00241 0.00005 0.00035 0.00075 0.00111 -0.00130 D70 0.00814 -0.00001 -0.00035 -0.00079 -0.00115 0.00699 D71 -3.13359 -0.00000 -0.00057 -0.00088 -0.00145 -3.13505 D72 -3.13728 0.00003 0.00042 0.00016 0.00058 -3.13670 D73 0.00418 0.00004 0.00020 0.00007 0.00027 0.00445 D74 -0.00572 -0.00002 -0.00065 -0.00034 -0.00100 -0.00671 D75 -3.12241 0.00008 0.00058 -0.00099 -0.00042 -3.12283 D76 3.13601 -0.00003 -0.00044 -0.00026 -0.00069 3.13532 D77 0.01932 0.00007 0.00079 -0.00091 -0.00012 0.01920 D78 -3.09607 0.00001 -0.00009 -0.00112 -0.00122 -3.09729 D79 0.02426 -0.00000 -0.00018 -0.00137 -0.00155 0.02271 D80 0.00936 0.00010 -0.00275 0.00251 -0.00024 0.00912 D81 3.12969 0.00009 -0.00283 0.00225 -0.00058 3.12911 D82 3.09899 -0.00002 0.00047 0.00078 0.00125 3.10024 D83 -0.06959 -0.00014 0.00184 -0.00068 0.00115 -0.06843 D84 -0.00683 -0.00012 0.00305 -0.00278 0.00027 -0.00656 D85 3.10778 -0.00024 0.00442 -0.00425 0.00017 3.10795 D86 -0.00615 -0.00002 0.00074 -0.00074 -0.00000 -0.00615 D87 3.12926 -0.00001 0.00010 -0.00044 -0.00034 3.12891 D88 -3.12659 -0.00001 0.00082 -0.00048 0.00034 -3.12625 D89 0.00881 0.00001 0.00018 -0.00018 -0.00000 0.00881 D90 0.00016 -0.00004 0.00104 -0.00081 0.00023 0.00039 D91 -3.13574 0.00002 -0.00037 0.00058 0.00021 -3.13553 D92 -3.13522 -0.00005 0.00168 -0.00111 0.00057 -3.13465 D93 0.01206 0.00001 0.00027 0.00028 0.00055 0.01261 D94 0.00235 0.00002 -0.00074 0.00054 -0.00020 0.00215 D95 -3.12656 0.00008 -0.00147 0.00140 -0.00007 -3.12663 D96 3.13825 -0.00004 0.00067 -0.00085 -0.00018 3.13807 D97 0.00934 0.00001 -0.00006 0.00001 -0.00005 0.00929 D98 0.00108 0.00006 -0.00134 0.00130 -0.00005 0.00103 D99 -3.11329 0.00018 -0.00272 0.00278 0.00005 -3.11324 D100 3.13005 0.00001 -0.00062 0.00045 -0.00017 3.12987 D101 0.01568 0.00013 -0.00200 0.00192 -0.00007 0.01560 D102 3.12022 -0.00048 0.00704 -0.00310 0.00393 3.12416 D103 -0.00811 0.00041 -0.00217 0.00441 0.00225 -0.00586 D104 -3.14017 0.00002 0.00327 0.00117 0.00444 -3.13573 D105 -1.05051 -0.00009 0.00356 0.00115 0.00471 -1.04580 D106 1.05307 0.00009 0.00355 0.00100 0.00455 1.05762 D107 -3.03942 -0.00074 -0.00094 -0.00138 -0.00232 -3.04174 D108 0.08347 0.00081 -0.00587 0.00541 -0.00045 0.08302 D109 -3.09263 -0.00006 0.00615 -0.00074 0.00541 -3.08722 D110 -0.99979 -0.00014 0.00647 -0.00059 0.00588 -0.99391 D111 1.10720 0.00002 0.00650 -0.00096 0.00554 1.11274 Item Value Threshold Converged? Maximum Force 0.003129 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.137951 0.001800 NO RMS Displacement 0.030776 0.001200 NO Predicted change in Energy=-1.039757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079421 -0.226228 -0.147816 2 6 0 -0.019538 0.128450 1.373492 3 6 0 1.312258 -0.044726 2.101750 4 6 0 2.417877 0.259210 1.381914 5 1 0 3.390659 0.247037 1.866547 6 6 0 2.367305 0.648957 -0.008093 7 6 0 1.278994 0.459763 -0.796354 8 6 0 1.231918 0.787521 -2.231180 9 6 0 2.285920 1.475493 -2.872984 10 6 0 2.238540 1.780427 -4.227501 11 6 0 1.137504 1.405040 -5.002048 12 6 0 0.088541 0.719060 -4.394717 13 6 0 0.132325 0.418953 -3.033673 14 1 0 -0.697767 -0.132077 -2.605645 15 1 0 -0.775390 0.411840 -4.979548 16 1 0 1.102227 1.643418 -6.062035 17 1 0 3.069530 2.313976 -4.683176 18 1 0 3.158216 1.785225 -2.306922 19 1 0 3.271241 1.086468 -0.421486 20 6 0 1.382080 -0.401167 3.527012 21 6 0 0.469745 0.123946 4.463140 22 6 0 0.578558 -0.180038 5.817593 23 6 0 1.596646 -1.021897 6.270585 24 6 0 2.504251 -1.555688 5.355524 25 6 0 2.398440 -1.249918 3.999926 26 1 0 3.091968 -1.689611 3.289121 27 1 0 3.292419 -2.223476 5.695654 28 1 0 1.677515 -1.263277 7.327651 29 1 0 -0.130011 0.246239 6.524107 30 1 0 -0.319839 0.792162 4.130470 31 6 0 -1.177385 -0.648822 1.983638 32 8 0 -1.204731 -1.845799 2.163427 33 8 0 -2.205605 0.174558 2.296589 34 6 0 -3.358172 -0.474604 2.860212 35 1 0 -4.082507 0.320265 3.044873 36 1 0 -3.762108 -1.211122 2.159297 37 1 0 -3.092107 -0.980497 3.793062 38 1 0 -0.283087 1.195986 1.406093 39 6 0 0.132084 -1.743800 -0.399748 40 8 0 1.091191 -2.456926 -0.223967 41 8 0 -1.071136 -2.186836 -0.833701 42 6 0 -1.178350 -3.611056 -0.979356 43 1 0 -2.175116 -3.793399 -1.384892 44 1 0 -0.408219 -3.986391 -1.659790 45 1 0 -1.065586 -4.093038 -0.003796 46 1 0 -0.848834 0.139631 -0.591170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565237 0.000000 3 C 2.571649 1.527753 0.000000 4 C 2.836212 2.440934 1.353859 0.000000 5 H 3.904604 3.447696 2.111918 1.086886 0.000000 6 C 2.453545 2.806550 2.458813 1.444500 2.173262 7 C 1.526487 2.550331 2.941875 2.466197 3.405206 8 C 2.587730 3.872232 4.412865 3.839278 4.663009 9 C 3.897568 5.016196 5.292170 4.427292 5.019233 10 C 5.033120 6.260916 6.651963 5.814792 6.388747 11 C 5.229163 6.604237 7.252332 6.611146 7.320879 12 C 4.350842 5.799374 6.654693 6.245537 7.094380 13 C 2.957572 4.419339 5.289595 4.974603 5.887143 14 H 2.579498 4.044922 5.119316 5.075526 6.071199 15 H 4.948078 6.404119 7.396723 7.119582 8.015743 16 H 6.286470 7.670759 8.339145 7.685007 8.369541 17 H 5.996907 7.141575 7.395046 6.436772 6.875626 18 H 4.264583 5.136971 5.117878 4.060091 4.453975 19 H 3.462049 3.868975 3.388795 2.159823 2.440082 20 C 3.902804 2.623485 1.470815 2.471926 2.685462 21 C 4.640677 3.128153 2.512855 3.647940 3.910139 22 C 5.986432 4.494765 3.790001 4.821958 4.868374 23 C 6.643112 5.283642 4.291261 5.120035 4.921812 24 C 6.159059 5.006237 3.780330 4.369312 4.025977 25 C 4.861024 3.826835 2.497068 3.021892 2.788670 26 H 4.798902 4.081231 2.698678 2.808868 2.421475 27 H 6.961214 5.931416 4.645873 5.053406 4.557977 28 H 7.714401 6.345779 5.378506 6.182063 5.919423 29 H 6.691908 5.153146 4.660691 5.738820 5.838491 30 H 4.415909 2.851600 2.734927 3.915825 4.380673 31 C 2.510227 1.522182 2.564606 3.756661 4.656533 32 O 3.100629 2.434408 3.095627 4.262055 5.058232 33 O 3.370027 2.373420 3.530072 4.713850 5.613231 34 C 4.574601 3.704118 4.751103 6.007212 6.859655 35 H 5.273857 4.397503 5.488733 6.710004 7.565846 36 H 4.588042 4.052008 5.207013 6.399876 7.305751 37 H 5.114492 4.065066 4.809848 6.140882 6.873468 38 H 2.137460 1.100070 2.137389 2.858905 3.822163 39 C 1.539242 2.583155 3.246099 3.522955 4.440477 40 O 2.450610 3.235701 3.358056 3.422914 4.119371 41 O 2.374490 3.367211 4.345812 4.802635 5.755232 42 C 3.705470 4.567564 5.330577 5.786830 6.622680 43 H 4.397499 5.257005 6.194433 6.721193 7.607551 44 H 4.081995 5.126772 5.713663 5.938342 6.692417 45 H 4.035344 4.562028 5.145512 5.744281 6.495580 46 H 1.091821 2.132547 3.457764 3.818214 4.901552 6 7 8 9 10 6 C 0.000000 7 C 1.357045 0.000000 8 C 2.500083 1.472538 0.000000 9 C 2.982848 2.521507 1.412847 0.000000 10 C 4.370378 3.799691 2.446313 1.389225 0.000000 11 C 5.198428 4.312937 2.840414 2.420070 1.397540 12 C 4.943698 3.799030 2.448038 2.777830 2.403531 13 C 3.768576 2.514381 1.410299 2.404178 2.777586 14 H 4.092915 2.744338 2.170154 3.399726 3.861346 15 H 5.886265 4.660676 3.424025 3.865306 3.394463 16 H 6.264151 5.399970 3.927445 3.405785 2.162289 17 H 5.012166 4.663852 3.423327 2.143337 1.087593 18 H 2.683516 2.751389 2.170662 1.085016 2.129425 19 H 1.086006 2.121870 2.742845 2.670588 4.004223 20 C 3.817119 4.409458 5.881522 6.730433 8.100948 21 C 4.885519 5.331973 6.770167 7.677492 9.022185 22 C 6.150241 6.681635 8.133007 9.010105 10.368359 23 C 6.542742 7.227576 8.699830 9.503521 10.884616 24 C 5.800655 6.588543 8.041613 8.771776 10.150598 25 C 4.435191 5.213490 6.658725 7.394418 8.769214 26 H 4.106782 4.959616 6.330063 6.974176 8.322807 27 H 6.452863 7.307519 8.726195 9.387064 10.752252 28 H 7.612201 8.314274 9.786501 10.579413 11.962460 29 H 7.004885 7.457884 8.877099 9.780240 11.115793 30 H 4.936492 5.190410 6.548173 7.503685 8.796457 31 C 4.268026 3.871836 5.062856 6.331980 7.493200 32 O 4.868136 4.499424 5.673113 6.970012 8.114777 33 O 5.142773 4.667983 5.717778 6.970704 8.055619 34 C 6.501589 5.978866 6.970235 8.278176 9.308278 35 H 7.143439 6.596983 7.503212 8.769974 9.745520 36 H 6.762187 6.077865 6.943426 8.313868 9.260040 37 H 6.849020 6.499509 7.623292 8.910176 10.018380 38 H 3.053480 2.798731 3.961293 4.998842 6.199803 39 C 3.297710 2.515629 3.312305 4.595623 5.613290 40 O 3.364755 2.978250 3.817741 4.889641 5.941368 41 O 4.532794 3.539632 4.012955 5.370396 6.181506 42 C 5.626965 4.758529 5.169521 6.438943 7.161961 43 H 6.501052 5.510593 5.771387 7.062328 7.656913 44 H 5.649609 4.833270 5.080037 6.209863 6.845047 45 H 5.854167 5.182008 5.836063 7.104462 7.953272 46 H 3.308012 2.161536 2.727439 4.100961 5.044502 11 12 13 14 15 11 C 0.000000 12 C 1.392747 0.000000 13 C 2.420177 1.394426 0.000000 14 H 3.387285 2.131547 1.084387 0.000000 15 H 2.155485 1.087560 2.147191 2.436655 0.000000 16 H 1.087033 2.159154 3.407492 4.282405 2.492791 17 H 2.158835 3.393120 3.865119 4.948923 4.299926 18 H 3.389915 3.862448 3.398659 4.316699 4.949987 19 H 5.063188 5.104031 4.137860 4.691313 6.132395 20 C 8.721644 8.104440 6.728824 6.481331 8.813468 21 C 9.574805 8.886007 7.510199 7.169125 9.528778 22 C 10.949407 10.263517 8.882726 8.519521 10.897786 23 C 11.540065 10.911187 9.528353 9.211057 11.586529 24 C 10.858784 10.299385 8.938896 8.698263 11.020024 25 C 9.469652 8.926508 7.575746 7.380354 9.667761 26 H 9.063127 8.594396 7.292685 7.178876 9.367147 27 H 11.500027 10.988128 9.652449 9.444951 11.723989 28 H 12.626679 11.994517 10.610116 10.275794 12.660566 29 H 11.653397 10.931242 9.562939 9.155208 11.522935 30 H 9.268352 8.535276 7.188093 6.809720 9.129327 31 C 7.640476 6.645079 5.294232 4.643121 7.054967 32 O 8.209632 7.159631 5.824661 5.092927 7.503557 33 O 8.121611 7.094587 5.825576 5.138044 7.419164 34 C 9.249828 8.120263 6.907959 6.088569 8.301711 35 H 9.652886 8.538395 7.397518 6.602230 8.679675 36 H 9.062857 7.842717 6.692585 5.767079 7.906808 37 H 10.046609 8.946773 7.678524 6.884484 9.179568 38 H 6.567043 5.832235 4.526352 4.246145 6.452415 39 C 5.666324 4.693330 3.408087 2.855220 5.142457 40 O 6.143858 5.337354 4.133346 3.778582 5.859138 41 O 5.929147 4.740244 3.616397 2.738836 4.901901 42 C 6.834213 5.658588 4.709465 3.870281 5.687496 43 H 7.147100 5.877539 5.078057 4.132563 5.706559 44 H 6.528972 5.465150 4.646159 3.979223 5.522685 45 H 7.750161 6.615776 5.565358 4.753328 6.718352 46 H 5.000264 3.959972 2.646982 2.038321 4.397426 16 17 18 19 20 16 H 0.000000 17 H 2.494229 0.000000 18 H 4.283465 2.435986 0.000000 19 H 6.068822 4.439535 2.013928 0.000000 20 C 9.808591 8.810601 6.478407 4.623053 0.000000 21 C 10.653081 9.757573 7.471377 5.712652 1.408699 22 C 12.030161 11.076606 8.747836 6.912357 2.437479 23 C 12.627030 11.544797 9.159261 7.213410 2.821088 24 C 11.939874 10.773548 8.384655 6.398679 2.436317 25 C 10.549627 9.409993 7.040291 5.076354 1.406063 26 H 10.124834 8.921140 6.587456 4.637602 2.154159 27 H 12.569529 11.329531 8.951476 6.955256 3.416609 28 H 13.713626 12.609299 10.213268 8.252902 3.908373 29 H 12.723265 11.837052 9.548193 7.779187 3.418791 30 H 10.326377 9.564732 7.383973 5.805409 2.164422 31 C 8.670862 8.441615 6.567414 5.346599 2.999033 32 O 9.227943 9.080144 7.225211 5.942583 3.261582 33 O 9.108561 9.006735 7.249630 6.181857 3.836259 34 C 10.197435 10.295351 8.617971 7.560133 4.787484 35 H 10.562575 10.716776 9.122275 8.165802 5.533049 36 H 9.969978 10.291600 8.764479 7.836284 5.384174 37 H 11.027253 10.984805 9.161090 7.907399 4.519376 38 H 7.608694 7.040536 5.096690 3.998160 3.134003 39 C 6.669026 6.591046 5.024819 4.226723 4.334120 40 O 7.134142 6.823480 5.158211 4.165005 4.287261 41 O 6.835922 7.226402 5.986240 5.453501 5.312504 42 C 7.657948 8.177334 7.048978 6.494368 6.096437 43 H 7.885152 8.699713 7.772748 7.375910 6.948934 44 H 7.304516 7.805782 6.815408 6.387935 6.554534 45 H 8.620244 8.946822 7.595978 6.768295 5.664590 46 H 5.999864 6.068432 4.659210 4.230876 4.714750 21 22 23 24 25 21 C 0.000000 22 C 1.392404 0.000000 23 C 2.418619 1.396580 0.000000 24 C 2.785091 2.411269 1.394997 0.000000 25 C 2.412867 2.785772 2.418834 1.393677 0.000000 26 H 3.397553 3.871591 3.401611 2.152526 1.086074 27 H 3.872592 3.399346 2.156381 1.087584 2.150002 28 H 3.404191 2.159026 1.087287 2.158306 3.404947 29 H 2.149941 1.087632 2.157264 3.398803 3.873375 30 H 1.086566 2.144451 3.397620 3.871516 3.402377 31 C 3.075409 4.242912 5.119800 5.074097 4.148886 32 O 3.460122 4.394065 5.039373 4.902060 4.087865 33 O 3.442965 4.502751 5.628612 5.876528 5.111528 34 C 4.192922 4.932617 6.039901 6.462455 5.919345 35 H 4.772109 5.446448 6.667788 7.227979 6.736488 36 H 4.999868 5.769544 6.756829 7.042857 6.429756 37 H 3.788878 4.267698 5.303230 5.838781 5.501044 38 H 3.325893 4.700766 5.667071 5.562280 4.461054 39 C 5.220169 6.426509 6.867273 6.227818 4.973673 40 O 5.386656 6.476686 6.670382 5.825777 4.583344 41 O 5.980849 7.140619 7.677567 7.175531 6.023266 42 C 6.803471 7.813906 8.183275 7.610308 6.569753 43 H 7.519332 8.515567 8.972945 8.505118 7.508860 44 H 7.426706 8.448272 8.700492 7.975301 6.884621 45 H 6.331959 7.204398 7.475777 6.921285 6.009376 46 H 5.223500 6.573574 7.376531 7.034235 5.792564 26 27 28 29 30 26 H 0.000000 27 H 2.473175 0.000000 28 H 4.300252 2.488636 0.000000 29 H 4.959214 4.301029 2.488267 0.000000 30 H 4.302034 4.959060 4.293742 2.462431 0.000000 31 C 4.584202 6.019780 6.089868 4.744891 2.724098 32 O 4.444458 5.730936 5.942717 4.954511 3.407511 33 O 5.703028 6.894381 6.515949 4.710111 2.701976 34 C 6.577577 7.438323 6.777770 4.936068 3.528417 35 H 7.454687 8.239344 7.350350 5.266192 3.944475 36 H 6.963032 7.955943 7.503606 5.862388 4.443859 37 H 6.244965 6.776949 5.943281 4.211592 3.307815 38 H 4.823221 6.548076 6.704983 5.207641 2.754388 39 C 4.729863 6.882713 7.895060 7.208933 5.211354 40 O 4.115053 6.319954 7.667823 7.371224 5.613261 41 O 5.880165 7.853308 8.661162 7.806594 5.837968 42 C 6.336203 8.152847 9.092547 8.501747 6.799683 43 H 7.349455 9.082551 9.856607 9.113364 7.408687 44 H 6.482147 8.420520 9.619758 9.217848 7.507962 45 H 5.822802 7.414257 8.323597 7.894184 6.443095 46 H 5.825179 7.890400 8.429610 7.152289 4.795782 31 32 33 34 35 31 C 0.000000 32 O 1.210713 0.000000 33 O 1.353931 2.258611 0.000000 34 C 2.356814 2.646318 1.437878 0.000000 35 H 3.241155 3.708150 2.025814 1.091135 0.000000 36 H 2.651005 2.634959 2.088458 1.094031 1.797789 37 H 2.655219 2.639440 2.087934 1.094042 1.797960 38 H 2.129940 3.267329 2.352100 3.789655 4.229431 39 C 2.931589 2.892637 4.051558 4.941669 5.821388 40 O 3.645435 3.368143 4.913937 5.765293 6.720511 41 O 3.211569 3.019426 4.081901 4.669826 5.513370 42 C 4.189768 3.604707 5.110571 5.415833 6.331179 43 H 4.714957 4.162375 5.412847 5.516787 6.339022 44 H 5.000554 4.453488 6.016396 6.439355 7.360810 45 H 3.978067 3.125108 4.980340 5.152821 6.154140 46 H 2.712792 3.414148 3.190799 4.311161 4.869300 36 37 38 39 40 36 H 0.000000 37 H 1.780807 0.000000 38 H 4.297100 4.280805 0.000000 39 C 4.690116 5.343940 3.475020 0.000000 40 O 5.548557 5.984676 4.229598 1.208030 0.000000 41 O 4.141423 5.191003 4.132938 1.353638 2.262827 42 C 4.720872 5.775662 5.440543 2.353685 2.655833 43 H 4.663473 5.963598 6.021904 3.239527 3.715194 44 H 5.791037 6.780283 6.022650 2.628469 2.578582 45 H 4.500627 5.311387 5.529364 2.666480 2.716068 46 H 4.228093 5.050589 2.329166 2.132171 3.262000 41 42 43 44 45 41 O 0.000000 42 C 1.435658 0.000000 43 H 2.025741 1.091444 0.000000 44 H 2.088128 1.094061 1.798537 0.000000 45 H 2.079034 1.093956 1.796738 1.784887 0.000000 46 H 2.349614 3.785092 4.225842 4.284874 4.278724 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.864601 0.368716 -0.219105 2 6 0 0.574377 0.126007 -0.785145 3 6 0 1.250408 -1.092994 -0.159806 4 6 0 0.431227 -2.128587 0.139233 5 1 0 0.858527 -3.060463 0.500263 6 6 0 -1.000869 -2.074616 -0.041787 7 6 0 -1.685409 -0.918255 -0.231005 8 6 0 -3.150922 -0.836357 -0.349041 9 6 0 -3.957775 -1.993604 -0.425882 10 6 0 -5.340324 -1.911786 -0.534565 11 6 0 -5.978169 -0.668659 -0.564694 12 6 0 -5.205823 0.487420 -0.482794 13 6 0 -3.817511 0.406056 -0.380849 14 1 0 -3.256585 1.330704 -0.301579 15 1 0 -5.681561 1.465286 -0.498226 16 1 0 -7.060143 -0.606153 -0.648752 17 1 0 -5.925424 -2.826649 -0.594071 18 1 0 -3.501371 -2.977770 -0.406566 19 1 0 -1.531462 -3.020767 0.009981 20 6 0 2.710330 -1.182398 -0.005110 21 6 0 3.587082 -0.690234 -0.991778 22 6 0 4.966161 -0.827874 -0.857663 23 6 0 5.504963 -1.453868 0.268506 24 6 0 4.650689 -1.940745 1.258043 25 6 0 3.270015 -1.806412 1.123771 26 1 0 2.611413 -2.163892 1.909905 27 1 0 5.060234 -2.417446 2.145662 28 1 0 6.582186 -1.555919 0.375141 29 1 0 5.623682 -0.450754 -1.637657 30 1 0 3.184873 -0.213342 -1.881399 31 6 0 1.371188 1.417730 -0.668607 32 8 0 1.758591 1.915207 0.364961 33 8 0 1.589222 1.967150 -1.886692 34 6 0 2.317626 3.206831 -1.876062 35 1 0 2.398478 3.509444 -2.921273 36 1 0 1.778516 3.961175 -1.295348 37 1 0 3.309177 3.062122 -1.436958 38 1 0 0.433763 -0.081353 -1.856304 39 6 0 -0.849858 0.979113 1.193858 40 8 0 -0.602995 0.386926 2.217434 41 8 0 -1.135620 2.300899 1.134196 42 6 0 -1.024265 3.004034 2.380918 43 1 0 -1.338539 4.028305 2.172713 44 1 0 -1.668295 2.547126 3.138169 45 1 0 0.013187 2.982575 2.727288 46 1 0 -1.315479 1.109201 -0.882781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3589032 0.1299658 0.1137199 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.1606727536 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.31D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002442 0.000075 0.000852 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27136593 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040089 0.001320166 -0.001353473 2 6 0.000284447 0.001476634 -0.001655624 3 6 0.000196026 -0.000408314 -0.005267650 4 6 -0.000014309 -0.001890513 0.003357184 5 1 -0.000207370 0.000903473 0.000146668 6 6 0.000244959 0.000458297 -0.003891956 7 6 0.000921969 -0.000559435 0.005046862 8 6 -0.000164570 0.000716245 -0.003891185 9 6 0.000032483 0.000550106 0.000819545 10 6 0.000670639 0.000184123 -0.000333714 11 6 -0.000115445 0.000117632 -0.000717993 12 6 -0.000532740 -0.000092384 -0.000520269 13 6 -0.000095525 -0.000793981 0.000629031 14 1 0.000134047 -0.000193355 0.000001036 15 1 0.000369116 0.000125389 0.000234274 16 1 -0.000000691 -0.000055650 0.000388132 17 1 -0.000374934 -0.000172808 0.000164005 18 1 -0.000352827 0.000248836 0.000244040 19 1 0.000172771 -0.000927012 0.000079384 20 6 -0.000450933 0.000333788 0.003694021 21 6 -0.000342173 -0.000064496 -0.001142967 22 6 0.000148084 -0.000233095 0.000955181 23 6 -0.000569221 0.000266378 0.001182583 24 6 0.000836839 -0.000467209 -0.000569590 25 6 0.000721702 -0.000035127 0.000157828 26 1 -0.000317367 -0.000249953 -0.000038086 27 1 -0.000294805 0.000306956 -0.000198700 28 1 -0.000036464 0.000064159 -0.000407401 29 1 0.000199629 -0.000129614 -0.000383668 30 1 -0.000085262 -0.000006066 0.000019247 31 6 -0.000228047 -0.000347141 0.003527944 32 8 -0.000095971 -0.000014547 -0.001217028 33 8 0.000282828 0.000285076 -0.000819222 34 6 -0.000594043 -0.000832444 0.000290410 35 1 0.000477981 -0.000332239 -0.000193471 36 1 0.000131753 0.000485209 0.000437848 37 1 -0.000139368 0.000332278 -0.000512592 38 1 -0.000564725 -0.000791808 0.000069118 39 6 -0.000383544 -0.000801594 0.004843884 40 8 -0.000023264 0.000954653 -0.002139240 41 8 -0.000166550 0.001359074 -0.000948031 42 6 0.000499066 -0.001866244 -0.000068167 43 1 0.000496537 0.000301595 0.000151736 44 1 -0.000688770 0.000089467 0.000406182 45 1 -0.000003270 0.000372541 -0.000559382 46 1 -0.000018778 0.000012953 -0.000016735 ------------------------------------------------------------------- Cartesian Forces: Max 0.005267650 RMS 0.001179943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003210551 RMS 0.000512083 Search for a local minimum. Step number 13 out of a maximum of 249 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 11 12 13 DE= -1.37D-04 DEPred=-1.04D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.4000D+00 3.3634D-01 Trust test= 1.32D+00 RLast= 1.12D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00011 0.00423 0.00566 0.00691 0.00999 Eigenvalues --- 0.01524 0.01527 0.01808 0.01851 0.02022 Eigenvalues --- 0.02163 0.02244 0.02515 0.02661 0.02692 Eigenvalues --- 0.02700 0.02749 0.02755 0.02772 0.02775 Eigenvalues --- 0.02791 0.02828 0.02829 0.02832 0.02868 Eigenvalues --- 0.02870 0.02875 0.02878 0.02889 0.02890 Eigenvalues --- 0.02906 0.02907 0.02981 0.03811 0.04548 Eigenvalues --- 0.04641 0.05050 0.05590 0.05992 0.06208 Eigenvalues --- 0.07075 0.10313 0.10349 0.10743 0.10758 Eigenvalues --- 0.13109 0.15458 0.15708 0.15905 0.15982 Eigenvalues --- 0.15993 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16028 0.16079 0.16145 0.16290 0.18021 Eigenvalues --- 0.20191 0.21513 0.21991 0.22005 0.22009 Eigenvalues --- 0.22015 0.22650 0.23104 0.23554 0.24796 Eigenvalues --- 0.24916 0.24951 0.24982 0.24998 0.25028 Eigenvalues --- 0.25144 0.25899 0.26574 0.28629 0.28976 Eigenvalues --- 0.29086 0.30599 0.31658 0.31758 0.31923 Eigenvalues --- 0.31944 0.32015 0.32035 0.32066 0.32287 Eigenvalues --- 0.32911 0.33119 0.33130 0.33165 0.33190 Eigenvalues --- 0.33228 0.33357 0.33591 0.33665 0.33697 Eigenvalues --- 0.33751 0.34081 0.35709 0.41397 0.43584 Eigenvalues --- 0.43759 0.48006 0.49738 0.50007 0.50134 Eigenvalues --- 0.50610 0.51995 0.52097 0.52287 0.52822 Eigenvalues --- 0.54710 0.54840 0.55303 0.56320 0.56357 Eigenvalues --- 0.56546 0.57053 0.57416 0.58651 0.67777 Eigenvalues --- 0.99128 0.99285 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-1.61587867D-03. RFO-DIIS uses 5 points instead of 6 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 1.17884 0.00000 2.38892 0.79844 RFO-DIIS coefs: -1.36620 Iteration 1 RMS(Cart)= 0.14777008 RMS(Int)= 0.00552849 Iteration 2 RMS(Cart)= 0.01051034 RMS(Int)= 0.00015756 Iteration 3 RMS(Cart)= 0.00005765 RMS(Int)= 0.00015569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95787 -0.00094 0.00072 0.00229 0.00276 2.96062 R2 2.88464 -0.00010 -0.00506 -0.00105 -0.00615 2.87849 R3 2.90875 -0.00069 0.00141 0.00031 0.00172 2.91047 R4 2.06324 0.00003 -0.00590 0.00694 0.00104 2.06429 R5 2.88704 -0.00053 -0.01233 0.00952 -0.00296 2.88408 R6 2.87651 0.00095 0.00812 -0.00157 0.00655 2.88306 R7 2.07883 -0.00063 0.00075 -0.00179 -0.00104 2.07779 R8 2.55842 -0.00084 -0.00178 0.00029 -0.00140 2.55702 R9 2.77944 0.00321 0.01229 -0.00027 0.01202 2.79146 R10 2.05392 -0.00013 -0.00059 -0.00014 -0.00072 2.05319 R11 2.72971 0.00250 0.00893 -0.00193 0.00723 2.73694 R12 2.56444 -0.00069 -0.00634 0.00205 -0.00410 2.56034 R13 2.05225 -0.00026 0.00102 -0.00243 -0.00141 2.05084 R14 2.78269 0.00306 0.01977 -0.00857 0.01119 2.79388 R15 2.66989 -0.00029 -0.00473 0.00272 -0.00201 2.66789 R16 2.66508 -0.00005 -0.00275 -0.00140 -0.00414 2.66094 R17 2.62526 0.00035 -0.00085 0.00190 0.00105 2.62630 R18 2.05038 -0.00009 0.00135 -0.00212 -0.00077 2.04961 R19 2.64097 0.00046 -0.00138 0.00183 0.00044 2.64141 R20 2.05525 -0.00044 -0.00029 -0.00056 -0.00086 2.05440 R21 2.63191 0.00035 -0.00246 0.00310 0.00064 2.63255 R22 2.05419 -0.00039 -0.00002 -0.00071 -0.00073 2.05347 R23 2.63508 0.00044 0.00087 -0.00005 0.00083 2.63591 R24 2.05519 -0.00045 -0.00015 -0.00073 -0.00088 2.05431 R25 2.04919 -0.00000 -0.00412 0.00620 0.00208 2.05127 R26 2.66206 -0.00031 -0.00779 0.00493 -0.00285 2.65920 R27 2.65707 0.00039 -0.00170 0.00282 0.00112 2.65819 R28 2.63126 0.00079 0.00192 0.00046 0.00238 2.63364 R29 2.05331 0.00005 0.00216 -0.00229 -0.00013 2.05319 R30 2.63915 -0.00003 -0.00393 0.00204 -0.00189 2.63726 R31 2.05533 -0.00043 -0.00007 -0.00072 -0.00079 2.05453 R32 2.63616 0.00086 0.00209 0.00033 0.00242 2.63858 R33 2.05467 -0.00041 -0.00021 -0.00068 -0.00089 2.05378 R34 2.63367 -0.00016 -0.00314 0.00132 -0.00182 2.63185 R35 2.05524 -0.00046 -0.00013 -0.00075 -0.00087 2.05436 R36 2.05238 -0.00008 0.00075 -0.00083 -0.00008 2.05230 R37 2.28792 -0.00016 -0.00122 0.00040 -0.00082 2.28709 R38 2.55856 -0.00034 -0.00327 0.00158 -0.00169 2.55687 R39 2.71720 0.00026 0.00172 -0.00055 0.00116 2.71836 R40 2.06195 -0.00059 0.00014 -0.00121 -0.00107 2.06088 R41 2.06742 -0.00066 -0.00022 -0.00109 -0.00131 2.06611 R42 2.06744 -0.00062 -0.00131 -0.00038 -0.00169 2.06575 R43 2.28285 -0.00089 -0.00136 0.00044 -0.00092 2.28193 R44 2.55800 0.00012 0.00027 0.00060 0.00087 2.55888 R45 2.71300 0.00108 0.00591 -0.00138 0.00453 2.71753 R46 2.06253 -0.00056 0.00005 -0.00118 -0.00113 2.06140 R47 2.06747 -0.00077 -0.00109 -0.00061 -0.00170 2.06577 R48 2.06728 -0.00066 -0.00136 -0.00051 -0.00187 2.06541 A1 1.93991 0.00028 0.02199 -0.00953 0.01165 1.95156 A2 1.96562 -0.00031 -0.00951 0.00398 -0.00527 1.96036 A3 1.83899 -0.00020 -0.01809 0.02307 0.00527 1.84426 A4 1.92478 -0.00023 -0.01066 0.00043 -0.00988 1.91490 A5 1.92304 0.00026 0.02647 -0.02034 0.00604 1.92908 A6 1.86816 0.00021 -0.01051 0.00289 -0.00770 1.86046 A7 1.96331 -0.00029 0.00726 0.00018 0.00643 1.96973 A8 1.89861 0.00064 -0.00981 0.00746 -0.00181 1.89680 A9 1.83780 -0.00002 -0.00049 0.00535 0.00482 1.84263 A10 1.99778 -0.00047 0.00325 -0.01254 -0.00898 1.98880 A11 1.88044 0.00038 -0.00114 0.00527 0.00415 1.88459 A12 1.87697 -0.00021 0.00078 -0.00458 -0.00390 1.87307 A13 2.01861 0.00092 0.01343 0.00309 0.01594 2.03456 A14 2.13031 -0.00069 -0.00781 -0.00195 -0.00926 2.12105 A15 2.13041 -0.00025 -0.01253 0.00248 -0.00956 2.12086 A16 2.08440 0.00031 0.00079 0.00005 0.00085 2.08525 A17 2.14554 -0.00054 0.00055 0.00027 0.00029 2.14583 A18 2.05265 0.00022 -0.00243 -0.00018 -0.00261 2.05004 A19 2.15246 -0.00085 0.00228 -0.00611 -0.00415 2.14831 A20 2.03292 0.00018 -0.00466 0.00478 0.00014 2.03306 A21 2.09737 0.00066 0.00280 0.00156 0.00439 2.10177 A22 2.03319 0.00058 0.00313 0.00820 0.01096 2.04415 A23 2.08160 -0.00056 0.01912 -0.03144 -0.01199 2.06961 A24 2.16590 -0.00003 -0.02521 0.02549 0.00061 2.16651 A25 2.12605 -0.00042 -0.02639 0.02747 0.00106 2.12712 A26 2.11906 -0.00017 0.02930 -0.03560 -0.00633 2.11273 A27 2.03804 0.00059 -0.00293 0.00820 0.00529 2.04333 A28 2.12275 -0.00021 0.00322 -0.00584 -0.00260 2.12015 A29 2.09644 -0.00014 -0.00355 0.00192 -0.00162 2.09481 A30 2.06398 0.00035 0.00036 0.00384 0.00421 2.06819 A31 2.10399 -0.00007 -0.00080 -0.00024 -0.00104 2.10295 A32 2.08304 0.00007 0.00125 -0.00003 0.00123 2.08427 A33 2.09616 -0.00000 -0.00050 0.00028 -0.00020 2.09595 A34 2.07601 0.00003 -0.00111 0.00255 0.00144 2.07745 A35 2.10261 -0.00002 0.00065 -0.00129 -0.00063 2.10198 A36 2.10457 -0.00002 0.00043 -0.00125 -0.00082 2.10375 A37 2.10364 -0.00004 -0.00028 -0.00041 -0.00068 2.10296 A38 2.09779 0.00001 -0.00083 0.00092 0.00009 2.09788 A39 2.08176 0.00003 0.00110 -0.00051 0.00059 2.08235 A40 2.12191 -0.00031 0.00176 -0.00418 -0.00242 2.11949 A41 2.10023 0.00009 0.01151 -0.01262 -0.00114 2.09908 A42 2.06076 0.00021 -0.01298 0.01682 0.00381 2.06457 A43 2.12101 0.00014 -0.00129 0.00315 0.00187 2.12288 A44 2.10194 -0.00036 -0.00020 -0.00130 -0.00149 2.10045 A45 2.05969 0.00023 0.00120 -0.00165 -0.00045 2.05924 A46 2.11114 -0.00022 0.00013 -0.00038 -0.00025 2.11089 A47 2.09026 0.00016 0.00537 -0.00163 0.00375 2.09401 A48 2.08159 0.00006 -0.00547 0.00195 -0.00351 2.07808 A49 2.09912 0.00018 -0.00014 0.00132 0.00118 2.10030 A50 2.08910 -0.00023 -0.00125 -0.00088 -0.00213 2.08697 A51 2.09494 0.00005 0.00141 -0.00046 0.00096 2.09590 A52 2.08539 -0.00020 -0.00074 -0.00070 -0.00144 2.08395 A53 2.09831 0.00011 0.00104 0.00016 0.00120 2.09951 A54 2.09947 0.00009 -0.00030 0.00054 0.00024 2.09971 A55 2.09982 -0.00000 -0.00061 0.00063 0.00002 2.09984 A56 2.09590 0.00007 -0.00095 0.00088 -0.00007 2.09583 A57 2.08740 -0.00006 0.00156 -0.00151 0.00004 2.08744 A58 2.11118 0.00002 0.00012 0.00079 0.00090 2.11208 A59 2.07812 -0.00007 0.00024 0.00014 0.00038 2.07849 A60 2.09357 0.00005 -0.00047 -0.00095 -0.00142 2.09215 A61 2.19142 -0.00039 0.00052 -0.00153 -0.00099 2.19042 A62 1.93883 -0.00010 -0.00566 0.00169 -0.00396 1.93487 A63 2.15288 0.00048 0.00440 -0.00009 0.00433 2.15720 A64 2.00952 -0.00021 -0.00073 0.00038 -0.00035 2.00918 A65 1.84374 -0.00030 0.00062 -0.00170 -0.00108 1.84266 A66 1.92704 0.00019 -0.00453 0.00177 -0.00276 1.92428 A67 1.92629 0.00001 0.00185 -0.00062 0.00123 1.92752 A68 1.93237 -0.00003 -0.00160 0.00100 -0.00060 1.93177 A69 1.93263 0.00007 0.00011 0.00047 0.00058 1.93322 A70 1.90156 0.00006 0.00337 -0.00089 0.00248 1.90404 A71 2.19612 -0.00014 0.00486 -0.00240 0.00209 2.19821 A72 1.92276 0.00010 -0.00587 0.00557 -0.00068 1.92209 A73 2.16417 0.00007 0.00210 -0.00303 -0.00130 2.16286 A74 2.00820 -0.00041 -0.00090 -0.00098 -0.00188 2.00632 A75 1.84588 -0.00039 -0.00189 -0.00108 -0.00296 1.84292 A76 1.92929 0.00040 -0.00321 0.00263 -0.00058 1.92871 A77 1.91655 -0.00012 0.00072 -0.00005 0.00066 1.91721 A78 1.93313 -0.00007 -0.00196 0.00114 -0.00082 1.93231 A79 1.93037 0.00016 0.00013 0.00091 0.00105 1.93142 A80 1.90807 0.00001 0.00589 -0.00339 0.00249 1.91056 D1 -0.84867 0.00016 0.05711 -0.00298 0.05421 -0.79446 D2 -3.08086 0.00050 0.05509 0.00753 0.06265 -3.01821 D3 1.19468 0.00046 0.05891 0.00667 0.06556 1.26024 D4 1.32117 -0.00016 0.05282 -0.00674 0.04611 1.36728 D5 -0.91102 0.00017 0.05080 0.00377 0.05455 -0.85647 D6 -2.91867 0.00014 0.05461 0.00292 0.05746 -2.86120 D7 -2.93149 -0.00018 0.02473 0.01264 0.03734 -2.89414 D8 1.11951 0.00016 0.02271 0.02315 0.04578 1.16529 D9 -0.88814 0.00012 0.02653 0.02230 0.04869 -0.83945 D10 0.56184 0.00010 -0.03342 0.02422 -0.00950 0.55234 D11 -2.65249 0.00001 -0.07337 0.05799 -0.01538 -2.66786 D12 -1.63093 0.00046 -0.02933 0.02570 -0.00380 -1.63474 D13 1.43792 0.00038 -0.06927 0.05947 -0.00968 1.42824 D14 2.59371 0.00018 -0.02598 0.03435 0.00801 2.60171 D15 -0.62062 0.00010 -0.06592 0.06812 0.00213 -0.61849 D16 -1.32429 -0.00115 -0.12552 0.04430 -0.08095 -1.40523 D17 1.80010 0.00041 -0.12447 0.05330 -0.07090 1.72920 D18 0.85386 -0.00119 -0.11189 0.03508 -0.07707 0.77678 D19 -2.30495 0.00036 -0.11084 0.04407 -0.06703 -2.37197 D20 2.94587 -0.00088 -0.09239 0.01252 -0.07988 2.86599 D21 -0.21293 0.00068 -0.09134 0.02152 -0.06984 -0.28276 D22 0.60892 -0.00002 -0.03629 -0.01553 -0.05207 0.55685 D23 -2.62504 -0.00033 -0.11007 0.02791 -0.08228 -2.70732 D24 2.78768 0.00023 -0.04093 -0.01544 -0.05653 2.73116 D25 -0.44627 -0.00008 -0.11470 0.02800 -0.08674 -0.53301 D26 -1.40889 -0.00007 -0.03867 -0.02536 -0.06415 -1.47303 D27 1.64034 -0.00037 -0.11244 0.01807 -0.09436 1.54598 D28 1.21885 -0.00070 0.19226 -0.06754 0.12449 1.34334 D29 -1.91085 0.00026 0.22574 -0.07404 0.15145 -1.75941 D30 -0.99370 -0.00048 0.18823 -0.06433 0.12420 -0.86950 D31 2.15978 0.00048 0.22171 -0.07083 0.15116 2.31094 D32 -3.08226 -0.00052 0.18723 -0.05995 0.12723 -2.95502 D33 0.07122 0.00044 0.22070 -0.06645 0.15419 0.22542 D34 3.04317 -0.00040 -0.05014 0.02742 -0.02271 3.02046 D35 -0.06040 -0.00010 -0.01299 0.02306 0.01003 -0.05037 D36 -0.00606 -0.00007 0.02313 -0.01576 0.00748 0.00143 D37 -3.10962 0.00023 0.06027 -0.02013 0.04022 -3.06940 D38 -0.66704 0.00038 0.08275 -0.02507 0.05754 -0.60950 D39 2.51058 0.00030 0.09203 -0.03204 0.05985 2.57043 D40 2.37629 0.00012 0.00588 0.02116 0.02717 2.40346 D41 -0.72927 0.00004 0.01516 0.01419 0.02948 -0.69979 D42 -0.26919 0.00022 0.03819 -0.00322 0.03518 -0.23401 D43 2.90402 0.00042 0.02558 -0.01144 0.01430 2.91831 D44 2.90978 0.00051 0.07465 -0.00751 0.06723 2.97701 D45 -0.20020 0.00071 0.06204 -0.01573 0.04635 -0.15385 D46 -0.02016 -0.00008 -0.00954 -0.02237 -0.03203 -0.05219 D47 -3.08512 0.00003 0.03008 -0.05528 -0.02526 -3.11037 D48 3.08871 -0.00030 0.00331 -0.01381 -0.01044 3.07827 D49 0.02375 -0.00019 0.04293 -0.04672 -0.00366 0.02008 D50 3.09116 -0.00124 0.31146 -0.18278 0.12870 -3.06332 D51 -0.05871 -0.00116 0.30692 -0.17256 0.13435 0.07563 D52 -0.12906 -0.00131 0.27007 -0.14730 0.12279 -0.00627 D53 3.00426 -0.00123 0.26553 -0.13708 0.12843 3.13269 D54 3.13938 0.00001 0.01643 -0.00888 0.00756 -3.13625 D55 -0.00849 -0.00017 0.04617 -0.02489 0.02130 0.01281 D56 0.00570 -0.00006 0.02065 -0.01844 0.00218 0.00788 D57 3.14102 -0.00024 0.05039 -0.03446 0.01592 -3.12624 D58 -3.13337 -0.00002 -0.01656 0.00678 -0.00974 3.14008 D59 -0.01782 -0.00014 -0.00111 0.00797 0.00681 -0.01101 D60 0.00034 0.00005 -0.02099 0.01661 -0.00437 -0.00403 D61 3.11589 -0.00007 -0.00553 0.01780 0.01217 3.12807 D62 -0.00546 0.00004 -0.00741 0.00803 0.00066 -0.00481 D63 3.13850 -0.00006 0.00453 -0.00098 0.00357 -3.14111 D64 -3.14089 0.00022 -0.03665 0.02377 -0.01286 3.12943 D65 0.00307 0.00012 -0.02471 0.01476 -0.00995 -0.00688 D66 -0.00101 -0.00000 -0.00641 0.00502 -0.00138 -0.00239 D67 -3.14050 -0.00004 0.00265 -0.00318 -0.00054 -3.14104 D68 3.13820 0.00010 -0.01843 0.01409 -0.00431 3.13388 D69 -0.00130 0.00006 -0.00937 0.00590 -0.00347 -0.00477 D70 0.00699 -0.00001 0.00603 -0.00679 -0.00079 0.00620 D71 -3.13505 0.00001 0.00609 -0.00797 -0.00192 -3.13696 D72 -3.13670 0.00003 -0.00304 0.00141 -0.00163 -3.13833 D73 0.00445 0.00005 -0.00297 0.00023 -0.00276 0.00169 D74 -0.00671 -0.00002 0.00813 -0.00436 0.00377 -0.00294 D75 -3.12283 0.00011 -0.00720 -0.00511 -0.01239 -3.13522 D76 3.13532 -0.00004 0.00807 -0.00319 0.00489 3.14021 D77 0.01920 0.00009 -0.00726 -0.00394 -0.01127 0.00793 D78 -3.09729 0.00003 0.01484 -0.00848 0.00636 -3.09092 D79 0.02271 0.00001 0.01694 -0.01138 0.00556 0.02826 D80 0.00912 0.00009 0.00575 -0.00167 0.00408 0.01320 D81 3.12911 0.00008 0.00785 -0.00457 0.00328 3.13239 D82 3.10024 -0.00004 -0.01520 0.00846 -0.00674 3.09350 D83 -0.06843 -0.00016 -0.02015 0.00777 -0.01238 -0.08081 D84 -0.00656 -0.00011 -0.00620 0.00163 -0.00456 -0.01112 D85 3.10795 -0.00023 -0.01114 0.00095 -0.01020 3.09775 D86 -0.00615 -0.00001 -0.00093 0.00019 -0.00074 -0.00689 D87 3.12891 -0.00000 0.00226 -0.00138 0.00088 3.12979 D88 -3.12625 -0.00000 -0.00314 0.00312 -0.00003 -3.12628 D89 0.00881 0.00001 0.00005 0.00155 0.00159 0.01040 D90 0.00039 -0.00004 -0.00359 0.00134 -0.00225 -0.00186 D91 -3.13553 0.00002 -0.00213 0.00142 -0.00071 -3.13624 D92 -3.13465 -0.00006 -0.00678 0.00292 -0.00387 -3.13852 D93 0.01261 0.00001 -0.00532 0.00300 -0.00232 0.01029 D94 0.00215 0.00002 0.00315 -0.00136 0.00178 0.00394 D95 -3.12663 0.00007 0.00320 -0.00104 0.00216 -3.12447 D96 3.13807 -0.00004 0.00169 -0.00144 0.00024 3.13831 D97 0.00929 0.00001 0.00174 -0.00112 0.00062 0.00991 D98 0.00103 0.00006 0.00182 -0.00014 0.00168 0.00271 D99 -3.11324 0.00018 0.00680 0.00054 0.00733 -3.10591 D100 3.12987 0.00001 0.00174 -0.00044 0.00131 3.13118 D101 0.01560 0.00013 0.00672 0.00024 0.00696 0.02256 D102 3.12416 -0.00049 -0.05908 0.02706 -0.03203 3.09213 D103 -0.00586 0.00045 -0.02640 0.02074 -0.00564 -0.01150 D104 -3.13573 0.00000 -0.04025 0.01998 -0.02027 3.12718 D105 -1.04580 -0.00011 -0.04421 0.02113 -0.02309 -1.06889 D106 1.05762 0.00009 -0.04175 0.02076 -0.02099 1.03663 D107 -3.04174 -0.00073 0.02403 -0.01628 0.00775 -3.03399 D108 0.08302 0.00079 0.02507 -0.00748 0.01759 0.10061 D109 -3.08722 -0.00007 -0.04946 0.01752 -0.03194 -3.11917 D110 -0.99391 -0.00017 -0.05465 0.01966 -0.03500 -1.02891 D111 1.11274 0.00002 -0.04892 0.01708 -0.03184 1.08090 Item Value Threshold Converged? Maximum Force 0.003211 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.693936 0.001800 NO RMS Displacement 0.151962 0.001200 NO Predicted change in Energy=-2.881335D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088147 -0.214718 -0.139366 2 6 0 0.002005 0.088956 1.395201 3 6 0 1.339902 -0.082015 2.109379 4 6 0 2.450566 0.199417 1.389555 5 1 0 3.419419 0.204018 1.881280 6 6 0 2.408253 0.583371 -0.006312 7 6 0 1.304319 0.442493 -0.779076 8 6 0 1.246639 0.791106 -2.214689 9 6 0 2.363806 1.316100 -2.899856 10 6 0 2.298500 1.646849 -4.248123 11 6 0 1.114638 1.460587 -4.967530 12 6 0 0.001901 0.935834 -4.313969 13 6 0 0.065855 0.608042 -2.959677 14 1 0 -0.820533 0.195951 -2.487679 15 1 0 -0.927204 0.779055 -4.856149 16 1 0 1.064736 1.719031 -6.021817 17 1 0 3.179392 2.048433 -4.742725 18 1 0 3.301937 1.463162 -2.375775 19 1 0 3.323339 0.990450 -0.424270 20 6 0 1.411532 -0.382788 3.553838 21 6 0 0.477701 0.144840 4.464746 22 6 0 0.593526 -0.099271 5.831967 23 6 0 1.639397 -0.882603 6.322051 24 6 0 2.568202 -1.421928 5.429844 25 6 0 2.454905 -1.176640 4.063589 26 1 0 3.161729 -1.626800 3.372777 27 1 0 3.378054 -2.046838 5.797896 28 1 0 1.726172 -1.076606 7.387884 29 1 0 -0.134303 0.328553 6.516993 30 1 0 -0.336271 0.769402 4.107182 31 6 0 -1.130241 -0.739616 1.994440 32 8 0 -1.078541 -1.922270 2.246294 33 8 0 -2.239275 0.015420 2.169576 34 6 0 -3.386553 -0.692091 2.672018 35 1 0 -4.173945 0.056512 2.766648 36 1 0 -3.682993 -1.477968 1.972088 37 1 0 -3.162120 -1.143258 3.642095 38 1 0 -0.290492 1.146142 1.470973 39 6 0 0.097422 -1.725813 -0.436987 40 8 0 1.055128 -2.457394 -0.361160 41 8 0 -1.141775 -2.137806 -0.795096 42 6 0 -1.283843 -3.558996 -0.962524 43 1 0 -2.318929 -3.716109 -1.268878 44 1 0 -0.594329 -3.925284 -1.727640 45 1 0 -1.080538 -4.066319 -0.016021 46 1 0 -0.833348 0.182634 -0.570918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566695 0.000000 3 C 2.577083 1.526188 0.000000 4 C 2.844316 2.451058 1.353118 0.000000 5 H 3.918638 3.453727 2.111454 1.086503 0.000000 6 C 2.457141 2.828199 2.461760 1.448328 2.174711 7 C 1.523230 2.559001 2.935906 2.464940 3.407053 8 C 2.580843 3.882452 4.412324 3.845791 4.673607 9 C 3.891315 5.052870 5.300523 4.433233 5.020986 10 C 5.023244 6.288722 6.657756 5.822508 6.395920 11 C 5.212628 6.603307 7.246585 6.617233 7.334655 12 C 4.331111 5.771640 6.639704 6.250477 7.113093 13 C 2.937956 4.386170 5.272068 4.976911 5.902922 14 H 2.551259 3.970488 5.087012 5.072775 6.088108 15 H 4.926111 6.357597 7.375622 7.124194 8.038454 16 H 6.268680 7.668031 8.332817 7.691436 8.384434 17 H 5.989037 7.183973 7.407690 6.446309 6.880183 18 H 4.259724 5.195984 5.133591 4.061969 4.440918 19 H 3.464112 3.892868 3.391693 2.162736 2.437881 20 C 3.926748 2.620882 1.477178 2.470359 2.678321 21 C 4.634531 3.106689 2.518453 3.654035 3.915546 22 C 5.993793 4.479980 3.796713 4.824193 4.866784 23 C 6.678500 5.281935 4.298517 5.114517 4.906085 24 C 6.214832 5.014627 3.785443 4.355059 3.995070 25 C 4.918503 3.839108 2.502074 3.007326 2.756625 26 H 4.876067 4.103471 2.702145 2.788187 2.375471 27 H 7.030735 5.945002 4.649705 5.033822 4.517516 28 H 7.751482 6.343779 5.385260 6.175187 5.901676 29 H 6.682196 5.129205 4.665716 5.743592 5.842456 30 H 4.379702 2.816430 2.743297 3.934062 4.402215 31 C 2.512591 1.525648 2.558760 3.750980 4.647866 32 O 3.157256 2.436590 3.042063 4.205966 4.988585 33 O 3.286498 2.372425 3.581008 4.757825 5.669171 34 C 4.495031 3.704406 4.798763 6.042471 6.910103 35 H 5.165647 4.395506 5.554610 6.767640 7.646228 36 H 4.502836 4.045647 5.215075 6.385414 7.299423 37 H 5.072068 4.071680 4.872746 6.195076 6.944947 38 H 2.142078 1.099517 2.138718 2.901089 3.849596 39 C 1.540153 2.580582 3.275639 3.546837 4.487123 40 O 2.452313 3.267686 3.439053 3.474319 4.207317 41 O 2.375069 3.326275 4.338314 4.810429 5.783737 42 C 3.707308 4.529881 5.330105 5.796874 6.660943 43 H 4.396538 5.192550 6.164925 6.719129 7.630172 44 H 4.093493 5.120730 5.764953 6.000121 6.796000 45 H 4.026892 4.519929 5.123527 5.713216 6.487306 46 H 1.092373 2.138273 3.460787 3.824635 4.909150 6 7 8 9 10 6 C 0.000000 7 C 1.354873 0.000000 8 C 2.503883 1.478460 0.000000 9 C 2.985208 2.526541 1.411784 0.000000 10 C 4.374471 3.804361 2.444088 1.389779 0.000000 11 C 5.201599 4.314584 2.836153 2.420035 1.397773 12 C 4.946784 3.799362 2.444851 2.779013 2.405046 13 C 3.769589 2.513209 1.408109 2.405308 2.779194 14 H 4.090518 2.737719 2.168394 3.400682 3.864277 15 H 5.889354 4.659989 3.420972 3.866038 3.395281 16 H 6.267461 5.401230 3.922800 3.405375 2.161799 17 H 5.017437 4.669632 3.421604 2.144215 1.087139 18 H 2.680869 2.753487 2.168376 1.084609 2.132209 19 H 1.085258 2.121930 2.749185 2.674935 4.012855 20 C 3.821201 4.412111 5.889067 6.741157 8.110285 21 C 4.889754 5.316912 6.754537 7.691983 9.026928 22 C 6.151807 6.671178 8.122068 9.021191 10.371311 23 C 6.541284 7.231470 8.708128 9.508030 10.888578 24 C 5.796430 6.604859 8.067400 8.770546 10.156436 25 C 4.434401 5.234200 6.689447 7.396731 8.779585 26 H 4.107411 4.996982 6.382289 6.974472 8.339068 27 H 6.445723 7.331692 8.763468 9.380242 10.757847 28 H 7.608869 8.317743 9.794269 10.581551 11.964173 29 H 7.005928 7.437421 8.852301 9.792489 11.115042 30 H 4.948519 5.164679 6.517064 7.529134 8.804717 31 C 4.274838 3.875158 5.070447 6.355192 7.511397 32 O 4.848732 4.519180 5.715701 6.987106 8.143738 33 O 5.163000 4.629686 5.654649 6.969882 8.027442 34 C 6.509994 5.933094 6.895378 8.255013 9.256286 35 H 7.161858 6.537011 7.398383 8.742883 9.676194 36 H 6.728035 6.010853 6.854127 8.252662 9.177895 37 H 6.879039 6.481546 7.581612 8.909625 9.992928 38 H 3.127667 2.846271 4.009105 5.116476 6.297749 39 C 3.295110 2.505030 3.288739 4.522770 5.544759 40 O 3.347106 2.940424 3.744997 4.732534 5.787856 41 O 4.541991 3.555499 4.037114 5.352436 6.171102 42 C 5.630730 4.769082 5.186004 6.389456 7.122441 43 H 6.513513 5.537310 5.824330 7.064788 7.678403 44 H 5.683876 4.856142 5.086326 6.131620 6.765350 45 H 5.813035 5.157439 5.817600 7.010738 7.872031 46 H 3.314717 2.163441 2.720031 4.114668 5.047201 11 12 13 14 15 11 C 0.000000 12 C 1.393087 0.000000 13 C 2.420383 1.394864 0.000000 14 H 3.390258 2.135219 1.085488 0.000000 15 H 2.155460 1.087095 2.147561 2.441524 0.000000 16 H 1.086649 2.158648 3.407164 4.285340 2.492019 17 H 2.158544 3.393842 3.866278 4.951396 4.299805 18 H 3.391383 3.863277 3.397705 4.314291 4.950343 19 H 5.073519 5.115144 4.145567 4.696867 6.144376 20 C 8.723524 8.101124 6.724467 6.466605 8.806103 21 C 9.544878 8.827111 7.450250 7.072782 9.447490 22 C 10.924003 10.215746 8.835820 8.444124 10.831431 23 C 11.542121 10.913892 9.531450 9.210097 11.588819 24 C 10.887016 10.348278 8.987023 8.762890 11.084397 25 C 9.503283 8.981273 7.630132 7.451954 9.737820 26 H 9.125966 8.696992 7.394520 7.316131 9.498565 27 H 11.546405 11.069985 9.732119 9.555574 11.833411 28 H 12.628047 11.998183 10.614458 10.277736 12.664921 29 H 11.607567 10.848829 9.482903 9.031756 11.409645 30 H 9.215924 8.429581 7.080129 6.637435 8.982794 31 C 7.638677 6.624568 5.271632 4.589183 7.019840 32 O 8.263958 7.236931 5.900360 5.192681 7.600313 33 O 8.017201 6.921444 5.654561 4.871903 7.187870 34 C 9.124551 7.933207 6.732418 5.830570 8.055183 35 H 9.474072 8.267166 7.146389 6.234803 8.316876 36 H 8.933681 7.675897 6.536635 5.557445 7.701516 37 H 9.959734 8.810937 7.554486 6.697062 8.995015 38 H 6.597543 5.796143 4.477409 4.105451 6.369664 39 C 5.631490 4.703666 3.436835 2.956544 5.182008 40 O 6.047542 5.314884 4.138581 3.883353 5.882957 41 O 5.953908 4.810169 3.699116 2.900768 5.004625 42 C 6.854851 5.752288 4.813990 4.079262 5.840051 43 H 7.229632 6.024899 5.219605 4.362898 5.917087 44 H 6.513451 5.538507 4.743922 4.196833 5.659433 45 H 7.738405 6.683230 5.641717 4.933928 6.850402 46 H 4.975742 3.908374 2.587607 1.916851 4.327555 16 17 18 19 20 16 H 0.000000 17 H 2.493262 0.000000 18 H 4.285343 2.441314 0.000000 19 H 6.079856 4.448494 2.008055 0.000000 20 C 9.809744 8.824348 6.491646 4.622351 0.000000 21 C 10.620296 9.782654 7.517114 5.719719 1.407190 22 C 12.001685 11.096100 8.783149 6.912298 2.437086 23 C 12.628136 11.549538 9.160722 7.201169 2.822188 24 C 11.969402 10.765599 8.354029 6.376555 2.436617 25 C 10.584560 9.406229 7.010808 5.058788 1.406654 26 H 10.190700 8.908929 6.527892 4.614508 2.154887 27 H 12.618987 11.309969 8.895774 6.924122 3.416442 28 H 13.713977 12.610686 10.210901 8.237319 3.909002 29 H 12.672525 11.862538 9.600855 7.782964 3.417002 30 H 10.269432 9.608155 7.466363 5.828864 2.165304 31 C 8.667367 8.469684 6.602667 5.355153 3.003274 32 O 9.285169 9.096310 7.212021 5.915437 3.206265 33 O 8.995426 9.015265 7.311716 6.214611 3.924683 34 C 10.060331 10.276211 8.652238 7.578957 4.888240 35 H 10.365561 10.697196 9.182155 8.201430 5.657756 36 H 9.831798 10.228223 8.737471 7.805402 5.445690 37 H 10.929328 10.986668 9.208269 7.946648 4.637284 38 H 7.635885 7.173860 5.272904 4.083621 3.094000 39 C 6.632719 6.502526 4.919082 4.217201 4.411041 40 O 7.034605 6.634236 4.947482 4.127517 4.445022 41 O 6.860211 7.195891 5.933977 5.464498 5.339727 42 C 7.679182 8.102694 6.946129 6.497176 6.144173 43 H 7.973730 8.690748 7.722966 7.395962 6.948809 44 H 7.283594 7.682252 6.681041 6.419606 6.668341 45 H 8.610578 8.824904 7.439736 6.718014 5.702868 46 H 5.972901 6.081716 4.690186 4.236994 4.729989 21 22 23 24 25 21 C 0.000000 22 C 1.393664 0.000000 23 C 2.419661 1.395579 0.000000 24 C 2.785026 2.410492 1.396275 0.000000 25 C 2.411756 2.784352 2.419124 1.392715 0.000000 26 H 3.396337 3.869964 3.401403 2.150761 1.086032 27 H 3.872052 3.398202 2.157107 1.087122 2.148783 28 H 3.405194 2.158460 1.086815 2.159209 3.404702 29 H 2.149423 1.087212 2.156598 3.398472 3.871536 30 H 1.086499 2.143361 3.396768 3.871347 3.402887 31 C 3.077361 4.255352 5.139996 5.093725 4.162408 32 O 3.408278 4.356166 5.007983 4.866628 4.042742 33 O 3.559005 4.631525 5.752703 5.983908 5.200348 34 C 4.341289 5.116418 6.214436 6.602831 6.024440 35 H 4.952691 5.670028 6.878792 7.398307 6.866175 36 H 5.114512 5.923520 6.899600 7.143995 6.491453 37 H 3.947690 4.471054 5.504969 6.009185 5.632916 38 H 3.248908 4.620694 5.601182 5.517226 4.433304 39 C 5.260318 6.495502 6.983788 6.373132 5.110236 40 O 5.513112 6.642939 6.891056 6.074315 4.814365 41 O 5.958113 7.147367 7.743658 7.281916 6.121010 42 C 6.802698 7.852344 8.292976 7.763226 6.701915 43 H 7.456709 8.484451 9.017722 8.603499 7.594313 44 H 7.487376 8.555527 8.890724 8.215715 7.098677 45 H 6.343441 7.262157 7.596398 7.068490 6.123138 46 H 5.203670 6.566001 7.400150 7.081971 5.842849 26 27 28 29 30 26 H 0.000000 27 H 2.470715 0.000000 28 H 4.299375 2.489604 0.000000 29 H 4.957149 4.300726 2.488833 0.000000 30 H 4.303153 4.958420 4.292368 2.458115 0.000000 31 C 4.594334 6.041509 6.112438 4.752511 2.714996 32 O 4.397289 5.700055 5.917559 4.919010 3.355438 33 O 5.771951 6.998000 6.644398 4.840351 2.818551 34 C 6.651671 7.574059 6.966146 5.138353 3.674218 35 H 7.550697 8.405072 7.579654 5.518858 4.127104 36 H 6.988154 8.051013 7.664921 6.042589 4.561781 37 H 6.348024 6.945345 6.158797 4.427069 3.443835 38 H 4.819117 6.509656 6.634560 5.114213 2.663386 39 C 4.890203 7.052615 8.018910 7.254789 5.202274 40 O 4.366914 6.595340 7.899655 7.515666 5.684565 41 O 6.012690 7.994040 8.735699 7.782325 5.756129 42 C 6.503178 8.350041 9.216928 8.507506 6.733115 43 H 7.479825 9.229376 9.913090 9.041663 7.276864 44 H 6.738342 8.714476 9.828147 9.288742 7.493452 45 H 5.952481 7.599933 8.463676 7.930355 6.398353 46 H 5.898086 7.954134 8.454546 7.123794 4.740885 31 32 33 34 35 31 C 0.000000 32 O 1.210278 0.000000 33 O 1.353037 2.260051 0.000000 34 C 2.356335 2.649812 1.438495 0.000000 35 H 3.239484 3.710508 2.025125 1.090572 0.000000 36 H 2.657481 2.656269 2.086512 1.093336 1.796382 37 H 2.646928 2.626105 2.088658 1.093147 1.797121 38 H 2.129620 3.261487 2.358884 3.795682 4.236422 39 C 2.896822 2.936236 3.909759 4.782528 5.628902 40 O 3.643549 3.411409 4.834514 5.660830 6.591366 41 O 3.120349 3.049674 3.824940 4.376072 5.166731 42 C 4.088536 3.607982 4.847612 5.084332 5.944014 43 H 4.574028 4.136769 5.074802 5.080863 5.827454 44 H 4.928444 4.476459 5.781288 6.132459 6.990492 45 H 3.887335 3.116892 4.772850 4.891694 5.857486 46 H 2.742216 3.525255 3.084622 4.219079 4.723858 36 37 38 39 40 36 H 0.000000 37 H 1.781085 0.000000 38 H 4.318117 4.266307 0.000000 39 C 4.489611 5.253846 3.469714 0.000000 40 O 5.371509 5.961391 4.260619 1.207544 0.000000 41 O 3.814509 4.975901 4.079714 1.354101 2.262039 42 C 4.324181 5.528674 5.389524 2.354706 2.654421 43 H 4.168189 5.607868 5.938251 3.239147 3.713836 44 H 5.405293 6.570181 6.003566 2.642343 2.596667 45 H 4.174315 5.124361 5.477688 2.653822 2.696077 46 H 4.164727 4.993060 2.322145 2.127543 3.252705 41 42 43 44 45 41 O 0.000000 42 C 1.438053 0.000000 43 H 2.025142 1.090844 0.000000 44 H 2.089118 1.093160 1.796793 0.000000 45 H 2.080834 1.092967 1.796082 1.784918 0.000000 46 H 2.351558 3.788944 4.230165 4.274357 4.292157 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865577 0.350369 -0.225149 2 6 0 0.595261 0.136229 -0.749200 3 6 0 1.274130 -1.082857 -0.130964 4 6 0 0.472528 -2.125327 0.187808 5 1 0 0.916817 -3.058059 0.524125 6 6 0 -0.965947 -2.092205 0.022435 7 6 0 -1.657744 -0.950575 -0.209466 8 6 0 -3.128585 -0.884699 -0.344107 9 6 0 -3.938588 -2.036788 -0.245515 10 6 0 -5.320075 -1.966212 -0.379666 11 6 0 -5.948296 -0.739418 -0.612227 12 6 0 -5.169614 0.412012 -0.704719 13 6 0 -3.782657 0.340789 -0.574632 14 1 0 -3.211240 1.260877 -0.646773 15 1 0 -5.638750 1.376712 -0.880897 16 1 0 -7.028574 -0.685208 -0.716468 17 1 0 -5.911693 -2.874546 -0.297264 18 1 0 -3.485938 -3.003697 -0.054275 19 1 0 -1.484467 -3.042118 0.103596 20 6 0 2.744820 -1.181960 -0.034501 21 6 0 3.587051 -0.652455 -1.029717 22 6 0 4.970140 -0.806390 -0.954439 23 6 0 5.546393 -1.485336 0.120087 24 6 0 4.724795 -2.007532 1.121022 25 6 0 3.342351 -1.856473 1.045622 26 1 0 2.712352 -2.236270 1.844572 27 1 0 5.162935 -2.524483 1.971098 28 1 0 6.625379 -1.600633 0.180599 29 1 0 5.599160 -0.397778 -1.741458 30 1 0 3.159456 -0.132776 -1.882698 31 6 0 1.373965 1.435927 -0.570298 32 8 0 1.824849 1.846942 0.474950 33 8 0 1.459745 2.111054 -1.739723 34 6 0 2.122803 3.385249 -1.661950 35 1 0 2.117603 3.780599 -2.678324 36 1 0 1.582221 4.052534 -0.985278 37 1 0 3.146655 3.261303 -1.299547 38 1 0 0.498172 -0.041053 -1.829978 39 6 0 -0.896730 0.994555 1.173466 40 8 0 -0.733564 0.419415 2.222635 41 8 0 -1.128056 2.324639 1.068806 42 6 0 -1.040629 3.054740 2.304648 43 1 0 -1.273404 4.089787 2.050808 44 1 0 -1.757599 2.664308 3.031639 45 1 0 -0.029389 2.975540 2.711708 46 1 0 -1.322266 1.068710 -0.909767 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3552437 0.1312304 0.1127918 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2282.6967470648 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.32D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999972 -0.004951 -0.001473 -0.005406 Ang= -0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27094175 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346194 0.000246029 0.000036174 2 6 0.000532628 0.000406115 0.000376156 3 6 -0.000011029 -0.000561235 -0.000707622 4 6 -0.000050119 -0.000157430 0.000013613 5 1 -0.000102860 0.000142872 0.000066762 6 6 -0.000516806 -0.000501642 -0.000136250 7 6 0.000401158 0.000321524 -0.000277442 8 6 0.000101048 -0.000212042 0.000905984 9 6 -0.000038231 0.000110606 -0.000185434 10 6 0.000375250 -0.000023024 0.000325551 11 6 -0.000348765 0.000028559 -0.000372600 12 6 -0.000318627 -0.000025070 -0.000262155 13 6 -0.001023388 -0.000166949 -0.001011380 14 1 0.000959723 -0.000033337 -0.001830745 15 1 0.000154486 0.000026249 -0.000002681 16 1 0.000007373 -0.000053752 0.000114182 17 1 -0.000128411 -0.000027281 0.000084696 18 1 0.000044338 0.000269206 -0.000030564 19 1 0.000154974 -0.000012930 0.000099489 20 6 -0.000084746 0.000239861 -0.000112233 21 6 -0.000199047 -0.000074963 -0.000047075 22 6 -0.000271494 0.000157954 0.000120125 23 6 0.000122155 -0.000061347 0.000356047 24 6 0.000231547 -0.000110631 0.000124502 25 6 0.000198965 -0.000235245 -0.000085241 26 1 -0.000089983 -0.000008302 0.000012146 27 1 -0.000103207 0.000066784 -0.000080811 28 1 -0.000044057 -0.000001458 -0.000128670 29 1 0.000079898 -0.000048366 -0.000110630 30 1 -0.000241144 0.000087137 -0.000272880 31 6 -0.000077641 -0.000074552 -0.000442992 32 8 -0.000211719 -0.000080609 -0.000142201 33 8 0.000181426 0.000295681 0.000463920 34 6 -0.000061130 -0.000153663 -0.000168634 35 1 0.000169491 -0.000096485 -0.000046529 36 1 -0.000055037 0.000033113 0.000251523 37 1 -0.000047807 0.000035298 -0.000164971 38 1 -0.000136810 -0.000237849 -0.000162538 39 6 0.000194897 -0.000759249 0.002316628 40 8 0.000049722 0.000722697 -0.001015250 41 8 -0.000267444 0.000580485 0.000162846 42 6 0.000097197 -0.000202579 -0.000227803 43 1 0.000148751 0.000074408 -0.000042382 44 1 -0.000161557 -0.000050927 0.000211890 45 1 0.000090663 0.000103369 -0.000133300 46 1 0.000641564 0.000022971 0.002158778 ------------------------------------------------------------------- Cartesian Forces: Max 0.002316628 RMS 0.000431147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004554811 RMS 0.000664432 Search for a local minimum. Step number 14 out of a maximum of 249 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 8 9 10 11 12 13 14 DE= 4.24D-04 DEPred=-2.88D-04 R=-1.47D+00 Trust test=-1.47D+00 RLast= 5.54D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00010 0.00397 0.00579 0.00798 0.01082 Eigenvalues --- 0.01525 0.01527 0.01817 0.01877 0.01982 Eigenvalues --- 0.02166 0.02255 0.02592 0.02648 0.02697 Eigenvalues --- 0.02702 0.02747 0.02754 0.02766 0.02776 Eigenvalues --- 0.02792 0.02827 0.02829 0.02839 0.02853 Eigenvalues --- 0.02871 0.02873 0.02878 0.02879 0.02890 Eigenvalues --- 0.02891 0.02908 0.02912 0.03535 0.04501 Eigenvalues --- 0.04626 0.04895 0.05651 0.06002 0.06233 Eigenvalues --- 0.06837 0.10316 0.10351 0.10756 0.10778 Eigenvalues --- 0.13434 0.15614 0.15691 0.15888 0.15973 Eigenvalues --- 0.15981 0.15991 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16016 Eigenvalues --- 0.16027 0.16096 0.16175 0.16185 0.17776 Eigenvalues --- 0.21129 0.21950 0.21992 0.22003 0.22007 Eigenvalues --- 0.22368 0.22667 0.23121 0.23588 0.24755 Eigenvalues --- 0.24903 0.24913 0.24971 0.24998 0.25025 Eigenvalues --- 0.25110 0.26448 0.26958 0.28414 0.28977 Eigenvalues --- 0.29071 0.30531 0.31574 0.31752 0.31923 Eigenvalues --- 0.31945 0.32019 0.32037 0.32074 0.32264 Eigenvalues --- 0.32932 0.33119 0.33130 0.33166 0.33191 Eigenvalues --- 0.33229 0.33431 0.33591 0.33670 0.33715 Eigenvalues --- 0.33740 0.34666 0.35454 0.40926 0.43621 Eigenvalues --- 0.45533 0.47661 0.49950 0.49990 0.50096 Eigenvalues --- 0.51119 0.52023 0.52143 0.52331 0.53101 Eigenvalues --- 0.54425 0.54863 0.55861 0.56301 0.56482 Eigenvalues --- 0.56543 0.57193 0.57380 0.57537 0.64301 Eigenvalues --- 0.99047 0.99215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-1.43777393D-03. RFO-DIIS uses 6 points instead of 7 EnCoef did 100 forward-backward iterations EnCoef did 12 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.13854 0.74597 0.00000 0.00000 0.00000 En-DIIS coefs: 0.11549 0.00000 Iteration 1 RMS(Cart)= 0.21385672 RMS(Int)= 0.02822979 Iteration 2 RMS(Cart)= 0.11738396 RMS(Int)= 0.00560658 Iteration 3 RMS(Cart)= 0.00943289 RMS(Int)= 0.00013417 Iteration 4 RMS(Cart)= 0.00005244 RMS(Int)= 0.00013099 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96062 -0.00103 -0.00207 -0.00189 -0.00418 2.95645 R2 2.87849 0.00121 0.00437 0.00638 0.01051 2.88900 R3 2.91047 -0.00070 -0.00148 -0.00015 -0.00163 2.90884 R4 2.06429 -0.00139 -0.00111 0.00343 0.00233 2.06661 R5 2.88408 -0.00141 0.00108 0.00902 0.01005 2.89413 R6 2.88306 0.00000 -0.00460 -0.00059 -0.00519 2.87787 R7 2.07779 -0.00020 0.00070 -0.00144 -0.00073 2.07705 R8 2.55702 -0.00057 0.00097 -0.00016 0.00104 2.55807 R9 2.79146 -0.00024 -0.00848 0.00200 -0.00648 2.78498 R10 2.05319 -0.00006 0.00046 0.00018 0.00064 2.05384 R11 2.73694 0.00015 -0.00496 0.00038 -0.00431 2.73264 R12 2.56034 0.00018 0.00294 -0.00127 0.00172 2.56205 R13 2.05084 0.00009 0.00099 0.00154 0.00253 2.05337 R14 2.79388 0.00218 -0.00730 -0.00589 -0.01320 2.78069 R15 2.66789 0.00046 0.00156 -0.00023 0.00134 2.66922 R16 2.66094 0.00225 0.00325 0.00266 0.00589 2.66684 R17 2.62630 -0.00016 -0.00080 0.00161 0.00084 2.62714 R18 2.04961 0.00006 0.00050 0.00205 0.00255 2.05217 R19 2.64141 0.00003 -0.00028 0.00147 0.00121 2.64261 R20 2.05440 -0.00015 0.00057 -0.00036 0.00021 2.05460 R21 2.63255 -0.00039 -0.00056 0.00279 0.00221 2.63476 R22 2.05347 -0.00012 0.00048 -0.00039 0.00009 2.05356 R23 2.63591 0.00027 -0.00049 0.00026 -0.00025 2.63566 R24 2.05431 -0.00013 0.00059 -0.00032 0.00027 2.05458 R25 2.05127 -0.00157 -0.00189 0.00133 -0.00055 2.05072 R26 2.65920 0.00007 0.00193 0.00453 0.00646 2.66567 R27 2.65819 0.00019 -0.00077 0.00213 0.00136 2.65955 R28 2.63364 0.00009 -0.00164 0.00040 -0.00123 2.63241 R29 2.05319 0.00032 0.00022 -0.00154 -0.00132 2.05186 R30 2.63726 0.00031 0.00139 0.00213 0.00352 2.64078 R31 2.05453 -0.00014 0.00053 -0.00034 0.00019 2.05472 R32 2.63858 0.00027 -0.00164 0.00012 -0.00152 2.63706 R33 2.05378 -0.00013 0.00060 -0.00042 0.00018 2.05397 R34 2.63185 0.00019 0.00133 0.00151 0.00283 2.63468 R35 2.05436 -0.00014 0.00059 -0.00044 0.00015 2.05451 R36 2.05230 -0.00006 0.00002 -0.00054 -0.00052 2.05179 R37 2.28709 0.00004 0.00058 0.00099 0.00158 2.28867 R38 2.55687 -0.00005 0.00115 0.00124 0.00239 2.55926 R39 2.71836 0.00004 -0.00077 -0.00029 -0.00106 2.71730 R40 2.06088 -0.00019 0.00073 -0.00074 -0.00001 2.06087 R41 2.06611 -0.00017 0.00090 -0.00125 -0.00035 2.06576 R42 2.06575 -0.00017 0.00115 0.00000 0.00115 2.06690 R43 2.28193 -0.00046 0.00061 0.00039 0.00100 2.28293 R44 2.55888 -0.00006 -0.00067 0.00135 0.00068 2.55956 R45 2.71753 0.00008 -0.00312 -0.00012 -0.00324 2.71429 R46 2.06140 -0.00014 0.00080 -0.00082 -0.00002 2.06138 R47 2.06577 -0.00023 0.00115 -0.00081 0.00034 2.06611 R48 2.06541 -0.00015 0.00128 -0.00033 0.00096 2.06636 A1 1.95156 0.00088 -0.00789 -0.01939 -0.02789 1.92366 A2 1.96036 -0.00075 0.00371 0.00490 0.00875 1.96911 A3 1.84426 -0.00099 -0.00538 0.01556 0.01005 1.85431 A4 1.91490 -0.00011 0.00680 0.00398 0.01104 1.92595 A5 1.92908 0.00027 -0.00327 -0.01224 -0.01532 1.91376 A6 1.86046 0.00068 0.00594 0.00840 0.01412 1.87457 A7 1.96973 0.00013 -0.00479 -0.00778 -0.01307 1.95666 A8 1.89680 -0.00031 0.00131 0.01149 0.01296 1.90975 A9 1.84263 0.00006 -0.00351 0.00616 0.00274 1.84537 A10 1.98880 0.00002 0.00659 -0.01217 -0.00528 1.98352 A11 1.88459 0.00016 -0.00286 0.00428 0.00153 1.88612 A12 1.87307 -0.00005 0.00274 -0.00040 0.00218 1.87525 A13 2.03456 0.00004 -0.01177 -0.00092 -0.01342 2.02114 A14 2.12105 -0.00126 0.00605 0.00217 0.00781 2.12886 A15 2.12086 0.00121 0.00744 0.00385 0.01087 2.13173 A16 2.08525 -0.00005 -0.00058 0.00157 0.00094 2.08619 A17 2.14583 -0.00002 -0.00030 -0.00244 -0.00267 2.14316 A18 2.05004 0.00008 0.00190 0.00132 0.00315 2.05320 A19 2.14831 0.00078 0.00327 -0.00682 -0.00369 2.14462 A20 2.03306 -0.00055 -0.00062 0.01038 0.00975 2.04281 A21 2.10177 -0.00022 -0.00294 -0.00364 -0.00657 2.09519 A22 2.04415 -0.00174 -0.00844 0.00316 -0.00594 2.03820 A23 2.06961 0.00421 0.00958 0.00310 0.01290 2.08251 A24 2.16651 -0.00247 -0.00094 -0.00472 -0.00546 2.16105 A25 2.12712 -0.00300 -0.00155 -0.00435 -0.00590 2.12122 A26 2.11273 0.00455 0.00592 -0.00260 0.00331 2.11605 A27 2.04333 -0.00156 -0.00439 0.00698 0.00258 2.04591 A28 2.12015 0.00083 0.00221 -0.00348 -0.00144 2.11871 A29 2.09481 -0.00027 0.00124 -0.00497 -0.00396 2.09086 A30 2.06819 -0.00055 -0.00345 0.00864 0.00496 2.07315 A31 2.10295 0.00030 0.00083 -0.00082 0.00002 2.10298 A32 2.08427 -0.00016 -0.00095 0.00055 -0.00047 2.08380 A33 2.09595 -0.00014 0.00012 0.00034 0.00039 2.09635 A34 2.07745 -0.00020 -0.00124 0.00218 0.00094 2.07839 A35 2.10198 0.00010 0.00054 -0.00127 -0.00076 2.10122 A36 2.10375 0.00009 0.00069 -0.00088 -0.00022 2.10354 A37 2.10296 0.00017 0.00054 0.00063 0.00114 2.10410 A38 2.09788 -0.00016 -0.00008 -0.00042 -0.00049 2.09739 A39 2.08235 -0.00001 -0.00046 -0.00021 -0.00065 2.08169 A40 2.11949 0.00045 0.00204 -0.00534 -0.00339 2.11611 A41 2.09908 0.00091 0.00137 -0.00341 -0.00207 2.09701 A42 2.06457 -0.00137 -0.00360 0.00866 0.00502 2.06959 A43 2.12288 -0.00081 -0.00183 0.00355 0.00170 2.12458 A44 2.10045 0.00061 0.00141 -0.00243 -0.00105 2.09941 A45 2.05924 0.00020 0.00048 -0.00080 -0.00033 2.05891 A46 2.11089 -0.00004 0.00012 -0.00108 -0.00095 2.10993 A47 2.09401 -0.00015 -0.00277 -0.00211 -0.00489 2.08912 A48 2.07808 0.00019 0.00267 0.00312 0.00578 2.08386 A49 2.10030 -0.00004 -0.00087 0.00145 0.00058 2.10088 A50 2.08697 -0.00001 0.00151 -0.00039 0.00111 2.08809 A51 2.09590 0.00005 -0.00064 -0.00106 -0.00171 2.09419 A52 2.08395 0.00002 0.00107 -0.00045 0.00062 2.08457 A53 2.09951 -0.00002 -0.00087 -0.00016 -0.00103 2.09848 A54 2.09971 0.00001 -0.00020 0.00060 0.00041 2.10011 A55 2.09984 0.00001 -0.00004 0.00025 0.00021 2.10005 A56 2.09583 0.00003 0.00004 0.00072 0.00076 2.09659 A57 2.08744 -0.00004 -0.00000 -0.00099 -0.00099 2.08645 A58 2.11208 -0.00015 -0.00074 0.00063 -0.00010 2.11198 A59 2.07849 0.00004 -0.00030 -0.00075 -0.00106 2.07743 A60 2.09215 0.00011 0.00114 0.00002 0.00117 2.09332 A61 2.19042 0.00022 0.00080 -0.00256 -0.00186 2.18856 A62 1.93487 -0.00011 0.00272 0.00366 0.00628 1.94115 A63 2.15720 -0.00011 -0.00310 -0.00054 -0.00374 2.15347 A64 2.00918 -0.00016 0.00017 -0.00019 -0.00003 2.00915 A65 1.84266 -0.00012 0.00078 -0.00065 0.00013 1.84279 A66 1.92428 0.00030 0.00200 0.00037 0.00237 1.92665 A67 1.92752 -0.00002 -0.00094 -0.00173 -0.00267 1.92485 A68 1.93177 -0.00003 0.00043 0.00152 0.00196 1.93373 A69 1.93322 0.00001 -0.00036 0.00029 -0.00007 1.93315 A70 1.90404 -0.00014 -0.00181 0.00018 -0.00163 1.90241 A71 2.19821 -0.00013 -0.00153 -0.00237 -0.00410 2.19411 A72 1.92209 -0.00043 0.00020 0.00751 0.00752 1.92960 A73 2.16286 0.00056 0.00124 -0.00486 -0.00382 2.15904 A74 2.00632 -0.00027 0.00128 0.00090 0.00218 2.00850 A75 1.84292 -0.00006 0.00213 0.00026 0.00238 1.84530 A76 1.92871 0.00020 0.00041 0.00237 0.00278 1.93148 A77 1.91721 -0.00010 -0.00058 -0.00128 -0.00187 1.91534 A78 1.93231 -0.00005 0.00056 0.00122 0.00177 1.93408 A79 1.93142 0.00012 -0.00066 -0.00003 -0.00069 1.93073 A80 1.91056 -0.00011 -0.00174 -0.00240 -0.00415 1.90641 D1 -0.79446 -0.00028 -0.03954 -0.04411 -0.08354 -0.87800 D2 -3.01821 -0.00016 -0.04567 -0.03131 -0.07694 -3.09515 D3 1.26024 0.00001 -0.04766 -0.03926 -0.08698 1.17326 D4 1.36728 -0.00032 -0.03380 -0.04994 -0.08371 1.28358 D5 -0.85647 -0.00020 -0.03994 -0.03714 -0.07711 -0.93357 D6 -2.86120 -0.00002 -0.04193 -0.04509 -0.08714 -2.94835 D7 -2.89414 -0.00047 -0.02799 -0.02819 -0.05595 -2.95010 D8 1.16529 -0.00036 -0.03412 -0.01539 -0.04935 1.11594 D9 -0.83945 -0.00018 -0.03611 -0.02334 -0.05939 -0.89884 D10 0.55234 -0.00034 0.00497 0.05162 0.05633 0.60867 D11 -2.66786 -0.00044 0.00792 0.07208 0.07990 -2.58796 D12 -1.63474 0.00008 0.00085 0.05631 0.05704 -1.57770 D13 1.42824 -0.00003 0.00380 0.07677 0.08061 1.50885 D14 2.60171 -0.00084 -0.00860 0.05093 0.04233 2.64404 D15 -0.61849 -0.00095 -0.00564 0.07139 0.06590 -0.55259 D16 -1.40523 -0.00120 0.05213 0.01333 0.06574 -1.33949 D17 1.72920 -0.00053 0.04690 0.05639 0.10356 1.83276 D18 0.77678 -0.00068 0.04970 -0.00536 0.04405 0.82083 D19 -2.37197 -0.00001 0.04447 0.03770 0.08187 -2.29010 D20 2.86599 -0.00002 0.05307 -0.01291 0.04018 2.90617 D21 -0.28276 0.00065 0.04784 0.03014 0.07800 -0.20477 D22 0.55685 0.00011 0.03968 0.01424 0.05391 0.61076 D23 -2.70732 0.00008 0.05885 0.06077 0.11946 -2.58786 D24 2.73116 -0.00018 0.04287 0.01352 0.05650 2.78766 D25 -0.53301 -0.00022 0.06204 0.06005 0.12205 -0.41096 D26 -1.47303 -0.00013 0.04843 0.00843 0.05702 -1.41601 D27 1.54598 -0.00016 0.06760 0.05496 0.12257 1.66855 D28 1.34334 -0.00015 -0.08976 -0.16094 -0.25091 1.09242 D29 -1.75941 -0.00024 -0.10882 -0.17680 -0.28583 -2.04524 D30 -0.86950 -0.00008 -0.08945 -0.15069 -0.23996 -1.10946 D31 2.31094 -0.00017 -0.10851 -0.16656 -0.27488 2.03606 D32 -2.95502 -0.00026 -0.09182 -0.14836 -0.24015 3.08802 D33 0.22542 -0.00035 -0.11087 -0.16422 -0.27506 -0.04964 D34 3.02046 -0.00018 0.01389 0.02799 0.04198 3.06244 D35 -0.05037 -0.00023 -0.00945 0.02005 0.01069 -0.03968 D36 0.00143 0.00004 -0.00516 -0.01841 -0.02345 -0.02203 D37 -3.06940 -0.00001 -0.02850 -0.02635 -0.05474 -3.12414 D38 -0.60950 0.00027 -0.03876 -0.05447 -0.09344 -0.70294 D39 2.57043 0.00013 -0.04088 -0.06434 -0.10543 2.46501 D40 2.40346 0.00013 -0.01967 -0.00598 -0.02544 2.37802 D41 -0.69979 -0.00000 -0.02179 -0.01585 -0.03743 -0.73722 D42 -0.23401 0.00006 -0.02542 -0.01583 -0.04116 -0.27517 D43 2.91831 0.00019 -0.00938 -0.00648 -0.01574 2.90257 D44 2.97701 0.00001 -0.04827 -0.02364 -0.07181 2.90520 D45 -0.15385 0.00014 -0.03223 -0.01429 -0.04639 -0.20025 D46 -0.05219 0.00038 0.02529 -0.02387 0.00133 -0.05086 D47 -3.11037 0.00016 0.02168 -0.04599 -0.02431 -3.13468 D48 3.07827 0.00024 0.00870 -0.03349 -0.02473 3.05354 D49 0.02008 0.00002 0.00509 -0.05562 -0.05037 -0.03028 D50 -3.06332 -0.00099 -0.08724 -0.30045 -0.38772 2.83214 D51 0.07563 -0.00119 -0.09198 -0.28810 -0.38012 -0.30449 D52 -0.00627 -0.00104 -0.08434 -0.27803 -0.36233 -0.36860 D53 3.13269 -0.00124 -0.08908 -0.26569 -0.35473 2.77795 D54 -3.13625 -0.00004 -0.00493 -0.01238 -0.01735 3.12959 D55 0.01281 -0.00021 -0.01447 -0.04368 -0.05807 -0.04526 D56 0.00788 0.00014 -0.00040 -0.02424 -0.02466 -0.01678 D57 -3.12624 -0.00003 -0.00995 -0.05554 -0.06538 3.09156 D58 3.14008 0.00009 0.00670 0.01085 0.01754 -3.12556 D59 -0.01101 -0.00028 -0.00618 -0.00059 -0.00673 -0.01774 D60 -0.00403 -0.00010 0.00219 0.02261 0.02482 0.02079 D61 3.12807 -0.00047 -0.01070 0.01116 0.00054 3.12861 D62 -0.00481 -0.00009 -0.00102 0.01058 0.00952 0.00472 D63 -3.14111 -0.00010 -0.00274 -0.00500 -0.00778 3.13429 D64 3.12943 0.00009 0.00837 0.04135 0.04981 -3.10395 D65 -0.00688 0.00008 0.00665 0.02577 0.03250 0.02562 D66 -0.00239 -0.00003 0.00067 0.00569 0.00638 0.00399 D67 -3.14104 0.00005 0.00062 -0.00607 -0.00543 3.13671 D68 3.13388 -0.00002 0.00240 0.02138 0.02380 -3.12550 D69 -0.00477 0.00006 0.00235 0.00962 0.01200 0.00722 D70 0.00620 0.00008 0.00109 -0.00729 -0.00618 0.00002 D71 -3.13696 0.00015 0.00210 -0.00804 -0.00591 3.14031 D72 -3.13833 -0.00001 0.00114 0.00449 0.00564 -3.13269 D73 0.00169 0.00007 0.00215 0.00373 0.00591 0.00760 D74 -0.00294 -0.00001 -0.00257 -0.00732 -0.00989 -0.01284 D75 -3.13522 0.00035 0.01000 0.00397 0.01404 -3.12118 D76 3.14021 -0.00008 -0.00358 -0.00657 -0.01016 3.13005 D77 0.00793 0.00027 0.00900 0.00472 0.01378 0.02171 D78 -3.09092 -0.00007 -0.00447 -0.00914 -0.01363 -3.10455 D79 0.02826 -0.00003 -0.00370 -0.01260 -0.01631 0.01196 D80 0.01320 0.00007 -0.00238 0.00046 -0.00192 0.01128 D81 3.13239 0.00011 -0.00161 -0.00300 -0.00460 3.12779 D82 3.09350 0.00003 0.00467 0.00888 0.01354 3.10704 D83 -0.08081 0.00003 0.00867 0.00516 0.01382 -0.06699 D84 -0.01112 -0.00008 0.00268 -0.00073 0.00195 -0.00917 D85 3.09775 -0.00008 0.00667 -0.00445 0.00223 3.09998 D86 -0.00689 -0.00002 0.00038 -0.00045 -0.00007 -0.00696 D87 3.12979 0.00000 -0.00064 -0.00252 -0.00316 3.12663 D88 -3.12628 -0.00005 -0.00032 0.00305 0.00273 -3.12355 D89 0.01040 -0.00003 -0.00134 0.00097 -0.00036 0.01004 D90 -0.00186 -0.00003 0.00141 0.00066 0.00208 0.00021 D91 -3.13624 0.00002 0.00059 0.00210 0.00268 -3.13355 D92 -3.13852 -0.00005 0.00243 0.00275 0.00517 -3.13335 D93 0.01029 0.00001 0.00160 0.00418 0.00578 0.01607 D94 0.00394 0.00002 -0.00113 -0.00091 -0.00204 0.00189 D95 -3.12447 0.00005 -0.00122 0.00108 -0.00014 -3.12460 D96 3.13831 -0.00004 -0.00030 -0.00236 -0.00266 3.13565 D97 0.00991 -0.00000 -0.00040 -0.00036 -0.00075 0.00916 D98 0.00271 0.00004 -0.00095 0.00097 0.00002 0.00273 D99 -3.10591 0.00004 -0.00495 0.00473 -0.00023 -3.10613 D100 3.13118 0.00001 -0.00086 -0.00101 -0.00187 3.12931 D101 0.02256 0.00001 -0.00486 0.00275 -0.00211 0.02045 D102 3.09213 0.00001 0.02196 0.03018 0.05214 -3.13892 D103 -0.01150 -0.00009 0.00330 0.01473 0.01801 0.00652 D104 3.12718 -0.00001 0.01396 0.03050 0.04447 -3.11154 D105 -1.06889 0.00004 0.01600 0.03213 0.04813 -1.02076 D106 1.03663 0.00006 0.01443 0.03147 0.04590 1.08253 D107 -3.03399 -0.00048 -0.00603 -0.03350 -0.03953 -3.07353 D108 0.10061 0.00017 -0.01116 0.00852 -0.00263 0.09798 D109 -3.11917 0.00003 0.02241 0.03164 0.05404 -3.06513 D110 -1.02891 0.00004 0.02456 0.03451 0.05908 -0.96983 D111 1.08090 -0.00003 0.02227 0.03220 0.05448 1.13538 Item Value Threshold Converged? Maximum Force 0.004555 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 1.361354 0.001800 NO RMS Displacement 0.307168 0.001200 NO Predicted change in Energy=-1.499806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078635 -0.265305 -0.178300 2 6 0 -0.021793 0.144241 1.328285 3 6 0 1.303964 -0.053723 2.069021 4 6 0 2.423698 0.187891 1.347742 5 1 0 3.394771 0.138343 1.833325 6 6 0 2.390358 0.560760 -0.049010 7 6 0 1.291723 0.401347 -0.827297 8 6 0 1.237449 0.765556 -2.251955 9 6 0 2.144174 1.692134 -2.812698 10 6 0 2.099204 2.023453 -4.162113 11 6 0 1.142671 1.446015 -5.003044 12 6 0 0.231003 0.536548 -4.468550 13 6 0 0.270603 0.205793 -3.114185 14 1 0 -0.441834 -0.520228 -2.736068 15 1 0 -0.520902 0.077914 -5.106030 16 1 0 1.106104 1.709597 -6.056656 17 1 0 2.808611 2.745978 -4.558109 18 1 0 2.875344 2.183559 -2.177715 19 1 0 3.308626 0.952710 -0.477790 20 6 0 1.353757 -0.411876 3.497719 21 6 0 0.471112 0.160815 4.437284 22 6 0 0.562159 -0.157298 5.790426 23 6 0 1.529225 -1.060116 6.240480 24 6 0 2.404796 -1.641440 5.322450 25 6 0 2.317759 -1.323123 3.967854 26 1 0 2.980303 -1.803911 3.254586 27 1 0 3.151108 -2.357250 5.658067 28 1 0 1.593435 -1.312423 7.295751 29 1 0 -0.119642 0.306791 6.498955 30 1 0 -0.275193 0.877089 4.107223 31 6 0 -1.195825 -0.580578 1.972890 32 8 0 -1.300305 -1.781527 2.089516 33 8 0 -2.133935 0.294665 2.406524 34 6 0 -3.281662 -0.302162 3.034353 35 1 0 -3.940383 0.528337 3.290661 36 1 0 -3.776735 -0.991963 2.345835 37 1 0 -2.980902 -0.849788 3.932103 38 1 0 -0.256292 1.218063 1.330214 39 6 0 0.134218 -1.790309 -0.380026 40 8 0 1.100169 -2.491526 -0.193817 41 8 0 -1.053041 -2.252909 -0.839345 42 6 0 -1.137479 -3.679930 -0.979167 43 1 0 -2.112375 -3.875935 -1.427586 44 1 0 -0.333378 -4.053187 -1.619081 45 1 0 -1.063879 -4.152392 0.004218 46 1 0 -0.837537 0.094533 -0.654864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564485 0.000000 3 C 2.568394 1.531506 0.000000 4 C 2.834345 2.445958 1.353670 0.000000 5 H 3.899528 3.453695 2.112798 1.086843 0.000000 6 C 2.458284 2.808719 2.458433 1.446050 2.174963 7 C 1.528791 2.537314 2.931876 2.461245 3.401601 8 C 2.589511 3.845756 4.398462 3.833888 4.662289 9 C 3.877895 4.922919 5.252156 4.432848 5.056064 10 C 5.019151 6.178554 6.616199 5.816622 6.416962 11 C 5.228666 6.567825 7.231136 6.599726 7.315592 12 C 4.367199 5.815592 6.651278 6.225650 7.062692 13 C 2.979632 4.452508 5.291579 4.954284 5.851737 14 H 2.622604 4.139677 5.133646 5.038871 6.002717 15 H 4.975919 6.453985 7.404648 7.094641 7.968111 16 H 6.285778 7.632814 8.317155 7.673119 8.364128 17 H 5.975225 7.030637 7.349907 6.447561 6.927753 18 H 4.220922 4.984402 5.050686 4.076215 4.532235 19 H 3.464981 3.873916 3.393792 2.168090 2.451911 20 C 3.893653 2.628278 1.473747 2.475256 2.690481 21 C 4.651798 3.147873 2.519591 3.654941 3.915213 22 C 5.989253 4.510280 3.796032 4.829278 4.875423 23 C 6.628474 5.290160 4.297050 5.128010 4.933517 24 C 6.128867 5.003033 3.783844 4.375512 4.040009 25 C 4.829414 3.820207 2.498944 3.026445 2.802151 26 H 4.750967 4.064297 2.697931 2.813030 2.442155 27 H 6.919502 5.922142 4.647519 5.058238 4.573403 28 H 7.697565 6.351494 5.383941 6.190241 5.931916 29 H 6.704651 5.174150 4.667006 5.746104 5.843593 30 H 4.449265 2.885095 2.741243 3.920936 4.380068 31 C 2.520172 1.522901 2.556514 3.752639 4.648645 32 O 3.056697 2.433649 3.125371 4.277503 5.078905 33 O 3.448238 2.376209 3.471949 4.680217 5.560538 34 C 4.649096 3.706304 4.692713 5.969585 6.797887 35 H 5.368059 4.399295 5.416122 6.662759 7.488685 36 H 4.665101 4.052895 5.174014 6.390118 7.278101 37 H 5.157306 4.065008 4.739713 6.079918 6.784577 38 H 2.142002 1.099130 2.144218 2.871220 3.840465 39 C 1.539292 2.585566 3.222090 3.484275 4.387462 40 O 2.449456 3.243896 3.332394 3.362649 4.036176 41 O 2.380807 3.392407 4.341715 4.777925 5.713518 42 C 3.712140 4.603626 5.329303 5.749480 6.559772 43 H 4.404303 5.303505 6.205395 6.692763 7.554907 44 H 4.073531 5.138332 5.681434 5.864320 6.586890 45 H 4.055625 4.615209 5.164221 5.727678 6.452565 46 H 1.093604 2.144945 3.468077 3.828159 4.909729 6 7 8 9 10 6 C 0.000000 7 C 1.355781 0.000000 8 C 2.494816 1.471477 0.000000 9 C 2.996428 2.516868 1.412491 0.000000 10 C 4.375140 3.795293 2.444101 1.390221 0.000000 11 C 5.184867 4.307019 2.835578 2.420991 1.398412 12 C 4.918915 3.795014 2.445132 2.781627 2.407274 13 C 3.743616 2.512127 1.411229 2.410471 2.783132 14 H 4.050942 2.738235 2.169700 3.404094 3.867919 15 H 5.855085 4.658087 3.422045 3.868813 3.397214 16 H 6.249876 5.393716 3.922272 3.406047 2.161955 17 H 5.028129 4.660172 3.421837 2.144416 1.087250 18 H 2.720308 2.740031 2.167705 1.085961 2.136788 19 H 1.086597 2.119919 2.733580 2.711916 4.022863 20 C 3.820975 4.401243 5.870146 6.698730 8.072146 21 C 4.895947 5.333579 6.760096 7.596467 8.948169 22 C 6.160920 6.681213 8.123273 8.940745 10.303942 23 C 6.551830 7.221201 8.691355 9.482250 10.864953 24 C 5.805383 6.575051 8.032928 8.795525 10.172598 25 C 4.437283 5.198078 6.649486 7.422788 8.794526 26 H 4.105296 4.937230 6.321526 7.052190 8.392406 27 H 6.454785 7.288835 8.716791 9.442737 10.804304 28 H 7.621641 8.307343 9.777699 10.559896 11.944308 29 H 7.017154 7.461559 8.867389 9.682506 11.024000 30 H 4.947676 5.199138 6.537558 7.375835 8.679506 31 C 4.272170 3.872095 5.057886 6.262800 7.434814 32 O 4.866271 4.471168 5.637038 6.925494 8.069535 33 O 5.154578 4.712123 5.769696 6.891692 8.003447 34 C 6.513338 6.026866 7.036152 8.222221 9.281773 35 H 7.157704 6.659477 7.588597 8.696393 9.708543 36 H 6.795533 6.139979 7.026420 8.298916 9.272151 37 H 6.832960 6.517097 7.658093 8.844214 9.978944 38 H 3.055988 2.778170 3.907423 4.811518 6.030147 39 C 3.275250 2.518576 3.354650 4.699492 5.719277 40 O 3.316927 2.967609 3.855303 5.044948 6.093479 41 O 4.516455 3.541629 4.043877 5.447905 6.266156 42 C 5.594129 4.751937 5.198328 6.556687 7.289433 43 H 6.469879 5.499396 5.783107 7.144237 7.747116 44 H 5.583222 4.807364 5.107672 6.369592 7.022110 45 H 5.843662 5.193920 5.879849 7.237755 8.093483 46 H 3.317188 2.158151 2.703061 4.012378 4.964471 11 12 13 14 15 11 C 0.000000 12 C 1.394257 0.000000 13 C 2.422074 1.394730 0.000000 14 H 3.393516 2.137985 1.085194 0.000000 15 H 2.156336 1.087239 2.147156 2.445555 0.000000 16 H 1.086697 2.159613 3.408464 4.288885 2.492635 17 H 2.159450 3.396125 3.870263 4.955131 4.301679 18 H 3.395381 3.866925 3.401942 4.315773 4.954116 19 H 5.041094 5.056789 4.091216 4.619017 6.070515 20 C 8.703981 8.100711 6.728448 6.488142 8.819225 21 C 9.551048 8.916989 7.554264 7.263214 9.595092 22 C 10.927333 10.287744 8.916778 8.593069 10.952675 23 C 11.525925 10.904954 9.523466 9.206246 11.586260 24 C 10.850860 10.263171 8.896283 8.619753 10.966726 25 C 9.461816 8.887397 7.528858 7.294009 9.610216 26 H 9.062415 8.525446 7.207124 7.017607 9.257408 27 H 11.495996 10.929293 9.582218 9.313721 11.630970 28 H 12.612395 11.986396 10.602906 10.266805 12.657315 29 H 11.627005 10.975514 9.621588 9.277577 11.614175 30 H 9.237477 8.597446 7.273050 6.986480 9.251112 31 C 7.631468 6.691484 5.352301 4.769322 7.141445 32 O 8.166369 7.122261 5.787547 5.061039 7.472675 33 O 8.183120 7.274482 6.022286 5.474807 7.686828 34 C 9.339732 8.326812 7.119067 6.435055 8.604189 35 H 9.770625 8.809420 7.671928 7.047042 9.077452 36 H 9.173349 8.051966 6.901260 6.096707 8.202157 37 H 10.105020 9.099958 7.831776 7.142827 9.412761 38 H 6.489932 5.858974 4.588572 4.426142 6.541804 39 C 5.732632 4.705280 3.388016 2.737860 5.123919 40 O 6.215682 5.310182 4.061067 3.567469 5.775788 41 O 5.986617 4.754048 3.601687 2.640704 4.890859 42 C 6.904056 5.641562 4.651864 3.681621 5.615385 43 H 7.190436 5.848836 5.018336 3.970339 5.629977 44 H 6.623531 5.431729 4.554014 3.706916 5.409249 45 H 7.828390 6.608217 5.522595 4.592246 6.656195 46 H 4.965320 3.985142 2.699743 2.205884 4.462444 16 17 18 19 20 16 H 0.000000 17 H 2.493644 0.000000 18 H 4.289643 2.446843 0.000000 19 H 6.045472 4.484955 2.143004 0.000000 20 C 9.790202 8.774110 6.423555 4.635546 0.000000 21 C 10.626604 9.646971 7.323253 5.730318 1.410610 22 C 12.005604 10.980334 8.621004 6.932946 2.438841 23 C 12.612291 11.520967 9.121374 7.235530 2.823781 24 C 11.933151 10.818407 8.432349 6.417889 2.438473 25 C 10.543068 9.459944 7.097586 5.091658 1.407372 26 H 10.127023 9.042630 6.739498 4.651601 2.154652 27 H 12.568056 11.424994 9.060600 6.973478 3.417902 28 H 13.698791 12.588139 10.178985 8.276512 3.910687 29 H 12.693057 11.695424 9.368928 7.800334 3.419767 30 H 10.291039 9.385657 7.150748 5.819950 2.164810 31 C 8.661258 8.351971 6.437577 5.352278 2.975555 32 O 9.183620 9.031744 7.167093 5.942168 3.301972 33 O 9.171985 8.885033 7.048124 6.194656 3.722082 34 C 10.293012 10.199414 8.441160 7.572434 4.659813 35 H 10.688065 10.586313 8.893651 8.181042 5.380966 36 H 10.086744 10.247118 8.648503 7.871274 5.290111 37 H 11.091861 10.887226 8.990367 7.890141 4.378325 38 H 7.527522 6.811791 4.800510 4.005987 3.153892 39 C 6.739290 6.722101 5.151416 4.196495 4.292349 40 O 7.212653 7.028319 5.379919 4.101303 4.244607 41 O 6.898094 7.330104 6.075006 5.425021 5.290766 42 C 7.737025 8.347019 7.205538 6.440542 6.076919 43 H 7.936313 8.824171 7.884003 7.321555 6.947834 44 H 7.414437 8.046032 7.035977 6.294898 6.502861 45 H 8.706660 9.132278 7.773197 6.738931 5.660474 46 H 5.963684 5.963210 4.524223 4.237746 4.722517 21 22 23 24 25 21 C 0.000000 22 C 1.393011 0.000000 23 C 2.421114 1.397442 0.000000 24 C 2.787611 2.411844 1.395472 0.000000 25 C 2.415065 2.786225 2.419874 1.394214 0.000000 26 H 3.399259 3.871594 3.402120 2.152595 1.085759 27 H 3.874706 3.399995 2.156912 1.087201 2.149584 28 H 3.406005 2.159594 1.086912 2.158813 3.405827 29 H 2.149602 1.087311 2.157315 3.398905 3.873502 30 H 1.085799 2.145760 3.399922 3.873255 3.403491 31 C 3.066199 4.224127 5.086076 5.030849 4.108104 32 O 3.524574 4.450126 5.075152 4.919274 4.102276 33 O 3.305778 4.350170 5.472968 5.731596 4.987239 34 C 4.033097 4.732006 5.830813 6.274142 5.767781 35 H 4.572866 5.195364 6.414143 7.006954 6.561313 36 H 4.873115 5.602487 6.582257 6.891544 6.315335 37 H 3.632207 4.060319 5.070906 5.618320 5.319881 38 H 3.361662 4.738667 5.699901 5.585346 4.476662 39 C 5.208345 6.397213 6.805169 6.139700 4.887757 40 O 5.373800 6.445870 6.605543 5.731832 4.490790 41 O 5.999327 7.138230 7.629861 7.092126 5.944405 42 C 6.832044 7.818254 8.130070 7.510894 6.478134 43 H 7.574064 8.548747 8.943674 8.423822 7.433283 44 H 7.421898 8.419069 8.613969 7.842128 6.759853 45 H 6.372756 7.216992 7.428144 6.827897 5.928798 46 H 5.258034 6.600328 7.381094 7.018163 5.773661 26 27 28 29 30 26 H 0.000000 27 H 2.472262 0.000000 28 H 4.300694 2.489983 0.000000 29 H 4.958896 4.301397 2.488247 0.000000 30 H 4.302674 4.960404 4.295631 2.463700 0.000000 31 C 4.536445 5.969331 6.053793 4.736122 2.743671 32 O 4.436382 5.734203 5.974836 5.019780 3.491451 33 O 5.592732 6.748100 6.354569 4.561306 2.585829 34 C 6.443288 7.244846 6.553375 4.729975 3.403019 35 H 7.303190 8.013768 7.074765 4.994027 3.771209 36 H 6.866050 7.799352 7.310478 5.684144 4.342423 37 H 6.074977 6.546216 5.696729 4.014127 3.214597 38 H 4.828155 6.566852 6.738878 5.250235 2.797927 39 C 4.616361 6.773597 7.827850 7.196017 5.236223 40 O 3.987380 6.202332 7.597843 7.356067 5.633660 41 O 5.764524 7.739646 8.606285 7.827768 5.905122 42 C 6.196793 8.012137 9.029798 8.535353 6.883409 43 H 7.221591 8.956401 9.818412 9.181298 7.523335 44 H 6.308118 8.244678 9.523582 9.217245 7.556557 45 H 5.695232 7.276995 8.263970 7.934577 6.538528 46 H 5.784790 7.859620 8.432166 7.192882 4.858610 31 32 33 34 35 31 C 0.000000 32 O 1.211114 0.000000 33 O 1.354304 2.259648 0.000000 34 C 2.356891 2.647077 1.437932 0.000000 35 H 3.240187 3.707861 2.024736 1.090567 0.000000 36 H 2.639966 2.611861 2.087555 1.093151 1.797440 37 H 2.664111 2.662268 2.086748 1.093758 1.797576 38 H 2.128582 3.265585 2.353009 3.790519 4.229846 39 C 2.961196 2.855971 4.154094 5.053791 5.954195 40 O 3.690248 3.388212 4.998406 5.866416 6.831422 41 O 3.275019 2.976839 4.265458 4.876239 5.755782 42 C 4.280658 3.612100 5.315377 5.667026 6.617946 43 H 4.823140 4.173249 5.665224 5.835065 6.708284 44 H 5.070018 4.455230 6.192844 6.664609 7.622756 45 H 4.080556 3.166286 5.166470 5.378155 6.401891 46 H 2.736647 3.356394 3.330585 4.443133 5.038154 36 37 38 39 40 36 H 0.000000 37 H 1.780395 0.000000 38 H 4.278927 4.297596 0.000000 39 C 4.833553 5.402130 3.482488 0.000000 40 O 5.699361 6.031058 4.233640 1.208073 0.000000 41 O 4.376513 5.334052 4.170065 1.354459 2.260522 42 C 5.024587 5.960578 5.486353 2.355175 2.652574 43 H 5.032504 6.215961 6.082706 3.239505 3.709341 44 H 6.078516 6.934464 6.040725 2.621931 2.554451 45 H 4.778187 5.478180 5.590371 2.676288 2.735104 46 H 4.338612 5.150342 2.353869 2.138335 3.264196 41 42 43 44 45 41 O 0.000000 42 C 1.436338 0.000000 43 H 2.025444 1.090834 0.000000 44 H 2.089714 1.093338 1.798031 0.000000 45 H 2.078401 1.093473 1.796060 1.782855 0.000000 46 H 2.364521 3.800225 4.241099 4.288062 4.303718 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879281 0.383769 -0.202113 2 6 0 0.535689 0.081407 -0.797132 3 6 0 1.214913 -1.099480 -0.097364 4 6 0 0.393627 -2.097250 0.305585 5 1 0 0.818445 -2.997514 0.741799 6 6 0 -1.041928 -2.045203 0.139650 7 6 0 -1.709777 -0.898095 -0.136511 8 6 0 -3.169920 -0.819864 -0.301140 9 6 0 -3.939945 -1.961017 -0.617312 10 6 0 -5.320986 -1.886429 -0.758291 11 6 0 -5.986167 -0.667323 -0.594371 12 6 0 -5.244618 0.474052 -0.292177 13 6 0 -3.858474 0.403268 -0.154826 14 1 0 -3.315184 1.307534 0.099704 15 1 0 -5.743529 1.431272 -0.162155 16 1 0 -7.065238 -0.610010 -0.709406 17 1 0 -5.881043 -2.783999 -1.008926 18 1 0 -3.447923 -2.914417 -0.785404 19 1 0 -1.589469 -2.973203 0.280034 20 6 0 2.678248 -1.177046 0.059364 21 6 0 3.556649 -0.785818 -0.972708 22 6 0 4.936149 -0.907506 -0.822211 23 6 0 5.475608 -1.414143 0.363178 24 6 0 4.620322 -1.798181 1.396784 25 6 0 3.239105 -1.679922 1.248166 26 1 0 2.580797 -1.949515 2.068424 27 1 0 5.028478 -2.178953 2.329751 28 1 0 6.552600 -1.501148 0.481063 29 1 0 5.593933 -0.612747 -1.636264 30 1 0 3.153870 -0.406022 -1.906777 31 6 0 1.369595 1.355696 -0.793027 32 8 0 1.700880 1.974079 0.194217 33 8 0 1.701427 1.728415 -2.052037 34 6 0 2.494801 2.924019 -2.145510 35 1 0 2.642686 3.094838 -3.212415 36 1 0 1.970065 3.766126 -1.686720 37 1 0 3.453839 2.783310 -1.638801 38 1 0 0.364419 -0.196900 -1.846559 39 6 0 -0.814148 1.050854 1.183591 40 8 0 -0.569139 0.490260 2.225294 41 8 0 -1.109976 2.369372 1.091102 42 6 0 -0.992370 3.107216 2.317814 43 1 0 -1.337467 4.116631 2.089981 44 1 0 -1.606306 2.654229 3.100932 45 1 0 0.051921 3.121159 2.641767 46 1 0 -1.352978 1.094302 -0.885285 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3602685 0.1287498 0.1147471 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.3766106666 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.42D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999498 0.030069 0.003115 0.009473 Ang= 3.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27242625 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268134 0.002468390 -0.000102058 2 6 -0.000365571 0.000083491 -0.001184652 3 6 0.000468944 -0.001167160 -0.004508336 4 6 0.000345825 -0.001420244 0.003341392 5 1 -0.000213390 0.000719853 0.000378748 6 6 0.000139439 0.000280224 -0.003078999 7 6 -0.000068134 -0.000200509 0.004035610 8 6 -0.000797113 0.000624359 -0.004089902 9 6 -0.000761210 -0.000132144 0.001340125 10 6 -0.000245512 -0.000057218 -0.000746156 11 6 0.000383072 0.000228182 0.000515323 12 6 -0.000354777 -0.000095693 0.000031513 13 6 0.001663660 -0.000194590 0.000409733 14 1 -0.000155359 0.000171591 0.000130045 15 1 0.000207436 0.000123084 0.000012369 16 1 -0.000007422 -0.000087703 0.000145889 17 1 -0.000172556 -0.000147571 -0.000038546 18 1 -0.000203351 -0.000413584 0.000292190 19 1 -0.000056601 -0.000459834 -0.000129203 20 6 -0.000581272 0.000360076 0.003921883 21 6 0.001347597 -0.000307408 -0.001651797 22 6 0.000617187 -0.000569377 0.000721211 23 6 -0.000787505 0.000550011 0.000088862 24 6 0.000204507 -0.000105916 -0.000693022 25 6 -0.000160823 0.000496465 0.000031939 26 1 -0.000051501 -0.000096461 -0.000174904 27 1 -0.000102323 0.000184224 -0.000045225 28 1 0.000050764 0.000082852 -0.000170180 29 1 0.000013024 -0.000056230 -0.000206578 30 1 -0.000106897 0.000054302 0.000174999 31 6 -0.000175672 -0.000369785 0.002570730 32 8 -0.000225441 0.000542085 -0.000991616 33 8 0.000457742 -0.000359111 -0.001538666 34 6 -0.000263120 -0.000653474 0.000300344 35 1 0.000143723 -0.000158445 -0.000068509 36 1 -0.000128853 0.000183474 0.000198793 37 1 -0.000118536 0.000244369 -0.000254054 38 1 -0.000196702 -0.000129618 0.000043122 39 6 0.000302103 -0.001283253 0.000373389 40 8 -0.000015183 0.000428840 0.000187404 41 8 -0.000142785 0.001874762 -0.000475639 42 6 0.000543034 -0.001003814 0.000515106 43 1 0.000109591 0.000230105 0.000138303 44 1 -0.000340137 0.000195940 0.000013309 45 1 -0.000109376 0.000154422 -0.000245246 46 1 0.000177605 -0.000811957 0.000480955 ------------------------------------------------------------------- Cartesian Forces: Max 0.004508336 RMS 0.001002560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001954975 RMS 0.000498987 Search for a local minimum. Step number 15 out of a maximum of 249 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 14 15 DE= -1.48D-03 DEPred=-1.50D-03 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 1.2000D+00 3.2914D+00 Trust test= 9.90D-01 RLast= 1.10D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00054 0.00408 0.00504 0.00812 0.01092 Eigenvalues --- 0.01523 0.01527 0.01708 0.01814 0.01959 Eigenvalues --- 0.02161 0.02254 0.02524 0.02630 0.02679 Eigenvalues --- 0.02703 0.02730 0.02756 0.02773 0.02781 Eigenvalues --- 0.02790 0.02816 0.02828 0.02830 0.02856 Eigenvalues --- 0.02870 0.02873 0.02877 0.02881 0.02889 Eigenvalues --- 0.02890 0.02907 0.02914 0.03421 0.04421 Eigenvalues --- 0.04749 0.04921 0.05616 0.06054 0.06225 Eigenvalues --- 0.06727 0.10325 0.10354 0.10752 0.10759 Eigenvalues --- 0.13030 0.15634 0.15686 0.15878 0.15962 Eigenvalues --- 0.15986 0.15995 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16023 0.16077 0.16142 0.16176 0.17415 Eigenvalues --- 0.21211 0.21968 0.21989 0.21999 0.22007 Eigenvalues --- 0.22456 0.22648 0.23134 0.23614 0.24622 Eigenvalues --- 0.24901 0.24934 0.24979 0.25000 0.25015 Eigenvalues --- 0.25088 0.26492 0.26943 0.28185 0.28870 Eigenvalues --- 0.29048 0.30059 0.31493 0.31730 0.31923 Eigenvalues --- 0.31946 0.32005 0.32036 0.32066 0.32248 Eigenvalues --- 0.32889 0.33118 0.33130 0.33165 0.33190 Eigenvalues --- 0.33228 0.33386 0.33592 0.33670 0.33718 Eigenvalues --- 0.33741 0.34473 0.35292 0.41170 0.43541 Eigenvalues --- 0.44775 0.45673 0.49980 0.50043 0.50228 Eigenvalues --- 0.50545 0.52065 0.52078 0.52354 0.52605 Eigenvalues --- 0.54052 0.54865 0.55366 0.55874 0.56330 Eigenvalues --- 0.56524 0.56634 0.57383 0.57513 0.63285 Eigenvalues --- 0.99032 0.99241 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 RFO step: Lambda=-3.16583068D-04. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.97738 0.36480 -1.60459 1.15788 0.10452 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.09969510 RMS(Int)= 0.00239931 Iteration 2 RMS(Cart)= 0.00448266 RMS(Int)= 0.00006318 Iteration 3 RMS(Cart)= 0.00000853 RMS(Int)= 0.00006304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95645 -0.00175 0.00129 -0.00248 -0.00107 2.95538 R2 2.88900 -0.00088 -0.00371 -0.00229 -0.00589 2.88310 R3 2.90884 -0.00064 0.00036 -0.00172 -0.00136 2.90748 R4 2.06661 -0.00063 -0.00056 -0.00129 -0.00186 2.06476 R5 2.89413 0.00048 -0.00352 -0.00122 -0.00469 2.88944 R6 2.87787 0.00060 0.00330 0.00046 0.00376 2.88162 R7 2.07705 -0.00008 -0.00038 0.00003 -0.00035 2.07670 R8 2.55807 -0.00112 -0.00075 -0.00062 -0.00146 2.55660 R9 2.78498 0.00181 0.00529 0.00132 0.00661 2.79159 R10 2.05384 -0.00005 -0.00043 -0.00008 -0.00051 2.05333 R11 2.73264 0.00192 0.00331 0.00194 0.00510 2.73774 R12 2.56205 -0.00065 -0.00170 -0.00085 -0.00259 2.55946 R13 2.05337 -0.00016 -0.00097 0.00048 -0.00049 2.05288 R14 2.78069 0.00195 0.00683 0.00172 0.00856 2.78924 R15 2.66922 -0.00156 -0.00072 -0.00103 -0.00175 2.66747 R16 2.66684 -0.00140 -0.00189 -0.00007 -0.00196 2.66488 R17 2.62714 0.00029 0.00015 0.00046 0.00060 2.62774 R18 2.05217 -0.00015 -0.00077 0.00022 -0.00055 2.05162 R19 2.64261 -0.00061 0.00001 -0.00015 -0.00015 2.64247 R20 2.05460 -0.00020 -0.00042 -0.00024 -0.00066 2.05395 R21 2.63476 -0.00008 -0.00027 0.00028 0.00001 2.63477 R22 2.05356 -0.00016 -0.00035 -0.00020 -0.00054 2.05302 R23 2.63566 -0.00022 0.00045 0.00002 0.00048 2.63613 R24 2.05458 -0.00020 -0.00043 -0.00026 -0.00069 2.05389 R25 2.05072 0.00003 0.00025 -0.00065 -0.00041 2.05031 R26 2.66567 -0.00173 -0.00207 -0.00115 -0.00322 2.66244 R27 2.65955 -0.00077 0.00026 -0.00047 -0.00022 2.65933 R28 2.63241 0.00028 0.00111 0.00026 0.00137 2.63378 R29 2.05186 0.00006 0.00028 0.00042 0.00070 2.05256 R30 2.64078 -0.00085 -0.00118 -0.00009 -0.00128 2.63951 R31 2.05472 -0.00017 -0.00039 -0.00022 -0.00060 2.05412 R32 2.63706 0.00023 0.00121 0.00036 0.00158 2.63864 R33 2.05397 -0.00018 -0.00042 -0.00022 -0.00064 2.05332 R34 2.63468 -0.00060 -0.00108 -0.00002 -0.00110 2.63358 R35 2.05451 -0.00021 -0.00041 -0.00026 -0.00067 2.05384 R36 2.05179 0.00013 0.00000 0.00018 0.00018 2.05197 R37 2.28867 -0.00061 -0.00056 -0.00011 -0.00067 2.28800 R38 2.55926 -0.00098 -0.00100 -0.00092 -0.00192 2.55734 R39 2.71730 0.00053 0.00063 0.00068 0.00131 2.71861 R40 2.06087 -0.00022 -0.00045 -0.00038 -0.00083 2.06004 R41 2.06576 -0.00018 -0.00049 -0.00027 -0.00077 2.06499 R42 2.06690 -0.00036 -0.00088 -0.00046 -0.00135 2.06556 R43 2.28293 -0.00023 -0.00056 -0.00022 -0.00078 2.28215 R44 2.55956 -0.00053 0.00014 -0.00055 -0.00041 2.55915 R45 2.71429 0.00037 0.00220 0.00041 0.00261 2.71690 R46 2.06138 -0.00020 -0.00045 -0.00027 -0.00073 2.06065 R47 2.06611 -0.00032 -0.00078 -0.00047 -0.00124 2.06487 R48 2.06636 -0.00029 -0.00090 -0.00032 -0.00123 2.06514 A1 1.92366 0.00034 0.01037 0.00025 0.01093 1.93460 A2 1.96911 -0.00061 -0.00369 -0.00342 -0.00719 1.96192 A3 1.85431 0.00001 -0.00261 -0.00156 -0.00416 1.85015 A4 1.92595 0.00015 -0.00540 -0.00177 -0.00727 1.91867 A5 1.91376 0.00024 0.00563 0.00488 0.01040 1.92416 A6 1.87457 -0.00014 -0.00452 0.00198 -0.00242 1.87215 A7 1.95666 -0.00035 0.00503 -0.00279 0.00257 1.95923 A8 1.90975 -0.00054 -0.00394 -0.00277 -0.00685 1.90291 A9 1.84537 0.00002 0.00131 -0.00070 0.00055 1.84592 A10 1.98352 0.00076 -0.00211 0.00310 0.00080 1.98432 A11 1.88612 -0.00001 0.00156 0.00231 0.00381 1.88993 A12 1.87525 0.00010 -0.00178 0.00085 -0.00084 1.87440 A13 2.02114 0.00095 0.00769 0.00053 0.00855 2.02969 A14 2.12886 0.00091 -0.00522 0.00028 -0.00495 2.12390 A15 2.13173 -0.00189 -0.00468 -0.00156 -0.00625 2.12547 A16 2.08619 0.00016 0.00009 -0.00009 -0.00005 2.08614 A17 2.14316 -0.00081 0.00075 -0.00161 -0.00083 2.14233 A18 2.05320 0.00064 -0.00154 0.00152 -0.00007 2.05313 A19 2.14462 -0.00065 -0.00022 -0.00107 -0.00118 2.14344 A20 2.04281 0.00041 -0.00241 0.00166 -0.00077 2.04204 A21 2.09519 0.00023 0.00281 -0.00053 0.00225 2.09744 A22 2.03820 0.00078 0.00420 0.00044 0.00499 2.04319 A23 2.08251 -0.00009 -0.00517 0.00298 -0.00233 2.08018 A24 2.16105 -0.00069 0.00044 -0.00357 -0.00325 2.15780 A25 2.12122 -0.00134 0.00040 -0.00615 -0.00575 2.11546 A26 2.11605 0.00062 -0.00092 0.00545 0.00454 2.12058 A27 2.04591 0.00072 0.00051 0.00071 0.00123 2.04714 A28 2.11871 -0.00018 -0.00018 -0.00010 -0.00023 2.11848 A29 2.09086 -0.00043 0.00023 -0.00215 -0.00185 2.08901 A30 2.07315 0.00061 -0.00002 0.00235 0.00240 2.07555 A31 2.10298 -0.00027 -0.00022 -0.00037 -0.00059 2.10239 A32 2.08380 0.00026 0.00038 0.00042 0.00082 2.08462 A33 2.09635 0.00001 -0.00018 -0.00004 -0.00019 2.09615 A34 2.07839 0.00010 0.00005 0.00040 0.00045 2.07884 A35 2.10122 -0.00001 0.00005 -0.00010 -0.00005 2.10118 A36 2.10354 -0.00009 -0.00010 -0.00029 -0.00038 2.10316 A37 2.10410 -0.00024 -0.00035 -0.00026 -0.00060 2.10350 A38 2.09739 -0.00001 0.00009 -0.00015 -0.00007 2.09732 A39 2.08169 0.00025 0.00026 0.00041 0.00067 2.08236 A40 2.11611 -0.00014 0.00016 -0.00033 -0.00014 2.11597 A41 2.09701 -0.00000 0.00066 0.00095 0.00162 2.09863 A42 2.06959 0.00014 -0.00070 -0.00056 -0.00125 2.06834 A43 2.12458 0.00043 -0.00003 -0.00085 -0.00087 2.12370 A44 2.09941 -0.00090 0.00000 -0.00043 -0.00043 2.09898 A45 2.05891 0.00047 -0.00005 0.00122 0.00118 2.06009 A46 2.10993 -0.00011 0.00005 -0.00048 -0.00043 2.10950 A47 2.08912 0.00026 0.00206 -0.00006 0.00200 2.09112 A48 2.08386 -0.00016 -0.00211 0.00056 -0.00155 2.08231 A49 2.10088 -0.00002 0.00032 -0.00019 0.00013 2.10101 A50 2.08809 -0.00011 -0.00098 -0.00010 -0.00108 2.08701 A51 2.09419 0.00013 0.00067 0.00029 0.00096 2.09515 A52 2.08457 -0.00015 -0.00062 0.00026 -0.00036 2.08420 A53 2.09848 0.00010 0.00059 -0.00015 0.00045 2.09892 A54 2.10011 0.00005 0.00002 -0.00011 -0.00009 2.10003 A55 2.10005 -0.00012 -0.00002 -0.00017 -0.00019 2.09986 A56 2.09659 0.00005 -0.00013 -0.00002 -0.00015 2.09643 A57 2.08645 0.00007 0.00015 0.00020 0.00034 2.08679 A58 2.11198 -0.00008 0.00029 -0.00063 -0.00034 2.11163 A59 2.07743 -0.00007 0.00032 -0.00039 -0.00008 2.07735 A60 2.09332 0.00015 -0.00066 0.00103 0.00037 2.09369 A61 2.18856 -0.00037 0.00005 0.00010 0.00014 2.18871 A62 1.94115 0.00031 -0.00238 0.00001 -0.00237 1.93878 A63 2.15347 0.00005 0.00206 -0.00013 0.00193 2.15540 A64 2.00915 -0.00010 -0.00021 -0.00041 -0.00062 2.00853 A65 1.84279 -0.00014 -0.00046 -0.00073 -0.00119 1.84159 A66 1.92665 0.00033 -0.00112 0.00146 0.00034 1.92699 A67 1.92485 0.00000 0.00085 -0.00029 0.00056 1.92541 A68 1.93373 -0.00015 -0.00056 -0.00019 -0.00075 1.93298 A69 1.93315 -0.00006 0.00024 -0.00017 0.00007 1.93321 A70 1.90241 0.00001 0.00101 -0.00008 0.00093 1.90333 A71 2.19411 0.00040 0.00126 -0.00035 0.00089 2.19500 A72 1.92960 -0.00167 -0.00190 -0.00263 -0.00455 1.92505 A73 2.15904 0.00127 0.00067 0.00293 0.00358 2.16262 A74 2.00850 -0.00049 -0.00117 -0.00141 -0.00258 2.00593 A75 1.84530 -0.00038 -0.00148 -0.00098 -0.00245 1.84285 A76 1.93148 -0.00000 -0.00055 0.00031 -0.00024 1.93124 A77 1.91534 0.00007 0.00047 -0.00025 0.00021 1.91555 A78 1.93408 0.00005 -0.00064 0.00001 -0.00063 1.93346 A79 1.93073 0.00003 0.00062 0.00026 0.00087 1.93160 A80 1.90641 0.00021 0.00148 0.00061 0.00209 1.90851 D1 -0.87800 0.00045 0.03582 -0.00525 0.03049 -0.84751 D2 -3.09515 0.00013 0.03793 -0.00508 0.03283 -3.06233 D3 1.17326 0.00026 0.04114 -0.00437 0.03679 1.21004 D4 1.28358 0.00047 0.03387 -0.00986 0.02397 1.30755 D5 -0.93357 0.00015 0.03599 -0.00969 0.02630 -0.90727 D6 -2.94835 0.00028 0.03920 -0.00898 0.03027 -2.91808 D7 -2.95010 -0.00002 0.02501 -0.01029 0.01460 -2.93550 D8 1.11594 -0.00034 0.02713 -0.01013 0.01693 1.13287 D9 -0.89884 -0.00021 0.03033 -0.00942 0.02090 -0.87794 D10 0.60867 -0.00003 -0.01755 -0.00044 -0.01789 0.59079 D11 -2.58796 -0.00019 -0.02494 -0.00353 -0.02844 -2.61640 D12 -1.57770 0.00039 -0.01632 0.00504 -0.01123 -1.58893 D13 1.50885 0.00023 -0.02372 0.00195 -0.02179 1.48706 D14 2.64404 0.00032 -0.01091 0.00070 -0.01018 2.63386 D15 -0.55259 0.00016 -0.01831 -0.00239 -0.02074 -0.57333 D16 -1.33949 -0.00003 -0.05213 0.00181 -0.05048 -1.38997 D17 1.83276 -0.00019 -0.05061 0.00329 -0.04748 1.78528 D18 0.82083 0.00009 -0.04536 -0.00169 -0.04689 0.77395 D19 -2.29010 -0.00007 -0.04384 -0.00021 -0.04388 -2.33398 D20 2.90617 0.00038 -0.04429 0.00439 -0.03992 2.86625 D21 -0.20477 0.00023 -0.04277 0.00587 -0.03691 -0.24168 D22 0.61076 -0.00008 -0.02720 0.00838 -0.01877 0.59199 D23 -2.58786 -0.00054 -0.05140 -0.00623 -0.05759 -2.64544 D24 2.78766 -0.00048 -0.03012 0.00483 -0.02530 2.76236 D25 -0.41096 -0.00095 -0.05432 -0.00978 -0.06412 -0.47508 D26 -1.41601 0.00010 -0.03258 0.00938 -0.02325 -1.43927 D27 1.66855 -0.00037 -0.05678 -0.00523 -0.06207 1.60648 D28 1.09242 -0.00044 0.08555 0.01108 0.09676 1.18919 D29 -2.04524 0.00068 0.09879 0.01982 0.11873 -1.92650 D30 -1.10946 -0.00012 0.08366 0.01467 0.09821 -1.01125 D31 2.03606 0.00100 0.09690 0.02340 0.12018 2.15625 D32 3.08802 -0.00063 0.08423 0.00932 0.09353 -3.10164 D33 -0.04964 0.00049 0.09747 0.01805 0.11550 0.06586 D34 3.06244 -0.00038 -0.01697 -0.01191 -0.02893 3.03351 D35 -0.03968 -0.00021 -0.00027 -0.00611 -0.00643 -0.04610 D36 -0.02203 -0.00001 0.00727 0.00266 0.00987 -0.01215 D37 -3.12414 0.00016 0.02397 0.00847 0.03238 -3.09176 D38 -0.70294 -0.00005 0.03952 -0.00162 0.03795 -0.66499 D39 2.46501 0.00018 0.04194 0.00098 0.04297 2.50797 D40 2.37802 -0.00045 0.01461 -0.01708 -0.00251 2.37551 D41 -0.73722 -0.00022 0.01703 -0.01448 0.00250 -0.73472 D42 -0.27517 0.00032 0.01941 -0.00067 0.01869 -0.25648 D43 2.90257 0.00041 0.00995 -0.00277 0.00712 2.90969 D44 2.90520 0.00050 0.03577 0.00507 0.04079 2.94599 D45 -0.20025 0.00058 0.02631 0.00297 0.02922 -0.17102 D46 -0.05086 0.00010 -0.00793 0.00439 -0.00350 -0.05435 D47 -3.13468 0.00024 0.00012 0.00740 0.00753 -3.12716 D48 3.05354 0.00001 0.00180 0.00660 0.00836 3.06191 D49 -0.03028 0.00016 0.00985 0.00960 0.01938 -0.01090 D50 2.83214 -0.00045 0.10843 -0.01271 0.09572 2.92786 D51 -0.30449 -0.00052 0.10815 -0.01699 0.09117 -0.21332 D52 -0.36860 -0.00057 0.10060 -0.01588 0.08471 -0.28390 D53 2.77795 -0.00065 0.10032 -0.02015 0.08016 2.85811 D54 3.12959 -0.00006 0.00592 -0.00127 0.00467 3.13426 D55 -0.04526 0.00003 0.01695 0.00247 0.01938 -0.02588 D56 -0.01678 0.00001 0.00618 0.00286 0.00904 -0.00773 D57 3.09156 0.00010 0.01721 0.00659 0.02376 3.11532 D58 -3.12556 0.00001 -0.00639 0.00065 -0.00574 -3.13130 D59 -0.01774 0.00016 0.00113 0.00277 0.00390 -0.01384 D60 0.02079 -0.00006 -0.00666 -0.00343 -0.01010 0.01069 D61 3.12861 0.00010 0.00087 -0.00130 -0.00046 3.12815 D62 0.00472 0.00002 -0.00203 -0.00063 -0.00264 0.00207 D63 3.13429 0.00002 0.00205 0.00061 0.00268 3.13697 D64 -3.10395 -0.00004 -0.01288 -0.00425 -0.01717 -3.12112 D65 0.02562 -0.00004 -0.00880 -0.00300 -0.01184 0.01378 D66 0.00399 -0.00002 -0.00191 -0.00113 -0.00304 0.00095 D67 3.13671 -0.00000 0.00101 0.00064 0.00164 3.13835 D68 -3.12550 -0.00002 -0.00601 -0.00239 -0.00841 -3.13391 D69 0.00722 -0.00000 -0.00310 -0.00062 -0.00372 0.00350 D70 0.00002 -0.00003 0.00142 0.00056 0.00197 0.00200 D71 3.14031 0.00001 0.00140 0.00141 0.00280 -3.14008 D72 -3.13269 -0.00005 -0.00150 -0.00122 -0.00272 -3.13541 D73 0.00760 -0.00001 -0.00152 -0.00037 -0.00190 0.00570 D74 -0.01284 0.00007 0.00300 0.00179 0.00480 -0.00804 D75 -3.12118 -0.00008 -0.00439 -0.00032 -0.00474 -3.12591 D76 3.13005 0.00004 0.00303 0.00095 0.00398 3.13403 D77 0.02171 -0.00011 -0.00437 -0.00116 -0.00555 0.01616 D78 -3.10455 0.00017 0.00442 0.00218 0.00661 -3.09795 D79 0.01196 0.00017 0.00463 0.00259 0.00722 0.01918 D80 0.01128 -0.00008 0.00206 -0.00038 0.00167 0.01295 D81 3.12779 -0.00008 0.00227 0.00002 0.00229 3.13007 D82 3.10704 -0.00016 -0.00462 -0.00255 -0.00717 3.09988 D83 -0.06699 -0.00019 -0.00674 -0.00230 -0.00904 -0.07602 D84 -0.00917 0.00005 -0.00228 -0.00002 -0.00230 -0.01148 D85 3.09998 0.00003 -0.00440 0.00024 -0.00417 3.09581 D86 -0.00696 0.00005 -0.00031 0.00052 0.00021 -0.00675 D87 3.12663 0.00004 0.00086 0.00044 0.00130 3.12793 D88 -3.12355 0.00005 -0.00057 0.00013 -0.00045 -3.12399 D89 0.01004 0.00004 0.00060 0.00005 0.00064 0.01068 D90 0.00021 -0.00001 -0.00126 -0.00025 -0.00151 -0.00130 D91 -3.13355 -0.00005 -0.00059 -0.00042 -0.00101 -3.13457 D92 -3.13335 0.00001 -0.00243 -0.00016 -0.00260 -3.13594 D93 0.01607 -0.00004 -0.00176 -0.00033 -0.00210 0.01397 D94 0.00189 -0.00002 0.00103 -0.00015 0.00089 0.00278 D95 -3.12460 -0.00005 0.00101 -0.00022 0.00080 -3.12380 D96 3.13565 0.00003 0.00037 0.00002 0.00039 3.13604 D97 0.00916 0.00000 0.00035 -0.00005 0.00030 0.00946 D98 0.00273 -0.00001 0.00077 0.00027 0.00104 0.00377 D99 -3.10613 0.00002 0.00289 0.00005 0.00293 -3.10320 D100 3.12931 0.00002 0.00078 0.00034 0.00112 3.13044 D101 0.02045 0.00005 0.00290 0.00011 0.00302 0.02347 D102 -3.13892 -0.00048 -0.01894 -0.00446 -0.02341 3.12086 D103 0.00652 0.00061 -0.00600 0.00406 -0.00193 0.00458 D104 -3.11154 -0.00006 -0.01479 0.00129 -0.01351 -3.12504 D105 -1.02076 -0.00014 -0.01633 0.00141 -0.01492 -1.03568 D106 1.08253 0.00009 -0.01525 0.00207 -0.01318 1.06935 D107 -3.07353 0.00038 0.00652 0.00888 0.01541 -3.05812 D108 0.09798 0.00025 0.00801 0.01040 0.01840 0.11639 D109 -3.06513 -0.00011 -0.02080 0.00095 -0.01985 -3.08497 D110 -0.96983 -0.00028 -0.02273 0.00054 -0.02219 -0.99202 D111 1.13538 0.00003 -0.02093 0.00134 -0.01960 1.11578 Item Value Threshold Converged? Maximum Force 0.001955 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.396443 0.001800 NO RMS Displacement 0.101048 0.001200 NO Predicted change in Energy=-8.038053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074946 -0.247841 -0.164584 2 6 0 -0.012622 0.118719 1.353248 3 6 0 1.319910 -0.082864 2.075494 4 6 0 2.436569 0.166813 1.353649 5 1 0 3.407017 0.138968 1.841603 6 6 0 2.397617 0.547868 -0.043545 7 6 0 1.291204 0.407327 -0.811999 8 6 0 1.236490 0.772946 -2.240956 9 6 0 2.220032 1.602199 -2.821896 10 6 0 2.176766 1.941875 -4.169615 11 6 0 1.146705 1.467190 -4.987532 12 6 0 0.162718 0.649492 -4.433361 13 6 0 0.202375 0.310427 -3.080794 14 1 0 -0.571706 -0.339925 -2.687067 15 1 0 -0.644978 0.269768 -5.053624 16 1 0 1.112341 1.735729 -6.039670 17 1 0 2.948226 2.586208 -4.583184 18 1 0 3.020239 2.000283 -2.205552 19 1 0 3.315136 0.939272 -0.473770 20 6 0 1.380808 -0.409539 3.514879 21 6 0 0.489849 0.165598 4.442468 22 6 0 0.595334 -0.114729 5.803638 23 6 0 1.585987 -0.981021 6.271722 24 6 0 2.470379 -1.566211 5.363386 25 6 0 2.368063 -1.286110 4.002034 26 1 0 3.035730 -1.771846 3.296793 27 1 0 3.235005 -2.254845 5.713196 28 1 0 1.662357 -1.203312 7.332567 29 1 0 -0.095214 0.350569 6.502345 30 1 0 -0.276524 0.854589 4.099355 31 6 0 -1.172595 -0.644915 1.983018 32 8 0 -1.216171 -1.843637 2.147644 33 8 0 -2.183325 0.191687 2.314538 34 6 0 -3.336670 -0.444516 2.893055 35 1 0 -4.049300 0.358765 3.080872 36 1 0 -3.754640 -1.178702 2.199971 37 1 0 -3.065278 -0.947500 3.824775 38 1 0 -0.265457 1.187611 1.388129 39 6 0 0.110635 -1.767911 -0.399783 40 8 0 1.080462 -2.477806 -0.281769 41 8 0 -1.103779 -2.209167 -0.805328 42 6 0 -1.212723 -3.635320 -0.951116 43 1 0 -2.217702 -3.814762 -1.334390 44 1 0 -0.459348 -4.010119 -1.648185 45 1 0 -1.078621 -4.117224 0.020505 46 1 0 -0.844360 0.129154 -0.619087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563920 0.000000 3 C 2.568093 1.529025 0.000000 4 C 2.837998 2.449663 1.352896 0.000000 5 H 3.908593 3.454392 2.111854 1.086574 0.000000 6 C 2.458171 2.818590 2.459594 1.448748 2.177124 7 C 1.525673 2.543924 2.928947 2.461654 3.404450 8 C 2.588921 3.860905 4.401262 3.837808 4.666948 9 C 3.883987 4.961580 5.256813 4.420678 5.029732 10 C 5.025215 6.214445 6.620813 5.807305 6.395212 11 C 5.229803 6.585431 7.233188 6.600402 7.315072 12 C 4.362954 5.813544 6.651363 6.236414 7.082463 13 C 2.971899 4.443389 5.290640 4.967548 5.876148 14 H 2.605679 4.104519 5.130914 5.062992 6.047183 15 H 4.968796 6.439775 7.403342 7.110533 7.998745 16 H 6.287080 7.650849 8.319030 7.673085 8.362395 17 H 5.984280 7.077878 7.356179 6.431272 6.890382 18 H 4.230173 5.040197 5.055490 4.046010 4.471416 19 H 3.464631 3.883977 3.394766 2.169800 2.451506 20 C 3.907668 2.625519 1.477245 2.473405 2.684443 21 C 4.644136 3.130169 2.520575 3.651099 3.908334 22 C 5.992345 4.497787 3.798037 4.824087 4.864941 23 C 6.651829 5.287378 4.299513 5.121372 4.918991 24 C 6.167223 5.008541 3.786044 4.368353 4.023416 25 C 4.867966 3.828482 2.501596 3.021526 2.788859 26 H 4.803121 4.079712 2.699679 2.809484 2.430358 27 H 6.968668 5.932119 4.649512 5.050503 4.555125 28 H 7.722698 6.348667 5.386045 6.182565 5.915761 29 H 6.695893 5.154976 4.667703 5.740450 5.833773 30 H 4.418151 2.855216 2.742888 3.920818 4.379273 31 C 2.515198 1.524889 2.556763 3.752475 4.648367 32 O 3.091916 2.435249 3.088241 4.244390 5.039667 33 O 3.382161 2.375154 3.522098 4.718829 5.610559 34 C 4.585516 3.706418 4.741617 6.006145 6.850060 35 H 5.283025 4.397395 5.480350 6.714659 7.561796 36 H 4.596014 4.050054 5.193016 6.392006 7.290679 37 H 5.124988 4.069887 4.799734 6.133390 6.855945 38 H 2.141801 1.098942 2.144754 2.888627 3.846083 39 C 1.538572 2.578309 3.229353 3.496805 4.418837 40 O 2.448988 3.257307 3.368942 3.392289 4.095006 41 O 2.376288 3.356952 4.323722 4.779176 5.732997 42 C 3.708334 4.565430 5.309854 5.751999 6.586845 43 H 4.398592 5.249576 6.170014 6.688851 7.573399 44 H 4.079372 5.124008 5.696918 5.902889 6.659002 45 H 4.041918 4.566812 5.123670 5.699719 6.446124 46 H 1.092621 2.140561 3.462627 3.828525 4.912158 6 7 8 9 10 6 C 0.000000 7 C 1.354409 0.000000 8 C 2.495494 1.476004 0.000000 9 C 2.976976 2.515974 1.411562 0.000000 10 C 4.360790 3.796399 2.443408 1.390539 0.000000 11 C 5.181983 4.310367 2.834382 2.420793 1.398334 12 C 4.927026 3.800840 2.444354 2.781549 2.407531 13 C 3.755043 2.518406 1.410193 2.409698 2.783051 14 H 4.073483 2.746762 2.169578 3.403502 3.867642 15 H 5.868187 4.664666 3.421142 3.868368 3.397006 16 H 6.246316 5.396776 3.920790 3.405713 2.161620 17 H 5.006629 4.659945 3.421111 2.144919 1.086902 18 H 2.677956 2.732958 2.165496 1.085671 2.138317 19 H 1.086339 2.119827 2.733383 2.674401 3.995044 20 C 3.822684 4.404222 5.877817 6.701202 8.075528 21 C 4.889788 5.320717 6.752370 7.604495 8.953705 22 C 6.154414 6.672589 8.118777 8.943563 10.305161 23 C 6.548193 7.224508 8.698519 9.474646 10.858815 24 C 5.805990 6.589437 8.051096 8.780680 10.162233 25 C 4.441965 5.215580 6.670464 7.411495 8.788193 26 H 4.116566 4.967327 6.354518 7.034764 8.383126 27 H 6.457281 7.310520 8.742432 9.420975 10.788990 28 H 7.616709 8.310587 9.784646 10.549645 11.935535 29 H 7.007268 7.444797 8.854216 9.688571 11.026553 30 H 4.940520 5.174864 6.518851 7.395636 8.693486 31 C 4.275056 3.871646 5.065173 6.296558 7.467570 32 O 4.855932 4.484781 5.667615 6.955401 8.108631 33 O 5.164538 4.679112 5.725864 6.911009 8.007359 34 C 6.518473 5.989180 6.982411 8.229620 9.272224 35 H 7.166623 6.608917 7.512188 8.700191 9.687089 36 H 6.772346 6.086706 6.960038 8.285485 9.246145 37 H 6.858808 6.504934 7.632707 8.866436 9.986880 38 H 3.090458 2.805815 3.949436 4.906511 6.117343 39 C 3.274144 2.509049 3.333679 4.655516 5.678296 40 O 3.308527 2.941012 3.798703 4.939363 5.987555 41 O 4.521209 3.547116 4.053502 5.444334 6.269892 42 C 5.599760 4.757311 5.205299 6.535690 7.276845 43 H 6.480740 5.514649 5.813808 7.158885 7.777450 44 H 5.613587 4.824673 5.109300 6.328886 6.980898 45 H 5.818197 5.175007 5.864103 7.188335 8.054026 46 H 3.319185 2.162228 2.715670 4.051263 5.001941 11 12 13 14 15 11 C 0.000000 12 C 1.394263 0.000000 13 C 2.421881 1.394981 0.000000 14 H 3.392748 2.137256 1.084979 0.000000 15 H 2.155995 1.086871 2.147491 2.444931 0.000000 16 H 1.086410 2.159149 3.408001 4.287691 2.491886 17 H 2.158976 3.395935 3.869890 4.954537 4.300968 18 H 3.396134 3.866936 3.400296 4.313988 4.953787 19 H 5.035359 5.069524 4.108686 4.652158 6.091454 20 C 8.710219 8.110475 6.738691 6.502407 8.830884 21 C 9.542039 8.895027 7.530146 7.225838 9.564228 22 C 10.920432 10.274597 8.903276 8.573493 10.934641 23 C 11.530720 10.921678 9.542106 9.237237 11.610562 24 C 10.867159 10.305866 8.942583 8.692977 11.026802 25 C 9.480753 8.931181 7.576648 7.367604 9.669753 26 H 9.093394 8.594903 7.282677 7.132362 9.351218 27 H 11.520423 10.992122 9.649442 9.419257 11.719743 28 H 12.616748 12.004951 10.623608 10.301919 12.685089 29 H 11.610619 10.942830 9.587843 9.227628 11.569321 30 H 9.218047 8.546475 7.216648 6.897067 9.179042 31 C 7.643868 6.680454 5.333425 4.718452 7.115432 32 O 8.213130 7.171238 5.829995 5.104011 7.526687 33 O 8.126269 7.158745 5.900447 5.281665 7.527445 34 C 9.266009 8.192614 6.984387 6.228461 8.420518 35 H 9.660550 8.619124 7.486335 6.771333 8.818580 36 H 9.093082 7.917643 6.764758 5.892178 8.023884 37 H 10.061227 9.009281 7.742533 6.999367 9.282541 38 H 6.536163 5.861966 4.578165 4.362840 6.517872 39 C 5.708482 4.702797 3.393483 2.781439 5.136276 40 O 6.140976 5.278064 4.047199 3.617410 5.770347 41 O 6.005923 4.789422 3.637601 2.705201 4.940004 42 C 6.920634 5.690121 4.701804 3.779426 5.692330 43 H 7.250083 5.932923 5.091551 4.075971 5.743653 44 H 6.612985 5.464077 4.599714 3.816049 5.472560 45 H 7.824206 6.640739 5.555457 4.675030 6.721647 46 H 4.983774 3.979151 2.681141 2.137971 4.441244 16 17 18 19 20 16 H 0.000000 17 H 2.493018 0.000000 18 H 4.290748 2.449822 0.000000 19 H 6.038700 4.442332 2.052262 0.000000 20 C 9.796104 8.775531 6.420149 4.633599 0.000000 21 C 10.617345 9.662576 7.346096 5.722780 1.408904 22 C 11.998143 10.987140 8.631372 6.922001 2.437683 23 C 12.616475 11.506946 9.099969 7.223513 2.822919 24 C 11.948923 10.789124 8.385169 6.408077 2.437628 25 C 10.561447 9.435964 7.054066 5.087445 1.407256 26 H 10.157365 9.005240 6.671207 4.652459 2.154579 27 H 12.592071 11.381278 8.992153 6.963286 3.416987 28 H 13.702452 12.569767 10.152959 8.262036 3.909486 29 H 12.675922 11.711088 9.394418 7.787377 3.417800 30 H 10.271572 9.422527 7.206464 5.815554 2.164805 31 C 8.674787 8.398592 6.490074 5.355856 2.986949 32 O 9.233956 9.070270 7.188408 5.928671 3.266538 33 O 9.112534 8.924412 7.125961 6.210203 3.808587 34 C 10.214731 10.226405 8.507828 7.582671 4.758412 35 H 10.569903 10.614360 8.978822 8.198011 5.501339 36 H 10.003654 10.252520 8.684098 7.849614 5.356624 37 H 11.043527 10.924427 9.060231 7.921305 4.489222 38 H 7.574362 6.923902 4.936677 4.043388 3.127962 39 C 6.714703 6.671666 5.091746 4.195610 4.333946 40 O 7.135006 6.901808 5.245661 4.087427 4.333875 41 O 6.918939 7.327111 6.057030 5.435937 5.298681 42 C 7.755480 8.319425 7.159023 6.454167 6.089104 43 H 8.002300 8.843862 7.874624 7.345326 6.932549 44 H 7.400684 7.983566 6.967289 6.334229 6.558016 45 H 8.705349 9.074440 7.692846 6.716961 5.657417 46 H 5.982682 6.011231 4.577458 4.240144 4.725594 21 22 23 24 25 21 C 0.000000 22 C 1.393734 0.000000 23 C 2.421244 1.396767 0.000000 24 C 2.787427 2.411724 1.396306 0.000000 25 C 2.414358 2.785764 2.419959 1.393630 0.000000 26 H 3.398201 3.871155 3.402552 2.152374 1.085856 27 H 3.874168 3.399432 2.157275 1.086848 2.148979 28 H 3.406077 2.158975 1.086571 2.159229 3.405484 29 H 2.149327 1.086991 2.157025 3.399050 3.872726 30 H 1.086169 2.145762 3.399646 3.873438 3.403808 31 C 3.077263 4.243089 5.110354 5.054397 4.125993 32 O 3.494817 4.431362 5.060060 4.899858 4.073859 33 O 3.416815 4.470868 5.589478 5.834607 5.074117 34 C 4.173149 4.903153 5.994646 6.409567 5.872146 35 H 4.742903 5.404654 6.613094 7.170887 6.688550 36 H 4.985140 5.748107 6.718670 6.993441 6.383295 37 H 3.776170 4.243758 5.255753 5.778721 5.446767 38 H 3.308170 4.683351 5.655112 5.556168 4.459510 39 C 5.227777 6.438196 6.877851 6.230825 4.970322 40 O 5.445625 6.546118 6.741229 5.884781 4.629150 41 O 5.976498 7.138074 7.669930 7.158284 6.001371 42 C 6.814432 7.828815 8.188252 7.597328 6.547864 43 H 7.519720 8.517914 8.963876 8.479050 7.476680 44 H 7.445377 8.474437 8.722600 7.982362 6.880367 45 H 6.352671 7.229573 7.484224 6.902857 5.978914 46 H 5.234576 6.586623 7.390692 7.046399 5.803223 26 27 28 29 30 26 H 0.000000 27 H 2.472246 0.000000 28 H 4.300797 2.490242 0.000000 29 H 4.958126 4.301313 2.488548 0.000000 30 H 4.302708 4.960232 4.295099 2.461964 0.000000 31 C 4.550382 5.994417 6.080002 4.751426 2.744146 32 O 4.405038 5.717973 5.964844 5.003449 3.460135 33 O 5.662051 6.847970 6.474249 4.682219 2.694606 34 C 6.521679 7.376815 6.728693 4.915910 3.536570 35 H 7.401607 8.174423 7.289720 5.228895 3.939161 36 H 6.903910 7.896580 7.462439 5.851537 4.454124 37 H 6.179046 6.705881 5.892417 4.204241 3.331676 38 H 4.826927 6.542931 6.690988 5.185058 2.731625 39 C 4.713902 6.882391 7.906696 7.222859 5.222034 40 O 4.138546 6.374275 7.742160 7.443529 5.669261 41 O 5.844158 7.830600 8.653819 7.808427 5.841821 42 C 6.290201 8.130256 9.099459 8.525856 6.822245 43 H 7.295198 9.046205 9.848384 9.125204 7.422708 44 H 6.455869 8.421351 9.645397 9.250909 7.532133 45 H 5.758710 7.381230 8.334872 7.933631 6.480687 46 H 5.831211 7.900790 8.443216 7.164149 4.807535 31 32 33 34 35 31 C 0.000000 32 O 1.210758 0.000000 33 O 1.353286 2.259598 0.000000 34 C 2.356172 2.647583 1.438624 0.000000 35 H 3.238532 3.707845 2.024116 1.090127 0.000000 36 H 2.645553 2.624634 2.088090 1.092745 1.796278 37 H 2.658171 2.652362 2.087200 1.093046 1.796670 38 H 2.129541 3.266372 2.351237 3.789590 4.227272 39 C 2.930109 2.873244 4.058302 4.947531 5.826042 40 O 3.683071 3.402755 4.951697 5.807308 6.757806 41 O 3.197889 2.977632 4.082044 4.666673 5.511164 42 C 4.189663 3.579450 5.123724 5.428631 6.344747 43 H 4.705887 4.124677 5.419178 5.521045 6.345677 44 H 5.001895 4.435622 6.027474 6.450997 7.371491 45 H 3.989639 3.116543 5.004965 5.180648 6.182658 46 H 2.734570 3.418325 3.225352 4.344634 4.900414 36 37 38 39 40 36 H 0.000000 37 H 1.780074 0.000000 38 H 4.293357 4.281931 0.000000 39 C 4.695342 5.348493 3.474648 0.000000 40 O 5.587926 6.032636 4.246803 1.207660 0.000000 41 O 4.137723 5.184317 4.129423 1.354244 2.262120 42 C 4.735575 5.784935 5.443349 2.354244 2.654536 43 H 4.669336 5.962932 6.020557 3.237939 3.711246 44 H 5.803807 6.791450 6.022723 2.628857 2.566337 45 H 4.532777 5.335394 5.538312 2.666504 2.727764 46 H 4.257617 5.083263 2.341874 2.135173 3.258061 41 42 43 44 45 41 O 0.000000 42 C 1.437719 0.000000 43 H 2.024517 1.090450 0.000000 44 H 2.090245 1.092681 1.796787 0.000000 45 H 2.079258 1.092823 1.795753 1.783114 0.000000 46 H 2.360027 3.796999 4.237004 4.282623 4.300660 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873516 0.378204 -0.211865 2 6 0 0.558610 0.103310 -0.776926 3 6 0 1.231481 -1.088206 -0.094687 4 6 0 0.417303 -2.100101 0.284139 5 1 0 0.849016 -3.014833 0.681044 6 6 0 -1.020921 -2.053517 0.116175 7 6 0 -1.691308 -0.908564 -0.156017 8 6 0 -3.157178 -0.837166 -0.313229 9 6 0 -3.927605 -2.000869 -0.524763 10 6 0 -5.309685 -1.938712 -0.664727 11 6 0 -5.974045 -0.709932 -0.600965 12 6 0 -5.231937 0.452541 -0.396269 13 6 0 -3.845005 0.392717 -0.259115 14 1 0 -3.301463 1.315672 -0.086209 15 1 0 -5.730832 1.416645 -0.342446 16 1 0 -7.053567 -0.662349 -0.713464 17 1 0 -5.871528 -2.854184 -0.830860 18 1 0 -3.435387 -2.965799 -0.597645 19 1 0 -1.562573 -2.986832 0.241346 20 6 0 2.700412 -1.183407 0.029545 21 6 0 3.559396 -0.758140 -1.003076 22 6 0 4.940869 -0.903305 -0.889256 23 6 0 5.499489 -1.468252 0.259541 24 6 0 4.661555 -1.885739 1.295514 25 6 0 3.279771 -1.743277 1.183347 26 1 0 2.635747 -2.036828 2.006842 27 1 0 5.084961 -2.311617 2.201380 28 1 0 6.577146 -1.574522 0.348983 29 1 0 5.583311 -0.579630 -1.704149 30 1 0 3.142606 -0.331714 -1.910936 31 6 0 1.375083 1.389423 -0.709315 32 8 0 1.750197 1.929502 0.307316 33 8 0 1.608703 1.883397 -1.947377 34 6 0 2.352015 3.114615 -1.982448 35 1 0 2.434036 3.375770 -3.037648 36 1 0 1.822718 3.895132 -1.430425 37 1 0 3.341539 2.973285 -1.540162 38 1 0 0.418560 -0.141485 -1.839063 39 6 0 -0.839153 1.038545 1.177370 40 8 0 -0.651000 0.468591 2.225317 41 8 0 -1.094049 2.364535 1.073670 42 6 0 -0.980462 3.101459 2.302929 43 1 0 -1.270932 4.123936 2.059515 44 1 0 -1.640638 2.682167 3.066025 45 1 0 0.052039 3.068202 2.659435 46 1 0 -1.336571 1.091004 -0.898392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3571049 0.1298412 0.1139113 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.0518149562 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.39D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999933 -0.011037 -0.001703 -0.003001 Ang= -1.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27243219 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000351692 0.001220901 0.000503385 2 6 -0.000009728 -0.000495483 0.000028420 3 6 -0.000038087 -0.000257722 -0.000971501 4 6 0.000313874 0.000007044 0.000740950 5 1 -0.000065382 0.000047059 0.000149504 6 6 0.000204512 -0.000397065 -0.000044779 7 6 -0.000617858 0.000659203 0.000220666 8 6 -0.000112836 0.000118504 -0.001009403 9 6 -0.000622891 0.000085755 -0.000190625 10 6 -0.000092890 -0.000260933 0.000136358 11 6 0.000044863 -0.000126105 0.000479228 12 6 0.000174622 0.000123098 0.000072825 13 6 0.000866725 0.000133806 0.000359949 14 1 0.000101761 -0.000216348 -0.000025452 15 1 0.000034659 0.000000927 -0.000081871 16 1 -0.000034569 0.000014916 -0.000033338 17 1 -0.000025178 0.000042141 -0.000067234 18 1 -0.000458533 0.000473927 -0.000461647 19 1 -0.000000730 -0.000998571 0.000405274 20 6 -0.000199055 0.000216348 0.001069613 21 6 0.000800216 -0.000396951 -0.000823154 22 6 0.000328950 -0.000249123 0.000169029 23 6 -0.000326572 0.000273472 -0.000357851 24 6 -0.000179090 0.000106713 -0.000274221 25 6 -0.000315596 0.000321262 -0.000017873 26 1 0.000068377 0.000041940 -0.000064856 27 1 0.000035436 -0.000000917 0.000040589 28 1 0.000040983 0.000026025 0.000034269 29 1 -0.000061797 -0.000000776 -0.000002057 30 1 -0.000276152 0.000049505 0.000013530 31 6 -0.000168438 0.000131628 0.000416864 32 8 0.000009855 0.000199754 -0.000123802 33 8 0.000338747 -0.000288042 -0.000228321 34 6 0.000052213 -0.000039888 0.000039797 35 1 -0.000085379 0.000032318 0.000049917 36 1 -0.000106762 -0.000061313 -0.000036593 37 1 -0.000040135 -0.000009504 0.000021704 38 1 0.000062392 0.000043029 0.000168584 39 6 0.000358415 -0.000549097 -0.001264259 40 8 -0.000332464 -0.000114908 0.000577872 41 8 -0.000044773 0.000360996 0.000271540 42 6 0.000023773 -0.000162861 0.000107359 43 1 -0.000102971 -0.000032107 0.000029815 44 1 0.000015252 0.000099109 -0.000135328 45 1 -0.000051724 0.000046744 0.000045442 46 1 0.000142276 -0.000218411 0.000061682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001264259 RMS 0.000346864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001648755 RMS 0.000335048 Search for a local minimum. Step number 16 out of a maximum of 249 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 12 13 15 16 DE= -5.94D-06 DEPred=-8.04D-05 R= 7.40D-02 Trust test= 7.40D-02 RLast= 3.86D-01 DXMaxT set to 6.00D-01 ITU= -1 1 -1 1 1 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00114 0.00200 0.00454 0.00720 0.01117 Eigenvalues --- 0.01506 0.01529 0.01537 0.01825 0.01929 Eigenvalues --- 0.02153 0.02212 0.02486 0.02634 0.02674 Eigenvalues --- 0.02682 0.02742 0.02756 0.02768 0.02775 Eigenvalues --- 0.02785 0.02800 0.02828 0.02830 0.02869 Eigenvalues --- 0.02870 0.02874 0.02878 0.02889 0.02890 Eigenvalues --- 0.02896 0.02907 0.02920 0.03873 0.04468 Eigenvalues --- 0.04768 0.04893 0.05864 0.06081 0.06272 Eigenvalues --- 0.06685 0.10291 0.10344 0.10758 0.10774 Eigenvalues --- 0.12963 0.15564 0.15678 0.15829 0.15970 Eigenvalues --- 0.15984 0.15991 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16023 Eigenvalues --- 0.16025 0.16079 0.16182 0.16275 0.17364 Eigenvalues --- 0.20411 0.21809 0.21993 0.22006 0.22010 Eigenvalues --- 0.22162 0.22776 0.23035 0.23675 0.24715 Eigenvalues --- 0.24897 0.24934 0.24992 0.24999 0.25038 Eigenvalues --- 0.25227 0.26463 0.27040 0.27721 0.29019 Eigenvalues --- 0.29204 0.30099 0.31594 0.31745 0.31923 Eigenvalues --- 0.31944 0.32008 0.32036 0.32067 0.32535 Eigenvalues --- 0.32955 0.33120 0.33130 0.33166 0.33191 Eigenvalues --- 0.33228 0.33346 0.33589 0.33673 0.33720 Eigenvalues --- 0.33749 0.34415 0.35694 0.40072 0.43694 Eigenvalues --- 0.44967 0.47054 0.49474 0.49999 0.50085 Eigenvalues --- 0.50586 0.51950 0.52181 0.52299 0.52571 Eigenvalues --- 0.54096 0.54877 0.55431 0.56317 0.56451 Eigenvalues --- 0.56580 0.57128 0.57369 0.57548 0.61866 Eigenvalues --- 0.98997 0.99221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.37124882D-03. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.01519 0.57283 0.43822 -2.00000 2.06800 RFO-DIIS coefs: -0.09425 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06398071 RMS(Int)= 0.00061864 Iteration 2 RMS(Cart)= 0.00182475 RMS(Int)= 0.00005852 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00005852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95538 -0.00028 0.00303 -0.00636 -0.00327 2.95211 R2 2.88310 -0.00019 -0.00013 -0.00575 -0.00577 2.87734 R3 2.90748 0.00040 0.00155 -0.00148 0.00007 2.90755 R4 2.06476 -0.00022 -0.00027 0.00070 0.00042 2.06518 R5 2.88944 -0.00062 -0.00222 0.00327 0.00109 2.89053 R6 2.88162 0.00008 -0.00082 0.00527 0.00445 2.88607 R7 2.07670 0.00003 0.00072 -0.00142 -0.00070 2.07600 R8 2.55660 -0.00052 0.00078 -0.00316 -0.00247 2.55413 R9 2.79159 -0.00030 -0.00350 0.01279 0.00929 2.80088 R10 2.05333 0.00001 0.00008 -0.00048 -0.00040 2.05293 R11 2.73774 0.00028 -0.00297 0.01025 0.00716 2.74489 R12 2.55946 0.00079 0.00193 -0.00551 -0.00360 2.55586 R13 2.05288 -0.00052 -0.00116 0.00078 -0.00037 2.05251 R14 2.78924 0.00090 -0.00034 0.00642 0.00609 2.79533 R15 2.66747 -0.00010 0.00138 -0.00532 -0.00394 2.66352 R16 2.66488 -0.00081 -0.00083 -0.00324 -0.00406 2.66082 R17 2.62774 -0.00032 -0.00130 0.00322 0.00191 2.62965 R18 2.05162 -0.00043 -0.00120 0.00120 -0.00000 2.05162 R19 2.64247 -0.00050 -0.00059 0.00020 -0.00041 2.64206 R20 2.05395 0.00003 0.00051 -0.00129 -0.00078 2.05317 R21 2.63477 -0.00053 -0.00161 0.00324 0.00163 2.63641 R22 2.05302 0.00004 0.00045 -0.00109 -0.00063 2.05238 R23 2.63613 -0.00022 -0.00027 0.00015 -0.00011 2.63602 R24 2.05389 0.00002 0.00050 -0.00132 -0.00082 2.05307 R25 2.05031 0.00005 0.00000 0.00215 0.00215 2.05246 R26 2.66244 -0.00098 -0.00058 -0.00275 -0.00333 2.65911 R27 2.65933 -0.00065 -0.00057 0.00022 -0.00036 2.65897 R28 2.63378 -0.00010 -0.00070 0.00233 0.00162 2.63540 R29 2.05256 0.00022 0.00023 0.00005 0.00027 2.05284 R30 2.63951 -0.00052 -0.00073 -0.00073 -0.00146 2.63805 R31 2.05412 0.00004 0.00046 -0.00114 -0.00068 2.05344 R32 2.63864 -0.00009 -0.00068 0.00236 0.00168 2.64032 R33 2.05332 0.00003 0.00051 -0.00131 -0.00080 2.05252 R34 2.63358 -0.00033 -0.00052 -0.00068 -0.00120 2.63238 R35 2.05384 0.00004 0.00056 -0.00139 -0.00084 2.05301 R36 2.05197 0.00007 0.00008 0.00021 0.00028 2.05226 R37 2.28800 -0.00021 -0.00028 -0.00026 -0.00054 2.28746 R38 2.55734 -0.00038 0.00056 -0.00321 -0.00264 2.55470 R39 2.71861 0.00021 -0.00067 0.00236 0.00170 2.72030 R40 2.06004 0.00009 0.00082 -0.00193 -0.00111 2.05893 R41 2.06499 0.00011 0.00100 -0.00219 -0.00120 2.06379 R42 2.06556 0.00001 0.00065 -0.00215 -0.00151 2.06405 R43 2.28215 -0.00014 0.00014 -0.00087 -0.00072 2.28142 R44 2.55915 -0.00005 -0.00017 0.00043 0.00026 2.55941 R45 2.71690 0.00005 -0.00088 0.00392 0.00304 2.71993 R46 2.06065 0.00009 0.00076 -0.00182 -0.00106 2.05959 R47 2.06487 0.00006 0.00104 -0.00263 -0.00159 2.06328 R48 2.06514 0.00001 0.00068 -0.00216 -0.00147 2.06367 A1 1.93460 0.00014 0.00820 -0.00662 0.00176 1.93636 A2 1.96192 -0.00019 0.00163 -0.00988 -0.00830 1.95362 A3 1.85015 0.00002 -0.00594 0.01665 0.01076 1.86091 A4 1.91867 0.00037 0.00098 -0.00523 -0.00424 1.91443 A5 1.92416 -0.00013 -0.00049 0.00396 0.00329 1.92745 A6 1.87215 -0.00024 -0.00536 0.00243 -0.00279 1.86936 A7 1.95923 0.00009 0.00624 -0.00726 -0.00086 1.95837 A8 1.90291 0.00001 -0.00284 0.00256 -0.00027 1.90264 A9 1.84592 -0.00001 -0.00248 0.00575 0.00320 1.84911 A10 1.98432 -0.00001 0.00322 -0.00804 -0.00499 1.97932 A11 1.88993 -0.00016 -0.00455 0.00933 0.00479 1.89472 A12 1.87440 0.00008 -0.00034 -0.00099 -0.00125 1.87316 A13 2.02969 0.00045 -0.00126 0.01456 0.01350 2.04319 A14 2.12390 -0.00043 -0.00017 -0.00588 -0.00604 2.11786 A15 2.12547 -0.00003 0.00065 -0.01047 -0.00979 2.11568 A16 2.08614 0.00005 -0.00071 0.00098 0.00022 2.08636 A17 2.14233 -0.00037 0.00284 -0.00640 -0.00365 2.13868 A18 2.05313 0.00032 -0.00191 0.00390 0.00194 2.05507 A19 2.14344 0.00014 0.00461 -0.01140 -0.00675 2.13668 A20 2.04204 -0.00054 -0.00652 0.01309 0.00655 2.04859 A21 2.09744 0.00040 0.00186 -0.00142 0.00041 2.09786 A22 2.04319 -0.00039 -0.00267 0.01251 0.01015 2.05335 A23 2.08018 -0.00123 -0.00430 -0.00301 -0.00742 2.07276 A24 2.15780 0.00161 0.00653 -0.00928 -0.00285 2.15495 A25 2.11546 0.00165 0.00897 -0.01418 -0.00520 2.11026 A26 2.12058 -0.00134 -0.00465 0.00147 -0.00318 2.11741 A27 2.04714 -0.00031 -0.00435 0.01270 0.00837 2.05551 A28 2.11848 0.00012 0.00189 -0.00590 -0.00394 2.11453 A29 2.08901 0.00037 0.00476 -0.01055 -0.00570 2.08331 A30 2.07555 -0.00049 -0.00675 0.01632 0.00966 2.08520 A31 2.10239 -0.00000 0.00084 -0.00286 -0.00202 2.10037 A32 2.08462 0.00007 -0.00076 0.00302 0.00229 2.08691 A33 2.09615 -0.00007 -0.00011 -0.00021 -0.00029 2.09587 A34 2.07884 -0.00004 -0.00150 0.00454 0.00303 2.08188 A35 2.10118 0.00005 0.00074 -0.00196 -0.00121 2.09997 A36 2.10316 -0.00000 0.00074 -0.00260 -0.00184 2.10131 A37 2.10350 -0.00005 0.00000 -0.00118 -0.00116 2.10234 A38 2.09732 -0.00005 0.00034 -0.00090 -0.00058 2.09675 A39 2.08236 0.00011 -0.00034 0.00208 0.00173 2.08410 A40 2.11597 0.00029 0.00302 -0.00738 -0.00434 2.11163 A41 2.09863 -0.00016 0.00040 -0.00309 -0.00270 2.09593 A42 2.06834 -0.00014 -0.00345 0.01070 0.00723 2.07557 A43 2.12370 -0.00035 -0.00077 0.00174 0.00097 2.12467 A44 2.09898 0.00001 0.00164 -0.00439 -0.00275 2.09623 A45 2.06009 0.00034 -0.00094 0.00259 0.00166 2.06175 A46 2.10950 -0.00002 0.00105 -0.00211 -0.00106 2.10844 A47 2.09112 0.00012 0.00073 0.00146 0.00219 2.09331 A48 2.08231 -0.00010 -0.00176 0.00063 -0.00112 2.08119 A49 2.10101 -0.00012 -0.00056 0.00114 0.00058 2.10159 A50 2.08701 0.00003 0.00045 -0.00198 -0.00153 2.08548 A51 2.09515 0.00009 0.00011 0.00084 0.00095 2.09609 A52 2.08420 0.00001 0.00005 -0.00064 -0.00059 2.08362 A53 2.09892 0.00001 0.00012 0.00034 0.00046 2.09939 A54 2.10003 -0.00001 -0.00017 0.00029 0.00013 2.10015 A55 2.09986 -0.00005 0.00008 -0.00020 -0.00012 2.09974 A56 2.09643 -0.00000 -0.00029 0.00036 0.00008 2.09651 A57 2.08679 0.00005 0.00022 -0.00017 0.00005 2.08684 A58 2.11163 -0.00016 0.00032 -0.00081 -0.00049 2.11115 A59 2.07735 0.00004 0.00077 -0.00098 -0.00021 2.07715 A60 2.09369 0.00012 -0.00104 0.00166 0.00062 2.09431 A61 2.18871 -0.00016 0.00118 -0.00283 -0.00173 2.18698 A62 1.93878 0.00023 -0.00115 -0.00013 -0.00136 1.93741 A63 2.15540 -0.00007 -0.00006 0.00219 0.00205 2.15744 A64 2.00853 0.00008 0.00056 -0.00096 -0.00039 2.00814 A65 1.84159 0.00004 0.00109 -0.00287 -0.00178 1.83982 A66 1.92699 0.00009 -0.00122 0.00218 0.00096 1.92796 A67 1.92541 0.00004 0.00098 -0.00091 0.00007 1.92548 A68 1.93298 -0.00007 -0.00048 -0.00006 -0.00054 1.93244 A69 1.93321 -0.00007 -0.00005 -0.00034 -0.00039 1.93282 A70 1.90333 -0.00004 -0.00029 0.00186 0.00157 1.90490 A71 2.19500 0.00056 0.00130 -0.00002 0.00146 2.19645 A72 1.92505 -0.00082 -0.00078 -0.00293 -0.00354 1.92151 A73 2.16262 0.00028 -0.00033 0.00222 0.00207 2.16469 A74 2.00593 0.00015 0.00110 -0.00381 -0.00271 2.00322 A75 1.84285 0.00003 0.00109 -0.00432 -0.00322 1.83963 A76 1.93124 -0.00014 -0.00130 0.00155 0.00025 1.93149 A77 1.91555 -0.00005 0.00082 -0.00103 -0.00021 1.91534 A78 1.93346 0.00003 -0.00047 0.00047 -0.00000 1.93345 A79 1.93160 -0.00003 -0.00031 0.00094 0.00062 1.93223 A80 1.90851 0.00016 0.00018 0.00220 0.00238 1.91088 D1 -0.84751 -0.00001 0.02330 -0.00280 0.02039 -0.82712 D2 -3.06233 -0.00007 0.01668 0.01112 0.02775 -3.03457 D3 1.21004 -0.00016 0.01959 0.00809 0.02768 1.23772 D4 1.30755 0.00044 0.03201 -0.02177 0.01018 1.31773 D5 -0.90727 0.00038 0.02539 -0.00785 0.01754 -0.88973 D6 -2.91808 0.00029 0.02830 -0.01088 0.01747 -2.90062 D7 -2.93550 0.00006 0.02302 -0.01396 0.00889 -2.92661 D8 1.13287 -0.00000 0.01640 -0.00004 0.01624 1.14912 D9 -0.87794 -0.00009 0.01931 -0.00307 0.01617 -0.86177 D10 0.59079 0.00007 -0.02384 0.03703 0.01319 0.60398 D11 -2.61640 -0.00003 -0.02903 0.04027 0.01119 -2.60521 D12 -1.58893 -0.00005 -0.03257 0.05814 0.02559 -1.56334 D13 1.48706 -0.00015 -0.03775 0.06138 0.02359 1.51065 D14 2.63386 0.00010 -0.02628 0.05594 0.02962 2.66348 D15 -0.57333 0.00000 -0.03147 0.05919 0.02762 -0.54572 D16 -1.38997 0.00013 0.00097 -0.00687 -0.00601 -1.39599 D17 1.78528 -0.00041 -0.02227 0.01671 -0.00567 1.77961 D18 0.77395 0.00045 0.01356 -0.02640 -0.01270 0.76124 D19 -2.33398 -0.00009 -0.00968 -0.00282 -0.01236 -2.34634 D20 2.86625 0.00036 0.01037 -0.02314 -0.01280 2.85345 D21 -0.24168 -0.00018 -0.01287 0.00045 -0.01245 -0.25413 D22 0.59199 -0.00008 -0.01259 -0.01422 -0.02680 0.56519 D23 -2.64544 -0.00023 -0.01588 -0.03550 -0.05142 -2.69686 D24 2.76236 -0.00000 -0.00870 -0.02306 -0.03180 2.73056 D25 -0.47508 -0.00014 -0.01199 -0.04433 -0.05642 -0.53149 D26 -1.43927 -0.00002 -0.01025 -0.02290 -0.03320 -1.47247 D27 1.60648 -0.00017 -0.01354 -0.04417 -0.05782 1.54867 D28 1.18919 -0.00001 0.05522 -0.00877 0.04655 1.23573 D29 -1.92650 0.00009 0.05116 0.02370 0.07493 -1.85157 D30 -1.01125 -0.00013 0.04685 0.00481 0.05160 -0.95965 D31 2.15625 -0.00003 0.04278 0.03728 0.07998 2.23623 D32 -3.10164 0.00002 0.05079 -0.00128 0.04950 -3.05213 D33 0.06586 0.00012 0.04673 0.03119 0.07789 0.14375 D34 3.03351 0.00008 0.00208 -0.01746 -0.01544 3.01807 D35 -0.04610 0.00000 -0.00315 0.01198 0.00874 -0.03736 D36 -0.01215 0.00024 0.00538 0.00356 0.00892 -0.00323 D37 -3.09176 0.00017 0.00015 0.03300 0.03310 -3.05866 D38 -0.66499 0.00025 0.02150 -0.00543 0.01599 -0.64899 D39 2.50797 0.00027 0.02347 -0.00306 0.02033 2.52830 D40 2.37551 0.00013 0.01805 -0.02649 -0.00836 2.36715 D41 -0.73472 0.00014 0.02002 -0.02412 -0.00402 -0.73874 D42 -0.25648 0.00019 0.00517 0.01720 0.02237 -0.23411 D43 2.90969 0.00043 0.00481 0.00421 0.00897 2.91866 D44 2.94599 0.00013 0.00000 0.04620 0.04619 2.99218 D45 -0.17102 0.00036 -0.00036 0.03322 0.03279 -0.13824 D46 -0.05435 -0.00021 0.00950 -0.04097 -0.03146 -0.08582 D47 -3.12716 0.00002 0.01552 -0.04468 -0.02920 3.12682 D48 3.06191 -0.00046 0.00981 -0.02739 -0.01762 3.04429 D49 -0.01090 -0.00024 0.01582 -0.03110 -0.01536 -0.02626 D50 2.92786 -0.00106 0.13489 -0.19946 -0.06460 2.86326 D51 -0.21332 -0.00101 0.13291 -0.19414 -0.06125 -0.27457 D52 -0.28390 -0.00126 0.12885 -0.19511 -0.06623 -0.35013 D53 2.85811 -0.00121 0.12687 -0.18978 -0.06288 2.79523 D54 3.13426 -0.00003 0.00600 -0.01020 -0.00419 3.13006 D55 -0.02588 -0.00026 0.01504 -0.01837 -0.00340 -0.02927 D56 -0.00773 -0.00008 0.00786 -0.01531 -0.00743 -0.01517 D57 3.11532 -0.00031 0.01691 -0.02348 -0.00664 3.10868 D58 -3.13130 0.00005 -0.00451 0.00537 0.00085 -3.13046 D59 -0.01384 -0.00013 -0.00303 0.01663 0.01356 -0.00028 D60 0.01069 0.00010 -0.00637 0.01049 0.00410 0.01479 D61 3.12815 -0.00008 -0.00489 0.02176 0.01681 -3.13822 D62 0.00207 0.00001 -0.00421 0.00911 0.00493 0.00701 D63 3.13697 -0.00006 0.00132 0.00034 0.00169 3.13866 D64 -3.12112 0.00023 -0.01314 0.01750 0.00429 -3.11682 D65 0.01378 0.00016 -0.00762 0.00873 0.00105 0.01483 D66 0.00095 0.00003 -0.00128 0.00232 0.00103 0.00198 D67 3.13835 -0.00001 0.00222 -0.00428 -0.00207 3.13628 D68 -3.13391 0.00010 -0.00684 0.01114 0.00428 -3.12962 D69 0.00350 0.00006 -0.00334 0.00454 0.00118 0.00468 D70 0.00200 -0.00001 0.00275 -0.00707 -0.00433 -0.00233 D71 -3.14008 0.00001 0.00242 -0.00667 -0.00426 3.13884 D72 -3.13541 0.00003 -0.00075 -0.00046 -0.00122 -3.13663 D73 0.00570 0.00006 -0.00108 -0.00006 -0.00116 0.00455 D74 -0.00804 -0.00006 0.00120 0.00055 0.00175 -0.00629 D75 -3.12591 0.00012 -0.00028 -0.01035 -0.01068 -3.13660 D76 3.13403 -0.00008 0.00153 0.00015 0.00169 3.13572 D77 0.01616 0.00009 0.00005 -0.01074 -0.01074 0.00541 D78 -3.09795 0.00002 0.00132 0.00326 0.00460 -3.09335 D79 0.01918 0.00009 0.00246 0.00264 0.00511 0.02428 D80 0.01295 -0.00000 -0.00055 0.00082 0.00027 0.01322 D81 3.13007 0.00006 0.00058 0.00020 0.00078 3.13085 D82 3.09988 -0.00003 -0.00078 -0.00478 -0.00555 3.09433 D83 -0.07602 0.00002 0.00126 -0.00929 -0.00802 -0.08404 D84 -0.01148 -0.00001 0.00113 -0.00248 -0.00136 -0.01283 D85 3.09581 0.00004 0.00317 -0.00699 -0.00383 3.09198 D86 -0.00675 0.00002 -0.00014 0.00123 0.00110 -0.00565 D87 3.12793 0.00003 0.00068 0.00065 0.00133 3.12925 D88 -3.12399 -0.00005 -0.00129 0.00184 0.00055 -3.12344 D89 0.01068 -0.00004 -0.00048 0.00126 0.00078 0.01146 D90 -0.00130 -0.00002 0.00026 -0.00164 -0.00137 -0.00267 D91 -3.13457 -0.00003 -0.00052 -0.00092 -0.00143 -3.13600 D92 -3.13594 -0.00003 -0.00055 -0.00104 -0.00159 -3.13753 D93 0.01397 -0.00004 -0.00133 -0.00032 -0.00165 0.01232 D94 0.00278 0.00001 0.00030 -0.00001 0.00029 0.00307 D95 -3.12380 -0.00002 -0.00069 0.00037 -0.00032 -3.12413 D96 3.13604 0.00002 0.00108 -0.00073 0.00036 3.13640 D97 0.00946 -0.00001 0.00009 -0.00035 -0.00026 0.00920 D98 0.00377 0.00000 -0.00101 0.00208 0.00108 0.00485 D99 -3.10320 -0.00005 -0.00310 0.00669 0.00359 -3.09961 D100 3.13044 0.00003 -0.00002 0.00171 0.00169 3.13212 D101 0.02347 -0.00002 -0.00212 0.00632 0.00420 0.02767 D102 3.12086 -0.00006 -0.00537 -0.01329 -0.01868 3.10218 D103 0.00458 0.00004 -0.00935 0.01853 0.00920 0.01378 D104 -3.12504 -0.00003 -0.01319 0.01170 -0.00150 -3.12654 D105 -1.03568 -0.00004 -0.01377 0.01110 -0.00267 -1.03835 D106 1.06935 -0.00000 -0.01429 0.01425 -0.00004 1.06931 D107 -3.05812 0.00029 0.00586 0.01183 0.01769 -3.04043 D108 0.11639 -0.00025 -0.01690 0.03494 0.01804 0.13443 D109 -3.08497 -0.00008 -0.01259 0.00224 -0.01035 -3.09533 D110 -0.99202 -0.00010 -0.01320 0.00106 -0.01214 -1.00416 D111 1.11578 -0.00003 -0.01327 0.00412 -0.00915 1.10663 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.276329 0.001800 NO RMS Displacement 0.064621 0.001200 NO Predicted change in Energy=-2.621565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076576 -0.255786 -0.165530 2 6 0 0.001770 0.090760 1.355899 3 6 0 1.338421 -0.131030 2.065726 4 6 0 2.460976 0.084110 1.344359 5 1 0 3.428656 0.051744 1.837034 6 6 0 2.428131 0.463495 -0.057370 7 6 0 1.306119 0.372688 -0.807107 8 6 0 1.241925 0.769314 -2.230718 9 6 0 2.201549 1.641292 -2.783348 10 6 0 2.153918 2.006988 -4.125141 11 6 0 1.139976 1.518649 -4.954711 12 6 0 0.175430 0.662873 -4.422093 13 6 0 0.221807 0.294869 -3.077388 14 1 0 -0.539060 -0.376443 -2.689996 15 1 0 -0.620093 0.277282 -5.053604 16 1 0 1.100307 1.808217 -6.000720 17 1 0 2.905309 2.683065 -4.523623 18 1 0 2.981538 2.047087 -2.146460 19 1 0 3.353509 0.820589 -0.499937 20 6 0 1.401799 -0.415060 3.519035 21 6 0 0.527819 0.202556 4.432684 22 6 0 0.641647 -0.035074 5.802161 23 6 0 1.624189 -0.898252 6.290357 24 6 0 2.492369 -1.525949 5.393463 25 6 0 2.380876 -1.289741 4.025176 26 1 0 3.032583 -1.810079 3.329521 27 1 0 3.250887 -2.212525 5.758890 28 1 0 1.707674 -1.085880 7.356913 29 1 0 -0.037282 0.462182 6.489592 30 1 0 -0.232618 0.890895 4.074910 31 6 0 -1.155262 -0.681818 1.985874 32 8 0 -1.177164 -1.877109 2.175731 33 8 0 -2.198068 0.137063 2.249677 34 6 0 -3.359046 -0.512145 2.800025 35 1 0 -4.096448 0.278558 2.934645 36 1 0 -3.731554 -1.275011 2.113017 37 1 0 -3.114511 -0.979936 3.756258 38 1 0 -0.249987 1.158718 1.410170 39 6 0 0.083965 -1.774950 -0.409269 40 8 0 1.041381 -2.503021 -0.305427 41 8 0 -1.143452 -2.188714 -0.804993 42 6 0 -1.286111 -3.614986 -0.935613 43 1 0 -2.300429 -3.772095 -1.302129 44 1 0 -0.553503 -4.012541 -1.640845 45 1 0 -1.149450 -4.090067 0.038134 46 1 0 -0.835180 0.138451 -0.621150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562190 0.000000 3 C 2.566382 1.529601 0.000000 4 C 2.842650 2.459242 1.351586 0.000000 5 H 3.916794 3.460717 2.110638 1.086362 0.000000 6 C 2.461479 2.832577 2.459363 1.452535 2.181595 7 C 1.522621 2.541536 2.916838 2.458816 3.405826 8 C 2.583384 3.855159 4.390827 3.838850 4.673682 9 C 3.868771 4.937261 5.234466 4.419285 5.037895 10 C 5.011389 6.192373 6.600227 5.805788 6.402770 11 C 5.216866 6.569489 7.214385 6.594029 7.315577 12 C 4.355690 5.808844 6.638872 6.229819 7.080510 13 C 2.967024 4.443435 5.280136 4.960861 5.873205 14 H 2.601249 4.108534 5.118794 5.048598 6.034908 15 H 4.966164 6.442301 7.395090 7.103818 7.995257 16 H 6.273562 7.633891 8.299695 7.666430 8.362822 17 H 5.969217 7.051197 7.334425 6.433134 6.903311 18 H 4.203108 4.997275 5.018619 4.038574 4.477670 19 H 3.465358 3.900120 3.398351 2.177256 2.461342 20 C 3.918878 2.625851 1.482160 2.469867 2.674918 21 C 4.642981 3.123432 2.524054 3.645391 3.895510 22 C 5.998446 4.493831 3.802059 4.816240 4.847391 23 C 6.669809 5.287652 4.303232 5.111570 4.898028 24 C 6.192880 5.011861 3.788301 4.357582 4.001741 25 C 4.892941 3.832880 2.503751 3.013414 2.772254 26 H 4.834168 4.085854 2.699364 2.802777 2.418838 27 H 7.000273 5.937020 4.650764 5.038510 4.532049 28 H 7.741879 6.348760 5.389318 6.171478 5.892795 29 H 6.694706 5.147260 4.670659 5.732160 5.816140 30 H 4.403613 2.843971 2.747601 3.919471 4.372321 31 C 2.515445 1.527242 2.555034 3.751715 4.644629 32 O 3.111600 2.436086 3.064157 4.215878 5.004875 33 O 3.340892 2.374925 3.551403 4.746482 5.642480 34 C 4.545738 3.707300 4.769763 6.028859 6.878824 35 H 5.225967 4.395804 5.519111 6.750306 7.608114 36 H 4.553290 4.046760 5.197651 6.386351 7.287322 37 H 5.107626 4.076679 4.838092 6.167293 6.896435 38 H 2.142497 1.098573 2.148545 2.916922 3.865232 39 C 1.538610 2.569717 3.225171 3.490200 4.423759 40 O 2.449589 3.250922 3.367037 3.380871 4.100737 41 O 2.373519 3.343200 4.316802 4.772561 5.736212 42 C 3.705963 4.543370 5.294728 5.737790 6.584945 43 H 4.393910 5.223685 6.151506 6.674219 7.569578 44 H 4.084943 5.111348 5.690708 5.897548 6.668706 45 H 4.030674 4.532232 5.096528 5.671433 6.430373 46 H 1.092845 2.147437 3.466477 3.838075 4.922447 6 7 8 9 10 6 C 0.000000 7 C 1.352502 0.000000 8 C 2.494805 1.479224 0.000000 9 C 2.978170 2.513301 1.409476 0.000000 10 C 4.359395 3.794609 2.439755 1.391550 0.000000 11 C 5.172682 4.306211 2.827018 2.420082 1.398120 12 C 4.915812 3.798788 2.439439 2.783513 2.410236 13 C 3.743903 2.517135 1.408045 2.412197 2.786071 14 H 4.054681 2.740649 2.166934 3.404542 3.872017 15 H 5.855655 4.663919 3.417293 3.869916 3.398391 16 H 6.236570 5.392284 3.913092 3.404715 2.160417 17 H 5.010150 4.659157 3.418582 2.146888 1.086488 18 H 2.679238 2.721123 2.160106 1.085670 2.145168 19 H 1.086143 2.118202 2.730755 2.685988 3.998583 20 C 3.823074 4.398318 5.872646 6.677441 8.053908 21 C 4.882609 5.300010 6.725481 7.546022 8.895873 22 C 6.146073 6.655089 8.095340 8.885632 10.247357 23 C 6.541737 7.217371 8.691124 9.440061 10.826063 24 C 5.802896 6.592349 8.059775 8.773609 10.158741 25 C 4.443339 5.222042 6.683796 7.414790 8.794749 26 H 4.123777 4.985663 6.385608 7.068928 8.421047 27 H 6.454990 7.319683 8.761343 9.429891 10.802856 28 H 7.608628 8.303004 9.776571 10.512196 11.899686 29 H 6.995783 7.419875 8.818986 9.611976 10.948075 30 H 4.933355 5.144933 6.476882 7.316007 8.612900 31 C 4.281039 3.869253 5.062800 6.277778 7.451500 32 O 4.843896 4.486156 5.680875 6.956099 8.116853 33 O 5.179840 4.656047 5.683946 6.852056 7.941959 34 C 6.527480 5.963060 6.936819 8.168939 9.203083 35 H 7.180285 6.572465 7.444464 8.614944 9.586195 36 H 6.758307 6.051461 6.912510 8.226842 9.182860 37 H 6.880998 6.495833 7.608042 8.825971 9.939543 38 H 3.131984 2.820571 3.953923 4.881444 6.094095 39 C 3.260304 2.502854 3.336439 4.668096 5.691701 40 O 3.284026 2.931121 3.801991 4.966025 6.013994 41 O 4.511026 3.544176 4.058651 5.456360 6.284899 42 C 5.585777 4.757910 5.224016 6.573153 7.322122 43 H 6.469075 5.516472 5.833948 7.194899 7.823580 44 H 5.606464 4.835653 5.141755 6.392296 7.052417 45 H 5.791644 5.163374 5.871963 7.213767 8.088212 46 H 3.327567 2.162084 2.702418 4.019372 4.970321 11 12 13 14 15 11 C 0.000000 12 C 1.395128 0.000000 13 C 2.421779 1.394922 0.000000 14 H 3.396979 2.142623 1.086117 0.000000 15 H 2.156064 1.086437 2.148147 2.453684 0.000000 16 H 1.086075 2.158535 3.407030 4.291988 2.490093 17 H 2.158264 3.397605 3.872501 4.958473 4.300829 18 H 3.399540 3.868953 3.398972 4.308543 4.955345 19 H 5.023149 5.050581 4.089890 4.623996 6.067997 20 C 8.695525 8.107246 6.738633 6.505420 8.835017 21 C 9.498949 8.873733 7.516871 7.225375 9.555781 22 C 10.879921 10.258648 8.895590 8.580637 10.933307 23 C 11.512056 10.922115 9.546982 9.251956 11.623431 24 C 10.871212 10.320091 8.956905 8.709376 11.048994 25 C 9.490272 8.946119 7.590717 7.379273 9.689460 26 H 9.126384 8.623591 7.306145 7.144685 9.379547 27 H 11.539448 11.017203 9.671720 9.440263 11.751326 28 H 12.596902 12.006285 10.629624 10.319472 12.700301 29 H 11.553101 10.915603 9.571951 9.231464 11.559379 30 H 9.154897 8.509850 7.191461 6.889413 9.157316 31 C 7.634258 6.681390 5.337308 4.726174 7.124643 32 O 8.230645 7.198076 5.854047 5.131713 7.564061 33 O 8.059437 7.100879 5.853061 5.236065 7.473125 34 C 9.192456 8.126019 6.929485 6.173417 8.354912 35 H 9.549864 8.515764 7.402171 6.687348 8.711899 36 H 9.027132 7.856690 6.710730 5.836813 7.965631 37 H 10.011222 8.967048 7.710698 6.967880 9.242099 38 H 6.524818 5.868742 4.594236 4.387670 6.534087 39 C 5.711741 4.696179 3.379646 2.746943 5.126129 40 O 6.148120 5.264949 4.022891 3.564589 5.747675 41 O 6.014877 4.791077 3.632616 2.683813 4.940217 42 C 6.956525 5.708916 4.706164 3.758205 5.705364 43 H 7.291756 5.960956 5.104255 4.069281 5.770143 44 H 6.666606 5.488732 4.606358 3.784459 5.482148 45 H 7.850329 6.651268 5.551080 4.648255 6.729024 46 H 4.958421 3.967810 2.678580 2.152424 4.439841 16 17 18 19 20 16 H 0.000000 17 H 2.491026 0.000000 18 H 4.295511 2.461947 0.000000 19 H 6.025857 4.456428 2.086551 0.000000 20 C 9.780573 8.748901 6.376172 4.635530 0.000000 21 C 10.571746 9.592748 7.260039 5.718150 1.407141 22 C 11.954752 10.914864 8.543480 6.913957 2.436162 23 C 12.596429 11.463388 9.038656 7.214781 2.821907 24 C 11.953322 10.781229 8.358008 6.401559 2.436575 25 C 10.571462 9.441408 7.041612 5.086861 1.407067 26 H 10.192112 9.048558 6.698261 4.657054 2.154403 27 H 12.612684 11.393696 8.983952 6.955805 3.415693 28 H 13.681048 12.521438 10.087235 8.250666 3.908051 29 H 12.614033 11.613874 9.284750 7.776853 3.415365 30 H 10.204729 9.327016 7.097395 5.813301 2.164679 31 C 8.664500 8.377603 6.452613 5.363348 2.993377 32 O 9.253262 9.074311 7.167667 5.913018 3.254705 33 O 9.041078 8.854614 7.057091 6.232784 3.856832 34 C 10.135237 10.153193 8.439217 7.597653 4.815812 35 H 10.449252 10.508664 8.890625 8.221437 5.572552 36 H 9.934078 10.186232 8.616559 7.836913 5.391449 37 H 10.988044 10.872545 9.009259 7.949363 4.557676 38 H 7.560849 6.891257 4.886877 4.092435 3.106845 39 C 6.718360 6.690425 5.101149 4.175519 4.360913 40 O 7.143291 6.939949 5.277982 4.053413 4.372184 41 O 6.928600 7.345401 6.062762 5.419560 5.321782 42 C 7.794962 8.373008 7.192916 6.433523 6.108050 43 H 8.048705 8.896450 7.904110 7.328253 6.944048 44 H 7.458205 8.068763 7.033580 6.318668 6.587065 45 H 8.736070 9.117347 7.713765 6.684363 5.668440 46 H 5.956006 5.974581 4.531755 4.245601 4.738310 21 22 23 24 25 21 C 0.000000 22 C 1.394594 0.000000 23 C 2.421726 1.395995 0.000000 24 C 2.787522 2.411414 1.397197 0.000000 25 C 2.413883 2.785100 2.420100 1.392994 0.000000 26 H 3.397280 3.870552 3.403168 2.152305 1.086007 27 H 3.873827 3.398720 2.157757 1.086404 2.148072 28 H 3.406353 2.158208 1.086147 2.159756 3.405177 29 H 2.148864 1.086632 2.156609 3.399015 3.871701 30 H 1.086314 2.145962 3.399557 3.873663 3.404114 31 C 3.098671 4.267459 5.128428 5.062552 4.127057 32 O 3.510814 4.455577 5.073056 4.893116 4.052789 33 O 3.492888 4.551236 5.657617 5.886357 5.114185 34 C 4.275990 5.024535 6.096239 6.480183 5.920502 35 H 4.861455 5.547122 6.735829 7.260478 6.753114 36 H 5.070140 5.854239 6.802655 7.039994 6.404558 37 H 3.888754 4.380320 5.374347 5.866487 5.510677 38 H 3.264172 4.637859 5.617819 5.531236 4.444620 39 C 5.249004 6.474569 6.930071 6.287615 5.017522 40 O 5.480291 6.599484 6.813173 5.961324 4.692592 41 O 5.995380 7.174902 7.724579 7.216599 6.046451 42 C 6.832465 7.869537 8.250160 7.661474 6.592646 43 H 7.528939 8.549391 9.017065 8.535047 7.513779 44 H 7.471549 8.523319 8.794606 8.058657 6.937435 45 H 6.368039 7.271520 7.547917 6.965421 6.016770 46 H 5.234799 6.593183 7.408926 7.072367 5.828473 26 27 28 29 30 26 H 0.000000 27 H 2.472136 0.000000 28 H 4.301132 2.490886 0.000000 29 H 4.957146 4.301167 2.488697 0.000000 30 H 4.302604 4.960021 4.294638 2.460212 0.000000 31 C 4.540530 5.999406 6.099814 4.779341 2.772863 32 O 4.365512 5.706065 5.982724 5.037958 3.487248 33 O 5.684816 6.893928 6.544790 4.769862 2.786168 34 C 6.543540 7.438910 6.838571 5.059282 3.656283 35 H 7.439181 8.256221 7.423341 5.398908 4.074843 36 H 6.893456 7.932579 7.557739 5.984973 4.558808 37 H 6.217556 6.785875 6.019087 4.361211 3.450631 38 H 4.824203 6.521715 6.650896 5.131368 2.678221 39 C 4.761736 6.947449 7.963971 7.253534 5.226357 40 O 4.202130 6.460824 7.820722 7.491878 5.685868 41 O 5.888704 7.899072 8.715611 7.839760 5.841837 42 C 6.332469 8.207778 9.171974 8.562508 6.820421 43 H 7.330942 9.116324 9.912601 9.152151 7.411604 44 H 6.512709 8.512903 9.728202 9.294818 7.537672 45 H 5.789730 7.457559 8.411470 7.973782 6.476583 46 H 5.862095 7.932714 8.462540 7.162688 4.793979 31 32 33 34 35 31 C 0.000000 32 O 1.210473 0.000000 33 O 1.351888 2.259336 0.000000 34 C 2.355482 2.648297 1.439522 0.000000 35 H 3.236211 3.707434 2.023129 1.089539 0.000000 36 H 2.646757 2.625141 2.089069 1.092112 1.794936 37 H 2.657403 2.656369 2.087424 1.092249 1.795287 38 H 2.130383 3.265270 2.354479 3.793380 4.230127 39 C 2.909868 2.878039 3.991674 4.873251 5.733630 40 O 3.659520 3.386718 4.898228 5.742054 6.680759 41 O 3.171720 2.997156 3.981515 4.551472 5.365865 42 C 4.141941 3.565466 5.005558 5.280121 6.167380 43 H 4.655339 4.116820 5.282738 5.345617 6.130557 44 H 4.960737 4.417609 5.921145 6.312303 7.204241 45 H 3.925543 3.076893 4.884583 5.031092 6.013273 46 H 2.751703 3.464387 3.177911 4.300885 4.826922 36 37 38 39 40 36 H 0.000000 37 H 1.779903 0.000000 38 H 4.305618 4.275917 0.000000 39 C 4.601093 5.311677 3.468183 0.000000 40 O 5.489790 6.007372 4.244908 1.207276 0.000000 41 O 4.005984 5.113827 4.112241 1.354382 2.263150 42 C 4.555197 5.683326 5.418902 2.353695 2.655338 43 H 4.466180 5.834909 5.989474 3.235912 3.711019 44 H 5.628992 6.699565 6.011883 2.632481 2.570145 45 H 4.347061 5.230566 5.499206 2.661062 2.726993 46 H 4.226408 5.060419 2.347266 2.133266 3.255539 41 42 43 44 45 41 O 0.000000 42 C 1.439327 0.000000 43 H 2.023076 1.089890 0.000000 44 H 2.091179 1.091840 1.795632 0.000000 45 H 2.079914 1.092045 1.795039 1.783292 0.000000 46 H 2.354682 3.793482 4.231200 4.283672 4.291128 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877618 0.372560 -0.207864 2 6 0 0.560631 0.100349 -0.753554 3 6 0 1.236501 -1.072874 -0.041917 4 6 0 0.437873 -2.077217 0.382671 5 1 0 0.883706 -2.981075 0.788203 6 6 0 -1.005801 -2.047107 0.225332 7 6 0 -1.675598 -0.920348 -0.107908 8 6 0 -3.142394 -0.867446 -0.291795 9 6 0 -3.883512 -2.040030 -0.541626 10 6 0 -5.265162 -1.997969 -0.701893 11 6 0 -5.948283 -0.780483 -0.625652 12 6 0 -5.229474 0.391680 -0.389581 13 6 0 -3.844497 0.351408 -0.228259 14 1 0 -3.310345 1.278348 -0.040874 15 1 0 -5.745976 1.345646 -0.330249 16 1 0 -7.026038 -0.747439 -0.755694 17 1 0 -5.810625 -2.917280 -0.896302 18 1 0 -3.364576 -2.989857 -0.626558 19 1 0 -1.546309 -2.973467 0.396835 20 6 0 2.712673 -1.178767 0.038700 21 6 0 3.542092 -0.788928 -1.029071 22 6 0 4.925341 -0.950078 -0.954621 23 6 0 5.512639 -1.496787 0.187743 24 6 0 4.701738 -1.879023 1.259421 25 6 0 3.319803 -1.719455 1.187129 26 1 0 2.697745 -1.981794 2.037794 27 1 0 5.147428 -2.290697 2.160619 28 1 0 6.590609 -1.616569 0.245602 29 1 0 5.544631 -0.652317 -1.796397 30 1 0 3.103704 -0.377264 -1.933740 31 6 0 1.369303 1.394469 -0.692132 32 8 0 1.767823 1.922920 0.321360 33 8 0 1.531985 1.923250 -1.925634 34 6 0 2.240782 3.175606 -1.963496 35 1 0 2.267433 3.461614 -3.014488 36 1 0 1.716895 3.928902 -1.371214 37 1 0 3.252323 3.051000 -1.570728 38 1 0 0.437139 -0.158202 -1.814102 39 6 0 -0.849646 1.071712 1.162437 40 8 0 -0.662948 0.533729 2.226972 41 8 0 -1.109566 2.392846 1.016160 42 6 0 -0.979885 3.170077 2.220635 43 1 0 -1.266115 4.184365 1.942870 44 1 0 -1.636721 2.782470 3.001942 45 1 0 0.055101 3.142304 2.567903 46 1 0 -1.353409 1.061242 -0.910468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3531125 0.1307571 0.1137941 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.5248223235 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.41D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 0.004462 -0.001748 -0.003402 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27254053 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000596225 -0.000124559 0.001040186 2 6 0.000718730 -0.001203884 0.001996399 3 6 -0.000832835 0.000596666 0.003070383 4 6 0.000500632 0.001459181 -0.002323731 5 1 0.000009344 -0.000561702 -0.000083099 6 6 -0.000138039 -0.001014199 0.002957154 7 6 -0.001068143 0.001877712 -0.003993552 8 6 0.000526388 -0.000783946 0.002721429 9 6 -0.000368894 -0.000169177 -0.001373497 10 6 -0.000173464 -0.000439451 0.000819166 11 6 -0.000217541 -0.000360603 0.000546892 12 6 0.000514272 0.000216035 0.000182068 13 6 -0.000330474 0.000622618 -0.000372348 14 1 0.000705232 -0.000116435 -0.001029424 15 1 -0.000168557 -0.000114368 -0.000258417 16 1 -0.000039473 0.000089993 -0.000285025 17 1 0.000176937 0.000235911 -0.000105067 18 1 -0.000225176 0.000845993 -0.000857907 19 1 0.000080043 -0.000694426 0.000525590 20 6 0.000046793 0.000002504 -0.002249555 21 6 0.000325059 -0.000477753 0.000010159 22 6 -0.000012462 0.000081825 -0.000380260 23 6 0.000190152 -0.000042657 -0.000904508 24 6 -0.000552019 0.000395077 0.000227686 25 6 -0.000495865 0.000036526 -0.000038457 26 1 0.000141675 0.000206032 0.000074350 27 1 0.000198099 -0.000238711 0.000188706 28 1 0.000050577 -0.000041645 0.000298023 29 1 -0.000151674 0.000086486 0.000250664 30 1 -0.000387149 0.000025488 -0.000151276 31 6 -0.000148632 0.000341360 -0.003372036 32 8 0.000160580 -0.000227961 0.001198630 33 8 0.000066727 -0.000168512 0.001193732 34 6 0.000413155 0.000736399 -0.000230102 35 1 -0.000427320 0.000270582 0.000164204 36 1 -0.000024787 -0.000367977 -0.000341302 37 1 0.000070672 -0.000301516 0.000380139 38 1 0.000425668 0.000419139 0.000327637 39 6 0.000604002 -0.000002470 -0.001907867 40 8 -0.000606073 -0.000533659 0.000626424 41 8 -0.000003274 -0.001103240 0.001094953 42 6 -0.000562898 0.000874359 -0.000299691 43 1 -0.000434237 -0.000358300 -0.000122822 44 1 0.000410217 -0.000056455 -0.000364585 45 1 0.000109688 -0.000095356 0.000418915 46 1 0.000328118 0.000179074 0.000731041 ------------------------------------------------------------------- Cartesian Forces: Max 0.003993552 RMS 0.000882939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002655437 RMS 0.000566441 Search for a local minimum. Step number 17 out of a maximum of 249 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 13 15 16 17 DE= -1.08D-04 DEPred=-2.62D-04 R= 4.13D-01 Trust test= 4.13D-01 RLast= 2.71D-01 DXMaxT set to 6.00D-01 ITU= 0 -1 1 -1 1 1 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00105 0.00363 0.00461 0.00735 0.01132 Eigenvalues --- 0.01458 0.01527 0.01540 0.01824 0.01941 Eigenvalues --- 0.02153 0.02216 0.02521 0.02615 0.02675 Eigenvalues --- 0.02689 0.02735 0.02745 0.02769 0.02777 Eigenvalues --- 0.02785 0.02804 0.02829 0.02832 0.02868 Eigenvalues --- 0.02871 0.02874 0.02878 0.02889 0.02890 Eigenvalues --- 0.02895 0.02907 0.02920 0.03859 0.04582 Eigenvalues --- 0.04698 0.05017 0.05832 0.06006 0.06349 Eigenvalues --- 0.06693 0.10301 0.10340 0.10769 0.10795 Eigenvalues --- 0.13056 0.15572 0.15700 0.15864 0.15964 Eigenvalues --- 0.15983 0.15989 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16021 Eigenvalues --- 0.16030 0.16077 0.16187 0.16330 0.17280 Eigenvalues --- 0.20556 0.21952 0.21993 0.22003 0.22009 Eigenvalues --- 0.22561 0.23015 0.23127 0.23795 0.24694 Eigenvalues --- 0.24896 0.24909 0.24990 0.24998 0.25031 Eigenvalues --- 0.25558 0.26369 0.27053 0.27543 0.29006 Eigenvalues --- 0.29237 0.30504 0.31709 0.31768 0.31923 Eigenvalues --- 0.31944 0.32006 0.32036 0.32067 0.32761 Eigenvalues --- 0.33039 0.33119 0.33132 0.33167 0.33191 Eigenvalues --- 0.33229 0.33389 0.33592 0.33671 0.33709 Eigenvalues --- 0.33747 0.34968 0.35782 0.40691 0.43667 Eigenvalues --- 0.45471 0.46416 0.49352 0.50005 0.50185 Eigenvalues --- 0.50672 0.51945 0.52212 0.52447 0.52708 Eigenvalues --- 0.54123 0.54874 0.55621 0.56324 0.56406 Eigenvalues --- 0.56561 0.57128 0.57349 0.57608 0.61600 Eigenvalues --- 0.98998 0.99194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.48627254D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.14980 -1.12989 0.95144 -0.28454 -1.61972 RFO-DIIS coefs: 0.95842 1.25002 -0.27552 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02763894 RMS(Int)= 0.00014374 Iteration 2 RMS(Cart)= 0.00030661 RMS(Int)= 0.00005984 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95211 0.00063 0.00081 0.00156 0.00243 2.95454 R2 2.87734 0.00118 0.00265 0.00090 0.00367 2.88101 R3 2.90755 0.00134 0.00066 0.00168 0.00234 2.90989 R4 2.06518 -0.00051 -0.00026 0.00010 -0.00015 2.06502 R5 2.89053 -0.00194 -0.00065 -0.00020 -0.00086 2.88966 R6 2.88607 -0.00064 -0.00128 -0.00115 -0.00243 2.88364 R7 2.07600 0.00033 0.00019 0.00057 0.00076 2.07676 R8 2.55413 0.00044 0.00064 0.00101 0.00153 2.55566 R9 2.80088 -0.00266 -0.00319 -0.00311 -0.00629 2.79458 R10 2.05293 -0.00001 0.00010 0.00006 0.00016 2.05308 R11 2.74489 -0.00142 -0.00232 -0.00182 -0.00424 2.74066 R12 2.55586 0.00173 0.00144 0.00089 0.00235 2.55821 R13 2.05251 -0.00037 -0.00017 0.00044 0.00027 2.05279 R14 2.79533 0.00000 -0.00179 -0.00315 -0.00494 2.79039 R15 2.66352 0.00102 0.00112 0.00016 0.00128 2.66480 R16 2.66082 0.00083 0.00111 0.00035 0.00146 2.66228 R17 2.62965 -0.00076 -0.00073 -0.00022 -0.00095 2.62870 R18 2.05162 -0.00035 -0.00013 0.00017 0.00004 2.05166 R19 2.64206 -0.00056 -0.00011 -0.00053 -0.00064 2.64143 R20 2.05317 0.00031 0.00028 0.00044 0.00072 2.05389 R21 2.63641 -0.00098 -0.00071 -0.00025 -0.00096 2.63545 R22 2.05238 0.00030 0.00024 0.00044 0.00068 2.05307 R23 2.63602 -0.00021 -0.00006 -0.00050 -0.00055 2.63547 R24 2.05307 0.00031 0.00030 0.00045 0.00075 2.05382 R25 2.05246 -0.00079 -0.00079 -0.00026 -0.00104 2.05142 R26 2.65911 -0.00026 0.00072 0.00026 0.00098 2.66009 R27 2.65897 -0.00042 -0.00010 -0.00026 -0.00037 2.65861 R28 2.63540 -0.00042 -0.00057 -0.00048 -0.00105 2.63435 R29 2.05284 0.00034 0.00010 -0.00028 -0.00018 2.05266 R30 2.63805 -0.00016 0.00025 -0.00013 0.00013 2.63818 R31 2.05344 0.00029 0.00026 0.00041 0.00067 2.05410 R32 2.64032 -0.00048 -0.00058 -0.00072 -0.00129 2.63903 R33 2.05252 0.00030 0.00028 0.00047 0.00075 2.05327 R34 2.63238 0.00005 0.00024 0.00005 0.00030 2.63267 R35 2.05301 0.00035 0.00031 0.00049 0.00080 2.05381 R36 2.05226 -0.00006 -0.00012 -0.00000 -0.00012 2.05214 R37 2.28746 0.00041 0.00015 0.00020 0.00035 2.28781 R38 2.55470 0.00025 0.00072 0.00050 0.00122 2.55592 R39 2.72030 -0.00019 -0.00060 -0.00047 -0.00107 2.71923 R40 2.05893 0.00051 0.00048 0.00067 0.00115 2.06008 R41 2.06379 0.00048 0.00045 0.00070 0.00115 2.06494 R42 2.06405 0.00048 0.00053 0.00074 0.00127 2.06533 R43 2.28142 -0.00010 0.00018 0.00006 0.00024 2.28166 R44 2.55941 0.00045 0.00015 0.00019 0.00034 2.55975 R45 2.71993 -0.00028 -0.00089 -0.00090 -0.00179 2.71815 R46 2.05959 0.00050 0.00044 0.00067 0.00111 2.06071 R47 2.06328 0.00053 0.00057 0.00085 0.00141 2.06469 R48 2.06367 0.00043 0.00049 0.00069 0.00119 2.06485 A1 1.93636 0.00028 -0.00014 -0.00031 -0.00024 1.93612 A2 1.95362 -0.00038 0.00250 0.00098 0.00345 1.95707 A3 1.86091 -0.00030 -0.00382 -0.00063 -0.00437 1.85654 A4 1.91443 0.00074 0.00309 0.00210 0.00519 1.91963 A5 1.92745 -0.00034 -0.00201 -0.00190 -0.00406 1.92338 A6 1.86936 -0.00004 -0.00017 -0.00038 -0.00045 1.86890 A7 1.95837 0.00066 0.00128 0.00085 0.00219 1.96056 A8 1.90264 -0.00039 0.00125 -0.00028 0.00101 1.90365 A9 1.84911 0.00014 -0.00084 -0.00011 -0.00099 1.84813 A10 1.97932 -0.00009 0.00074 0.00268 0.00330 1.98262 A11 1.89472 -0.00046 -0.00280 -0.00285 -0.00564 1.88909 A12 1.87316 0.00013 0.00013 -0.00056 -0.00038 1.87278 A13 2.04319 -0.00037 -0.00362 -0.00251 -0.00581 2.03738 A14 2.11786 -0.00165 0.00032 0.00092 0.00153 2.11938 A15 2.11568 0.00204 0.00330 0.00204 0.00563 2.12131 A16 2.08636 -0.00013 -0.00016 -0.00055 -0.00063 2.08573 A17 2.13868 0.00019 0.00115 0.00105 0.00219 2.14087 A18 2.05507 -0.00003 -0.00050 -0.00019 -0.00062 2.05445 A19 2.13668 0.00125 0.00255 0.00154 0.00422 2.14091 A20 2.04859 -0.00122 -0.00263 0.00002 -0.00263 2.04596 A21 2.09786 -0.00003 -0.00010 -0.00155 -0.00166 2.09619 A22 2.05335 -0.00207 -0.00377 -0.00188 -0.00529 2.04806 A23 2.07276 0.00102 0.00253 0.00177 0.00419 2.07695 A24 2.15495 0.00104 0.00104 0.00034 0.00127 2.15622 A25 2.11026 0.00152 0.00236 0.00064 0.00300 2.11326 A26 2.11741 0.00026 0.00054 0.00032 0.00086 2.11827 A27 2.05551 -0.00178 -0.00294 -0.00094 -0.00386 2.05165 A28 2.11453 0.00071 0.00136 0.00036 0.00179 2.11632 A29 2.08331 0.00068 0.00206 0.00060 0.00273 2.08604 A30 2.08520 -0.00140 -0.00369 -0.00095 -0.00456 2.08064 A31 2.10037 0.00033 0.00060 0.00016 0.00077 2.10114 A32 2.08691 -0.00016 -0.00064 -0.00016 -0.00078 2.08613 A33 2.09587 -0.00017 -0.00002 0.00001 0.00002 2.09588 A34 2.08188 -0.00020 -0.00102 -0.00009 -0.00110 2.08078 A35 2.09997 0.00012 0.00041 0.00013 0.00056 2.10053 A36 2.10131 0.00008 0.00056 -0.00003 0.00054 2.10186 A37 2.10234 0.00016 0.00035 -0.00009 0.00027 2.10262 A38 2.09675 -0.00016 0.00002 -0.00008 -0.00006 2.09668 A39 2.08410 0.00000 -0.00037 0.00017 -0.00021 2.08388 A40 2.11163 0.00078 0.00146 0.00063 0.00213 2.11377 A41 2.09593 0.00025 0.00089 0.00001 0.00092 2.09685 A42 2.07557 -0.00104 -0.00251 -0.00065 -0.00314 2.07243 A43 2.12467 -0.00119 -0.00075 -0.00017 -0.00091 2.12376 A44 2.09623 0.00109 0.00124 0.00076 0.00201 2.09824 A45 2.06175 0.00010 -0.00045 -0.00059 -0.00103 2.06072 A46 2.10844 0.00014 0.00039 0.00054 0.00093 2.10937 A47 2.09331 -0.00009 -0.00056 -0.00013 -0.00068 2.09262 A48 2.08119 -0.00005 0.00017 -0.00041 -0.00023 2.08096 A49 2.10159 -0.00024 -0.00026 -0.00035 -0.00061 2.10098 A50 2.08548 0.00021 0.00047 0.00053 0.00100 2.08648 A51 2.09609 0.00003 -0.00021 -0.00018 -0.00039 2.09570 A52 2.08362 0.00018 0.00017 0.00020 0.00037 2.08399 A53 2.09939 -0.00008 -0.00013 -0.00002 -0.00015 2.09923 A54 2.10015 -0.00011 -0.00004 -0.00017 -0.00021 2.09994 A55 2.09974 0.00000 0.00008 0.00002 0.00010 2.09984 A56 2.09651 -0.00008 -0.00003 -0.00023 -0.00026 2.09625 A57 2.08684 0.00008 -0.00004 0.00021 0.00017 2.08701 A58 2.11115 -0.00019 0.00007 0.00019 0.00025 2.11140 A59 2.07715 0.00012 0.00024 0.00025 0.00049 2.07764 A60 2.09431 0.00007 -0.00027 -0.00038 -0.00065 2.09366 A61 2.18698 0.00034 0.00040 0.00073 0.00123 2.18821 A62 1.93741 0.00003 0.00037 0.00068 0.00115 1.93856 A63 2.15744 -0.00031 -0.00065 -0.00100 -0.00155 2.15589 A64 2.00814 0.00027 0.00028 0.00054 0.00082 2.00897 A65 1.83982 0.00031 0.00081 0.00086 0.00167 1.84149 A66 1.92796 -0.00027 -0.00049 -0.00043 -0.00092 1.92704 A67 1.92548 0.00006 0.00008 -0.00005 0.00003 1.92551 A68 1.93244 0.00004 0.00009 0.00007 0.00017 1.93261 A69 1.93282 -0.00006 -0.00001 0.00001 0.00001 1.93283 A70 1.90490 -0.00008 -0.00046 -0.00043 -0.00089 1.90401 A71 2.19645 0.00073 0.00020 0.00052 0.00068 2.19713 A72 1.92151 -0.00011 0.00107 0.00045 0.00148 1.92299 A73 2.16469 -0.00060 -0.00112 -0.00075 -0.00191 2.16277 A74 2.00322 0.00076 0.00133 0.00092 0.00225 2.00546 A75 1.83963 0.00055 0.00129 0.00149 0.00278 1.84241 A76 1.93149 -0.00029 -0.00030 -0.00043 -0.00074 1.93075 A77 1.91534 -0.00022 0.00001 -0.00040 -0.00039 1.91495 A78 1.93345 -0.00003 -0.00002 -0.00008 -0.00009 1.93336 A79 1.93223 -0.00007 -0.00031 -0.00017 -0.00048 1.93175 A80 1.91088 0.00006 -0.00062 -0.00036 -0.00098 1.90990 D1 -0.82712 -0.00052 -0.00263 -0.00222 -0.00495 -0.83207 D2 -3.03457 -0.00058 -0.00548 -0.00612 -0.01165 -3.04622 D3 1.23772 -0.00063 -0.00589 -0.00528 -0.01118 1.22654 D4 1.31773 0.00036 0.00318 0.00097 0.00411 1.32183 D5 -0.88973 0.00029 0.00034 -0.00293 -0.00259 -0.89232 D6 -2.90062 0.00025 -0.00008 -0.00209 -0.00213 -2.90274 D7 -2.92661 -0.00008 0.00227 0.00066 0.00278 -2.92383 D8 1.14912 -0.00014 -0.00057 -0.00325 -0.00392 1.14519 D9 -0.86177 -0.00019 -0.00099 -0.00241 -0.00345 -0.86523 D10 0.60398 -0.00015 -0.00456 -0.00141 -0.00595 0.59804 D11 -2.60521 -0.00014 -0.00528 0.00219 -0.00307 -2.60828 D12 -1.56334 -0.00037 -0.00996 -0.00392 -0.01389 -1.57723 D13 1.51065 -0.00036 -0.01068 -0.00032 -0.01101 1.49964 D14 2.66348 -0.00057 -0.01037 -0.00359 -0.01405 2.64943 D15 -0.54572 -0.00055 -0.01110 0.00001 -0.01117 -0.55688 D16 -1.39599 -0.00014 0.00021 -0.00018 -0.00003 -1.39602 D17 1.77961 -0.00093 -0.00172 -0.00707 -0.00886 1.77075 D18 0.76124 0.00048 0.00416 0.00162 0.00587 0.76712 D19 -2.34634 -0.00031 0.00223 -0.00527 -0.00296 -2.34930 D20 2.85345 0.00047 0.00336 0.00029 0.00364 2.85709 D21 -0.25413 -0.00033 0.00144 -0.00661 -0.00519 -0.25932 D22 0.56519 0.00003 0.00457 0.00250 0.00700 0.57219 D23 -2.69686 0.00030 0.01368 0.00681 0.02055 -2.67631 D24 2.73056 -0.00004 0.00795 0.00490 0.01274 2.74329 D25 -0.53149 0.00023 0.01706 0.00922 0.02628 -0.50521 D26 -1.47247 -0.00024 0.00665 0.00393 0.01046 -1.46201 D27 1.54867 0.00003 0.01576 0.00824 0.02401 1.57268 D28 1.23573 0.00062 -0.02624 0.01476 -0.01144 1.22430 D29 -1.85157 -0.00056 -0.03857 0.00646 -0.03206 -1.88363 D30 -0.95965 0.00013 -0.02943 0.01189 -0.01757 -0.97723 D31 2.23623 -0.00105 -0.04176 0.00359 -0.03820 2.19803 D32 -3.05213 0.00067 -0.02647 0.01420 -0.01229 -3.06442 D33 0.14375 -0.00051 -0.03879 0.00590 -0.03291 0.11084 D34 3.01807 0.00037 0.00830 0.00352 0.01187 3.02994 D35 -0.03736 0.00001 -0.00169 -0.00084 -0.00249 -0.03985 D36 -0.00323 0.00037 -0.00067 -0.00070 -0.00139 -0.00462 D37 -3.05866 0.00000 -0.01066 -0.00507 -0.01575 -3.07441 D38 -0.64899 0.00042 -0.00148 -0.00212 -0.00354 -0.65254 D39 2.52830 0.00025 -0.00372 -0.00210 -0.00575 2.52256 D40 2.36715 0.00053 0.00787 0.00205 0.00986 2.37700 D41 -0.73874 0.00035 0.00564 0.00208 0.00765 -0.73109 D42 -0.23411 0.00013 -0.00441 -0.00194 -0.00628 -0.24039 D43 2.91866 0.00030 0.00318 -0.00383 -0.00059 2.91807 D44 2.99218 -0.00022 -0.01421 -0.00621 -0.02039 2.97178 D45 -0.13824 -0.00005 -0.00662 -0.00810 -0.01470 -0.15294 D46 -0.08582 -0.00017 0.00707 0.00271 0.00978 -0.07604 D47 3.12682 -0.00017 0.00780 -0.00113 0.00665 3.13348 D48 3.04429 -0.00035 -0.00079 0.00466 0.00392 3.04821 D49 -0.02626 -0.00035 -0.00006 0.00082 0.00080 -0.02546 D50 2.86326 -0.00093 0.00462 -0.00663 -0.00206 2.86120 D51 -0.27457 -0.00096 0.00511 -0.00947 -0.00439 -0.27896 D52 -0.35013 -0.00104 0.00361 -0.00289 0.00075 -0.34938 D53 2.79523 -0.00107 0.00411 -0.00573 -0.00158 2.79365 D54 3.13006 -0.00001 0.00074 -0.00097 -0.00024 3.12983 D55 -0.02927 -0.00034 -0.00323 0.00022 -0.00305 -0.03233 D56 -0.01517 0.00002 0.00021 0.00178 0.00202 -0.01315 D57 3.10868 -0.00030 -0.00377 0.00297 -0.00080 3.10788 D58 -3.13046 0.00011 0.00058 0.00166 0.00222 -3.12824 D59 -0.00028 -0.00034 -0.00565 0.00081 -0.00485 -0.00513 D60 0.01479 0.00007 0.00108 -0.00110 -0.00005 0.01474 D61 -3.13822 -0.00038 -0.00514 -0.00195 -0.00712 3.13785 D62 0.00701 -0.00007 -0.00100 -0.00124 -0.00220 0.00481 D63 3.13866 -0.00012 -0.00136 -0.00015 -0.00148 3.13718 D64 -3.11682 0.00023 0.00300 -0.00244 0.00054 -3.11629 D65 0.01483 0.00019 0.00264 -0.00136 0.00126 0.01609 D66 0.00198 0.00004 0.00041 -0.00002 0.00041 0.00239 D67 3.13628 0.00004 0.00023 0.00103 0.00126 3.13754 D68 -3.12962 0.00009 0.00078 -0.00111 -0.00032 -3.12994 D69 0.00468 0.00008 0.00059 -0.00005 0.00054 0.00522 D70 -0.00233 0.00005 0.00087 0.00069 0.00155 -0.00078 D71 3.13884 0.00010 0.00088 0.00110 0.00196 3.14080 D72 -3.13663 0.00006 0.00105 -0.00037 0.00069 -3.13593 D73 0.00455 0.00010 0.00107 0.00004 0.00110 0.00565 D74 -0.00629 -0.00012 -0.00161 -0.00012 -0.00176 -0.00805 D75 -3.13660 0.00032 0.00449 0.00072 0.00519 -3.13141 D76 3.13572 -0.00017 -0.00162 -0.00052 -0.00216 3.13356 D77 0.00541 0.00027 0.00448 0.00032 0.00479 0.01020 D78 -3.09335 -0.00011 -0.00206 -0.00053 -0.00258 -3.09593 D79 0.02428 0.00000 -0.00152 -0.00043 -0.00194 0.02234 D80 0.01322 0.00008 0.00016 -0.00052 -0.00036 0.01286 D81 3.13085 0.00019 0.00070 -0.00042 0.00028 3.13113 D82 3.09433 0.00007 0.00227 0.00085 0.00312 3.09745 D83 -0.08404 0.00019 0.00338 0.00270 0.00608 -0.07796 D84 -0.01283 -0.00007 0.00014 0.00086 0.00100 -0.01184 D85 3.09198 0.00005 0.00125 0.00271 0.00396 3.09594 D86 -0.00565 -0.00003 -0.00035 -0.00014 -0.00049 -0.00615 D87 3.12925 0.00001 -0.00023 -0.00016 -0.00039 3.12887 D88 -3.12344 -0.00014 -0.00087 -0.00025 -0.00112 -3.12457 D89 0.01146 -0.00010 -0.00075 -0.00027 -0.00102 0.01044 D90 -0.00267 -0.00003 0.00024 0.00048 0.00072 -0.00194 D91 -3.13600 -0.00000 0.00033 -0.00005 0.00028 -3.13572 D92 -3.13753 -0.00007 0.00011 0.00050 0.00061 -3.13692 D93 0.01232 -0.00004 0.00020 -0.00003 0.00017 0.01249 D94 0.00307 0.00004 0.00005 -0.00015 -0.00010 0.00297 D95 -3.12413 0.00002 0.00008 -0.00061 -0.00053 -3.12466 D96 3.13640 0.00001 -0.00004 0.00038 0.00034 3.13674 D97 0.00920 -0.00001 -0.00001 -0.00007 -0.00009 0.00911 D98 0.00485 0.00001 -0.00024 -0.00053 -0.00077 0.00408 D99 -3.09961 -0.00011 -0.00137 -0.00241 -0.00378 -3.10339 D100 3.13212 0.00003 -0.00026 -0.00008 -0.00034 3.13178 D101 0.02767 -0.00009 -0.00139 -0.00196 -0.00335 0.02431 D102 3.10218 0.00048 0.00655 0.00692 0.01348 3.11566 D103 0.01378 -0.00070 -0.00551 -0.00127 -0.00679 0.00699 D104 -3.12654 -0.00001 0.00005 0.00111 0.00116 -3.12538 D105 -1.03835 0.00007 0.00038 0.00148 0.00185 -1.03650 D106 1.06931 -0.00016 -0.00046 0.00062 0.00016 1.06947 D107 -3.04043 0.00006 -0.00786 0.00014 -0.00774 -3.04817 D108 0.13443 -0.00074 -0.00980 -0.00663 -0.01642 0.11800 D109 -3.09533 -0.00006 0.00222 0.00010 0.00232 -3.09301 D110 -1.00416 0.00007 0.00280 0.00066 0.00346 -1.00070 D111 1.10663 -0.00018 0.00184 -0.00034 0.00151 1.10814 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.135320 0.001800 NO RMS Displacement 0.027552 0.001200 NO Predicted change in Energy=-1.688649D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078726 -0.254712 -0.168251 2 6 0 0.000006 0.098589 1.352750 3 6 0 1.334851 -0.112697 2.068171 4 6 0 2.455099 0.114628 1.345438 5 1 0 3.424137 0.080380 1.835496 6 6 0 2.420293 0.491707 -0.054543 7 6 0 1.304146 0.383319 -0.812893 8 6 0 1.244248 0.770544 -2.236566 9 6 0 2.195553 1.650753 -2.792241 10 6 0 2.150766 2.007088 -4.136127 11 6 0 1.149502 1.499767 -4.969128 12 6 0 0.194312 0.634454 -4.436385 13 6 0 0.236556 0.277633 -3.088836 14 1 0 -0.515291 -0.405396 -2.705889 15 1 0 -0.591187 0.231846 -5.070501 16 1 0 1.112842 1.781409 -6.017783 17 1 0 2.895864 2.691034 -4.534040 18 1 0 2.967376 2.074591 -2.157123 19 1 0 3.343719 0.858618 -0.493496 20 6 0 1.395311 -0.413944 3.514730 21 6 0 0.509574 0.182665 4.431807 22 6 0 0.616488 -0.071946 5.798221 23 6 0 1.604010 -0.932697 6.280821 24 6 0 2.483808 -1.539380 5.381855 25 6 0 2.379498 -1.285357 4.016036 26 1 0 3.043539 -1.787532 3.318797 27 1 0 3.246796 -2.223675 5.743495 28 1 0 1.682414 -1.134255 7.345624 29 1 0 -0.071318 0.409526 6.488616 30 1 0 -0.255476 0.867892 4.078203 31 6 0 -1.159017 -0.667939 1.983337 32 8 0 -1.189727 -1.863843 2.169251 33 8 0 -2.186615 0.160513 2.278395 34 6 0 -3.342548 -0.479513 2.848283 35 1 0 -4.069010 0.317805 3.006253 36 1 0 -3.737973 -1.232767 2.162509 37 1 0 -3.082538 -0.959455 3.795136 38 1 0 -0.250509 1.167550 1.400772 39 6 0 0.087991 -1.775295 -0.410896 40 8 0 1.045417 -2.503176 -0.304393 41 8 0 -1.140472 -2.194100 -0.798611 42 6 0 -1.278861 -3.619100 -0.937054 43 1 0 -2.295008 -3.780623 -1.298302 44 1 0 -0.547825 -4.009377 -1.649104 45 1 0 -1.133369 -4.099646 0.033430 46 1 0 -0.834211 0.137346 -0.623189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563478 0.000000 3 C 2.568969 1.529144 0.000000 4 C 2.841622 2.455157 1.352396 0.000000 5 H 3.913957 3.458042 2.111050 1.086446 0.000000 6 C 2.460285 2.827155 2.459553 1.450292 2.179252 7 C 1.524566 2.543986 2.923611 2.460748 3.405891 8 C 2.586023 3.857830 4.395347 3.837596 4.670110 9 C 3.872606 4.940708 5.241581 4.421248 5.038992 10 C 5.015290 6.196444 6.607005 5.807028 6.402652 11 C 5.222373 6.576533 7.222047 6.595221 7.313790 12 C 4.361301 5.817129 6.645924 6.229836 7.076387 13 C 2.972898 4.451483 5.287091 4.960977 5.869295 14 H 2.610588 4.122146 5.128386 5.050435 6.031521 15 H 4.971677 6.451776 7.401957 7.103370 7.989903 16 H 6.279508 7.641666 8.307802 7.667910 8.361194 17 H 5.972755 7.054153 7.340767 6.434315 6.904026 18 H 4.210174 5.002907 5.030156 4.046210 4.486258 19 H 3.464890 3.894443 3.397225 2.173671 2.456893 20 C 3.914473 2.623685 1.478830 2.471511 2.679612 21 C 4.640847 3.122069 2.520932 3.649023 3.904609 22 C 5.993445 4.491252 3.798813 4.821055 4.858939 23 C 6.661582 5.284152 4.300147 5.116566 4.909186 24 C 6.183726 5.008583 3.786295 4.362251 4.010550 25 C 4.885083 3.830194 2.502119 3.016251 2.776917 26 H 4.826919 4.084836 2.699769 2.803323 2.415395 27 H 6.990151 5.934071 4.649706 5.043545 4.540108 28 H 7.733286 6.345465 5.386640 6.177295 5.905121 29 H 6.691606 5.145763 4.668015 5.737771 5.829071 30 H 4.405032 2.843447 2.744253 3.922069 4.380578 31 C 2.516365 1.525955 2.556339 3.752488 4.646197 32 O 3.108406 2.435831 3.074121 4.228211 5.017882 33 O 3.360098 2.375282 3.538300 4.734768 5.628777 34 C 4.566742 3.707221 4.756175 6.018659 6.864929 35 H 5.254424 4.397615 5.501550 6.735250 7.587773 36 H 4.577797 4.049778 5.195864 6.390401 7.288835 37 H 5.118466 4.072687 4.817960 6.149805 6.874465 38 H 2.143143 1.098974 2.144253 2.903795 3.856676 39 C 1.539849 2.574807 3.234913 3.501388 4.429410 40 O 2.451248 3.257022 3.380417 3.400301 4.112444 41 O 2.375925 3.344468 4.321793 4.780722 5.739985 42 C 3.708531 4.549716 5.306386 5.752648 6.594799 43 H 4.398144 5.229096 6.161388 6.687740 7.578698 44 H 4.084483 5.117287 5.704973 5.915425 6.681694 45 H 4.036504 4.544263 5.111560 5.688460 6.441345 46 H 1.092764 2.145171 3.465656 3.833480 4.917510 6 7 8 9 10 6 C 0.000000 7 C 1.353745 0.000000 8 C 2.494405 1.476609 0.000000 9 C 2.981424 2.513725 1.410151 0.000000 10 C 4.362150 3.794374 2.441137 1.391046 0.000000 11 C 5.175349 4.306351 2.829777 2.419887 1.397782 12 C 4.916900 3.797959 2.441329 2.782272 2.408733 13 C 3.744525 2.516115 1.408818 2.410622 2.784248 14 H 4.056116 2.741507 2.167735 3.403510 3.869563 15 H 5.856310 4.662881 3.419094 3.869068 3.397477 16 H 6.239631 5.392785 3.916213 3.404916 2.160752 17 H 5.012894 4.658976 3.419724 2.146272 1.086871 18 H 2.688060 2.726479 2.162411 1.085691 2.141930 19 H 1.086287 2.118438 2.730170 2.688864 4.001359 20 C 3.822368 4.401393 5.873945 6.684403 8.060255 21 C 4.886071 5.308341 6.734429 7.562055 8.912436 22 C 6.150306 6.662355 8.103189 8.902650 10.264875 23 C 6.544622 7.220983 8.693465 9.452227 10.837623 24 C 5.803773 6.592669 8.056836 8.779288 10.162694 25 C 4.441760 5.221055 6.679113 7.416685 8.794901 26 H 4.118591 4.980858 6.375206 7.062979 8.412614 27 H 6.455513 7.318233 8.755393 9.432661 10.803127 28 H 7.612535 8.307076 9.779499 10.525963 11.912934 29 H 7.001986 7.429981 8.831185 9.633984 10.971555 30 H 4.937696 5.156554 6.491145 7.336445 8.634987 31 C 4.278924 3.871849 5.064829 6.279779 7.453742 32 O 4.850373 4.490247 5.681148 6.959088 8.117930 33 O 5.174543 4.668096 5.703317 6.865535 7.960453 34 C 6.525335 5.978332 6.961108 8.186826 9.227224 35 H 7.177030 6.592494 7.478157 8.639678 9.620441 36 H 6.768557 6.073526 6.941732 8.250514 9.211228 37 H 6.870738 6.502305 7.622034 8.835439 9.954536 38 H 3.115749 2.816431 3.952485 4.878326 6.093291 39 C 3.271989 2.510030 3.339355 4.674444 5.695508 40 O 3.304850 2.942341 3.806583 4.976679 6.020504 41 O 4.521751 3.552386 4.067397 5.466857 6.294541 42 C 5.600116 4.765155 5.227216 6.579105 7.324644 43 H 6.483348 5.525210 5.841214 7.203946 7.830438 44 H 5.622464 4.839920 5.138510 6.392962 7.047378 45 H 5.806615 5.172497 5.875772 7.220335 8.090919 46 H 3.322758 2.160801 2.706273 4.021773 4.974611 11 12 13 14 15 11 C 0.000000 12 C 1.394622 0.000000 13 C 2.421276 1.394630 0.000000 14 H 3.394618 2.139962 1.085565 0.000000 15 H 2.155899 1.086833 2.148080 2.450148 0.000000 16 H 1.086437 2.158709 3.407044 4.289705 2.490423 17 H 2.158287 3.396682 3.871052 4.956410 4.300573 18 H 3.397419 3.867675 3.399195 4.310504 4.954478 19 H 5.025628 5.051275 4.089962 4.624324 6.068385 20 C 8.700491 8.109362 6.740035 6.507425 8.835689 21 C 9.514296 8.885287 7.526196 7.234837 9.565978 22 C 10.894503 10.267638 8.902042 8.585570 10.939830 23 C 11.518889 10.922532 9.545957 9.248267 11.620135 24 C 10.870126 10.313350 8.950100 8.700122 11.038323 25 C 9.486990 8.938911 7.583822 7.371460 9.679464 26 H 9.115010 8.609701 7.293958 7.132490 9.363196 27 H 11.533557 11.005295 9.660650 9.426109 11.734658 28 H 12.604569 12.006602 10.628353 10.314749 12.696284 29 H 11.574062 10.930544 9.583307 9.241219 11.572165 30 H 9.177550 8.529655 7.208117 6.907437 9.176930 31 C 7.639697 6.688838 5.344967 4.740480 7.133629 32 O 8.230572 7.196629 5.853861 5.133121 7.560699 33 O 8.090109 7.140147 5.890046 5.287407 7.520422 34 C 9.230816 8.174147 6.973710 6.232793 8.413272 35 H 9.603989 8.583067 7.462548 6.766130 8.794122 36 H 9.067215 7.905364 6.756835 5.896739 8.022704 37 H 10.038439 9.002012 7.741825 7.011496 9.285771 38 H 6.530392 5.878304 4.602800 4.405558 6.547440 39 C 5.712294 4.692841 3.377565 2.739994 5.118770 40 O 6.147694 5.257610 4.017497 3.550166 5.733638 41 O 6.023441 4.797475 3.640165 2.688499 4.943275 42 C 6.953946 5.701603 4.702253 3.746960 5.691051 43 H 7.295349 5.961307 5.107276 4.067044 5.764754 44 H 6.652379 5.466706 4.589831 3.755867 5.449386 45 H 7.847963 6.644825 5.548497 4.640407 6.716092 46 H 4.967745 3.980632 2.691772 2.175757 4.454949 16 17 18 19 20 16 H 0.000000 17 H 2.491602 0.000000 18 H 4.293012 2.456593 0.000000 19 H 6.028773 4.459183 2.094726 0.000000 20 C 9.786121 8.756440 6.390157 4.634823 0.000000 21 C 10.588383 9.611072 7.282456 5.722578 1.407658 22 C 11.970767 10.935504 8.568652 6.920220 2.436773 23 C 12.604098 11.478743 9.060985 7.219887 2.822042 24 C 11.952362 10.788474 8.374415 6.403874 2.436717 25 C 10.568207 9.443629 7.052854 5.085493 1.406874 26 H 10.180209 9.041372 6.701306 4.650355 2.154481 27 H 12.606432 11.397598 8.998496 6.957728 3.416214 28 H 13.689637 12.539207 10.111875 8.257317 3.908584 29 H 12.637021 11.640807 9.314231 7.785502 3.416592 30 H 10.229162 9.350162 7.121951 5.818481 2.164648 31 C 8.670558 8.378602 6.456934 5.360943 2.989025 32 O 9.252957 9.075961 7.177066 5.920654 3.254987 33 O 9.074155 8.868168 7.064074 6.225378 3.832587 34 C 10.176905 10.171964 8.449419 7.593698 4.784952 35 H 10.508423 10.535545 8.902666 8.215185 5.536498 36 H 9.976615 10.210181 8.634787 7.847204 5.371180 37 H 11.018482 10.883131 9.013117 7.936910 4.519662 38 H 7.567728 6.887864 4.882225 4.074576 3.111055 39 C 6.718455 6.695712 5.114859 4.188566 4.355789 40 O 7.141782 6.949381 5.299292 4.076716 4.367266 41 O 6.936992 7.355949 6.077968 5.433245 5.310749 42 C 7.790992 8.377615 7.206748 6.450965 6.102671 43 H 8.051282 8.904914 7.919204 7.346122 6.936733 44 H 7.441531 8.067055 7.044813 6.338527 6.585446 45 H 8.732094 9.121944 7.728897 6.701221 5.665516 46 H 5.966205 5.977419 4.534085 4.241715 4.732553 21 22 23 24 25 21 C 0.000000 22 C 1.394040 0.000000 23 C 2.420883 1.396063 0.000000 24 C 2.786688 2.411142 1.396512 0.000000 25 C 2.413414 2.785094 2.419710 1.393151 0.000000 26 H 3.397270 3.870575 3.402436 2.151996 1.085943 27 H 3.873420 3.398743 2.157334 1.086827 2.148665 28 H 3.405901 2.158507 1.086544 2.159339 3.405130 29 H 2.149271 1.086985 2.156725 3.398796 3.872050 30 H 1.086220 2.145246 3.398725 3.872744 3.403444 31 C 3.082650 4.249820 5.115934 5.057619 4.127247 32 O 3.492130 4.432012 5.057371 4.890905 4.060127 33 O 3.450668 4.505619 5.619908 5.859518 5.095030 34 C 4.217212 4.954011 6.037892 6.441175 5.895324 35 H 4.797281 5.468171 6.668561 7.213324 6.721090 36 H 5.019444 5.790272 6.751838 7.012044 6.392323 37 H 3.822703 4.299165 5.305005 5.817061 5.476208 38 H 3.276415 4.650333 5.627180 5.536514 4.446718 39 C 5.240526 6.460174 6.912840 6.273082 5.008870 40 O 5.471056 6.583066 6.792898 5.944013 4.682837 41 O 5.977368 7.149030 7.696861 7.194596 6.032978 42 C 6.817373 7.844653 8.223468 7.642743 6.585063 43 H 7.510491 8.520079 8.986441 8.513798 7.504636 44 H 7.461152 8.504213 8.773828 8.045251 6.934214 45 H 6.354775 7.246874 7.520153 6.945832 6.010126 46 H 5.230755 6.586566 7.399680 7.062664 5.820174 26 27 28 29 30 26 H 0.000000 27 H 2.471982 0.000000 28 H 4.300554 2.490170 0.000000 29 H 4.957534 4.301027 2.488633 0.000000 30 H 4.302496 4.959525 4.294187 2.460508 0.000000 31 C 4.549552 5.997524 6.086485 4.758315 2.750205 32 O 4.387233 5.708540 5.964589 5.007589 3.461112 33 O 5.677308 6.871189 6.505584 4.718310 2.732946 34 C 6.535626 7.405661 6.775323 4.974270 3.585836 35 H 7.424182 8.214173 7.349659 5.302528 3.999339 36 H 6.901715 7.911533 7.500332 5.903955 4.495602 37 H 6.200115 6.742019 5.944853 4.265722 3.378107 38 H 4.823078 6.526162 6.661513 5.147122 2.694153 39 C 4.758784 6.932216 7.944603 7.238928 5.220768 40 O 4.199064 6.442137 7.797593 7.475018 5.680103 41 O 5.884241 7.877064 8.684498 7.811890 5.826004 42 C 6.336407 8.188926 9.140369 8.533965 6.806851 43 H 7.334174 9.095196 9.876265 9.118017 7.394268 44 H 6.520317 8.499317 9.702856 9.272337 7.528298 45 H 5.795349 7.437066 8.377968 7.945439 6.465858 46 H 5.855028 7.922355 8.452949 7.157783 4.792883 31 32 33 34 35 31 C 0.000000 32 O 1.210658 0.000000 33 O 1.352535 2.259140 0.000000 34 C 2.356150 2.648036 1.438953 0.000000 35 H 3.238226 3.708158 2.024334 1.090146 0.000000 36 H 2.646157 2.625236 2.088389 1.092720 1.796041 37 H 2.658483 2.654083 2.087465 1.092923 1.796346 38 H 2.129270 3.265277 2.352202 3.790621 4.228544 39 C 2.917811 2.880550 4.019139 4.906109 5.773962 40 O 3.668969 3.394633 4.920576 5.769646 6.713843 41 O 3.173128 2.986587 4.013301 4.592252 5.418763 42 C 4.153600 3.569034 5.044661 5.333346 6.231679 43 H 4.663521 4.113347 5.323257 5.402669 6.202693 44 H 4.973268 4.426646 5.958093 6.363718 7.266058 45 H 3.947076 3.092527 4.929316 5.090111 6.080258 46 H 2.747355 3.453820 3.201363 4.327053 4.865115 36 37 38 39 40 36 H 0.000000 37 H 1.780384 0.000000 38 H 4.301647 4.275221 0.000000 39 C 4.642710 5.329968 3.472328 0.000000 40 O 5.529952 6.019072 4.249853 1.207402 0.000000 41 O 4.054554 5.137945 4.114610 1.354563 2.262275 42 C 4.620509 5.720191 5.425399 2.354728 2.654773 43 H 4.533314 5.875569 5.995782 3.238443 3.711895 44 H 5.693418 6.735469 6.015872 2.632213 2.572025 45 H 4.419948 5.273566 5.512933 2.663035 2.722123 46 H 4.250784 5.077357 2.344877 2.133945 3.256838 41 42 43 44 45 41 O 0.000000 42 C 1.438382 0.000000 43 H 2.024772 1.090479 0.000000 44 H 2.090407 1.092587 1.796674 0.000000 45 H 2.079291 1.092672 1.795743 1.783797 0.000000 46 H 2.358009 3.795670 4.235586 4.281335 4.297994 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.877859 0.373479 -0.208415 2 6 0 0.558851 0.095408 -0.758875 3 6 0 1.232305 -1.083749 -0.055790 4 6 0 0.425390 -2.087643 0.356595 5 1 0 0.864441 -2.993016 0.766349 6 6 0 -1.015630 -2.049186 0.197439 7 6 0 -1.685827 -0.916266 -0.118717 8 6 0 -3.150665 -0.857109 -0.295136 9 6 0 -3.900164 -2.022756 -0.555986 10 6 0 -5.281877 -1.973247 -0.709048 11 6 0 -5.960783 -0.755259 -0.612158 12 6 0 -5.236262 0.410076 -0.363093 13 6 0 -3.850735 0.362578 -0.211265 14 1 0 -3.315878 1.285251 -0.008648 15 1 0 -5.749005 1.365220 -0.285634 16 1 0 -7.039503 -0.716705 -0.735532 17 1 0 -5.831269 -2.888468 -0.913564 18 1 0 -3.389498 -2.975350 -0.658503 19 1 0 -1.558344 -2.976261 0.358724 20 6 0 2.704429 -1.184543 0.042337 21 6 0 3.545091 -0.779687 -1.011646 22 6 0 4.927862 -0.932385 -0.922350 23 6 0 5.504609 -1.485317 0.222475 24 6 0 4.683828 -1.882693 1.280142 25 6 0 3.301615 -1.732117 1.192479 26 1 0 2.671523 -2.009989 2.032148 27 1 0 5.121798 -2.299927 2.183076 28 1 0 6.582960 -1.598554 0.292566 29 1 0 5.556077 -0.623369 -1.753850 30 1 0 3.114959 -0.362047 -1.917425 31 6 0 1.372355 1.385240 -0.703361 32 8 0 1.767843 1.921494 0.307438 33 8 0 1.567765 1.890629 -1.942613 34 6 0 2.299108 3.129019 -1.988587 35 1 0 2.350117 3.398441 -3.043684 36 1 0 1.777895 3.900855 -1.417059 37 1 0 3.301545 2.993455 -1.574797 38 1 0 0.429880 -0.164308 -1.818902 39 6 0 -0.848319 1.072517 1.163302 40 8 0 -0.663225 0.534258 2.228119 41 8 0 -1.093717 2.396750 1.018289 42 6 0 -0.971202 3.171103 2.224236 43 1 0 -1.246694 4.189245 1.947406 44 1 0 -1.638981 2.785877 2.998457 45 1 0 0.060329 3.134385 2.582744 46 1 0 -1.348396 1.065439 -0.911209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3546096 0.1303803 0.1137799 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.1758026909 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.40D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.000817 0.000770 0.001891 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27273614 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392519 0.000291489 0.000229585 2 6 0.000243071 -0.000225961 0.000679519 3 6 -0.000397009 -0.000251752 0.000477028 4 6 0.000293063 0.000331358 -0.000587705 5 1 -0.000014421 -0.000097798 0.000027796 6 6 -0.000111576 -0.000495359 0.000901269 7 6 -0.000664581 0.000849406 -0.000838547 8 6 0.000224978 -0.000430086 0.000578857 9 6 -0.000252661 0.000065286 -0.000583967 10 6 0.000099376 -0.000180118 0.000386231 11 6 -0.000147142 -0.000169974 0.000097091 12 6 0.000141187 0.000094522 -0.000045354 13 6 0.000023646 0.000211138 -0.000017068 14 1 0.000282796 -0.000114634 -0.000424347 15 1 -0.000003717 -0.000021992 -0.000056998 16 1 -0.000030278 0.000033197 -0.000041055 17 1 0.000009909 0.000061819 -0.000012758 18 1 -0.000302586 0.000557350 -0.000459924 19 1 0.000054107 -0.000672579 0.000388307 20 6 0.000020114 0.000126741 -0.000421112 21 6 0.000251323 -0.000271641 -0.000215656 22 6 -0.000018668 0.000047586 -0.000023357 23 6 -0.000005678 0.000034988 -0.000227898 24 6 -0.000094938 0.000073451 0.000023289 25 6 -0.000124477 0.000079856 -0.000009066 26 1 0.000030748 0.000060898 -0.000003609 27 1 0.000020270 -0.000049749 0.000040831 28 1 0.000019437 -0.000000317 0.000048623 29 1 -0.000032077 0.000001841 0.000032869 30 1 -0.000300217 0.000067850 -0.000109952 31 6 -0.000037206 -0.000057747 -0.000629981 32 8 0.000063385 0.000021307 0.000201481 33 8 0.000164665 0.000036804 0.000291555 34 6 0.000103120 0.000124727 -0.000119113 35 1 -0.000056172 0.000050345 0.000040846 36 1 -0.000044372 -0.000091704 -0.000037348 37 1 -0.000002616 -0.000082526 0.000041508 38 1 0.000107244 0.000127926 0.000003044 39 6 0.000333023 -0.000273464 -0.000517583 40 8 -0.000186741 -0.000013832 0.000250342 41 8 -0.000059984 0.000055492 0.000211668 42 6 -0.000083051 0.000139724 0.000057895 43 1 -0.000074217 -0.000030857 0.000004082 44 1 0.000061976 0.000019243 -0.000097726 45 1 0.000017735 -0.000017016 0.000053587 46 1 0.000086693 -0.000015236 0.000412819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901269 RMS 0.000265044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001073734 RMS 0.000270355 Search for a local minimum. Step number 18 out of a maximum of 249 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 12 13 15 16 17 18 DE= -1.96D-04 DEPred=-1.69D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.0091D+00 3.0315D-01 Trust test= 1.16D+00 RLast= 1.01D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 -1 1 1 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00100 0.00350 0.00503 0.00753 0.01156 Eigenvalues --- 0.01411 0.01524 0.01550 0.01822 0.01945 Eigenvalues --- 0.02157 0.02221 0.02521 0.02624 0.02667 Eigenvalues --- 0.02703 0.02735 0.02744 0.02764 0.02774 Eigenvalues --- 0.02784 0.02798 0.02827 0.02830 0.02866 Eigenvalues --- 0.02870 0.02874 0.02878 0.02887 0.02890 Eigenvalues --- 0.02891 0.02907 0.02912 0.03688 0.04407 Eigenvalues --- 0.04733 0.04954 0.05501 0.05917 0.06242 Eigenvalues --- 0.06765 0.10302 0.10350 0.10760 0.10781 Eigenvalues --- 0.13044 0.15565 0.15692 0.15860 0.15939 Eigenvalues --- 0.15970 0.15990 0.15991 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16005 0.16009 Eigenvalues --- 0.16031 0.16100 0.16106 0.16206 0.17369 Eigenvalues --- 0.20557 0.21232 0.21966 0.21994 0.22007 Eigenvalues --- 0.22027 0.22648 0.23044 0.23707 0.24723 Eigenvalues --- 0.24797 0.24922 0.24933 0.25000 0.25015 Eigenvalues --- 0.25268 0.26324 0.26855 0.27555 0.28869 Eigenvalues --- 0.29367 0.29774 0.31405 0.31756 0.31923 Eigenvalues --- 0.31945 0.32007 0.32036 0.32067 0.32196 Eigenvalues --- 0.32922 0.33119 0.33130 0.33165 0.33191 Eigenvalues --- 0.33228 0.33433 0.33597 0.33674 0.33691 Eigenvalues --- 0.33741 0.34222 0.35399 0.39904 0.43661 Eigenvalues --- 0.45171 0.46975 0.49209 0.49992 0.50082 Eigenvalues --- 0.50846 0.51927 0.52144 0.52374 0.52701 Eigenvalues --- 0.53985 0.54876 0.55390 0.56210 0.56346 Eigenvalues --- 0.56487 0.56640 0.57221 0.57427 0.59118 Eigenvalues --- 0.98990 0.99217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.18235774D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.70962 0.40442 -2.00000 0.64320 -0.67273 RFO-DIIS coefs: 0.59600 -1.75272 2.92081 -0.84861 0.00000 Iteration 1 RMS(Cart)= 0.03162766 RMS(Int)= 0.00040881 Iteration 2 RMS(Cart)= 0.00069935 RMS(Int)= 0.00003775 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95454 -0.00010 -0.00095 0.00018 -0.00076 2.95378 R2 2.88101 0.00007 -0.00018 -0.00095 -0.00107 2.87995 R3 2.90989 0.00013 0.00221 -0.00122 0.00099 2.91089 R4 2.06502 -0.00025 -0.00068 0.00071 0.00003 2.06505 R5 2.88966 -0.00100 -0.00173 0.00079 -0.00096 2.88870 R6 2.88364 -0.00023 0.00054 -0.00128 -0.00074 2.88290 R7 2.07676 0.00010 0.00042 0.00030 0.00071 2.07747 R8 2.55566 -0.00008 -0.00049 0.00098 0.00044 2.55609 R9 2.79458 -0.00089 0.00006 -0.00151 -0.00145 2.79313 R10 2.05308 0.00000 -0.00013 0.00005 -0.00008 2.05300 R11 2.74066 -0.00041 0.00123 -0.00154 -0.00033 2.74033 R12 2.55821 0.00079 -0.00006 0.00037 0.00034 2.55854 R13 2.05279 -0.00034 0.00003 0.00006 0.00009 2.05288 R14 2.79039 0.00058 0.00035 -0.00186 -0.00151 2.78888 R15 2.66480 0.00051 -0.00181 0.00117 -0.00064 2.66416 R16 2.66228 0.00027 -0.00139 0.00116 -0.00023 2.66205 R17 2.62870 -0.00034 0.00021 0.00006 0.00026 2.62896 R18 2.05166 -0.00027 0.00011 -0.00002 0.00009 2.05175 R19 2.64143 -0.00018 -0.00114 0.00044 -0.00071 2.64072 R20 2.05389 0.00005 0.00018 0.00002 0.00020 2.05409 R21 2.63545 -0.00046 -0.00013 0.00026 0.00013 2.63558 R22 2.05307 0.00005 0.00025 0.00000 0.00026 2.05332 R23 2.63547 -0.00002 -0.00059 0.00013 -0.00046 2.63501 R24 2.05382 0.00004 0.00019 -0.00000 0.00018 2.05400 R25 2.05142 -0.00027 -0.00018 0.00017 -0.00001 2.05141 R26 2.66009 -0.00026 -0.00219 0.00149 -0.00070 2.65939 R27 2.65861 -0.00021 -0.00119 0.00079 -0.00040 2.65821 R28 2.63435 -0.00012 -0.00002 0.00001 -0.00001 2.63434 R29 2.05266 0.00029 0.00061 -0.00029 0.00031 2.05297 R30 2.63818 -0.00006 -0.00099 0.00059 -0.00040 2.63778 R31 2.05410 0.00004 0.00021 -0.00004 0.00017 2.05427 R32 2.63903 -0.00006 -0.00012 -0.00007 -0.00018 2.63884 R33 2.05327 0.00005 0.00020 0.00003 0.00023 2.05350 R34 2.63267 -0.00001 -0.00055 0.00043 -0.00012 2.63255 R35 2.05381 0.00006 0.00023 0.00001 0.00024 2.05404 R36 2.05214 -0.00001 0.00015 -0.00016 -0.00002 2.05212 R37 2.28781 0.00001 -0.00007 0.00016 0.00009 2.28790 R38 2.55592 -0.00005 -0.00108 0.00074 -0.00033 2.55559 R39 2.71923 -0.00003 0.00027 -0.00051 -0.00024 2.71899 R40 2.06008 0.00008 0.00046 -0.00016 0.00030 2.06038 R41 2.06494 0.00010 0.00037 0.00000 0.00037 2.06532 R42 2.06533 0.00007 0.00018 0.00014 0.00031 2.06564 R43 2.28166 -0.00012 -0.00031 0.00008 -0.00023 2.28143 R44 2.55975 0.00001 0.00041 -0.00024 0.00017 2.55992 R45 2.71815 -0.00010 0.00046 -0.00077 -0.00031 2.71784 R46 2.06071 0.00007 0.00046 -0.00019 0.00026 2.06097 R47 2.06469 0.00010 0.00027 0.00015 0.00042 2.06511 R48 2.06485 0.00006 0.00015 0.00007 0.00022 2.06507 A1 1.93612 0.00027 -0.00020 -0.00019 -0.00038 1.93574 A2 1.95707 -0.00028 -0.00300 -0.00049 -0.00348 1.95360 A3 1.85654 -0.00019 0.00155 -0.00007 0.00157 1.85811 A4 1.91963 0.00025 0.00313 -0.00052 0.00265 1.92228 A5 1.92338 -0.00011 0.00043 -0.00022 0.00011 1.92349 A6 1.86890 0.00004 -0.00212 0.00156 -0.00051 1.86839 A7 1.96056 0.00023 0.00010 -0.00010 -0.00008 1.96048 A8 1.90365 -0.00008 0.00221 -0.00371 -0.00141 1.90225 A9 1.84813 -0.00004 0.00014 0.00009 0.00022 1.84834 A10 1.98262 -0.00015 0.00101 0.00031 0.00129 1.98392 A11 1.88909 -0.00006 -0.00316 0.00205 -0.00107 1.88802 A12 1.87278 0.00011 -0.00049 0.00154 0.00104 1.87382 A13 2.03738 0.00001 0.00274 -0.00224 0.00063 2.03801 A14 2.11938 -0.00080 -0.00334 0.00136 -0.00177 2.11762 A15 2.12131 0.00078 -0.00067 0.00121 0.00075 2.12206 A16 2.08573 0.00000 -0.00040 -0.00007 -0.00041 2.08532 A17 2.14087 -0.00009 -0.00131 0.00087 -0.00048 2.14039 A18 2.05445 0.00010 0.00164 -0.00083 0.00086 2.05532 A19 2.14091 0.00049 -0.00020 0.00055 0.00038 2.14129 A20 2.04596 -0.00070 0.00153 -0.00070 0.00082 2.04678 A21 2.09619 0.00021 -0.00135 0.00015 -0.00121 2.09498 A22 2.04806 -0.00091 0.00014 -0.00162 -0.00132 2.04674 A23 2.07695 -0.00007 0.00229 -0.00129 0.00098 2.07794 A24 2.15622 0.00098 -0.00273 0.00289 0.00015 2.15637 A25 2.11326 0.00107 -0.00303 0.00283 -0.00020 2.11306 A26 2.11827 -0.00026 0.00184 -0.00202 -0.00019 2.11808 A27 2.05165 -0.00081 0.00117 -0.00081 0.00039 2.05204 A28 2.11632 0.00032 -0.00039 0.00009 -0.00026 2.11607 A29 2.08604 0.00038 -0.00148 0.00113 -0.00032 2.08571 A30 2.08064 -0.00071 0.00170 -0.00125 0.00048 2.08112 A31 2.10114 0.00015 -0.00069 0.00046 -0.00022 2.10092 A32 2.08613 -0.00007 0.00089 -0.00062 0.00028 2.08641 A33 2.09588 -0.00008 -0.00025 0.00016 -0.00008 2.09580 A34 2.08078 -0.00012 0.00077 -0.00031 0.00047 2.08125 A35 2.10053 0.00007 -0.00017 0.00016 -0.00001 2.10052 A36 2.10186 0.00005 -0.00064 0.00015 -0.00048 2.10138 A37 2.10262 0.00006 -0.00051 0.00011 -0.00038 2.10223 A38 2.09668 -0.00006 -0.00060 0.00025 -0.00036 2.09633 A39 2.08388 0.00000 0.00111 -0.00036 0.00074 2.08463 A40 2.11377 0.00039 -0.00053 0.00045 -0.00006 2.11371 A41 2.09685 0.00008 0.00015 -0.00039 -0.00026 2.09659 A42 2.07243 -0.00048 0.00040 -0.00010 0.00029 2.07272 A43 2.12376 -0.00067 -0.00154 0.00026 -0.00128 2.12248 A44 2.09824 0.00050 0.00054 0.00060 0.00115 2.09939 A45 2.06072 0.00017 0.00098 -0.00086 0.00012 2.06084 A46 2.10937 0.00002 -0.00003 0.00031 0.00028 2.10965 A47 2.09262 -0.00001 0.00062 -0.00014 0.00048 2.09310 A48 2.08096 -0.00001 -0.00055 -0.00019 -0.00074 2.08022 A49 2.10098 -0.00011 -0.00049 0.00004 -0.00044 2.10054 A50 2.08648 0.00007 0.00008 0.00019 0.00027 2.08675 A51 2.09570 0.00005 0.00041 -0.00024 0.00017 2.09588 A52 2.08399 0.00007 0.00023 0.00004 0.00027 2.08426 A53 2.09923 -0.00003 0.00000 0.00005 0.00006 2.09929 A54 2.09994 -0.00004 -0.00023 -0.00010 -0.00033 2.09961 A55 2.09984 -0.00002 -0.00009 0.00002 -0.00007 2.09977 A56 2.09625 -0.00002 -0.00025 -0.00004 -0.00029 2.09596 A57 2.08701 0.00004 0.00035 0.00001 0.00036 2.08737 A58 2.11140 -0.00013 -0.00060 0.00045 -0.00016 2.11124 A59 2.07764 0.00005 0.00021 -0.00007 0.00014 2.07777 A60 2.09366 0.00008 0.00045 -0.00038 0.00007 2.09373 A61 2.18821 0.00006 0.00006 0.00021 0.00034 2.18855 A62 1.93856 -0.00006 -0.00014 -0.00014 -0.00022 1.93834 A63 2.15589 0.00001 -0.00013 0.00008 0.00000 2.15590 A64 2.00897 -0.00003 0.00045 -0.00047 -0.00003 2.00894 A65 1.84149 0.00003 0.00058 -0.00032 0.00026 1.84175 A66 1.92704 0.00002 -0.00015 0.00009 -0.00006 1.92698 A67 1.92551 0.00003 0.00003 -0.00005 -0.00002 1.92549 A68 1.93261 -0.00000 -0.00030 0.00038 0.00008 1.93269 A69 1.93283 -0.00001 -0.00041 0.00045 0.00004 1.93287 A70 1.90401 -0.00006 0.00024 -0.00053 -0.00029 1.90373 A71 2.19713 0.00031 0.00217 -0.00056 0.00152 2.19865 A72 1.92299 -0.00050 -0.00183 -0.00041 -0.00233 1.92066 A73 2.16277 0.00020 0.00020 0.00083 0.00094 2.16371 A74 2.00546 0.00013 0.00054 -0.00041 0.00014 2.00560 A75 1.84241 0.00004 0.00058 -0.00054 0.00005 1.84245 A76 1.93075 -0.00008 -0.00086 0.00046 -0.00040 1.93035 A77 1.91495 -0.00000 -0.00063 0.00068 0.00005 1.91500 A78 1.93336 0.00001 -0.00007 0.00004 -0.00004 1.93332 A79 1.93175 -0.00001 -0.00022 0.00019 -0.00003 1.93172 A80 1.90990 0.00004 0.00115 -0.00079 0.00036 1.91026 D1 -0.83207 -0.00024 0.00191 -0.00373 -0.00188 -0.83395 D2 -3.04622 -0.00015 -0.00120 -0.00119 -0.00243 -3.04865 D3 1.22654 -0.00021 -0.00180 -0.00125 -0.00308 1.22346 D4 1.32183 0.00008 0.00369 -0.00490 -0.00123 1.32061 D5 -0.89232 0.00017 0.00058 -0.00236 -0.00178 -0.89410 D6 -2.90274 0.00010 -0.00002 -0.00242 -0.00243 -2.90517 D7 -2.92383 -0.00014 0.00067 -0.00333 -0.00276 -2.92659 D8 1.14519 -0.00005 -0.00244 -0.00079 -0.00331 1.14189 D9 -0.86523 -0.00012 -0.00305 -0.00085 -0.00396 -0.86919 D10 0.59804 -0.00001 0.00539 0.00237 0.00774 0.60577 D11 -2.60828 -0.00009 0.00244 0.00227 0.00472 -2.60356 D12 -1.57723 -0.00002 0.00710 0.00350 0.01057 -1.56666 D13 1.49964 -0.00010 0.00415 0.00340 0.00755 1.50719 D14 2.64943 -0.00015 0.00756 0.00204 0.00951 2.65894 D15 -0.55688 -0.00023 0.00461 0.00194 0.00649 -0.55039 D16 -1.39602 -0.00011 0.00662 -0.00260 0.00404 -1.39199 D17 1.77075 -0.00040 -0.00549 0.00328 -0.00220 1.76855 D18 0.76712 0.00022 0.00658 -0.00357 0.00302 0.77013 D19 -2.34930 -0.00007 -0.00554 0.00231 -0.00322 -2.35252 D20 2.85709 0.00025 0.00755 -0.00320 0.00434 2.86143 D21 -0.25932 -0.00004 -0.00457 0.00269 -0.00190 -0.26123 D22 0.57219 -0.00002 -0.00348 0.00036 -0.00319 0.56900 D23 -2.67631 -0.00003 -0.01089 0.00380 -0.00710 -2.68341 D24 2.74329 -0.00007 0.00046 -0.00449 -0.00412 2.73917 D25 -0.50521 -0.00007 -0.00695 -0.00106 -0.00803 -0.51324 D26 -1.46201 -0.00007 -0.00172 -0.00097 -0.00274 -1.46475 D27 1.57268 -0.00007 -0.00913 0.00247 -0.00665 1.56602 D28 1.22430 0.00011 0.00047 0.00666 0.00711 1.23140 D29 -1.88363 -0.00012 0.00097 0.00176 0.00272 -1.88091 D30 -0.97723 -0.00001 -0.00217 0.00951 0.00736 -0.96986 D31 2.19803 -0.00024 -0.00167 0.00461 0.00297 2.20101 D32 -3.06442 0.00008 0.00151 0.00571 0.00720 -3.05721 D33 0.11084 -0.00015 0.00201 0.00082 0.00282 0.11366 D34 3.02994 0.00011 -0.00070 0.00262 0.00198 3.03192 D35 -0.03985 -0.00001 -0.00057 0.00298 0.00244 -0.03741 D36 -0.00462 0.00022 0.00689 -0.00083 0.00606 0.00145 D37 -3.07441 0.00010 0.00702 -0.00048 0.00653 -3.06788 D38 -0.65254 0.00030 0.00662 0.00074 0.00736 -0.64517 D39 2.52256 0.00024 0.00723 0.00070 0.00793 2.53049 D40 2.37700 0.00024 -0.00089 0.00413 0.00324 2.38025 D41 -0.73109 0.00018 -0.00029 0.00410 0.00381 -0.72727 D42 -0.24039 0.00009 0.00790 -0.00396 0.00402 -0.23638 D43 2.91807 0.00030 0.00832 -0.00343 0.00496 2.92303 D44 2.97178 -0.00002 0.00813 -0.00365 0.00452 2.97631 D45 -0.15294 0.00019 0.00855 -0.00311 0.00547 -0.14747 D46 -0.07604 -0.00008 -0.00994 0.00091 -0.00905 -0.08509 D47 3.13348 0.00004 -0.00709 0.00119 -0.00591 3.12757 D48 3.04821 -0.00031 -0.01040 0.00036 -0.00999 3.03822 D49 -0.02546 -0.00018 -0.00754 0.00064 -0.00686 -0.03231 D50 2.86120 -0.00078 -0.04480 -0.00842 -0.05327 2.80793 D51 -0.27896 -0.00073 -0.04477 -0.00741 -0.05221 -0.33117 D52 -0.34938 -0.00095 -0.04788 -0.00871 -0.05655 -0.40593 D53 2.79365 -0.00089 -0.04785 -0.00770 -0.05549 2.73816 D54 3.12983 -0.00001 -0.00314 0.00043 -0.00273 3.12710 D55 -0.03233 -0.00024 -0.00637 -0.00137 -0.00778 -0.04011 D56 -0.01315 -0.00005 -0.00324 -0.00054 -0.00375 -0.01690 D57 3.10788 -0.00029 -0.00646 -0.00234 -0.00881 3.09908 D58 -3.12824 0.00004 0.00304 -0.00006 0.00295 -3.12528 D59 -0.00513 -0.00019 0.00365 -0.00206 0.00158 -0.00356 D60 0.01474 0.00009 0.00309 0.00091 0.00398 0.01872 D61 3.13785 -0.00015 0.00370 -0.00108 0.00260 3.14044 D62 0.00481 0.00000 0.00109 0.00001 0.00114 0.00595 D63 3.13718 -0.00007 -0.00062 -0.00074 -0.00132 3.13586 D64 -3.11629 0.00022 0.00443 0.00178 0.00619 -3.11010 D65 0.01609 0.00016 0.00272 0.00103 0.00373 0.01982 D66 0.00239 0.00003 0.00117 0.00019 0.00137 0.00375 D67 3.13754 -0.00001 -0.00034 -0.00014 -0.00047 3.13707 D68 -3.12994 0.00010 0.00288 0.00095 0.00384 -3.12610 D69 0.00522 0.00006 0.00137 0.00062 0.00200 0.00722 D70 -0.00078 0.00000 -0.00131 0.00018 -0.00114 -0.00192 D71 3.14080 0.00003 -0.00085 0.00029 -0.00058 3.14022 D72 -3.13593 0.00004 0.00019 0.00050 0.00070 -3.13524 D73 0.00565 0.00007 0.00065 0.00061 0.00125 0.00690 D74 -0.00805 -0.00007 -0.00082 -0.00075 -0.00159 -0.00964 D75 -3.13141 0.00016 -0.00142 0.00122 -0.00023 -3.13163 D76 3.13356 -0.00009 -0.00127 -0.00086 -0.00215 3.13141 D77 0.01020 0.00013 -0.00188 0.00111 -0.00078 0.00942 D78 -3.09593 -0.00003 0.00097 -0.00018 0.00079 -3.09514 D79 0.02234 0.00004 0.00318 -0.00111 0.00207 0.02441 D80 0.01286 0.00004 0.00037 -0.00012 0.00025 0.01311 D81 3.13113 0.00010 0.00258 -0.00105 0.00153 3.13266 D82 3.09745 0.00001 -0.00129 0.00078 -0.00050 3.09694 D83 -0.07796 0.00005 0.00050 0.00059 0.00109 -0.07687 D84 -0.01184 -0.00004 -0.00065 0.00073 0.00008 -0.01176 D85 3.09594 0.00000 0.00114 0.00053 0.00167 3.09761 D86 -0.00615 -0.00001 0.00027 -0.00055 -0.00028 -0.00643 D87 3.12887 0.00001 0.00080 -0.00055 0.00024 3.12911 D88 -3.12457 -0.00008 -0.00194 0.00037 -0.00157 -3.12614 D89 0.01044 -0.00005 -0.00141 0.00037 -0.00104 0.00940 D90 -0.00194 -0.00002 -0.00062 0.00061 -0.00001 -0.00196 D91 -3.13572 -0.00000 -0.00091 0.00066 -0.00025 -3.13597 D92 -3.13692 -0.00004 -0.00115 0.00061 -0.00054 -3.13746 D93 0.01249 -0.00003 -0.00144 0.00066 -0.00078 0.01171 D94 0.00297 0.00002 0.00033 0.00000 0.00033 0.00330 D95 -3.12466 0.00002 -0.00053 0.00051 -0.00002 -3.12468 D96 3.13674 0.00000 0.00062 -0.00005 0.00057 3.13731 D97 0.00911 0.00000 -0.00024 0.00046 0.00022 0.00933 D98 0.00408 0.00001 0.00031 -0.00067 -0.00037 0.00371 D99 -3.10339 -0.00003 -0.00150 -0.00048 -0.00198 -3.10537 D100 3.13178 0.00001 0.00116 -0.00118 -0.00002 3.13176 D101 0.02431 -0.00003 -0.00064 -0.00099 -0.00163 0.02268 D102 3.11566 0.00000 -0.00347 0.00259 -0.00087 3.11479 D103 0.00699 -0.00022 -0.00297 -0.00220 -0.00517 0.00182 D104 -3.12538 -0.00004 -0.00058 -0.00049 -0.00107 -3.12645 D105 -1.03650 -0.00001 -0.00068 -0.00017 -0.00085 -1.03735 D106 1.06947 -0.00005 -0.00046 -0.00081 -0.00126 1.06821 D107 -3.04817 0.00012 0.00771 -0.00134 0.00636 -3.04182 D108 0.11800 -0.00017 -0.00417 0.00442 0.00026 0.11826 D109 -3.09301 -0.00004 -0.00391 -0.00066 -0.00457 -3.09759 D110 -1.00070 -0.00005 -0.00411 -0.00069 -0.00481 -1.00551 D111 1.10814 -0.00005 -0.00365 -0.00094 -0.00459 1.10355 Item Value Threshold Converged? Maximum Force 0.001074 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.167291 0.001800 NO RMS Displacement 0.031709 0.001200 NO Predicted change in Energy=-1.669802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081281 -0.258859 -0.170757 2 6 0 0.007346 0.092646 1.350485 3 6 0 1.341678 -0.127865 2.062985 4 6 0 2.462687 0.089725 1.338008 5 1 0 3.432097 0.046590 1.826528 6 6 0 2.427805 0.468030 -0.061460 7 6 0 1.307785 0.374703 -0.816411 8 6 0 1.246351 0.770162 -2.236924 9 6 0 2.163229 1.696324 -2.774637 10 6 0 2.119329 2.058728 -4.117070 11 6 0 1.152432 1.512341 -4.965198 12 6 0 0.229149 0.603048 -4.449550 13 6 0 0.270445 0.240436 -3.103771 14 1 0 -0.455552 -0.476734 -2.733591 15 1 0 -0.529719 0.170428 -5.096370 16 1 0 1.115849 1.798838 -6.012681 17 1 0 2.836445 2.779561 -4.501339 18 1 0 2.903376 2.154321 -2.125601 19 1 0 3.354177 0.822525 -0.504511 20 6 0 1.400687 -0.422547 3.510170 21 6 0 0.515593 0.181311 4.422543 22 6 0 0.620166 -0.065293 5.790600 23 6 0 1.604895 -0.925640 6.278976 24 6 0 2.484027 -1.539907 5.384672 25 6 0 2.382044 -1.293403 4.017367 26 1 0 3.046681 -1.799979 3.323901 27 1 0 3.244840 -2.224029 5.751562 28 1 0 1.682045 -1.121119 7.345127 29 1 0 -0.067464 0.421667 6.477453 30 1 0 -0.248548 0.865464 4.064413 31 6 0 -1.155962 -0.667696 1.979727 32 8 0 -1.191786 -1.862915 2.169403 33 8 0 -2.179124 0.166231 2.273974 34 6 0 -3.339368 -0.467664 2.841631 35 1 0 -4.061408 0.333720 3.000401 36 1 0 -3.738607 -1.217610 2.154129 37 1 0 -3.083083 -0.951019 3.787954 38 1 0 -0.235321 1.163704 1.400710 39 6 0 0.082222 -1.780495 -0.410295 40 8 0 1.034061 -2.515036 -0.300848 41 8 0 -1.150983 -2.191249 -0.791827 42 6 0 -1.302493 -3.615753 -0.919521 43 1 0 -2.322658 -3.771068 -1.272490 44 1 0 -0.579770 -4.016748 -1.634439 45 1 0 -1.154150 -4.091042 0.053250 46 1 0 -0.830841 0.136395 -0.624602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563075 0.000000 3 C 2.568144 1.528634 0.000000 4 C 2.840595 2.455375 1.352626 0.000000 5 H 3.912853 3.457985 2.110971 1.086401 0.000000 6 C 2.458961 2.827211 2.459274 1.450118 2.179613 7 C 1.524002 2.542860 2.923122 2.461003 3.406683 8 C 2.585598 3.855343 4.393718 3.837005 4.670406 9 C 3.864899 4.923033 5.234997 4.425459 5.049987 10 C 5.009814 6.182242 6.601440 5.809712 6.410806 11 C 5.222181 6.573782 7.219518 6.593255 7.312513 12 C 4.367244 5.826673 6.647185 6.224792 7.068075 13 C 2.981216 4.464466 5.289475 4.955607 5.860160 14 H 2.627504 4.149476 5.134090 5.041321 6.015179 15 H 4.981894 6.469655 7.405907 7.096636 7.977333 16 H 6.279532 7.639116 8.305393 7.666008 8.359939 17 H 5.964635 7.033290 7.333335 6.439945 6.918514 18 H 4.196317 4.971988 5.019116 4.056273 4.510144 19 H 3.463038 3.895512 3.397856 2.174081 2.458026 20 C 3.913675 2.621271 1.478061 2.471549 2.679807 21 C 4.634736 3.115078 2.519032 3.648824 3.906845 22 C 5.988794 4.484988 3.797317 4.821254 4.861413 23 C 6.660710 5.280065 4.298873 5.116633 4.910009 24 C 6.186846 5.007378 3.785820 4.362527 4.009513 25 C 4.889190 3.830481 2.502090 3.016374 2.774521 26 H 4.835420 4.088271 2.700539 2.802820 2.408420 27 H 6.995989 5.934461 4.649896 5.044271 4.538355 28 H 7.732687 6.341417 5.385483 6.177460 5.906027 29 H 6.684605 5.138059 4.666391 5.738096 5.832556 30 H 4.394264 2.833396 2.742487 3.922480 4.384727 31 C 2.514458 1.525565 2.556668 3.752347 4.645854 32 O 3.109669 2.435726 3.072484 4.226014 5.014386 33 O 3.356612 2.374636 3.539357 4.735852 5.630304 34 C 4.562776 3.706475 4.757514 6.019586 6.866413 35 H 5.250644 4.397169 5.503194 6.736980 7.590325 36 H 4.573384 4.049046 5.196647 6.389931 7.288657 37 H 5.115044 4.072007 4.819918 6.151500 6.876772 38 H 2.143230 1.099352 2.143288 2.904585 3.857360 39 C 1.540374 2.571889 3.230251 3.495840 4.423039 40 O 2.452559 3.252853 3.373562 3.392875 4.103441 41 O 2.374517 3.338773 4.315190 4.774689 5.733091 42 C 3.707319 4.541017 5.296446 5.744875 6.585581 43 H 4.396401 5.218927 6.150258 6.679817 7.569388 44 H 4.086696 5.112886 5.699677 5.912285 6.677132 45 H 4.032629 4.531572 5.096564 5.675468 6.426366 46 H 1.092779 2.146029 3.465947 3.834233 4.918205 6 7 8 9 10 6 C 0.000000 7 C 1.353922 0.000000 8 C 2.493945 1.475811 0.000000 9 C 2.989990 2.512592 1.409815 0.000000 10 C 4.367317 3.793270 2.440787 1.391183 0.000000 11 C 5.173375 4.304740 2.828980 2.419528 1.397407 12 C 4.909955 3.796749 2.440972 2.782311 2.408802 13 C 3.736530 2.515177 1.408696 2.410513 2.784122 14 H 4.043095 2.740417 2.167465 3.403217 3.869444 15 H 5.846866 4.662210 3.419143 3.869209 3.397375 16 H 6.237733 5.391310 3.915552 3.404768 2.160521 17 H 5.022220 4.658201 3.419599 2.146654 1.086977 18 H 2.707476 2.725239 2.161949 1.085738 2.142387 19 H 1.086336 2.117910 2.728905 2.708386 4.012933 20 C 3.821601 4.400402 5.871581 6.676068 8.052823 21 C 4.883138 5.302038 6.725270 7.537199 8.889413 22 C 6.148056 6.657253 8.095137 8.879619 10.243090 23 C 6.543747 7.219673 8.690504 9.442158 10.828152 24 C 5.804767 6.595658 8.059589 8.783531 10.166921 25 C 4.443148 5.225133 6.683132 7.424127 8.801981 26 H 4.121594 4.989507 6.385107 7.084969 8.433129 27 H 6.458014 7.324197 8.762137 9.446434 10.816593 28 H 7.611772 8.305917 9.776629 10.515662 11.903134 29 H 6.998993 7.422532 8.819747 9.602183 10.941022 30 H 4.933928 5.146403 6.476933 7.299288 8.600430 31 C 4.277815 3.869759 5.061491 6.261757 7.438538 32 O 4.848865 4.491088 5.682722 6.954699 8.115572 33 O 5.173889 4.663955 5.696210 6.832693 7.931184 34 C 6.524090 5.973851 6.953615 8.154992 9.198019 35 H 7.176553 6.587714 7.469429 8.599643 9.583087 36 H 6.765711 6.068413 6.934146 8.222859 9.185735 37 H 6.870340 6.499034 7.616142 8.809076 9.930412 38 H 3.116753 2.814130 3.947482 4.844611 6.065587 39 C 3.267921 2.512332 3.346284 4.691372 5.712234 40 O 3.301289 2.948104 3.819160 5.013004 6.054806 41 O 4.518067 3.553907 4.074981 5.479851 6.309872 42 C 5.597202 4.769478 5.241031 6.608393 7.357508 43 H 6.481006 5.529515 5.855828 7.229938 7.861896 44 H 5.624323 4.849420 5.158703 6.439200 7.096478 45 H 5.799026 5.173038 5.885458 7.245383 8.119539 46 H 3.323535 2.160394 2.704805 4.002560 4.959456 11 12 13 14 15 11 C 0.000000 12 C 1.394690 0.000000 13 C 2.420859 1.394387 0.000000 14 H 3.394423 2.139921 1.085559 0.000000 15 H 2.155823 1.086930 2.148398 2.450927 0.000000 16 H 1.086572 2.158594 3.406623 4.289518 2.489827 17 H 2.157987 3.396746 3.871009 4.956374 4.300314 18 H 3.397242 3.867646 3.398838 4.309815 4.954538 19 H 5.022076 5.037589 4.074847 4.601185 6.049384 20 C 8.696970 8.110579 6.742492 6.514070 8.840284 21 C 9.502993 8.886729 7.530537 7.251648 9.576142 22 C 10.883907 10.269385 8.906493 8.601645 10.950065 23 C 11.514336 10.923866 9.548635 9.255988 11.625680 24 C 10.872404 10.314488 8.951158 8.699290 11.039028 25 C 9.490554 8.939808 7.584334 7.368469 9.678914 26 H 9.125174 8.610434 7.292856 7.121083 9.358104 27 H 11.540692 11.006791 9.661135 9.420391 11.732789 28 H 12.599988 12.008250 10.631364 10.323038 12.702395 29 H 11.559065 10.932534 9.588894 9.262887 11.585776 30 H 9.160517 8.531391 7.214074 6.932331 9.191414 31 C 7.636310 6.698427 5.357358 4.768900 7.153026 32 O 8.233483 7.204899 5.862471 5.148096 7.573921 33 O 8.081887 7.155163 5.909825 5.334774 7.552650 34 C 9.221891 8.187922 6.991420 6.276909 8.444712 35 H 9.592917 8.601348 7.485624 6.821855 8.834999 36 H 9.058681 7.916215 6.770812 5.934404 8.049431 37 H 10.031222 9.013461 7.756390 7.046944 9.311741 38 H 6.524737 5.895390 4.625859 4.453312 6.579158 39 C 5.721474 4.692382 3.372596 2.717848 5.112717 40 O 6.163598 5.251863 4.004012 3.505975 5.714382 41 O 6.036500 4.805393 3.643986 2.682095 4.948998 42 C 6.977931 5.710107 4.702688 3.723117 5.690204 43 H 7.323029 5.978154 5.115656 4.058760 5.776857 44 H 6.683211 5.470075 4.583167 3.708809 5.433223 45 H 7.867850 6.650054 5.545986 4.617115 6.713318 46 H 4.966626 3.996445 2.714762 2.228139 4.482025 16 17 18 19 20 16 H 0.000000 17 H 2.491269 0.000000 18 H 4.293136 2.457547 0.000000 19 H 6.025216 4.480253 2.145888 0.000000 20 C 9.782657 8.746381 6.376538 4.635082 0.000000 21 C 10.576890 9.579819 7.243788 5.722287 1.407288 22 C 11.959855 10.905462 8.532642 6.920366 2.436638 23 C 12.599475 11.465619 9.044839 7.220233 2.821541 24 C 11.954864 10.794221 8.380177 6.404742 2.436366 25 C 10.571994 9.453247 7.063614 5.086214 1.406664 26 H 10.190749 9.069221 6.734545 4.650680 2.154370 27 H 12.614019 11.415983 9.018660 6.959303 3.416149 28 H 13.684946 12.525442 10.095288 8.257760 3.908204 29 H 12.621422 11.598545 9.265016 7.785637 3.416568 30 H 10.211787 9.303390 7.064846 5.818637 2.164747 31 C 8.667381 8.356262 6.426175 5.360368 2.989783 32 O 9.256355 9.070724 7.166282 5.918376 3.254724 33 O 9.065920 8.825548 7.010033 6.226404 3.832738 34 C 10.167834 10.129381 8.397622 7.593734 4.787181 35 H 10.496962 10.480392 8.837347 8.216705 5.537714 36 H 9.968023 10.173688 8.590805 7.844622 5.374319 37 H 11.011139 10.847600 8.969446 7.937822 4.523344 38 H 7.562237 6.846965 4.823652 4.078084 3.105243 39 C 6.728056 6.716882 5.136532 4.182137 4.353437 40 O 7.158298 6.994674 5.350416 4.069855 4.363116 41 O 6.951017 7.373535 6.091040 5.427877 5.305328 42 C 7.817062 8.417854 7.241389 6.446325 6.093103 43 H 8.081868 8.941619 7.946664 7.342842 6.924574 44 H 7.474300 8.128928 7.103214 6.338078 6.580843 45 H 8.754377 9.158293 7.759864 6.691730 5.651137 46 H 5.965293 5.955200 4.502155 4.242590 4.731645 21 22 23 24 25 21 C 0.000000 22 C 1.394034 0.000000 23 C 2.420385 1.395851 0.000000 24 C 2.786219 2.411066 1.396415 0.000000 25 C 2.413005 2.785108 2.419522 1.393086 0.000000 26 H 3.396900 3.870621 3.402305 2.151974 1.085935 27 H 3.873079 3.398614 2.157173 1.086953 2.148933 28 H 3.405647 2.158450 1.086666 2.159153 3.404948 29 H 2.149508 1.087075 2.156714 3.398831 3.872155 30 H 1.086385 2.144923 3.398175 3.872448 3.403371 31 C 3.079327 4.247385 5.115897 5.060032 4.130493 32 O 3.488644 4.430314 5.058507 4.894271 4.063443 33 O 3.446458 4.500699 5.617030 5.859379 5.096489 34 C 4.216772 4.953406 6.039107 6.444276 5.899047 35 H 4.795273 5.464573 6.666485 7.213733 6.723081 36 H 5.020049 5.792293 6.756672 7.018651 6.398419 37 H 3.825616 4.302227 5.308764 5.821427 5.480645 38 H 3.265033 4.638257 5.616870 5.529585 4.442395 39 C 5.233814 6.456191 6.913440 6.277594 5.013045 40 O 5.463471 6.578624 6.793093 5.947975 4.685768 41 O 5.966252 7.140378 7.693691 7.196296 6.034629 42 C 6.801527 7.831227 8.216323 7.641316 6.583462 43 H 7.490684 8.501778 8.974785 8.508825 7.500375 44 H 7.450540 8.496179 8.772106 8.049194 6.937713 45 H 6.334963 7.229941 7.509445 6.940366 6.003805 46 H 5.223846 6.580343 7.397304 7.064680 5.823644 26 27 28 29 30 26 H 0.000000 27 H 2.472372 0.000000 28 H 4.300388 2.489616 0.000000 29 H 4.957671 4.300928 2.488740 0.000000 30 H 4.302496 4.959354 4.293807 2.460185 0.000000 31 C 4.555334 6.001330 6.086657 4.754060 2.742243 32 O 4.393338 5.713660 5.966346 5.004269 3.453232 33 O 5.681317 6.872142 6.502499 4.711008 2.724284 34 C 6.541350 7.409744 6.776656 4.971466 3.581284 35 H 7.428475 8.215365 7.347139 5.296151 3.994092 36 H 6.909967 7.919781 7.505947 5.903868 4.490979 37 H 6.205649 6.746771 5.948854 4.267509 3.377962 38 H 4.822200 6.520595 6.650774 5.133431 2.680379 39 C 4.767873 6.940270 7.946117 7.232773 5.208984 40 O 4.207226 6.450108 7.798963 7.468798 5.668189 41 O 5.891748 7.882910 8.682237 7.800242 5.808696 42 C 6.341843 8.192586 9.134280 8.517117 6.784667 43 H 7.337697 9.095475 9.865252 9.095413 7.367624 44 H 6.530724 8.508496 9.702221 9.260928 7.511499 45 H 5.795956 7.436908 8.368746 7.925643 6.440225 46 H 5.863053 7.927057 8.450593 7.148658 4.780948 31 32 33 34 35 31 C 0.000000 32 O 1.210706 0.000000 33 O 1.352359 2.259027 0.000000 34 C 2.355877 2.647777 1.438828 0.000000 35 H 3.238244 3.708166 2.024535 1.090305 0.000000 36 H 2.646295 2.627346 2.088388 1.092918 1.796386 37 H 2.657772 2.651088 2.087469 1.093088 1.796639 38 H 2.129992 3.265905 2.352851 3.791137 4.229281 39 C 2.912666 2.878321 4.013567 4.899574 5.768225 40 O 3.661951 3.388480 4.913599 5.761405 6.706524 41 O 3.162712 2.979656 4.001739 4.578405 5.406203 42 C 4.137409 3.553330 5.026957 5.310894 6.210937 43 H 4.644245 4.094698 5.300974 5.373283 6.174960 44 H 4.960882 4.413930 5.943983 6.344020 7.247767 45 H 3.928182 3.073121 4.909843 5.067457 6.059403 46 H 2.744958 3.454560 3.196951 4.321154 4.859645 36 37 38 39 40 36 H 0.000000 37 H 1.780496 0.000000 38 H 4.302476 4.275597 0.000000 39 C 4.635929 5.322826 3.471150 0.000000 40 O 5.521647 6.009603 4.247324 1.207281 0.000000 41 O 4.040101 5.123043 4.111127 1.354652 2.262812 42 C 4.597071 5.694877 5.418998 2.354765 2.655903 43 H 4.501863 5.842860 5.987900 3.238705 3.713390 44 H 5.671567 6.713242 6.013973 2.633931 2.576443 45 H 4.398832 5.246764 5.502023 2.661226 2.719826 46 H 4.243792 5.072052 2.347743 2.134029 3.257723 41 42 43 44 45 41 O 0.000000 42 C 1.438219 0.000000 43 H 2.024768 1.090618 0.000000 44 H 2.090150 1.092810 1.796948 0.000000 45 H 2.079274 1.092790 1.795935 1.784301 0.000000 46 H 2.355500 3.793158 4.232439 4.281519 4.293628 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879670 0.372154 -0.205325 2 6 0 0.556571 0.087528 -0.752502 3 6 0 1.229786 -1.082753 -0.035602 4 6 0 0.422919 -2.080323 0.392673 5 1 0 0.862579 -2.979556 0.814986 6 6 0 -1.018033 -2.043253 0.234168 7 6 0 -1.687795 -0.915867 -0.102766 8 6 0 -3.151164 -0.860389 -0.285783 9 6 0 -3.889870 -2.019949 -0.597728 10 6 0 -5.271493 -1.974943 -0.754201 11 6 0 -5.959856 -0.767312 -0.610920 12 6 0 -5.245517 0.393104 -0.313739 13 6 0 -3.860440 0.350072 -0.158745 14 1 0 -3.333032 1.267958 0.081598 15 1 0 -5.766596 1.340243 -0.200509 16 1 0 -7.038463 -0.731808 -0.737350 17 1 0 -5.812958 -2.884849 -0.999975 18 1 0 -3.370196 -2.962236 -0.742164 19 1 0 -1.562507 -2.965900 0.414158 20 6 0 2.701565 -1.184799 0.054495 21 6 0 3.534800 -0.789070 -1.008320 22 6 0 4.917999 -0.943056 -0.928452 23 6 0 5.502095 -1.488079 0.216179 24 6 0 4.688766 -1.876132 1.282896 25 6 0 3.306196 -1.724485 1.204218 26 1 0 2.681748 -1.996689 2.049928 27 1 0 5.133242 -2.287173 2.185644 28 1 0 6.580849 -1.602757 0.279286 29 1 0 5.540578 -0.640863 -1.766789 30 1 0 3.099093 -0.376205 -1.913823 31 6 0 1.367977 1.378796 -0.712530 32 8 0 1.768737 1.924384 0.291229 33 8 0 1.559652 1.871002 -1.957467 34 6 0 2.287892 3.110428 -2.018425 35 1 0 2.337257 3.368142 -3.076684 36 1 0 1.765410 3.887545 -1.454890 37 1 0 3.291181 2.982028 -1.603980 38 1 0 0.427496 -0.186228 -1.809371 39 6 0 -0.844515 1.086242 1.159078 40 8 0 -0.653573 0.561466 2.229441 41 8 0 -1.085205 2.409447 0.996974 42 6 0 -0.949836 3.200505 2.190446 43 1 0 -1.218462 4.216817 1.899936 44 1 0 -1.617029 2.832143 2.973643 45 1 0 0.083372 3.160572 2.544106 46 1 0 -1.350718 1.057917 -0.913851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3540906 0.1304792 0.1138847 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.6968260113 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.41D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003212 -0.000617 0.000033 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27289686 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000231675 0.000037079 -0.000091934 2 6 0.000162870 0.000229820 0.000297692 3 6 -0.000148706 -0.000119495 0.000204969 4 6 0.000027026 0.000046678 -0.000303649 5 1 0.000019975 -0.000003190 -0.000017500 6 6 0.000026108 -0.000222925 0.000302104 7 6 -0.000299285 0.000377984 -0.000228640 8 6 0.000178527 -0.000287527 0.000245573 9 6 -0.000062509 0.000125339 -0.000283321 10 6 0.000160785 -0.000014054 0.000229669 11 6 -0.000141530 -0.000085395 -0.000163603 12 6 0.000070518 0.000061018 -0.000079088 13 6 -0.000108785 0.000011925 -0.000029108 14 1 0.000112981 -0.000048213 -0.000192291 15 1 0.000008976 0.000001305 0.000034114 16 1 -0.000004622 0.000011978 0.000032516 17 1 -0.000012333 -0.000004464 0.000025070 18 1 -0.000148192 0.000278546 -0.000157202 19 1 0.000048066 -0.000307235 0.000192677 20 6 0.000094609 0.000055776 -0.000345911 21 6 -0.000137114 -0.000089942 0.000070642 22 6 -0.000087160 0.000080026 -0.000056746 23 6 0.000048244 -0.000036190 0.000074458 24 6 0.000037104 -0.000006112 0.000004052 25 6 0.000068200 0.000024930 0.000058181 26 1 -0.000007211 -0.000014427 -0.000004156 27 1 -0.000025462 0.000005154 -0.000021955 28 1 -0.000007241 0.000005441 -0.000022189 29 1 0.000015444 -0.000014595 -0.000018848 30 1 -0.000141814 0.000027804 -0.000086271 31 6 0.000177973 -0.000019905 0.000207630 32 8 -0.000026453 0.000046476 -0.000005660 33 8 -0.000047585 0.000067952 0.000053289 34 6 0.000000388 0.000014572 -0.000004278 35 1 0.000022480 -0.000026601 0.000006285 36 1 -0.000018225 0.000009789 0.000031670 37 1 -0.000035114 -0.000020190 -0.000042775 38 1 -0.000019750 -0.000089671 -0.000004201 39 6 0.000093137 0.000052194 -0.000010193 40 8 -0.000157078 -0.000005614 -0.000063883 41 8 0.000027694 -0.000103990 -0.000012358 42 6 -0.000042387 -0.000044762 -0.000021088 43 1 0.000021628 -0.000023591 0.000010806 44 1 -0.000040556 -0.000004484 0.000007861 45 1 0.000017745 0.000030262 -0.000030637 46 1 0.000046960 -0.000009474 0.000208225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377984 RMS 0.000121037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505503 RMS 0.000129984 Search for a local minimum. Step number 19 out of a maximum of 249 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 15 16 17 18 19 DE= -1.61D-04 DEPred=-1.67D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.0091D+00 3.5269D-01 Trust test= 9.63D-01 RLast= 1.18D-01 DXMaxT set to 6.00D-01 ITU= 1 1 0 -1 1 -1 1 1 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00110 0.00385 0.00598 0.00713 0.01168 Eigenvalues --- 0.01358 0.01524 0.01554 0.01826 0.01924 Eigenvalues --- 0.02147 0.02202 0.02525 0.02618 0.02668 Eigenvalues --- 0.02706 0.02726 0.02747 0.02761 0.02778 Eigenvalues --- 0.02788 0.02796 0.02826 0.02831 0.02867 Eigenvalues --- 0.02871 0.02874 0.02878 0.02889 0.02890 Eigenvalues --- 0.02899 0.02907 0.02922 0.03588 0.04387 Eigenvalues --- 0.04720 0.04921 0.05391 0.05910 0.06234 Eigenvalues --- 0.06727 0.10301 0.10349 0.10758 0.10781 Eigenvalues --- 0.13000 0.15564 0.15683 0.15868 0.15907 Eigenvalues --- 0.15970 0.15989 0.15991 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16030 0.16088 0.16115 0.16205 0.17395 Eigenvalues --- 0.20523 0.20797 0.21966 0.21994 0.22008 Eigenvalues --- 0.22020 0.22631 0.23047 0.23704 0.24599 Eigenvalues --- 0.24743 0.24924 0.24929 0.25008 0.25017 Eigenvalues --- 0.25181 0.26241 0.26847 0.27612 0.28780 Eigenvalues --- 0.29221 0.29894 0.31384 0.31753 0.31923 Eigenvalues --- 0.31945 0.32007 0.32036 0.32068 0.32157 Eigenvalues --- 0.32921 0.33119 0.33130 0.33165 0.33190 Eigenvalues --- 0.33228 0.33432 0.33596 0.33665 0.33677 Eigenvalues --- 0.33743 0.34183 0.35178 0.39928 0.43651 Eigenvalues --- 0.45192 0.47487 0.49226 0.49995 0.50109 Eigenvalues --- 0.50926 0.51955 0.52124 0.52348 0.52696 Eigenvalues --- 0.53970 0.54879 0.55309 0.56159 0.56333 Eigenvalues --- 0.56487 0.56662 0.57262 0.57451 0.59350 Eigenvalues --- 0.98993 0.99210 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.08043291D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36687 -0.33716 0.04964 -0.35025 0.27695 RFO-DIIS coefs: -0.08373 -0.90063 0.15721 1.45328 -0.63218 Iteration 1 RMS(Cart)= 0.01633895 RMS(Int)= 0.00006415 Iteration 2 RMS(Cart)= 0.00010184 RMS(Int)= 0.00002392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95378 0.00030 0.00021 0.00113 0.00134 2.95512 R2 2.87995 0.00011 -0.00079 0.00016 -0.00059 2.87936 R3 2.91089 0.00012 0.00057 -0.00021 0.00036 2.91125 R4 2.06505 -0.00013 -0.00034 -0.00007 -0.00041 2.06465 R5 2.88870 -0.00047 -0.00222 0.00113 -0.00109 2.88761 R6 2.88290 0.00001 0.00026 0.00006 0.00032 2.88323 R7 2.07747 -0.00008 0.00027 -0.00042 -0.00015 2.07733 R8 2.55609 -0.00005 0.00010 0.00012 0.00019 2.55629 R9 2.79313 -0.00035 0.00010 -0.00088 -0.00078 2.79235 R10 2.05300 0.00001 -0.00016 0.00012 -0.00004 2.05296 R11 2.74033 -0.00022 0.00030 -0.00084 -0.00056 2.73976 R12 2.55854 0.00033 0.00008 0.00010 0.00018 2.55873 R13 2.05288 -0.00014 -0.00029 0.00022 -0.00007 2.05281 R14 2.78888 0.00034 0.00113 -0.00113 0.00000 2.78888 R15 2.66416 0.00033 -0.00012 0.00026 0.00014 2.66430 R16 2.66205 0.00024 -0.00021 0.00037 0.00017 2.66222 R17 2.62896 -0.00015 -0.00007 0.00000 -0.00008 2.62888 R18 2.05175 -0.00008 -0.00025 0.00023 -0.00002 2.05173 R19 2.64072 0.00006 -0.00034 0.00032 -0.00003 2.64069 R20 2.05409 -0.00002 0.00009 -0.00016 -0.00007 2.05402 R21 2.63558 -0.00014 -0.00029 0.00023 -0.00006 2.63552 R22 2.05332 -0.00003 0.00011 -0.00020 -0.00009 2.05324 R23 2.63501 0.00007 -0.00006 0.00006 0.00001 2.63502 R24 2.05400 -0.00003 0.00008 -0.00018 -0.00010 2.05390 R25 2.05141 -0.00011 -0.00032 0.00018 -0.00014 2.05127 R26 2.65939 0.00010 -0.00077 0.00082 0.00005 2.65944 R27 2.65821 0.00003 -0.00013 0.00027 0.00014 2.65835 R28 2.63434 -0.00006 0.00014 -0.00019 -0.00004 2.63430 R29 2.05297 0.00015 0.00032 -0.00007 0.00025 2.05322 R30 2.63778 0.00010 -0.00041 0.00035 -0.00006 2.63772 R31 2.05427 -0.00003 0.00008 -0.00018 -0.00011 2.05417 R32 2.63884 0.00006 0.00010 0.00003 0.00013 2.63897 R33 2.05350 -0.00002 0.00009 -0.00017 -0.00008 2.05342 R34 2.63255 0.00001 -0.00027 0.00009 -0.00017 2.63238 R35 2.05404 -0.00003 0.00012 -0.00022 -0.00010 2.05394 R36 2.05212 0.00000 -0.00006 0.00009 0.00003 2.05214 R37 2.28790 -0.00005 -0.00005 -0.00009 -0.00014 2.28776 R38 2.55559 0.00010 -0.00026 0.00042 0.00016 2.55575 R39 2.71899 0.00003 -0.00001 -0.00003 -0.00004 2.71895 R40 2.06038 -0.00003 0.00021 -0.00031 -0.00011 2.06027 R41 2.06532 -0.00002 0.00019 -0.00022 -0.00002 2.06529 R42 2.06564 -0.00004 0.00009 -0.00025 -0.00016 2.06547 R43 2.28143 -0.00013 -0.00018 -0.00002 -0.00020 2.28123 R44 2.55992 0.00007 0.00012 0.00003 0.00015 2.56007 R45 2.71784 0.00005 0.00027 -0.00016 0.00011 2.71795 R46 2.06097 -0.00002 0.00018 -0.00024 -0.00006 2.06091 R47 2.06511 -0.00003 0.00016 -0.00022 -0.00006 2.06505 R48 2.06507 -0.00004 0.00004 -0.00018 -0.00014 2.06493 A1 1.93574 0.00003 0.00242 -0.00065 0.00176 1.93750 A2 1.95360 0.00011 -0.00150 0.00132 -0.00020 1.95340 A3 1.85811 -0.00013 -0.00164 -0.00002 -0.00163 1.85648 A4 1.92228 -0.00004 0.00036 -0.00128 -0.00085 1.92143 A5 1.92349 0.00003 0.00133 0.00024 0.00148 1.92497 A6 1.86839 -0.00001 -0.00113 0.00048 -0.00062 1.86777 A7 1.96048 0.00005 0.00125 0.00021 0.00140 1.96189 A8 1.90225 0.00024 -0.00064 -0.00027 -0.00085 1.90140 A9 1.84834 -0.00007 0.00023 -0.00072 -0.00051 1.84783 A10 1.98392 -0.00025 -0.00001 0.00042 0.00037 1.98429 A11 1.88802 0.00007 -0.00082 0.00092 0.00013 1.88815 A12 1.87382 -0.00004 -0.00003 -0.00067 -0.00069 1.87313 A13 2.03801 0.00003 0.00111 -0.00074 0.00038 2.03838 A14 2.11762 -0.00051 -0.00245 0.00081 -0.00162 2.11600 A15 2.12206 0.00047 0.00061 -0.00001 0.00063 2.12269 A16 2.08532 0.00003 -0.00007 0.00007 -0.00003 2.08529 A17 2.14039 0.00000 0.00015 0.00046 0.00054 2.14093 A18 2.05532 -0.00003 -0.00005 -0.00059 -0.00068 2.05464 A19 2.14129 0.00021 0.00082 0.00017 0.00101 2.14229 A20 2.04678 -0.00034 -0.00118 0.00006 -0.00113 2.04565 A21 2.09498 0.00013 0.00036 -0.00021 0.00014 2.09512 A22 2.04674 -0.00038 -0.00074 0.00018 -0.00045 2.04629 A23 2.07794 0.00014 0.00010 0.00070 0.00077 2.07870 A24 2.15637 0.00023 0.00035 -0.00085 -0.00052 2.15585 A25 2.11306 0.00031 0.00038 -0.00081 -0.00044 2.11263 A26 2.11808 0.00004 0.00038 0.00075 0.00113 2.11921 A27 2.05204 -0.00035 -0.00077 0.00006 -0.00069 2.05135 A28 2.11607 0.00016 0.00038 0.00003 0.00044 2.11651 A29 2.08571 0.00014 0.00047 -0.00025 0.00025 2.08597 A30 2.08112 -0.00030 -0.00095 0.00023 -0.00069 2.08044 A31 2.10092 0.00007 0.00003 0.00005 0.00009 2.10101 A32 2.08641 -0.00005 0.00007 -0.00029 -0.00021 2.08620 A33 2.09580 -0.00002 -0.00013 0.00024 0.00012 2.09592 A34 2.08125 -0.00009 -0.00014 -0.00020 -0.00033 2.08092 A35 2.10052 0.00004 0.00015 -0.00001 0.00015 2.10067 A36 2.10138 0.00005 -0.00003 0.00020 0.00018 2.10156 A37 2.10223 0.00008 -0.00014 0.00031 0.00018 2.10241 A38 2.09633 -0.00002 -0.00016 0.00024 0.00008 2.09641 A39 2.08463 -0.00006 0.00030 -0.00055 -0.00026 2.08437 A40 2.11371 0.00012 0.00056 -0.00026 0.00032 2.11402 A41 2.09659 0.00007 0.00051 0.00002 0.00052 2.09711 A42 2.07272 -0.00020 -0.00107 0.00025 -0.00083 2.07189 A43 2.12248 -0.00035 -0.00115 0.00024 -0.00091 2.12157 A44 2.09939 0.00030 0.00109 0.00010 0.00120 2.10059 A45 2.06084 0.00006 0.00006 -0.00035 -0.00029 2.06055 A46 2.10965 -0.00001 0.00016 0.00008 0.00025 2.10990 A47 2.09310 -0.00003 0.00045 -0.00021 0.00024 2.09335 A48 2.08022 0.00004 -0.00060 0.00012 -0.00048 2.07974 A49 2.10054 -0.00002 -0.00018 0.00013 -0.00005 2.10049 A50 2.08675 0.00001 -0.00001 -0.00007 -0.00007 2.08668 A51 2.09588 0.00001 0.00019 -0.00006 0.00013 2.09600 A52 2.08426 0.00001 0.00004 -0.00015 -0.00011 2.08415 A53 2.09929 -0.00001 0.00012 -0.00003 0.00009 2.09938 A54 2.09961 -0.00000 -0.00016 0.00017 0.00001 2.09962 A55 2.09977 0.00001 -0.00004 0.00014 0.00010 2.09987 A56 2.09596 0.00000 -0.00018 0.00017 -0.00001 2.09595 A57 2.08737 -0.00002 0.00022 -0.00031 -0.00008 2.08729 A58 2.11124 -0.00005 -0.00005 0.00015 0.00009 2.11133 A59 2.07777 0.00003 0.00019 0.00009 0.00028 2.07805 A60 2.09373 0.00003 -0.00013 -0.00025 -0.00037 2.09335 A61 2.18855 0.00003 0.00029 0.00011 0.00041 2.18896 A62 1.93834 0.00000 -0.00060 0.00023 -0.00037 1.93797 A63 2.15590 -0.00003 0.00031 -0.00038 -0.00007 2.15582 A64 2.00894 0.00002 -0.00001 0.00017 0.00016 2.00910 A65 1.84175 -0.00000 0.00031 -0.00030 0.00000 1.84175 A66 1.92698 0.00003 -0.00049 0.00060 0.00010 1.92708 A67 1.92549 0.00004 0.00008 0.00042 0.00050 1.92600 A68 1.93269 -0.00002 -0.00005 -0.00023 -0.00028 1.93241 A69 1.93287 -0.00001 0.00012 -0.00017 -0.00005 1.93282 A70 1.90373 -0.00004 0.00004 -0.00030 -0.00026 1.90346 A71 2.19865 0.00008 0.00101 -0.00064 0.00034 2.19899 A72 1.92066 0.00010 -0.00138 0.00150 0.00009 1.92075 A73 2.16371 -0.00017 0.00052 -0.00089 -0.00040 2.16331 A74 2.00560 0.00007 0.00011 -0.00018 -0.00007 2.00553 A75 1.84245 0.00004 0.00008 0.00005 0.00013 1.84259 A76 1.93035 0.00003 -0.00048 0.00059 0.00011 1.93046 A77 1.91500 -0.00004 -0.00007 0.00019 0.00012 1.91512 A78 1.93332 -0.00003 -0.00013 -0.00023 -0.00036 1.93296 A79 1.93172 0.00000 0.00013 -0.00007 0.00006 1.93178 A80 1.91026 -0.00001 0.00045 -0.00050 -0.00005 1.91021 D1 -0.83395 -0.00011 0.00599 -0.00028 0.00566 -0.82829 D2 -3.04865 -0.00000 0.00559 -0.00078 0.00479 -3.04387 D3 1.22346 -0.00004 0.00577 0.00050 0.00625 1.22971 D4 1.32061 -0.00005 0.00721 -0.00146 0.00571 1.32631 D5 -0.89410 0.00006 0.00681 -0.00195 0.00484 -0.88926 D6 -2.90517 0.00002 0.00699 -0.00068 0.00631 -2.89887 D7 -2.92659 -0.00009 0.00415 -0.00019 0.00388 -2.92271 D8 1.14189 0.00002 0.00374 -0.00068 0.00301 1.14490 D9 -0.86919 -0.00001 0.00393 0.00059 0.00448 -0.86471 D10 0.60577 0.00006 -0.00271 -0.00013 -0.00289 0.60288 D11 -2.60356 0.00001 -0.00638 0.00041 -0.00602 -2.60958 D12 -1.56666 -0.00008 -0.00279 -0.00046 -0.00328 -1.56994 D13 1.50719 -0.00013 -0.00646 0.00008 -0.00641 1.50078 D14 2.65894 -0.00006 -0.00244 -0.00041 -0.00290 2.65605 D15 -0.55039 -0.00011 -0.00611 0.00013 -0.00603 -0.55642 D16 -1.39199 -0.00009 -0.00910 0.00002 -0.00909 -1.40108 D17 1.76855 -0.00008 -0.01263 0.00190 -0.01074 1.75780 D18 0.77013 0.00001 -0.00679 -0.00081 -0.00758 0.76256 D19 -2.35252 0.00002 -0.01032 0.00107 -0.00923 -2.36175 D20 2.86143 0.00002 -0.00567 -0.00096 -0.00664 2.85478 D21 -0.26123 0.00003 -0.00920 0.00092 -0.00830 -0.26952 D22 0.56900 -0.00003 -0.00460 -0.00008 -0.00471 0.56429 D23 -2.68341 -0.00004 -0.01105 0.00043 -0.01065 -2.69406 D24 2.73917 0.00013 -0.00444 0.00006 -0.00442 2.73475 D25 -0.51324 0.00012 -0.01089 0.00057 -0.01036 -0.52360 D26 -1.46475 -0.00003 -0.00504 0.00011 -0.00497 -1.46972 D27 1.56602 -0.00003 -0.01149 0.00062 -0.01091 1.55512 D28 1.23140 -0.00001 0.01775 0.00042 0.01816 1.24957 D29 -1.88091 -0.00001 0.01791 0.00185 0.01974 -1.86117 D30 -0.96986 -0.00008 0.01664 0.00004 0.01670 -0.95316 D31 2.20101 -0.00007 0.01679 0.00147 0.01828 2.21929 D32 -3.05721 0.00001 0.01770 -0.00090 0.01679 -3.04043 D33 0.11366 0.00002 0.01786 0.00052 0.01837 0.13202 D34 3.03192 0.00002 -0.00277 0.00004 -0.00273 3.02919 D35 -0.03741 0.00004 -0.00109 0.00101 -0.00009 -0.03750 D36 0.00145 0.00010 0.00389 -0.00053 0.00339 0.00483 D37 -3.06788 0.00011 0.00556 0.00044 0.00602 -3.06186 D38 -0.64517 0.00024 0.01300 0.00298 0.01592 -0.62926 D39 2.53049 0.00018 0.01276 0.00304 0.01574 2.54623 D40 2.38025 0.00020 0.00613 0.00348 0.00967 2.38991 D41 -0.72727 0.00014 0.00589 0.00353 0.00948 -0.71779 D42 -0.23638 0.00002 0.00501 -0.00148 0.00358 -0.23280 D43 2.92303 0.00007 0.00556 -0.00291 0.00267 2.92570 D44 2.97631 0.00003 0.00667 -0.00056 0.00615 2.98245 D45 -0.14747 0.00008 0.00723 -0.00198 0.00524 -0.14223 D46 -0.08509 -0.00011 -0.00257 0.00075 -0.00183 -0.08692 D47 3.12757 -0.00005 0.00133 0.00012 0.00139 3.12896 D48 3.03822 -0.00017 -0.00316 0.00222 -0.00091 3.03731 D49 -0.03231 -0.00012 0.00074 0.00159 0.00231 -0.03000 D50 2.80793 -0.00039 0.00814 -0.00098 0.00711 2.81504 D51 -0.33117 -0.00034 0.00817 -0.00026 0.00789 -0.32328 D52 -0.40593 -0.00047 0.00411 -0.00036 0.00378 -0.40214 D53 2.73816 -0.00042 0.00415 0.00037 0.00456 2.74272 D54 3.12710 0.00000 0.00069 0.00002 0.00070 3.12780 D55 -0.04011 -0.00011 0.00056 0.00069 0.00121 -0.03890 D56 -0.01690 -0.00005 0.00063 -0.00069 -0.00004 -0.01694 D57 3.09908 -0.00016 0.00049 -0.00001 0.00046 3.09954 D58 -3.12528 0.00001 -0.00029 -0.00057 -0.00088 -3.12616 D59 -0.00356 -0.00009 -0.00098 0.00053 -0.00047 -0.00402 D60 0.01872 0.00005 -0.00024 0.00013 -0.00013 0.01859 D61 3.14044 -0.00005 -0.00093 0.00124 0.00028 3.14073 D62 0.00595 0.00002 -0.00056 0.00069 0.00015 0.00609 D63 3.13586 -0.00002 -0.00045 0.00068 0.00026 3.13613 D64 -3.11010 0.00012 -0.00036 0.00002 -0.00037 -3.11047 D65 0.01982 0.00008 -0.00024 0.00002 -0.00025 0.01957 D66 0.00375 0.00001 0.00003 -0.00012 -0.00008 0.00367 D67 3.13707 -0.00001 0.00025 -0.00030 -0.00005 3.13702 D68 -3.12610 0.00005 -0.00009 -0.00011 -0.00020 -3.12630 D69 0.00722 0.00003 0.00013 -0.00029 -0.00017 0.00705 D70 -0.00192 -0.00001 0.00035 -0.00043 -0.00008 -0.00200 D71 3.14022 -0.00000 0.00069 -0.00069 -0.00002 3.14020 D72 -3.13524 0.00002 0.00014 -0.00025 -0.00011 -3.13535 D73 0.00690 0.00002 0.00047 -0.00051 -0.00005 0.00686 D74 -0.00964 -0.00003 -0.00022 0.00042 0.00018 -0.00946 D75 -3.13163 0.00007 0.00045 -0.00067 -0.00024 -3.13187 D76 3.13141 -0.00003 -0.00056 0.00068 0.00012 3.13153 D77 0.00942 0.00006 0.00012 -0.00040 -0.00030 0.00912 D78 -3.09514 -0.00003 0.00088 -0.00044 0.00044 -3.09471 D79 0.02441 0.00001 0.00178 -0.00090 0.00088 0.02529 D80 0.01311 0.00003 0.00113 -0.00049 0.00064 0.01375 D81 3.13266 0.00007 0.00203 -0.00094 0.00109 3.13374 D82 3.09694 0.00001 -0.00084 0.00048 -0.00036 3.09658 D83 -0.07687 0.00001 -0.00044 0.00001 -0.00043 -0.07730 D84 -0.01176 -0.00004 -0.00105 0.00052 -0.00052 -0.01228 D85 3.09761 -0.00003 -0.00065 0.00006 -0.00059 3.09702 D86 -0.00643 -0.00001 -0.00040 0.00010 -0.00030 -0.00672 D87 3.12911 0.00000 0.00023 -0.00009 0.00013 3.12924 D88 -3.12614 -0.00004 -0.00131 0.00056 -0.00075 -3.12689 D89 0.00940 -0.00003 -0.00068 0.00036 -0.00032 0.00908 D90 -0.00196 -0.00001 -0.00044 0.00026 -0.00018 -0.00214 D91 -3.13597 0.00001 -0.00013 0.00024 0.00012 -3.13585 D92 -3.13746 -0.00003 -0.00107 0.00046 -0.00061 -3.13807 D93 0.01171 -0.00001 -0.00075 0.00044 -0.00031 0.01140 D94 0.00330 0.00001 0.00053 -0.00023 0.00030 0.00360 D95 -3.12468 0.00002 0.00050 0.00008 0.00058 -3.12410 D96 3.13731 -0.00001 0.00021 -0.00021 -0.00000 3.13731 D97 0.00933 0.00000 0.00018 0.00009 0.00028 0.00961 D98 0.00371 0.00001 0.00023 -0.00017 0.00006 0.00377 D99 -3.10537 0.00001 -0.00018 0.00029 0.00012 -3.10525 D100 3.13176 0.00000 0.00025 -0.00047 -0.00022 3.13155 D101 0.02268 -0.00000 -0.00015 -0.00001 -0.00016 0.02252 D102 3.11479 -0.00006 -0.00451 -0.00000 -0.00452 3.11027 D103 0.00182 -0.00005 -0.00438 0.00138 -0.00298 -0.00116 D104 -3.12645 -0.00002 -0.00415 -0.00054 -0.00469 -3.13114 D105 -1.03735 -0.00003 -0.00430 -0.00067 -0.00497 -1.04232 D106 1.06821 -0.00003 -0.00452 -0.00038 -0.00490 1.06331 D107 -3.04182 -0.00002 0.00336 -0.00158 0.00178 -3.04004 D108 0.11826 -0.00001 -0.00010 0.00025 0.00016 0.11842 D109 -3.09759 -0.00003 -0.00634 -0.00000 -0.00634 -3.10393 D110 -1.00551 -0.00002 -0.00670 0.00007 -0.00663 -1.01214 D111 1.10355 -0.00004 -0.00650 -0.00005 -0.00655 1.09700 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.064994 0.001800 NO RMS Displacement 0.016347 0.001200 NO Predicted change in Energy=-1.217191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080858 -0.256212 -0.168196 2 6 0 0.011393 0.087183 1.355833 3 6 0 1.346825 -0.135102 2.064470 4 6 0 2.466556 0.082010 1.337187 5 1 0 3.436805 0.039964 1.824088 6 6 0 2.429801 0.461437 -0.061621 7 6 0 1.308026 0.374264 -0.814875 8 6 0 1.247349 0.770031 -2.235336 9 6 0 2.172077 1.687549 -2.774617 10 6 0 2.129231 2.051464 -4.116632 11 6 0 1.155353 1.515539 -4.963419 12 6 0 0.224238 0.615070 -4.446453 13 6 0 0.264681 0.250863 -3.101073 14 1 0 -0.468117 -0.459204 -2.730822 15 1 0 -0.540256 0.190439 -5.091850 16 1 0 1.119544 1.803231 -6.010554 17 1 0 2.852916 2.765317 -4.501511 18 1 0 2.918484 2.137724 -2.127297 19 1 0 3.356979 0.812679 -0.505484 20 6 0 1.407290 -0.423596 3.512419 21 6 0 0.513450 0.173987 4.420424 22 6 0 0.618115 -0.064882 5.789823 23 6 0 1.611658 -0.911546 6.284136 24 6 0 2.499350 -1.520052 5.394253 25 6 0 2.397303 -1.281103 4.025706 26 1 0 3.069046 -1.783703 3.336186 27 1 0 3.266881 -2.194068 5.765669 28 1 0 1.688968 -1.101222 7.351281 29 1 0 -0.076666 0.417126 6.472873 30 1 0 -0.258466 0.847239 4.057932 31 6 0 -1.150331 -0.677348 1.983339 32 8 0 -1.178596 -1.871164 2.182414 33 8 0 -2.182471 0.150947 2.262124 34 6 0 -3.344093 -0.487765 2.821454 35 1 0 -4.071517 0.310152 2.972525 36 1 0 -3.733970 -1.241003 2.132201 37 1 0 -3.093685 -0.968147 3.770760 38 1 0 -0.232777 1.157523 1.412037 39 6 0 0.074371 -1.776695 -0.416047 40 8 0 1.024696 -2.515031 -0.321098 41 8 0 -1.164736 -2.181984 -0.784357 42 6 0 -1.322378 -3.605558 -0.915619 43 1 0 -2.349175 -3.756765 -1.250589 44 1 0 -0.614164 -4.005263 -1.645569 45 1 0 -1.157412 -4.085714 0.051988 46 1 0 -0.831545 0.144617 -0.616028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563781 0.000000 3 C 2.569462 1.528056 0.000000 4 C 2.841149 2.455240 1.352729 0.000000 5 H 3.913987 3.457592 2.111030 1.086381 0.000000 6 C 2.458437 2.828063 2.459463 1.449821 2.178898 7 C 1.523692 2.544730 2.924309 2.461499 3.406990 8 C 2.585913 3.858804 4.395167 3.837025 4.669651 9 C 3.865855 4.928524 5.236397 4.423958 5.046004 10 C 5.011123 6.188014 6.602973 5.808329 6.406874 11 C 5.223773 6.578890 7.221668 6.593322 7.311128 12 C 4.368429 5.830136 6.649441 6.225964 7.069017 13 C 2.982060 4.467097 5.291770 4.957309 5.862086 14 H 2.628618 4.150810 5.137498 5.045188 6.020365 15 H 4.982735 6.472063 7.408101 7.098253 7.979339 16 H 6.281188 7.644375 8.307514 7.665920 8.358254 17 H 5.965866 7.039541 7.334360 6.437375 6.912428 18 H 4.197753 4.978764 5.020633 4.053745 4.503631 19 H 3.462551 3.896639 3.397597 2.173054 2.455680 20 C 3.915912 2.619215 1.477648 2.471703 2.680351 21 C 4.629000 3.106656 2.518049 3.650950 3.912152 22 C 5.985252 4.477890 3.796604 4.823305 4.866525 23 C 6.663737 5.276976 4.298672 5.117647 4.912084 24 C 6.195743 5.008191 3.786009 4.362048 4.007313 25 C 4.899503 3.833144 2.502653 3.015130 2.770001 26 H 4.852133 4.095273 2.702072 2.799978 2.397384 27 H 7.008337 5.937084 4.650251 5.043065 4.533855 28 H 7.735799 6.338135 5.385241 6.178512 5.908224 29 H 6.676975 5.128422 4.665330 5.740693 5.839344 30 H 4.380971 2.819902 2.741505 3.926038 4.392811 31 C 2.514416 1.525737 2.556639 3.751801 4.645613 32 O 3.117638 2.436070 3.066851 4.220952 5.008267 33 O 3.345877 2.374545 3.546381 4.740644 5.637416 34 C 4.552133 3.706467 4.764673 6.024229 6.874141 35 H 5.237090 4.396994 5.511919 6.743351 7.600448 36 H 4.562297 4.049020 5.200200 6.389752 7.290804 37 H 5.108811 4.072726 4.829443 6.159658 6.888623 38 H 2.143397 1.099275 2.142823 2.906670 3.858051 39 C 1.540565 2.572463 3.235264 3.500166 4.429946 40 O 2.452850 3.257361 3.385080 3.401984 4.116806 41 O 2.374817 3.333589 4.314334 4.776285 5.737178 42 C 3.707537 4.535943 5.296191 5.747113 6.591331 43 H 4.396647 5.209766 6.145444 6.680123 7.572738 44 H 4.089140 5.113497 5.708591 5.923974 6.694231 45 H 4.030742 4.525394 5.092016 5.670521 6.424048 46 H 1.092564 2.145245 3.465343 3.833593 4.917716 6 7 8 9 10 6 C 0.000000 7 C 1.354020 0.000000 8 C 2.493684 1.475813 0.000000 9 C 2.988330 2.512347 1.409888 0.000000 10 C 4.365964 3.793281 2.441119 1.391142 0.000000 11 C 5.173294 4.305373 2.829608 2.419539 1.397391 12 C 4.910688 3.797491 2.441271 2.781964 2.408528 13 C 3.737693 2.516048 1.408784 2.410145 2.783895 14 H 4.046004 2.742300 2.167799 3.403101 3.869127 15 H 5.847896 4.662880 3.419230 3.868806 3.397150 16 H 6.237546 5.391896 3.916134 3.404775 2.160561 17 H 5.019911 4.657800 3.419731 2.146459 1.086939 18 H 2.704767 2.725035 2.162163 1.085728 2.141919 19 H 1.086298 2.118050 2.728506 2.705246 4.010280 20 C 3.821332 4.401353 5.872565 6.675976 8.052922 21 C 4.883007 5.299040 6.722576 7.537276 8.889151 22 C 6.148058 6.655138 8.092972 8.878932 10.242082 23 C 6.543934 7.220904 8.691480 9.440888 10.826970 24 C 5.804972 6.600073 8.063661 8.782155 10.166103 25 C 4.443394 5.230487 6.688064 7.423477 8.802019 26 H 4.122424 4.998932 6.393903 7.084917 8.434232 27 H 6.458307 7.330553 8.768151 9.444683 10.815668 28 H 7.611955 8.307122 9.777517 10.514012 11.901525 29 H 6.998854 7.418254 8.815355 9.601401 10.939592 30 H 4.934202 5.140220 6.471373 7.300506 8.600858 31 C 4.277387 3.870325 5.063694 6.266520 7.443896 32 O 4.847396 4.495440 5.690136 6.961581 8.124452 33 O 5.173900 4.658473 5.689823 6.833154 7.930402 34 C 6.523110 5.967261 6.945108 8.153290 9.194672 35 H 7.176076 6.579362 7.458126 8.597053 9.577974 36 H 6.760416 6.059379 6.923379 8.217948 9.179618 37 H 6.873118 6.496551 7.611769 8.810387 9.930149 38 H 3.121783 2.818991 3.955282 4.857193 6.078190 39 C 3.268471 2.511492 3.342380 4.686599 5.707152 40 O 3.301668 2.944846 3.808610 4.999792 6.039781 41 O 4.520035 3.556668 4.078957 5.483497 6.314773 42 C 5.598982 4.771599 5.243179 6.609392 7.359483 43 H 6.484249 5.534471 5.864861 7.239125 7.874380 44 H 5.632585 4.854392 5.159116 6.437856 7.093399 45 H 5.792891 5.169259 5.881580 7.239182 8.114455 46 H 3.323269 2.161028 2.708340 4.007729 4.965531 11 12 13 14 15 11 C 0.000000 12 C 1.394659 0.000000 13 C 2.420958 1.394392 0.000000 14 H 3.394077 2.139348 1.085483 0.000000 15 H 2.155801 1.086877 2.148202 2.449835 0.000000 16 H 1.086527 2.158637 3.406717 4.289046 2.489990 17 H 2.158014 3.396549 3.870745 4.956020 4.300246 18 H 3.396959 3.867289 3.398699 4.310145 4.954128 19 H 5.021390 5.038288 4.076153 4.604474 6.050651 20 C 8.698480 8.113081 6.745274 6.518933 8.843270 21 C 9.500964 8.882550 7.526002 7.246015 9.570472 22 C 10.882029 10.266392 8.903518 8.598650 10.946132 23 C 11.515487 10.927077 9.552365 9.262805 11.630054 24 C 10.876696 10.323486 8.961052 8.714822 11.050943 25 C 9.495684 8.949590 7.595128 7.384906 9.691467 26 H 9.134039 8.626500 7.310419 7.146637 9.378491 27 H 11.546994 11.019817 9.675226 9.441945 11.750145 28 H 12.600953 12.011561 10.635244 10.330247 12.707059 29 H 11.554790 10.925265 9.581472 9.253605 11.576231 30 H 9.155888 8.521236 7.202826 6.916498 9.177653 31 C 7.640837 6.700896 5.358645 4.768262 7.154268 32 O 8.244999 7.217422 5.873779 5.161231 7.587662 33 O 8.075374 7.142315 5.895966 5.314208 7.535209 34 C 9.212084 8.171395 6.974607 6.252985 8.422698 35 H 9.578744 8.578328 7.462889 6.790035 8.804446 36 H 9.047200 7.898804 6.752927 5.909822 8.027188 37 H 10.025413 9.002098 7.745107 7.030164 9.295600 38 H 6.534640 5.901273 4.630082 4.453367 6.582579 39 C 5.717160 4.689048 3.369951 2.718136 5.109845 40 O 6.149285 5.239925 3.994503 3.501669 5.703395 41 O 6.043099 4.812869 3.650911 2.691092 4.957103 42 C 6.982082 5.715987 4.708178 3.731523 5.697562 43 H 7.339211 5.995743 5.130070 4.074724 5.797232 44 H 6.679714 5.467663 4.583172 3.711285 5.430123 45 H 7.866208 6.651488 5.547075 4.622849 6.717547 46 H 4.972625 4.001020 2.718170 2.229134 4.485525 16 17 18 19 20 16 H 0.000000 17 H 2.491465 0.000000 18 H 4.292756 2.456637 0.000000 19 H 6.024376 4.476059 2.139696 0.000000 20 C 9.784098 8.745403 6.375772 4.633919 0.000000 21 C 10.574833 9.580658 7.246592 5.723474 1.407313 22 C 11.957849 10.904857 8.533695 6.921154 2.436809 23 C 12.600460 11.462557 9.042015 7.219282 2.821750 24 C 11.959000 10.789603 8.374289 6.401879 2.436414 25 C 10.576970 9.449578 7.058290 5.082970 1.406736 26 H 10.199422 9.064755 6.726805 4.645700 2.154619 27 H 12.620178 11.409726 9.010256 6.955286 3.416107 28 H 13.685712 12.521724 10.091874 8.256756 3.908373 29 H 12.616979 11.598860 9.267918 7.787416 3.416611 30 H 10.207215 9.307190 7.072158 5.822148 2.165029 31 C 8.672250 8.362488 6.432512 5.360062 2.990636 32 O 9.268622 9.078816 7.171531 5.916016 3.248257 33 O 9.059279 8.828183 7.016697 6.227603 3.844440 34 C 10.157612 10.129722 8.402571 7.593684 4.801790 35 H 10.481989 10.480306 8.843547 8.217763 5.554026 36 H 9.956325 10.170732 8.591523 7.839422 5.385695 37 H 11.004814 10.850404 8.976619 7.941578 4.541151 38 H 7.572355 6.861235 4.839228 4.084379 3.098607 39 C 6.723598 6.711274 5.132254 4.181910 4.363530 40 O 7.143269 6.978561 5.338251 4.067824 4.383644 41 O 6.957946 7.377977 6.093936 5.430624 5.307497 42 C 7.821530 8.419011 7.241433 6.448674 6.097826 43 H 8.099557 8.953647 7.953732 7.348142 6.921510 44 H 7.469768 8.125134 7.102672 6.346836 6.596927 45 H 8.753206 9.151705 7.751993 6.684666 5.653617 46 H 5.971487 5.961569 4.507674 4.242907 4.730679 21 22 23 24 25 21 C 0.000000 22 C 1.394010 0.000000 23 C 2.420302 1.395820 0.000000 24 C 2.786021 2.411026 1.396485 0.000000 25 C 2.412881 2.785105 2.419569 1.392994 0.000000 26 H 3.396939 3.870626 3.402212 2.151675 1.085948 27 H 3.872822 3.398526 2.157182 1.086899 2.148754 28 H 3.405572 2.158444 1.086624 2.159189 3.404929 29 H 2.149396 1.087019 2.156717 3.398815 3.872097 30 H 1.086519 2.144715 3.398040 3.872387 3.403526 31 C 3.071209 4.241678 5.116667 5.066030 4.137813 32 O 3.471938 4.416358 5.052772 4.895557 4.066073 33 O 3.453516 4.509381 5.630353 5.875536 5.112271 34 C 4.227914 4.968816 6.060464 6.467669 5.919733 35 H 4.810081 5.483655 6.690126 7.238143 6.744399 36 H 5.027796 5.805351 6.776639 7.040819 6.417124 37 H 3.839004 4.320875 5.334839 5.849989 5.505805 38 H 3.251860 4.624208 5.605384 5.521954 4.437960 39 C 5.233489 6.460556 6.928505 6.301268 5.036943 40 O 5.474872 6.596354 6.822375 5.985802 4.722429 41 O 5.954549 7.133058 7.699738 7.213799 6.052802 42 C 6.791802 7.827186 8.228167 7.666122 6.607254 43 H 7.470330 8.485412 8.975274 8.524378 7.516465 44 H 7.452108 8.504714 8.798044 8.088840 6.975194 45 H 6.326142 7.227886 7.522151 6.963787 6.024307 46 H 5.213034 6.571173 7.395740 7.070323 5.831280 26 27 28 29 30 26 H 0.000000 27 H 2.471826 0.000000 28 H 4.300161 2.489636 0.000000 29 H 4.957617 4.300905 2.488864 0.000000 30 H 4.302919 4.959233 4.293617 2.459673 0.000000 31 C 4.566986 6.009844 6.087371 4.744107 2.724651 32 O 4.402420 5.718938 5.960949 4.985836 3.428400 33 O 5.698676 6.889801 6.515787 4.715471 2.722414 34 C 6.562984 7.435378 6.799071 4.982747 3.582207 35 H 7.450109 8.241654 7.372155 5.312506 4.000741 36 H 6.930017 7.944957 7.527721 5.913265 4.488688 37 H 6.231632 6.777857 5.975919 4.280514 3.378840 38 H 4.822365 6.514207 6.638498 5.117091 2.664150 39 C 4.800769 6.969931 7.962071 7.231382 5.197336 40 O 4.253227 6.494547 7.829784 7.481216 5.668093 41 O 5.921352 7.908363 8.689089 7.785028 5.783190 42 C 6.378213 8.227588 9.147761 8.504329 6.759846 43 H 7.368080 9.121951 9.866645 9.068492 7.331325 44 H 6.581736 8.559753 9.730425 9.260428 7.496881 45 H 5.826505 7.469862 8.383838 7.916524 6.417922 46 H 5.878182 7.936788 8.448852 7.134187 4.761092 31 32 33 34 35 31 C 0.000000 32 O 1.210631 0.000000 33 O 1.352444 2.258994 0.000000 34 C 2.356049 2.647932 1.438808 0.000000 35 H 3.238359 3.708289 2.024478 1.090247 0.000000 36 H 2.648595 2.632406 2.088434 1.092905 1.796152 37 H 2.656325 2.646856 2.087741 1.093002 1.796492 38 H 2.129564 3.265119 2.353115 3.791268 4.229549 39 C 2.909556 2.886322 3.997717 4.881460 5.746802 40 O 3.663093 3.396562 4.905751 5.750805 6.693355 41 O 3.150283 2.983041 3.969812 4.541129 5.364167 42 C 4.124072 3.553394 4.994912 5.270074 6.165080 43 H 4.623671 4.087941 5.257106 5.315803 6.110726 44 H 4.952925 4.418870 5.916395 6.307107 7.204366 45 H 3.917541 3.073011 4.887202 5.039519 6.028696 46 H 2.744806 3.466280 3.179434 4.304542 4.837616 36 37 38 39 40 36 H 0.000000 37 H 1.780250 0.000000 38 H 4.304639 4.273972 0.000000 39 C 4.613458 5.312220 3.470716 0.000000 40 O 5.503337 6.008095 4.251194 1.207175 0.000000 41 O 3.999090 5.093460 4.104267 1.354731 2.262551 42 C 4.549297 5.661768 5.412223 2.354829 2.655458 43 H 4.437340 5.791773 5.976533 3.238937 3.713336 44 H 5.625466 6.686458 6.012385 2.636725 2.580867 45 H 4.365583 5.224714 5.495109 2.658555 2.714375 46 H 4.230458 5.059587 2.344685 2.133569 3.256738 41 42 43 44 45 41 O 0.000000 42 C 1.438278 0.000000 43 H 2.024896 1.090588 0.000000 44 H 2.090253 1.092775 1.796671 0.000000 45 H 2.079354 1.092716 1.795888 1.784178 0.000000 46 H 2.356358 3.794006 4.233988 4.281204 4.295129 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878379 0.370898 -0.207297 2 6 0 0.561880 0.088750 -0.747166 3 6 0 1.233319 -1.082315 -0.031114 4 6 0 0.425739 -2.080335 0.395085 5 1 0 0.864858 -2.981184 0.814453 6 6 0 -1.014799 -2.043486 0.235482 7 6 0 -1.685414 -0.917426 -0.104567 8 6 0 -3.148982 -0.864019 -0.286610 9 6 0 -3.886856 -2.026513 -0.589815 10 6 0 -5.268521 -1.984398 -0.746352 11 6 0 -5.958447 -0.776639 -0.612109 12 6 0 -5.245226 0.386654 -0.323768 13 6 0 -3.860086 0.346379 -0.168545 14 1 0 -3.334508 1.267085 0.064568 15 1 0 -5.767120 1.334098 -0.217569 16 1 0 -7.037069 -0.743348 -0.738627 17 1 0 -5.808709 -2.896910 -0.985009 18 1 0 -3.366739 -2.969623 -0.727022 19 1 0 -1.558342 -2.966406 0.416653 20 6 0 2.704846 -1.187005 0.053104 21 6 0 3.534305 -0.776388 -1.007047 22 6 0 4.917665 -0.932653 -0.935214 23 6 0 5.505979 -1.494668 0.198955 24 6 0 4.696570 -1.897208 1.263375 25 6 0 3.313906 -1.743403 1.192567 26 1 0 2.693048 -2.027141 2.037144 27 1 0 5.144329 -2.321138 2.158443 28 1 0 6.584837 -1.611096 0.256059 29 1 0 5.536940 -0.618489 -1.771522 30 1 0 3.095666 -0.349345 -1.904685 31 6 0 1.370735 1.381561 -0.699570 32 8 0 1.779991 1.916485 0.306409 33 8 0 1.547420 1.889672 -1.940421 34 6 0 2.266894 3.134533 -1.993770 35 1 0 2.308714 3.402375 -3.049778 36 1 0 1.742194 3.902945 -1.420469 37 1 0 3.273238 3.009734 -1.585909 38 1 0 0.438658 -0.181465 -1.805564 39 6 0 -0.851382 1.088524 1.155650 40 8 0 -0.672765 0.566002 2.229121 41 8 0 -1.081417 2.412995 0.987848 42 6 0 -0.949744 3.206521 2.180165 43 1 0 -1.202445 4.225067 1.883366 44 1 0 -1.630395 2.849444 2.956933 45 1 0 0.078680 3.154989 2.545839 46 1 0 -1.345675 1.054969 -0.919600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3536210 0.1306442 0.1137016 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.6155240455 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.41D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001317 -0.000160 -0.000484 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27289799 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177332 -0.000134039 -0.000023129 2 6 0.000113201 0.000147831 0.000149054 3 6 -0.000171032 0.000015967 0.000173285 4 6 0.000008799 0.000065431 -0.000230842 5 1 0.000022463 -0.000029583 -0.000020121 6 6 0.000053076 -0.000201257 0.000237152 7 6 -0.000172370 0.000230902 -0.000171534 8 6 0.000102409 -0.000116036 0.000180300 9 6 -0.000007204 0.000156231 -0.000306492 10 6 0.000156754 -0.000031845 0.000250928 11 6 -0.000160370 -0.000109661 -0.000112605 12 6 0.000104491 0.000069081 -0.000086215 13 6 -0.000106551 0.000010190 0.000066574 14 1 0.000098272 -0.000097125 -0.000092129 15 1 -0.000013604 -0.000007555 0.000006660 16 1 -0.000007879 0.000015776 0.000006509 17 1 -0.000001020 0.000013374 0.000007164 18 1 -0.000176936 0.000285932 -0.000148167 19 1 0.000037996 -0.000320858 0.000157853 20 6 0.000083898 -0.000028438 -0.000248083 21 6 -0.000153118 -0.000032615 0.000132129 22 6 -0.000051485 0.000059300 -0.000087152 23 6 0.000056998 -0.000038989 0.000043601 24 6 0.000001110 0.000010193 0.000009346 25 6 0.000057293 0.000031797 0.000036238 26 1 -0.000012675 -0.000015412 -0.000000475 27 1 0.000004588 -0.000009830 -0.000004219 28 1 -0.000007492 -0.000001232 0.000000993 29 1 -0.000000092 -0.000002054 0.000009277 30 1 -0.000043801 0.000001210 -0.000030215 31 6 0.000077926 -0.000097585 0.000074133 32 8 0.000012521 0.000007399 -0.000019695 33 8 -0.000054676 0.000097846 0.000036354 34 6 0.000008067 0.000015958 0.000001573 35 1 -0.000000953 0.000011320 0.000004010 36 1 0.000008010 -0.000003256 -0.000016195 37 1 0.000008724 -0.000022483 -0.000000453 38 1 0.000015357 -0.000016759 -0.000029391 39 6 0.000005811 0.000062919 0.000089640 40 8 -0.000011901 -0.000016412 -0.000042052 41 8 -0.000011619 -0.000033294 -0.000018120 42 6 -0.000041139 -0.000041212 -0.000011477 43 1 -0.000001382 0.000003279 0.000002645 44 1 0.000004088 0.000007580 -0.000008421 45 1 0.000009407 0.000012094 -0.000001130 46 1 -0.000021292 0.000075919 0.000032896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320858 RMS 0.000096680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000577265 RMS 0.000108847 Search for a local minimum. Step number 20 out of a maximum of 249 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 15 16 17 18 19 20 DE= -1.13D-06 DEPred=-1.22D-06 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.0091D+00 1.9999D-01 Trust test= 9.28D-01 RLast= 6.67D-02 DXMaxT set to 6.00D-01 ITU= 1 1 1 0 -1 1 -1 1 1 1 1 1 1 0 0 1 0 1 1 0 Eigenvalues --- 0.00126 0.00407 0.00617 0.00669 0.01125 Eigenvalues --- 0.01318 0.01527 0.01604 0.01798 0.01885 Eigenvalues --- 0.02129 0.02195 0.02498 0.02617 0.02670 Eigenvalues --- 0.02698 0.02722 0.02742 0.02761 0.02777 Eigenvalues --- 0.02789 0.02806 0.02826 0.02831 0.02867 Eigenvalues --- 0.02870 0.02875 0.02878 0.02889 0.02890 Eigenvalues --- 0.02901 0.02907 0.02923 0.03663 0.04358 Eigenvalues --- 0.04696 0.04923 0.05454 0.05838 0.06285 Eigenvalues --- 0.06716 0.10299 0.10348 0.10754 0.10780 Eigenvalues --- 0.12677 0.15528 0.15668 0.15837 0.15917 Eigenvalues --- 0.15972 0.15989 0.15991 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16021 Eigenvalues --- 0.16054 0.16100 0.16132 0.16213 0.17327 Eigenvalues --- 0.20437 0.20566 0.21936 0.21994 0.22006 Eigenvalues --- 0.22021 0.22666 0.23013 0.23745 0.24584 Eigenvalues --- 0.24742 0.24919 0.24923 0.25003 0.25023 Eigenvalues --- 0.25339 0.26303 0.27135 0.27808 0.28761 Eigenvalues --- 0.29196 0.29915 0.31414 0.31765 0.31922 Eigenvalues --- 0.31945 0.32016 0.32035 0.32072 0.32186 Eigenvalues --- 0.32924 0.33120 0.33130 0.33165 0.33190 Eigenvalues --- 0.33228 0.33521 0.33600 0.33665 0.33676 Eigenvalues --- 0.33743 0.34175 0.37599 0.39297 0.43637 Eigenvalues --- 0.44777 0.47531 0.49098 0.49996 0.50185 Eigenvalues --- 0.50915 0.51809 0.52171 0.52442 0.52615 Eigenvalues --- 0.54228 0.54879 0.55606 0.55972 0.56337 Eigenvalues --- 0.56529 0.56654 0.57338 0.57479 0.60104 Eigenvalues --- 0.99044 0.99242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.17005396D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.50915 0.78768 -1.32240 0.04981 0.15337 RFO-DIIS coefs: 0.00004 0.06690 0.88072 -0.87237 -0.25290 Iteration 1 RMS(Cart)= 0.08585273 RMS(Int)= 0.00307530 Iteration 2 RMS(Cart)= 0.00559927 RMS(Int)= 0.00005115 Iteration 3 RMS(Cart)= 0.00002183 RMS(Int)= 0.00005004 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95512 0.00014 -0.00107 0.00039 -0.00069 2.95443 R2 2.87936 0.00004 -0.00096 0.00072 -0.00032 2.87904 R3 2.91125 0.00000 0.00149 -0.00016 0.00132 2.91257 R4 2.06465 0.00003 0.00107 -0.00025 0.00083 2.06547 R5 2.88761 -0.00029 0.00109 0.00062 0.00171 2.88932 R6 2.88323 -0.00002 -0.00067 0.00054 -0.00013 2.88309 R7 2.07733 -0.00002 0.00050 -0.00045 0.00005 2.07738 R8 2.55629 0.00001 0.00048 -0.00013 0.00042 2.55670 R9 2.79235 -0.00013 -0.00083 0.00048 -0.00034 2.79201 R10 2.05296 0.00001 -0.00008 0.00003 -0.00004 2.05292 R11 2.73976 -0.00014 0.00017 0.00006 0.00028 2.74005 R12 2.55873 0.00027 -0.00019 0.00003 -0.00018 2.55855 R13 2.05281 -0.00014 0.00053 -0.00009 0.00044 2.05325 R14 2.78888 0.00027 -0.00334 0.00070 -0.00264 2.78624 R15 2.66430 0.00034 -0.00129 0.00025 -0.00103 2.66327 R16 2.66222 0.00013 -0.00016 0.00008 -0.00009 2.66212 R17 2.62888 -0.00015 0.00099 -0.00014 0.00086 2.62973 R18 2.05173 -0.00009 0.00070 -0.00002 0.00068 2.05241 R19 2.64069 0.00011 -0.00058 0.00035 -0.00021 2.64047 R20 2.05402 0.00001 0.00009 -0.00008 0.00001 2.05403 R21 2.63552 -0.00013 0.00114 -0.00006 0.00108 2.63660 R22 2.05324 -0.00000 0.00016 -0.00015 0.00002 2.05325 R23 2.63502 0.00007 -0.00059 0.00021 -0.00039 2.63463 R24 2.05390 0.00001 0.00007 -0.00006 0.00001 2.05391 R25 2.05127 -0.00003 0.00080 -0.00007 0.00073 2.05200 R26 2.65944 0.00015 0.00003 0.00051 0.00054 2.65998 R27 2.65835 0.00003 0.00005 0.00019 0.00024 2.65858 R28 2.63430 -0.00005 0.00019 -0.00013 0.00005 2.63435 R29 2.05322 0.00004 0.00009 -0.00020 -0.00011 2.05311 R30 2.63772 0.00008 -0.00010 0.00021 0.00011 2.63783 R31 2.05417 0.00001 0.00005 -0.00006 -0.00001 2.05416 R32 2.63897 0.00002 -0.00004 0.00009 0.00005 2.63902 R33 2.05342 0.00000 0.00011 -0.00012 -0.00001 2.05341 R34 2.63238 0.00002 0.00006 -0.00005 0.00001 2.63239 R35 2.05394 0.00001 0.00010 -0.00011 -0.00001 2.05393 R36 2.05214 -0.00000 -0.00008 0.00005 -0.00003 2.05211 R37 2.28776 -0.00001 0.00027 -0.00010 0.00018 2.28794 R38 2.55575 0.00009 -0.00028 0.00031 0.00003 2.55578 R39 2.71895 -0.00002 -0.00022 0.00022 0.00000 2.71896 R40 2.06027 0.00001 0.00005 -0.00008 -0.00002 2.06025 R41 2.06529 0.00001 0.00007 -0.00011 -0.00005 2.06525 R42 2.06547 0.00001 0.00022 -0.00017 0.00006 2.06553 R43 2.28123 -0.00000 -0.00030 0.00010 -0.00020 2.28103 R44 2.56007 0.00006 0.00062 0.00014 0.00076 2.56083 R45 2.71795 0.00002 -0.00016 0.00032 0.00016 2.71811 R46 2.06091 -0.00000 0.00001 -0.00004 -0.00003 2.06088 R47 2.06505 0.00001 0.00021 -0.00020 0.00000 2.06505 R48 2.06493 -0.00000 0.00004 -0.00011 -0.00007 2.06487 A1 1.93750 0.00004 -0.00597 -0.00047 -0.00655 1.93095 A2 1.95340 0.00002 -0.00383 0.00149 -0.00226 1.95114 A3 1.85648 -0.00007 0.00795 -0.00108 0.00688 1.86336 A4 1.92143 0.00004 0.00347 -0.00011 0.00325 1.92468 A5 1.92497 -0.00005 -0.00227 0.00028 -0.00182 1.92315 A6 1.86777 0.00002 0.00100 -0.00014 0.00082 1.86859 A7 1.96189 0.00007 -0.00248 -0.00013 -0.00262 1.95926 A8 1.90140 0.00006 0.00139 -0.00044 0.00090 1.90229 A9 1.84783 -0.00003 0.00183 -0.00026 0.00160 1.84944 A10 1.98429 -0.00013 -0.00162 0.00039 -0.00112 1.98317 A11 1.88815 0.00003 0.00040 0.00074 0.00108 1.88922 A12 1.87313 0.00001 0.00088 -0.00035 0.00051 1.87364 A13 2.03838 -0.00005 0.00166 -0.00029 0.00131 2.03969 A14 2.11600 -0.00017 -0.00256 0.00109 -0.00138 2.11462 A15 2.12269 0.00022 0.00108 -0.00058 0.00058 2.12326 A16 2.08529 -0.00000 -0.00006 0.00022 0.00020 2.08549 A17 2.14093 0.00005 -0.00158 0.00036 -0.00128 2.13965 A18 2.05464 -0.00005 0.00145 -0.00060 0.00091 2.05555 A19 2.14229 0.00012 -0.00197 -0.00021 -0.00235 2.13994 A20 2.04565 -0.00026 0.00447 -0.00032 0.00424 2.04989 A21 2.09512 0.00014 -0.00252 0.00052 -0.00190 2.09322 A22 2.04629 -0.00027 0.00006 -0.00000 -0.00029 2.04600 A23 2.07870 -0.00022 0.00117 0.00092 0.00225 2.08095 A24 2.15585 0.00049 -0.00113 -0.00088 -0.00186 2.15399 A25 2.11263 0.00058 -0.00178 -0.00073 -0.00251 2.11011 A26 2.11921 -0.00033 -0.00155 0.00086 -0.00069 2.11851 A27 2.05135 -0.00024 0.00335 -0.00013 0.00318 2.05452 A28 2.11651 0.00008 -0.00173 0.00020 -0.00162 2.11489 A29 2.08597 0.00016 -0.00238 -0.00025 -0.00270 2.08327 A30 2.08044 -0.00025 0.00396 0.00004 0.00393 2.08436 A31 2.10101 0.00006 -0.00073 0.00001 -0.00074 2.10026 A32 2.08620 -0.00004 0.00068 -0.00006 0.00059 2.08679 A33 2.09592 -0.00002 0.00003 0.00005 0.00006 2.09598 A34 2.08092 -0.00005 0.00150 -0.00027 0.00122 2.08214 A35 2.10067 0.00002 -0.00048 0.00000 -0.00049 2.10019 A36 2.10156 0.00003 -0.00103 0.00026 -0.00079 2.10077 A37 2.10241 0.00005 -0.00041 0.00034 -0.00009 2.10232 A38 2.09641 -0.00001 -0.00055 0.00013 -0.00041 2.09600 A39 2.08437 -0.00004 0.00096 -0.00047 0.00050 2.08487 A40 2.11402 0.00010 -0.00202 -0.00016 -0.00222 2.11181 A41 2.09711 -0.00000 -0.00166 0.00019 -0.00145 2.09566 A42 2.07189 -0.00010 0.00365 -0.00004 0.00363 2.07552 A43 2.12157 -0.00011 -0.00092 0.00070 -0.00022 2.12135 A44 2.10059 0.00012 0.00096 -0.00044 0.00051 2.10110 A45 2.06055 -0.00001 -0.00000 -0.00027 -0.00027 2.06028 A46 2.10990 -0.00001 0.00006 -0.00007 -0.00001 2.10989 A47 2.09335 -0.00001 0.00034 -0.00024 0.00010 2.09345 A48 2.07974 0.00002 -0.00039 0.00029 -0.00010 2.07965 A49 2.10049 0.00000 -0.00017 0.00031 0.00014 2.10063 A50 2.08668 0.00001 0.00011 -0.00018 -0.00006 2.08662 A51 2.09600 -0.00001 0.00006 -0.00014 -0.00008 2.09592 A52 2.08415 0.00000 0.00016 -0.00028 -0.00012 2.08403 A53 2.09938 -0.00001 0.00009 -0.00000 0.00009 2.09947 A54 2.09962 0.00000 -0.00026 0.00029 0.00003 2.09965 A55 2.09987 0.00001 -0.00001 0.00011 0.00010 2.09997 A56 2.09595 0.00000 -0.00020 0.00019 -0.00001 2.09594 A57 2.08729 -0.00001 0.00020 -0.00030 -0.00009 2.08719 A58 2.11133 -0.00001 -0.00006 0.00020 0.00014 2.11147 A59 2.07805 0.00000 0.00004 -0.00005 -0.00001 2.07804 A60 2.09335 0.00000 0.00004 -0.00019 -0.00015 2.09321 A61 2.18896 -0.00000 -0.00026 -0.00011 -0.00036 2.18860 A62 1.93797 -0.00004 0.00035 0.00026 0.00062 1.93859 A63 2.15582 0.00004 -0.00002 -0.00025 -0.00026 2.15557 A64 2.00910 -0.00005 -0.00004 0.00012 0.00007 2.00917 A65 1.84175 0.00000 -0.00003 0.00007 0.00004 1.84179 A66 1.92708 -0.00003 0.00015 -0.00021 -0.00006 1.92702 A67 1.92600 0.00000 -0.00028 0.00021 -0.00007 1.92593 A68 1.93241 0.00001 0.00035 -0.00018 0.00017 1.93258 A69 1.93282 0.00001 0.00008 -0.00004 0.00004 1.93286 A70 1.90346 -0.00000 -0.00026 0.00014 -0.00012 1.90335 A71 2.19899 0.00003 0.00153 -0.00032 0.00118 2.20016 A72 1.92075 0.00000 -0.00128 0.00121 -0.00011 1.92064 A73 2.16331 -0.00003 -0.00014 -0.00094 -0.00111 2.16220 A74 2.00553 0.00006 0.00006 0.00014 0.00020 2.00573 A75 1.84259 0.00000 -0.00016 0.00024 0.00008 1.84267 A76 1.93046 -0.00001 0.00017 0.00020 0.00036 1.93082 A77 1.91512 -0.00002 -0.00022 -0.00037 -0.00059 1.91453 A78 1.93296 0.00001 0.00015 -0.00004 0.00011 1.93307 A79 1.93178 0.00001 -0.00000 0.00005 0.00005 1.93183 A80 1.91021 0.00001 0.00006 -0.00008 -0.00002 1.91019 D1 -0.82829 -0.00012 -0.01287 -0.00084 -0.01358 -0.84187 D2 -3.04387 -0.00005 -0.01000 -0.00092 -0.01086 -3.05473 D3 1.22971 -0.00008 -0.01256 -0.00017 -0.01271 1.21700 D4 1.32631 -0.00003 -0.01567 -0.00024 -0.01579 1.31052 D5 -0.88926 0.00004 -0.01280 -0.00032 -0.01308 -0.90234 D6 -2.89887 0.00002 -0.01536 0.00042 -0.01492 -2.91379 D7 -2.92271 -0.00004 -0.01179 -0.00026 -0.01190 -2.93461 D8 1.14490 0.00003 -0.00892 -0.00034 -0.00918 1.13571 D9 -0.86471 0.00001 -0.01148 0.00040 -0.01103 -0.87573 D10 0.60288 0.00006 0.02661 0.00084 0.02754 0.63042 D11 -2.60958 0.00004 0.02733 0.00150 0.02891 -2.58067 D12 -1.56994 -0.00002 0.03335 -0.00066 0.03275 -1.53719 D13 1.50078 -0.00004 0.03407 -0.00000 0.03412 1.53490 D14 2.65605 -0.00003 0.03140 -0.00060 0.03087 2.68691 D15 -0.55642 -0.00005 0.03212 0.00006 0.03224 -0.52418 D16 -1.40108 -0.00007 0.01395 -0.00118 0.01283 -1.38825 D17 1.75780 -0.00004 0.01386 0.00195 0.01588 1.77368 D18 0.76256 0.00002 0.00601 -0.00080 0.00513 0.76768 D19 -2.36175 0.00005 0.00593 0.00233 0.00818 -2.35357 D20 2.85478 -0.00001 0.00583 -0.00060 0.00526 2.86004 D21 -0.26952 0.00002 0.00575 0.00253 0.00831 -0.26121 D22 0.56429 -0.00001 -0.00331 0.00027 -0.00302 0.56127 D23 -2.69406 0.00002 -0.00045 0.00235 0.00190 -2.69216 D24 2.73475 0.00002 -0.00479 -0.00011 -0.00483 2.72992 D25 -0.52360 0.00006 -0.00194 0.00197 0.00009 -0.52351 D26 -1.46972 -0.00002 -0.00441 0.00020 -0.00415 -1.47387 D27 1.55512 0.00001 -0.00155 0.00228 0.00077 1.55589 D28 1.24957 -0.00000 -0.01922 -0.00063 -0.01986 1.22971 D29 -1.86117 -0.00001 -0.02306 0.00314 -0.01993 -1.88109 D30 -0.95316 -0.00004 -0.01585 -0.00041 -0.01626 -0.96942 D31 2.21929 -0.00005 -0.01969 0.00336 -0.01633 2.20296 D32 -3.04043 -0.00001 -0.01595 -0.00133 -0.01727 -3.05770 D33 0.13202 -0.00001 -0.01979 0.00244 -0.01734 0.11468 D34 3.02919 0.00006 0.00733 0.00018 0.00748 3.03667 D35 -0.03750 0.00004 0.00974 0.00055 0.01026 -0.02724 D36 0.00483 0.00005 0.00474 -0.00202 0.00268 0.00751 D37 -3.06186 0.00003 0.00714 -0.00166 0.00545 -3.05640 D38 -0.62926 0.00011 0.00107 -0.00033 0.00083 -0.62842 D39 2.54623 0.00009 -0.00013 -0.00013 -0.00017 2.54606 D40 2.38991 0.00013 0.00425 0.00187 0.00603 2.39594 D41 -0.71779 0.00010 0.00304 0.00208 0.00503 -0.71276 D42 -0.23280 0.00001 0.00389 -0.00059 0.00321 -0.22958 D43 2.92570 0.00010 0.00432 -0.00047 0.00383 2.92953 D44 2.98245 -0.00002 0.00630 -0.00027 0.00597 2.98842 D45 -0.14223 0.00007 0.00674 -0.00015 0.00658 -0.13565 D46 -0.08692 -0.00008 -0.02298 -0.00024 -0.02317 -0.11009 D47 3.12896 -0.00003 -0.02385 -0.00101 -0.02479 3.10418 D48 3.03731 -0.00018 -0.02333 -0.00037 -0.02374 3.01357 D49 -0.03000 -0.00013 -0.02421 -0.00114 -0.02536 -0.05535 D50 2.81504 -0.00042 -0.14993 -0.00062 -0.15047 2.66457 D51 -0.32328 -0.00037 -0.14446 -0.00009 -0.14451 -0.46780 D52 -0.40214 -0.00047 -0.14902 0.00013 -0.14893 -0.55107 D53 2.74272 -0.00043 -0.14355 0.00066 -0.14297 2.59975 D54 3.12780 -0.00000 -0.00714 -0.00019 -0.00735 3.12045 D55 -0.03890 -0.00013 -0.02070 -0.00079 -0.02142 -0.06033 D56 -0.01694 -0.00005 -0.01236 -0.00070 -0.01310 -0.03004 D57 3.09954 -0.00017 -0.02593 -0.00129 -0.02718 3.07237 D58 -3.12616 0.00002 0.00636 -0.00020 0.00616 -3.12000 D59 -0.00402 -0.00009 0.00460 -0.00066 0.00394 -0.00009 D60 0.01859 0.00006 0.01159 0.00031 0.01194 0.03054 D61 3.14073 -0.00005 0.00983 -0.00016 0.00972 -3.13274 D62 0.00609 0.00001 0.00510 0.00058 0.00562 0.01171 D63 3.13613 -0.00003 -0.00234 0.00045 -0.00195 3.13418 D64 -3.11047 0.00013 0.01856 0.00117 0.01980 -3.09067 D65 0.01957 0.00009 0.01113 0.00105 0.01223 0.03180 D66 0.00367 0.00002 0.00340 -0.00005 0.00335 0.00702 D67 3.13702 -0.00001 -0.00252 -0.00021 -0.00272 3.13430 D68 -3.12630 0.00006 0.01088 0.00007 0.01095 -3.11535 D69 0.00705 0.00003 0.00497 -0.00008 0.00489 0.01193 D70 -0.00200 -0.00000 -0.00415 -0.00033 -0.00447 -0.00647 D71 3.14020 -0.00000 -0.00378 -0.00053 -0.00429 3.13591 D72 -3.13535 0.00002 0.00177 -0.00018 0.00159 -3.13375 D73 0.00686 0.00003 0.00214 -0.00037 0.00177 0.00863 D74 -0.00946 -0.00004 -0.00356 0.00020 -0.00333 -0.01280 D75 -3.13187 0.00007 -0.00176 0.00065 -0.00108 -3.13295 D76 3.13153 -0.00004 -0.00392 0.00040 -0.00351 3.12801 D77 0.00912 0.00007 -0.00213 0.00085 -0.00126 0.00786 D78 -3.09471 -0.00001 -0.00060 0.00027 -0.00033 -3.09504 D79 0.02529 0.00000 0.00034 -0.00062 -0.00028 0.02501 D80 0.01375 0.00002 0.00059 0.00007 0.00066 0.01441 D81 3.13374 0.00003 0.00153 -0.00082 0.00071 3.13446 D82 3.09658 0.00000 0.00087 -0.00037 0.00050 3.09709 D83 -0.07730 -0.00000 0.00174 -0.00164 0.00010 -0.07719 D84 -0.01228 -0.00002 -0.00027 -0.00019 -0.00046 -0.01275 D85 3.09702 -0.00002 0.00059 -0.00146 -0.00086 3.09616 D86 -0.00672 -0.00001 -0.00048 0.00003 -0.00045 -0.00717 D87 3.12924 -0.00000 -0.00020 -0.00022 -0.00042 3.12882 D88 -3.12689 -0.00002 -0.00142 0.00092 -0.00050 -3.12739 D89 0.00908 -0.00001 -0.00114 0.00067 -0.00047 0.00861 D90 -0.00214 -0.00001 0.00003 -0.00002 0.00001 -0.00213 D91 -3.13585 0.00001 0.00012 0.00018 0.00030 -3.13555 D92 -3.13807 -0.00001 -0.00025 0.00024 -0.00002 -3.13809 D93 0.01140 -0.00000 -0.00016 0.00043 0.00027 0.01167 D94 0.00360 0.00001 0.00029 -0.00010 0.00019 0.00379 D95 -3.12410 0.00001 0.00040 0.00024 0.00064 -3.12346 D96 3.13731 -0.00001 0.00021 -0.00030 -0.00010 3.13722 D97 0.00961 0.00000 0.00031 0.00005 0.00036 0.00997 D98 0.00377 0.00001 -0.00017 0.00021 0.00004 0.00382 D99 -3.10525 0.00001 -0.00104 0.00149 0.00044 -3.10481 D100 3.13155 0.00000 -0.00028 -0.00013 -0.00041 3.13114 D101 0.02252 0.00000 -0.00115 0.00115 -0.00001 0.02252 D102 3.11027 -0.00003 0.00192 -0.00011 0.00181 3.11208 D103 -0.00116 -0.00003 -0.00183 0.00357 0.00174 0.00058 D104 -3.13114 -0.00001 0.00471 -0.00133 0.00338 -3.12775 D105 -1.04232 -0.00001 0.00519 -0.00161 0.00358 -1.03874 D106 1.06331 -0.00003 0.00478 -0.00143 0.00335 1.06666 D107 -3.04004 -0.00003 0.00466 -0.00384 0.00083 -3.03920 D108 0.11842 -0.00000 0.00458 -0.00079 0.00378 0.12220 D109 -3.10393 -0.00001 -0.00072 -0.00019 -0.00091 -3.10483 D110 -1.01214 -0.00001 -0.00055 0.00002 -0.00053 -1.01267 D111 1.09700 -0.00001 -0.00051 -0.00020 -0.00070 1.09629 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.431865 0.001800 NO RMS Displacement 0.087598 0.001200 NO Predicted change in Energy=-4.414434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081502 -0.278143 -0.178399 2 6 0 0.020087 0.082240 1.341673 3 6 0 1.353678 -0.160988 2.048854 4 6 0 2.476412 0.021992 1.316421 5 1 0 3.446971 -0.042783 1.800147 6 6 0 2.443026 0.397126 -0.083783 7 6 0 1.313105 0.340619 -0.827559 8 6 0 1.248541 0.760652 -2.239404 9 6 0 2.068134 1.799945 -2.723530 10 6 0 2.029832 2.184213 -4.060470 11 6 0 1.160569 1.550592 -4.952263 12 6 0 0.325605 0.534555 -4.486248 13 6 0 0.361977 0.148534 -3.147064 14 1 0 -0.292929 -0.650585 -2.812969 15 1 0 -0.359341 0.036611 -5.167577 16 1 0 1.125865 1.855263 -5.994630 17 1 0 2.668374 2.993851 -4.404274 18 1 0 2.714451 2.334018 -2.033146 19 1 0 3.376064 0.718136 -0.538692 20 6 0 1.410543 -0.438931 3.498826 21 6 0 0.529300 0.183306 4.403021 22 6 0 0.630740 -0.046661 5.774214 23 6 0 1.607744 -0.908995 6.274531 24 6 0 2.482159 -1.542190 5.388697 25 6 0 2.383625 -1.312115 4.018366 26 1 0 3.044273 -1.833931 3.332438 27 1 0 3.236115 -2.228839 5.764726 28 1 0 1.682248 -1.091820 7.343064 29 1 0 -0.053560 0.454558 6.454002 30 1 0 -0.229751 0.868521 4.035982 31 6 0 -1.153656 -0.654625 1.979650 32 8 0 -1.210187 -1.848302 2.174057 33 8 0 -2.161064 0.198298 2.274271 34 6 0 -3.331043 -0.412921 2.846751 35 1 0 -4.037549 0.401936 3.006343 36 1 0 -3.746403 -1.156463 2.161908 37 1 0 -3.081170 -0.899599 3.793021 38 1 0 -0.203297 1.157578 1.388686 39 6 0 0.066566 -1.802420 -0.406112 40 8 0 1.010015 -2.546909 -0.293610 41 8 0 -1.171637 -2.203577 -0.783350 42 6 0 -1.339072 -3.627670 -0.896505 43 1 0 -2.363342 -3.775703 -1.240463 44 1 0 -0.626112 -4.043428 -1.612743 45 1 0 -1.188401 -4.094883 0.079692 46 1 0 -0.827123 0.123167 -0.634474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563415 0.000000 3 C 2.567647 1.528964 0.000000 4 C 2.839043 2.457193 1.352949 0.000000 5 H 3.911064 3.459677 2.111327 1.086357 0.000000 6 C 2.457994 2.828730 2.458924 1.449970 2.179592 7 C 1.523523 2.538547 2.920104 2.459971 3.406644 8 C 2.586274 3.846226 4.387439 3.833689 4.668680 9 C 3.839641 4.865273 5.208776 4.432720 5.075479 10 C 4.992961 6.135187 6.578829 5.812537 6.427646 11 C 5.224790 6.562803 7.209884 6.585169 7.304897 12 C 4.390629 5.853426 6.651937 6.209643 7.042373 13 C 3.012257 4.502227 5.298758 4.940603 5.833412 14 H 2.686981 4.230373 5.156388 5.017317 5.969683 15 H 5.018496 6.520458 7.419592 7.077000 7.939993 16 H 6.282567 7.628086 8.295468 7.657436 8.351566 17 H 5.937665 6.964683 7.302348 6.449430 6.951417 18 H 4.146792 4.870267 4.973880 4.076975 4.569454 19 H 3.460712 3.899067 3.399750 2.176106 2.460528 20 C 3.913335 2.618835 1.477466 2.472128 2.681321 21 C 4.626324 3.105055 2.517984 3.652994 3.916487 22 C 5.982378 4.476263 3.796580 4.825260 4.870768 23 C 6.660908 5.276011 4.298885 5.119001 4.914590 24 C 6.193022 5.007891 3.786257 4.362353 4.007090 25 C 4.897112 3.833435 2.502971 3.014790 2.768105 26 H 4.850203 4.096408 2.702672 2.798435 2.391295 27 H 7.005537 5.936946 4.650515 5.042897 4.532239 28 H 7.732844 6.337025 5.385450 6.179943 5.910893 29 H 6.674117 5.126398 4.665249 5.743049 5.844607 30 H 4.378668 2.817794 2.741499 3.928860 4.398604 31 C 2.514862 1.525666 2.556402 3.751677 4.644604 32 O 3.109327 2.435863 3.071825 4.221913 5.008875 33 O 3.357333 2.375000 3.540242 4.738643 5.633202 34 C 4.562364 3.706821 4.758858 6.021428 6.868323 35 H 5.250873 4.397470 5.504453 6.740317 7.594124 36 H 4.571799 4.048903 5.197555 6.389604 7.288058 37 H 5.114770 4.073194 4.822400 6.153827 6.879121 38 H 2.144332 1.099301 2.144437 2.911291 3.864534 39 C 1.541265 2.570769 3.221461 3.478931 4.403526 40 O 2.454122 3.250620 3.361229 3.367755 4.073478 41 O 2.375631 3.340792 4.309381 4.761351 5.716208 42 C 3.708509 4.540945 5.286201 5.724945 6.559692 43 H 4.397518 5.218417 6.140195 6.662084 7.545842 44 H 4.090896 5.115396 5.692117 5.893496 6.651541 45 H 4.030728 4.527846 5.080875 5.648806 6.392664 46 H 1.093001 2.150487 3.469421 3.837912 4.921666 6 7 8 9 10 6 C 0.000000 7 C 1.353926 0.000000 8 C 2.491113 1.474416 0.000000 9 C 3.012757 2.508865 1.409341 0.000000 10 C 4.379320 3.790020 2.439923 1.391596 0.000000 11 C 5.165005 4.301219 2.826898 2.419319 1.397278 12 C 4.887132 3.794572 2.439517 2.782947 2.409781 13 C 3.711638 2.514289 1.408735 2.411952 2.785685 14 H 4.003948 2.739285 2.167186 3.404073 3.871376 15 H 5.816200 4.661036 3.418145 3.869799 3.397944 16 H 6.228899 5.387748 3.913432 3.404560 2.160171 17 H 5.045830 4.655027 3.419030 2.147231 1.086945 18 H 2.761383 2.718611 2.160304 1.086088 2.145037 19 H 1.086532 2.117018 2.724074 2.766678 4.045324 20 C 3.821008 4.397135 5.864514 6.645503 8.025420 21 C 4.882569 5.291320 6.706150 7.467882 8.825300 22 C 6.147963 6.648234 8.077840 8.814062 10.181123 23 C 6.544601 7.217204 8.683538 9.408263 10.796219 24 C 5.806076 6.599507 8.063052 8.783479 10.167469 25 C 4.444397 5.230729 6.689130 7.432201 8.810055 26 H 4.124279 5.003117 6.403275 7.129702 8.475238 27 H 6.459857 7.332006 8.772320 9.468145 10.838110 28 H 7.612740 8.303447 9.769516 10.480817 11.869869 29 H 6.998491 7.409581 8.795707 9.515185 10.857548 30 H 4.933398 5.129631 6.448058 7.199919 8.508190 31 C 4.277857 3.867279 5.057072 6.206831 7.394366 32 O 4.846210 4.490888 5.686002 6.931338 8.101125 33 O 5.176639 4.659555 5.684620 6.740133 7.850886 34 C 6.525648 5.969631 6.943979 8.066965 9.121063 35 H 7.179607 6.582709 7.455822 8.489124 9.483115 36 H 6.765042 6.064387 6.927939 8.149644 9.123760 37 H 6.872251 6.495964 7.608743 8.733172 9.864560 38 H 3.122415 2.806891 3.927902 4.741556 5.977804 39 C 3.254145 2.514775 3.365614 4.727974 5.753433 40 O 3.280990 2.952082 3.844863 5.091097 6.132926 41 O 4.507643 3.556520 4.094388 5.503509 6.343629 42 C 5.582452 4.773481 5.268443 6.663789 7.425509 43 H 6.469280 5.534515 5.884054 7.274979 7.922942 44 H 5.610334 4.857669 5.194826 6.529764 7.199231 45 H 5.778592 5.172457 5.907039 7.294660 8.180771 46 H 3.327489 2.159894 2.700105 3.944395 4.914016 11 12 13 14 15 11 C 0.000000 12 C 1.395230 0.000000 13 C 2.421210 1.394184 0.000000 14 H 3.396236 2.141730 1.085869 0.000000 15 H 2.156067 1.086880 2.148324 2.453738 0.000000 16 H 1.086535 2.158680 3.406622 4.291295 2.489447 17 H 2.157952 3.397560 3.872450 4.958172 4.300575 18 H 3.398462 3.868121 3.398718 4.308167 4.954889 19 H 5.008094 4.992214 4.026509 4.528492 5.987011 20 C 8.685712 8.117030 6.753700 6.541052 8.858057 21 C 9.475722 8.898538 7.552020 7.310400 9.612885 22 C 10.857681 10.281440 8.927460 8.657805 10.986809 23 C 11.501758 10.932616 9.562257 9.287733 11.648409 24 C 10.874159 10.318824 8.956168 8.704216 11.045435 25 C 9.495427 8.942824 7.587091 7.366729 9.681140 26 H 9.145469 8.610037 7.287581 7.092478 9.345254 27 H 11.551876 11.008628 9.660879 9.408607 11.729229 28 H 12.586880 12.017413 10.645393 10.355724 12.726255 29 H 11.522946 10.947111 9.614926 9.335705 11.633111 30 H 9.120678 8.546834 7.243251 7.015683 9.241990 31 C 7.633481 6.738709 5.406053 4.869298 7.224375 32 O 8.243628 7.238531 5.896896 5.210212 7.627347 33 O 8.067511 7.211186 5.979890 5.485484 7.658554 34 C 9.211655 8.248738 7.062539 6.427990 8.559354 35 H 9.574928 8.671426 7.568650 6.999598 8.970822 36 H 9.056376 7.977391 6.838639 6.077154 8.161922 37 H 10.023760 9.066929 7.817840 7.174635 9.411543 38 H 6.497863 5.931504 4.680890 4.575083 6.653232 39 C 5.753870 4.709147 3.377323 2.692382 5.122009 40 O 6.206064 5.248053 3.978389 3.411873 5.683772 41 O 6.075591 4.842578 3.670361 2.702456 4.989962 42 C 7.036461 5.742955 4.713630 3.691922 5.712170 43 H 7.386801 6.028589 5.144135 4.065187 5.828549 44 H 6.755567 5.488236 4.571981 3.614269 5.418001 45 H 7.918941 6.676206 5.551776 4.586125 6.729815 46 H 4.963040 4.041557 2.779876 2.372739 4.557996 16 17 18 19 20 16 H 0.000000 17 H 2.490973 0.000000 18 H 4.294899 2.461656 0.000000 19 H 6.010300 4.541192 2.298304 0.000000 20 C 9.770879 8.707762 6.323934 4.637201 0.000000 21 C 10.548103 9.489112 7.129144 5.728058 1.407599 22 C 11.931812 10.816574 8.424034 6.926363 2.437080 23 C 12.585930 11.419020 8.986625 7.224578 2.822124 24 C 11.956686 10.794101 8.376318 6.406409 2.436627 25 C 10.577066 9.463788 7.072802 5.086613 1.406862 26 H 10.211985 9.127184 6.802211 4.648525 2.154713 27 H 12.625985 11.445846 9.049785 6.959694 3.416254 28 H 13.670733 12.476582 10.035693 8.262387 3.908741 29 H 12.582585 11.478636 9.122825 7.792918 3.416868 30 H 10.169785 9.173553 6.902922 5.826849 2.165301 31 C 8.665154 8.286964 6.324300 5.361426 2.988233 32 O 9.268278 9.042351 7.113026 5.914331 3.257233 33 O 9.051196 8.702962 6.847319 6.232398 3.829095 34 C 10.157692 10.008819 8.240575 7.597751 4.786284 35 H 10.478097 10.324953 8.644009 8.223680 5.534555 36 H 9.966875 10.074185 8.457220 7.844546 5.375527 37 H 11.003931 10.742990 8.831179 7.942083 4.524847 38 H 7.534373 6.721367 4.648247 4.088976 3.099357 39 C 6.762566 6.764534 5.173843 4.162158 4.349013 40 O 7.203761 7.095614 5.454772 4.039651 4.357358 41 O 6.993578 7.407431 6.103560 5.410902 5.302703 42 C 7.882217 8.497565 7.298269 6.422350 6.086655 43 H 8.153799 9.008591 7.983797 7.323104 6.916437 44 H 7.554133 8.256487 7.211651 6.312171 6.577879 45 H 8.812346 9.232053 7.811984 6.661974 5.640121 46 H 5.962012 5.888184 4.403054 4.246168 4.733632 21 22 23 24 25 21 C 0.000000 22 C 1.394039 0.000000 23 C 2.420477 1.395877 0.000000 24 C 2.786135 2.411013 1.396510 0.000000 25 C 2.413040 2.785136 2.419665 1.393000 0.000000 26 H 3.397129 3.870626 3.402211 2.151577 1.085931 27 H 3.872923 3.398525 2.157193 1.086893 2.148697 28 H 3.405743 2.158545 1.086618 2.159223 3.405008 29 H 2.149378 1.087014 2.156714 3.398787 3.872122 30 H 1.086460 2.144633 3.398095 3.872443 3.403706 31 C 3.067116 4.237028 5.112342 5.062462 4.135337 32 O 3.481598 4.426743 5.063292 4.905204 4.074857 33 O 3.430723 4.483723 5.606433 5.855635 5.096804 34 C 4.204725 4.939627 6.032196 6.444381 5.902429 35 H 4.780650 5.445665 6.653490 7.208455 6.722621 36 H 5.009911 5.782716 6.755872 7.025378 6.406864 37 H 3.818413 4.293123 5.305082 5.823206 5.484973 38 H 3.251480 4.623707 5.605540 5.522726 4.439230 39 C 5.223504 6.449605 6.914075 6.283519 5.018482 40 O 5.453761 6.573704 6.795625 5.955273 4.690912 41 O 5.957251 7.134599 7.695102 7.202903 6.040784 42 C 6.789649 7.823189 8.215758 7.645573 6.586063 43 H 7.475964 8.489757 8.970098 8.509595 7.500549 44 H 7.442424 8.492406 8.776325 8.058392 6.944636 45 H 6.320171 7.219761 7.506286 6.940805 6.001360 46 H 5.217265 6.574609 7.397857 7.071304 5.832483 26 27 28 29 30 26 H 0.000000 27 H 2.471595 0.000000 28 H 4.300112 2.489672 0.000000 29 H 4.957612 4.300894 2.488925 0.000000 30 H 4.303191 4.959276 4.293654 2.459518 0.000000 31 C 4.565458 6.006251 6.082738 4.739233 2.720676 32 O 4.409364 5.727768 5.971355 4.995887 3.436444 33 O 5.687285 6.870503 6.490617 4.688006 2.698666 34 C 6.549796 7.412133 6.768369 4.950422 3.560110 35 H 7.433549 8.211933 7.331748 5.268899 3.972051 36 H 6.924045 7.930060 7.504586 5.886812 4.469850 37 H 6.213386 6.750007 5.943896 4.252174 3.363907 38 H 4.824314 6.515144 6.638501 5.116062 2.663162 39 C 4.779591 6.950332 7.947648 7.222849 5.191717 40 O 4.218384 6.462208 7.803074 7.461251 5.652217 41 O 5.903410 7.893429 8.684427 7.790703 5.792314 42 C 6.349423 8.201285 9.135065 8.505709 6.765779 43 H 7.343310 9.100515 9.861387 9.079372 7.345876 44 H 6.542814 8.522710 9.708089 9.253760 7.496162 45 H 5.797223 7.441645 8.367531 7.913097 6.419238 46 H 5.878293 7.936725 8.450695 7.138257 4.767134 31 32 33 34 35 31 C 0.000000 32 O 1.210724 0.000000 33 O 1.352460 2.258933 0.000000 34 C 2.356120 2.647804 1.438810 0.000000 35 H 3.238403 3.708132 2.024499 1.090235 0.000000 36 H 2.647149 2.628912 2.088373 1.092881 1.796231 37 H 2.657750 2.649841 2.087720 1.093032 1.796529 38 H 2.129906 3.265876 2.353153 3.791467 4.229574 39 C 2.915173 2.879145 4.018663 4.904648 5.774755 40 O 3.664686 3.392157 4.917918 5.767197 6.712919 41 O 3.167609 2.978920 4.012108 4.587714 5.418849 42 C 4.140730 3.551213 5.036618 5.321140 6.225088 43 H 4.644738 4.087002 5.309138 5.380526 6.187972 44 H 4.966646 4.415832 5.954594 6.354865 7.261895 45 H 3.930193 3.071476 4.918703 5.079800 6.074891 46 H 2.746858 3.452720 3.200913 4.321567 4.862108 36 37 38 39 40 36 H 0.000000 37 H 1.780181 0.000000 38 H 4.301890 4.277260 0.000000 39 C 4.642275 5.325039 3.472133 0.000000 40 O 5.530499 6.012651 4.245641 1.207070 0.000000 41 O 4.049742 5.127362 4.117376 1.355132 2.262151 42 C 4.610423 5.698151 5.423161 2.355386 2.655134 43 H 4.511031 5.841507 5.992952 3.239512 3.712950 44 H 5.684960 6.718128 6.019784 2.637779 2.580037 45 H 4.417387 5.251782 5.502021 2.658257 2.714518 46 H 4.240213 5.072424 2.356340 2.135114 3.258922 41 42 43 44 45 41 O 0.000000 42 C 1.438360 0.000000 43 H 2.025016 1.090573 0.000000 44 H 2.090584 1.092777 1.796729 0.000000 45 H 2.078980 1.092680 1.795876 1.784139 0.000000 46 H 2.356818 3.794671 4.234191 4.284615 4.293308 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.883832 0.377184 -0.194025 2 6 0 0.548291 0.070181 -0.740871 3 6 0 1.222050 -1.077316 0.012142 4 6 0 0.415095 -2.053347 0.488229 5 1 0 0.854935 -2.936475 0.942980 6 6 0 -1.026357 -2.018945 0.335116 7 6 0 -1.692281 -0.906690 -0.055462 8 6 0 -3.151699 -0.864235 -0.260880 9 6 0 -3.853299 -2.002426 -0.706437 10 6 0 -5.233983 -1.976016 -0.878344 11 6 0 -5.954650 -0.806375 -0.623461 12 6 0 -5.274267 0.336846 -0.202999 13 6 0 -3.890970 0.312655 -0.030794 14 1 0 -3.387796 1.214367 0.305128 15 1 0 -5.821363 1.255137 -0.006187 16 1 0 -7.031796 -0.783884 -0.764206 17 1 0 -5.747787 -2.867004 -1.229907 18 1 0 -3.301900 -2.904711 -0.954285 19 1 0 -1.576122 -2.927900 0.563393 20 6 0 2.693862 -1.183655 0.085395 21 6 0 3.513683 -0.814101 -0.997499 22 6 0 4.897330 -0.971691 -0.933998 23 6 0 5.495986 -1.493416 0.213995 24 6 0 4.696501 -1.854252 1.300669 25 6 0 3.313541 -1.699373 1.238345 26 1 0 2.700916 -1.949773 2.099296 27 1 0 5.152387 -2.245779 2.206323 28 1 0 6.575092 -1.610559 0.264450 29 1 0 5.508757 -0.690226 -1.787539 30 1 0 3.067136 -0.418590 -1.905553 31 6 0 1.364094 1.359396 -0.747757 32 8 0 1.771631 1.936692 0.235349 33 8 0 1.549734 1.810662 -2.009124 34 6 0 2.278495 3.046778 -2.114474 35 1 0 2.323668 3.268956 -3.180873 36 1 0 1.758846 3.842724 -1.575193 37 1 0 3.283366 2.932060 -1.699996 38 1 0 0.412755 -0.237623 -1.787460 39 6 0 -0.833900 1.124912 1.152789 40 8 0 -0.635801 0.627582 2.234657 41 8 0 -1.072676 2.444886 0.960343 42 6 0 -0.920718 3.265385 2.131910 43 1 0 -1.182500 4.276287 1.817432 44 1 0 -1.584656 2.923876 2.929857 45 1 0 0.114889 3.224855 2.478071 46 1 0 -1.359771 1.046679 -0.915072 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3519949 0.1304023 0.1142357 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.4920981292 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999950 0.009945 -0.000606 0.000394 Ang= 1.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27277009 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218611 -0.000166734 0.000005922 2 6 -0.000044382 0.000108769 0.000121090 3 6 0.000059842 0.000018359 -0.000102701 4 6 -0.000108281 -0.000290298 0.000290900 5 1 0.000012938 0.000008264 0.000010549 6 6 -0.000112894 0.000409255 -0.000511920 7 6 0.000335358 -0.000427957 0.000649502 8 6 -0.000362707 0.000056317 -0.000653873 9 6 0.000086304 -0.000181446 0.000486803 10 6 -0.000321035 0.000157205 -0.000372038 11 6 0.000137939 0.000152139 0.000159186 12 6 -0.000112454 -0.000072135 0.000078600 13 6 0.000253256 -0.000009604 -0.000117782 14 1 -0.000126629 0.000175933 0.000104120 15 1 -0.000023613 0.000001556 -0.000011764 16 1 0.000043705 -0.000044671 -0.000023374 17 1 0.000044578 -0.000032092 -0.000026280 18 1 0.000473721 -0.000583132 0.000122921 19 1 -0.000127159 0.000736216 -0.000078486 20 6 0.000017022 -0.000020987 0.000047736 21 6 0.000012726 -0.000039903 0.000080870 22 6 0.000004374 0.000012293 -0.000074224 23 6 0.000030031 -0.000016025 -0.000007941 24 6 -0.000034205 0.000011746 0.000001689 25 6 -0.000009598 0.000059059 -0.000009104 26 1 0.000000479 -0.000015511 -0.000003438 27 1 0.000020245 -0.000000331 0.000000122 28 1 -0.000006024 0.000004552 0.000004915 29 1 -0.000012683 -0.000002202 0.000011445 30 1 0.000016971 0.000009638 -0.000003546 31 6 0.000024430 -0.000140549 -0.000018839 32 8 0.000021586 0.000043531 -0.000015438 33 8 -0.000033612 0.000080978 -0.000035868 34 6 0.000015205 -0.000032439 0.000006835 35 1 0.000001282 0.000014921 0.000006332 36 1 -0.000018190 0.000001830 -0.000015881 37 1 0.000017601 -0.000003519 -0.000001715 38 1 0.000013039 0.000006134 -0.000012872 39 6 -0.000466192 0.000034543 -0.000258311 40 8 0.000248692 -0.000109084 0.000071311 41 8 0.000192876 0.000169728 -0.000061447 42 6 0.000038758 0.000084136 0.000114285 43 1 -0.000004453 0.000027736 -0.000000957 44 1 0.000013744 -0.000008267 -0.000010619 45 1 -0.000002292 -0.000061605 -0.000000947 46 1 0.000008313 -0.000126346 0.000054230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736216 RMS 0.000180269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935408 RMS 0.000175899 Search for a local minimum. Step number 21 out of a maximum of 249 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 16 17 18 19 20 21 DE= 1.28D-04 DEPred=-4.41D-05 R=-2.90D+00 Trust test=-2.90D+00 RLast= 3.19D-01 DXMaxT set to 3.00D-01 ITU= -1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 0 0 1 0 1 1 ITU= 0 Eigenvalues --- 0.00128 0.00465 0.00656 0.00744 0.01123 Eigenvalues --- 0.01296 0.01527 0.01592 0.01801 0.01880 Eigenvalues --- 0.02129 0.02196 0.02495 0.02617 0.02670 Eigenvalues --- 0.02698 0.02723 0.02745 0.02762 0.02776 Eigenvalues --- 0.02795 0.02803 0.02826 0.02830 0.02868 Eigenvalues --- 0.02870 0.02875 0.02879 0.02889 0.02890 Eigenvalues --- 0.02904 0.02906 0.02976 0.03654 0.04348 Eigenvalues --- 0.04723 0.04930 0.05419 0.05837 0.06277 Eigenvalues --- 0.06723 0.10300 0.10348 0.10753 0.10781 Eigenvalues --- 0.12554 0.15527 0.15664 0.15834 0.15906 Eigenvalues --- 0.15970 0.15988 0.15991 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16021 Eigenvalues --- 0.16057 0.16094 0.16129 0.16200 0.17262 Eigenvalues --- 0.20436 0.20511 0.21928 0.21993 0.22005 Eigenvalues --- 0.22019 0.22657 0.23006 0.23757 0.24585 Eigenvalues --- 0.24740 0.24911 0.24926 0.24997 0.25021 Eigenvalues --- 0.25342 0.26265 0.27130 0.27779 0.28755 Eigenvalues --- 0.29163 0.29816 0.31412 0.31765 0.31922 Eigenvalues --- 0.31945 0.32016 0.32034 0.32072 0.32149 Eigenvalues --- 0.32923 0.33120 0.33130 0.33165 0.33190 Eigenvalues --- 0.33228 0.33519 0.33600 0.33664 0.33676 Eigenvalues --- 0.33740 0.34136 0.37461 0.39166 0.43635 Eigenvalues --- 0.44645 0.47318 0.49057 0.49992 0.50153 Eigenvalues --- 0.50851 0.51797 0.52126 0.52448 0.52607 Eigenvalues --- 0.54150 0.54878 0.55589 0.55738 0.56335 Eigenvalues --- 0.56530 0.56639 0.57337 0.57460 0.60078 Eigenvalues --- 0.99051 0.99252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.60901074D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.42209 0.57791 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.05937614 RMS(Int)= 0.00142478 Iteration 2 RMS(Cart)= 0.00246362 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95443 -0.00002 0.00040 0.00056 0.00096 2.95539 R2 2.87904 0.00006 0.00018 0.00014 0.00033 2.87937 R3 2.91257 -0.00011 -0.00076 -0.00030 -0.00106 2.91150 R4 2.06547 -0.00008 -0.00048 -0.00009 -0.00056 2.06491 R5 2.88932 0.00014 -0.00099 -0.00065 -0.00165 2.88768 R6 2.88309 -0.00004 0.00008 -0.00006 0.00002 2.88311 R7 2.07738 0.00000 -0.00003 -0.00005 -0.00008 2.07730 R8 2.55670 0.00003 -0.00024 0.00009 -0.00015 2.55655 R9 2.79201 0.00005 0.00020 -0.00030 -0.00010 2.79190 R10 2.05292 0.00002 0.00003 0.00004 0.00007 2.05298 R11 2.74005 0.00031 -0.00016 -0.00020 -0.00036 2.73968 R12 2.55855 -0.00046 0.00010 0.00010 0.00020 2.55875 R13 2.05325 0.00014 -0.00025 -0.00013 -0.00039 2.05286 R14 2.78624 0.00013 0.00153 0.00049 0.00202 2.78826 R15 2.66327 -0.00039 0.00060 0.00035 0.00095 2.66421 R16 2.66212 -0.00020 0.00005 0.00013 0.00019 2.66231 R17 2.62973 0.00030 -0.00050 -0.00011 -0.00060 2.62913 R18 2.05241 0.00007 -0.00039 -0.00014 -0.00053 2.05188 R19 2.64047 -0.00012 0.00012 0.00012 0.00024 2.64072 R20 2.05403 0.00001 -0.00001 0.00002 0.00001 2.05404 R21 2.63660 0.00015 -0.00062 -0.00017 -0.00080 2.63581 R22 2.05325 0.00001 -0.00001 -0.00000 -0.00001 2.05324 R23 2.63463 -0.00006 0.00023 0.00009 0.00032 2.63495 R24 2.05391 0.00002 -0.00000 0.00004 0.00004 2.05394 R25 2.05200 -0.00002 -0.00042 -0.00018 -0.00060 2.05139 R26 2.65998 -0.00001 -0.00031 0.00027 -0.00005 2.65993 R27 2.65858 -0.00004 -0.00014 0.00007 -0.00007 2.65851 R28 2.63435 -0.00006 -0.00003 -0.00012 -0.00015 2.63420 R29 2.05311 -0.00000 0.00006 0.00004 0.00010 2.05321 R30 2.63783 0.00000 -0.00006 0.00011 0.00005 2.63787 R31 2.05416 0.00001 0.00001 0.00002 0.00003 2.05419 R32 2.63902 -0.00003 -0.00003 0.00000 -0.00003 2.63900 R33 2.05341 0.00000 0.00001 0.00000 0.00001 2.05342 R34 2.63239 -0.00001 -0.00001 0.00001 0.00000 2.63239 R35 2.05393 0.00001 0.00001 0.00003 0.00004 2.05397 R36 2.05211 0.00001 0.00002 0.00000 0.00002 2.05213 R37 2.28794 -0.00005 -0.00010 -0.00006 -0.00016 2.28778 R38 2.55578 0.00004 -0.00002 0.00023 0.00021 2.55599 R39 2.71896 -0.00001 -0.00000 -0.00009 -0.00010 2.71886 R40 2.06025 0.00001 0.00001 0.00004 0.00005 2.06030 R41 2.06525 0.00002 0.00003 0.00006 0.00008 2.06533 R42 2.06553 0.00000 -0.00003 0.00003 -0.00001 2.06552 R43 2.28103 0.00027 0.00012 0.00010 0.00022 2.28125 R44 2.56083 -0.00029 -0.00044 -0.00015 -0.00058 2.56024 R45 2.71811 -0.00006 -0.00009 -0.00004 -0.00013 2.71797 R46 2.06088 0.00000 0.00002 0.00000 0.00002 2.06090 R47 2.06505 0.00002 -0.00000 0.00005 0.00005 2.06510 R48 2.06487 0.00003 0.00004 0.00002 0.00006 2.06493 A1 1.93095 -0.00007 0.00379 0.00097 0.00476 1.93571 A2 1.95114 0.00010 0.00131 0.00073 0.00204 1.95318 A3 1.86336 0.00006 -0.00398 -0.00146 -0.00544 1.85792 A4 1.92468 -0.00010 -0.00188 -0.00015 -0.00202 1.92266 A5 1.92315 0.00011 0.00105 0.00013 0.00118 1.92433 A6 1.86859 -0.00009 -0.00047 -0.00031 -0.00078 1.86780 A7 1.95926 -0.00006 0.00152 0.00050 0.00202 1.96128 A8 1.90229 -0.00007 -0.00052 -0.00060 -0.00112 1.90117 A9 1.84944 0.00004 -0.00093 -0.00033 -0.00126 1.84818 A10 1.98317 0.00011 0.00065 0.00023 0.00088 1.98404 A11 1.88922 -0.00003 -0.00062 -0.00005 -0.00067 1.88855 A12 1.87364 0.00001 -0.00030 0.00022 -0.00008 1.87356 A13 2.03969 0.00004 -0.00075 -0.00054 -0.00129 2.03840 A14 2.11462 0.00008 0.00080 0.00007 0.00087 2.11549 A15 2.12326 -0.00012 -0.00033 0.00039 0.00005 2.12332 A16 2.08549 -0.00001 -0.00011 -0.00001 -0.00013 2.08536 A17 2.13965 -0.00002 0.00074 0.00046 0.00121 2.14085 A18 2.05555 0.00002 -0.00052 -0.00043 -0.00095 2.05460 A19 2.13994 -0.00018 0.00136 0.00048 0.00184 2.14178 A20 2.04989 0.00032 -0.00245 -0.00092 -0.00337 2.04652 A21 2.09322 -0.00014 0.00110 0.00043 0.00153 2.09475 A22 2.04600 0.00034 0.00017 -0.00032 -0.00014 2.04586 A23 2.08095 0.00038 -0.00130 -0.00013 -0.00143 2.07952 A24 2.15399 -0.00072 0.00108 0.00041 0.00148 2.15547 A25 2.11011 -0.00088 0.00145 0.00050 0.00196 2.11207 A26 2.11851 0.00061 0.00040 0.00017 0.00057 2.11908 A27 2.05452 0.00027 -0.00184 -0.00067 -0.00250 2.05202 A28 2.11489 -0.00011 0.00094 0.00032 0.00125 2.11615 A29 2.08327 -0.00023 0.00156 0.00050 0.00206 2.08534 A30 2.08436 0.00034 -0.00227 -0.00077 -0.00303 2.08133 A31 2.10026 -0.00008 0.00043 0.00017 0.00060 2.10086 A32 2.08679 0.00005 -0.00034 -0.00017 -0.00050 2.08628 A33 2.09598 0.00003 -0.00003 0.00002 -0.00001 2.09596 A34 2.08214 0.00006 -0.00070 -0.00027 -0.00098 2.08116 A35 2.10019 -0.00002 0.00028 0.00011 0.00039 2.10058 A36 2.10077 -0.00003 0.00046 0.00018 0.00063 2.10140 A37 2.10232 -0.00006 0.00005 0.00007 0.00012 2.10244 A38 2.09600 0.00003 0.00024 0.00013 0.00036 2.09636 A39 2.08487 0.00003 -0.00029 -0.00020 -0.00049 2.08438 A40 2.11181 -0.00007 0.00128 0.00044 0.00172 2.11352 A41 2.09566 -0.00003 0.00084 0.00018 0.00102 2.09668 A42 2.07552 0.00010 -0.00210 -0.00062 -0.00272 2.07280 A43 2.12135 0.00006 0.00013 -0.00008 0.00005 2.12140 A44 2.10110 -0.00005 -0.00030 0.00026 -0.00004 2.10106 A45 2.06028 -0.00001 0.00015 -0.00018 -0.00002 2.06026 A46 2.10989 0.00001 0.00000 0.00009 0.00009 2.10998 A47 2.09345 -0.00001 -0.00006 -0.00005 -0.00011 2.09334 A48 2.07965 0.00000 0.00006 -0.00004 0.00002 2.07966 A49 2.10063 0.00000 -0.00008 0.00002 -0.00007 2.10057 A50 2.08662 0.00000 0.00004 0.00004 0.00007 2.08669 A51 2.09592 -0.00001 0.00005 -0.00005 -0.00001 2.09591 A52 2.08403 -0.00001 0.00007 -0.00005 0.00002 2.08405 A53 2.09947 -0.00000 -0.00005 -0.00002 -0.00007 2.09940 A54 2.09965 0.00001 -0.00002 0.00007 0.00005 2.09970 A55 2.09997 -0.00000 -0.00006 0.00004 -0.00002 2.09995 A56 2.09594 0.00001 0.00001 0.00003 0.00004 2.09597 A57 2.08719 -0.00001 0.00005 -0.00007 -0.00002 2.08717 A58 2.11147 0.00001 -0.00008 0.00008 -0.00000 2.11147 A59 2.07804 0.00000 0.00000 0.00004 0.00004 2.07808 A60 2.09321 -0.00001 0.00008 -0.00012 -0.00004 2.09317 A61 2.18860 -0.00001 0.00021 0.00010 0.00031 2.18891 A62 1.93859 -0.00004 -0.00036 -0.00029 -0.00065 1.93794 A63 2.15557 0.00004 0.00015 0.00018 0.00033 2.15590 A64 2.00917 -0.00005 -0.00004 -0.00022 -0.00026 2.00891 A65 1.84179 -0.00001 -0.00002 0.00001 -0.00001 1.84178 A66 1.92702 0.00001 0.00004 -0.00017 -0.00013 1.92689 A67 1.92593 -0.00002 0.00004 0.00002 0.00006 1.92599 A68 1.93258 -0.00000 -0.00010 0.00002 -0.00008 1.93250 A69 1.93286 0.00001 -0.00002 0.00013 0.00011 1.93297 A70 1.90335 0.00001 0.00007 -0.00002 0.00004 1.90339 A71 2.20016 -0.00003 -0.00068 -0.00009 -0.00077 2.19939 A72 1.92064 -0.00011 0.00007 -0.00009 -0.00002 1.92061 A73 2.16220 0.00014 0.00064 0.00018 0.00082 2.16302 A74 2.00573 -0.00007 -0.00012 0.00007 -0.00005 2.00568 A75 1.84267 -0.00006 -0.00005 -0.00012 -0.00017 1.84250 A76 1.93082 -0.00001 -0.00021 -0.00013 -0.00034 1.93049 A77 1.91453 0.00010 0.00034 0.00029 0.00063 1.91516 A78 1.93307 0.00001 -0.00006 -0.00003 -0.00009 1.93298 A79 1.93183 -0.00001 -0.00003 0.00006 0.00003 1.93186 A80 1.91019 -0.00003 0.00001 -0.00007 -0.00005 1.91014 D1 -0.84187 0.00013 0.00785 0.00159 0.00944 -0.83243 D2 -3.05473 0.00009 0.00628 0.00139 0.00767 -3.04706 D3 1.21700 0.00009 0.00734 0.00160 0.00894 1.22595 D4 1.31052 0.00002 0.00913 0.00263 0.01176 1.32228 D5 -0.90234 -0.00002 0.00756 0.00243 0.00999 -0.89235 D6 -2.91379 -0.00002 0.00862 0.00264 0.01126 -2.90253 D7 -2.93461 0.00000 0.00688 0.00178 0.00865 -2.92596 D8 1.13571 -0.00004 0.00531 0.00157 0.00688 1.14260 D9 -0.87573 -0.00004 0.00637 0.00178 0.00815 -0.86758 D10 0.63042 -0.00014 -0.01592 -0.00387 -0.01978 0.61064 D11 -2.58067 -0.00009 -0.01671 -0.00447 -0.02118 -2.60185 D12 -1.53719 -0.00015 -0.01893 -0.00539 -0.02431 -1.56150 D13 1.53490 -0.00009 -0.01972 -0.00599 -0.02571 1.50919 D14 2.68691 -0.00005 -0.01784 -0.00499 -0.02283 2.66408 D15 -0.52418 0.00001 -0.01863 -0.00560 -0.02423 -0.54841 D16 -1.38825 0.00009 -0.00741 -0.00100 -0.00841 -1.39666 D17 1.77368 0.00007 -0.00918 -0.00089 -0.01007 1.76361 D18 0.76768 -0.00001 -0.00296 0.00066 -0.00230 0.76539 D19 -2.35357 -0.00002 -0.00473 0.00077 -0.00395 -2.35753 D20 2.86004 0.00002 -0.00304 0.00055 -0.00249 2.85755 D21 -0.26121 0.00000 -0.00480 0.00066 -0.00415 -0.26536 D22 0.56127 0.00006 0.00175 0.00044 0.00218 0.56345 D23 -2.69216 0.00000 -0.00110 -0.00033 -0.00143 -2.69359 D24 2.72992 0.00000 0.00279 0.00021 0.00300 2.73292 D25 -0.52351 -0.00006 -0.00005 -0.00056 -0.00061 -0.52412 D26 -1.47387 0.00007 0.00240 0.00059 0.00299 -1.47088 D27 1.55589 0.00000 -0.00045 -0.00018 -0.00063 1.55526 D28 1.22971 -0.00002 0.01147 -0.00038 0.01110 1.24081 D29 -1.88109 -0.00002 0.01152 -0.00024 0.01128 -1.86981 D30 -0.96942 0.00003 0.00940 -0.00073 0.00867 -0.96075 D31 2.20296 0.00004 0.00944 -0.00058 0.00885 2.21181 D32 -3.05770 -0.00001 0.00998 -0.00095 0.00903 -3.04867 D33 0.11468 -0.00000 0.01002 -0.00081 0.00921 0.12389 D34 3.03667 -0.00014 -0.00433 -0.00093 -0.00526 3.03141 D35 -0.02724 -0.00006 -0.00593 -0.00124 -0.00716 -0.03441 D36 0.00751 -0.00009 -0.00155 -0.00014 -0.00169 0.00583 D37 -3.05640 -0.00001 -0.00315 -0.00044 -0.00359 -3.05999 D38 -0.62842 0.00003 -0.00048 0.00491 0.00442 -0.62400 D39 2.54606 0.00004 0.00010 0.00485 0.00495 2.55101 D40 2.39594 -0.00002 -0.00348 0.00404 0.00055 2.39649 D41 -0.71276 -0.00001 -0.00291 0.00399 0.00108 -0.71168 D42 -0.22958 -0.00007 -0.00186 -0.00079 -0.00265 -0.23223 D43 2.92953 -0.00031 -0.00221 -0.00050 -0.00271 2.92682 D44 2.98842 0.00001 -0.00345 -0.00111 -0.00455 2.98387 D45 -0.13565 -0.00023 -0.00380 -0.00081 -0.00462 -0.14027 D46 -0.11009 0.00018 0.01339 0.00340 0.01679 -0.09330 D47 3.10418 0.00007 0.01432 0.00406 0.01838 3.12256 D48 3.01357 0.00042 0.01372 0.00309 0.01680 3.03037 D49 -0.05535 0.00031 0.01465 0.00375 0.01840 -0.03696 D50 2.66457 0.00083 0.08696 0.01446 0.10142 2.76599 D51 -0.46780 0.00071 0.08352 0.01390 0.09742 -0.37038 D52 -0.55107 0.00094 0.08607 0.01379 0.09985 -0.45122 D53 2.59975 0.00082 0.08263 0.01323 0.09585 2.69560 D54 3.12045 0.00004 0.00425 0.00120 0.00545 3.12590 D55 -0.06033 0.00031 0.01238 0.00273 0.01511 -0.04522 D56 -0.03004 0.00015 0.00757 0.00175 0.00932 -0.02072 D57 3.07237 0.00043 0.01570 0.00327 0.01897 3.09134 D58 -3.12000 -0.00006 -0.00356 -0.00097 -0.00453 -3.12452 D59 -0.00009 0.00015 -0.00228 -0.00111 -0.00339 -0.00348 D60 0.03054 -0.00016 -0.00690 -0.00152 -0.00842 0.02212 D61 -3.13274 0.00004 -0.00562 -0.00166 -0.00728 -3.14002 D62 0.01171 -0.00006 -0.00325 -0.00084 -0.00409 0.00763 D63 3.13418 0.00007 0.00112 0.00036 0.00148 3.13566 D64 -3.09067 -0.00032 -0.01144 -0.00239 -0.01383 -3.10450 D65 0.03180 -0.00020 -0.00707 -0.00119 -0.00826 0.02353 D66 0.00702 -0.00003 -0.00193 -0.00033 -0.00227 0.00475 D67 3.13430 0.00005 0.00157 0.00057 0.00214 3.13644 D68 -3.11535 -0.00016 -0.00633 -0.00154 -0.00787 -3.12321 D69 0.01193 -0.00007 -0.00282 -0.00063 -0.00345 0.00848 D70 -0.00647 0.00002 0.00258 0.00056 0.00314 -0.00333 D71 3.13591 0.00002 0.00248 0.00053 0.00301 3.13892 D72 -3.13375 -0.00007 -0.00092 -0.00035 -0.00127 -3.13502 D73 0.00863 -0.00007 -0.00103 -0.00038 -0.00140 0.00723 D74 -0.01280 0.00008 0.00193 0.00038 0.00231 -0.01049 D75 -3.13295 -0.00011 0.00062 0.00052 0.00114 -3.13181 D76 3.12801 0.00009 0.00203 0.00041 0.00244 3.13045 D77 0.00786 -0.00011 0.00073 0.00055 0.00127 0.00913 D78 -3.09504 0.00001 0.00019 0.00019 0.00038 -3.09466 D79 0.02501 0.00000 0.00016 0.00010 0.00026 0.02527 D80 0.01441 -0.00001 -0.00038 0.00024 -0.00014 0.01427 D81 3.13446 -0.00001 -0.00041 0.00015 -0.00026 3.13420 D82 3.09709 -0.00001 -0.00029 -0.00015 -0.00045 3.09664 D83 -0.07719 -0.00001 -0.00006 -0.00033 -0.00039 -0.07758 D84 -0.01275 0.00000 0.00027 -0.00020 0.00006 -0.01268 D85 3.09616 0.00000 0.00050 -0.00038 0.00012 3.09627 D86 -0.00717 0.00000 0.00026 -0.00012 0.00014 -0.00703 D87 3.12882 0.00000 0.00024 0.00002 0.00026 3.12908 D88 -3.12739 0.00001 0.00029 -0.00003 0.00026 -3.12712 D89 0.00861 0.00001 0.00027 0.00011 0.00038 0.00899 D90 -0.00213 -0.00000 -0.00001 -0.00006 -0.00006 -0.00219 D91 -3.13555 -0.00000 -0.00017 0.00014 -0.00004 -3.13559 D92 -3.13809 -0.00000 0.00001 -0.00019 -0.00019 -3.13827 D93 0.01167 -0.00000 -0.00016 -0.00000 -0.00016 0.01151 D94 0.00379 -0.00000 -0.00011 0.00010 -0.00001 0.00378 D95 -3.12346 -0.00001 -0.00037 0.00018 -0.00020 -3.12365 D96 3.13722 -0.00000 0.00006 -0.00010 -0.00004 3.13718 D97 0.00997 -0.00000 -0.00021 -0.00002 -0.00022 0.00975 D98 0.00382 0.00000 -0.00003 0.00004 0.00001 0.00383 D99 -3.10481 0.00000 -0.00026 0.00021 -0.00004 -3.10485 D100 3.13114 0.00001 0.00023 -0.00004 0.00019 3.13133 D101 0.02252 0.00001 0.00000 0.00013 0.00014 0.02265 D102 3.11208 -0.00001 -0.00105 -0.00139 -0.00244 3.10964 D103 0.00058 -0.00000 -0.00101 -0.00125 -0.00226 -0.00168 D104 -3.12775 -0.00002 -0.00196 -0.00215 -0.00411 -3.13186 D105 -1.03874 -0.00003 -0.00207 -0.00221 -0.00428 -1.04302 D106 1.06666 -0.00002 -0.00194 -0.00233 -0.00427 1.06239 D107 -3.03920 0.00006 -0.00048 -0.00006 -0.00055 -3.03975 D108 0.12220 0.00005 -0.00218 0.00004 -0.00214 0.12005 D109 -3.10483 0.00001 0.00052 -0.00112 -0.00059 -3.10543 D110 -1.01267 -0.00002 0.00031 -0.00129 -0.00098 -1.01366 D111 1.09629 0.00001 0.00041 -0.00127 -0.00086 1.09543 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.290160 0.001800 NO RMS Displacement 0.059768 0.001200 NO Predicted change in Energy=-1.885402D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081494 -0.262269 -0.170625 2 6 0 0.015048 0.085994 1.352581 3 6 0 1.349720 -0.143439 2.060451 4 6 0 2.470247 0.063140 1.331069 5 1 0 3.440887 0.013757 1.816525 6 6 0 2.434441 0.441638 -0.067971 7 6 0 1.310139 0.364072 -0.818525 8 6 0 1.248418 0.766328 -2.236775 9 6 0 2.140390 1.724915 -2.759412 10 6 0 2.098616 2.094213 -4.100131 11 6 0 1.157280 1.523780 -4.961082 12 6 0 0.256487 0.584304 -4.459636 13 6 0 0.295877 0.214316 -3.115843 14 1 0 -0.412144 -0.526182 -2.756968 15 1 0 -0.483211 0.133545 -5.116151 16 1 0 1.121772 1.815903 -6.007000 17 1 0 2.795931 2.840305 -4.472377 18 1 0 2.856143 2.204929 -2.098914 19 1 0 3.363739 0.783415 -0.514850 20 6 0 1.408945 -0.428902 3.508811 21 6 0 0.515246 0.172195 4.415039 22 6 0 0.618553 -0.063652 5.785013 23 6 0 1.610246 -0.910994 6.282107 24 6 0 2.497382 -1.523233 5.394212 25 6 0 2.396842 -1.287232 4.025034 26 1 0 3.067964 -1.793102 3.337311 27 1 0 3.263196 -2.198113 5.767634 28 1 0 1.686292 -1.098465 7.349731 29 1 0 -0.075897 0.421105 6.466468 30 1 0 -0.255368 0.845835 4.050516 31 6 0 -1.150645 -0.670123 1.982770 32 8 0 -1.189017 -1.864410 2.177331 33 8 0 -2.173786 0.166725 2.269694 34 6 0 -3.338740 -0.463646 2.831426 35 1 0 -4.057823 0.340390 2.989915 36 1 0 -3.738892 -1.209702 2.140224 37 1 0 -3.088364 -0.951264 3.777075 38 1 0 -0.222327 1.157978 1.406196 39 6 0 0.070491 -1.783667 -0.413502 40 8 0 1.017694 -2.525343 -0.313400 41 8 0 -1.168627 -2.185480 -0.785896 42 6 0 -1.331438 -3.608870 -0.912888 43 1 0 -2.357843 -3.757105 -1.250369 44 1 0 -0.622658 -4.013795 -1.639443 45 1 0 -1.171123 -4.086476 0.056758 46 1 0 -0.829692 0.139916 -0.620053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563924 0.000000 3 C 2.569088 1.528092 0.000000 4 C 2.840267 2.455399 1.352869 0.000000 5 H 3.912860 3.457866 2.111207 1.086393 0.000000 6 C 2.458126 2.828058 2.459495 1.449778 2.178840 7 C 1.523695 2.543283 2.923634 2.461131 3.406802 8 C 2.586252 3.855844 4.393641 3.836254 4.669317 9 C 3.858727 4.910359 5.229434 4.427453 5.055547 10 C 5.006277 6.173027 6.597022 5.810447 6.413798 11 C 5.224535 6.575276 7.219319 6.591548 7.309650 12 C 4.375263 5.838534 6.651038 6.221303 7.060887 13 C 2.991221 4.479078 5.294581 4.952349 5.853167 14 H 2.646224 4.176799 5.143751 5.036618 6.004517 15 H 4.993375 6.488067 7.412150 7.091862 7.967113 16 H 6.282058 7.640737 8.305103 7.664060 8.356648 17 H 5.958121 7.017811 7.326124 6.441948 6.925000 18 H 4.183783 4.947173 5.008438 4.062137 4.524800 19 H 3.461947 3.897104 3.398162 2.173601 2.456346 20 C 3.915117 2.618663 1.477412 2.472049 2.681151 21 C 4.626577 3.104236 2.517948 3.653053 3.916218 22 C 5.983101 4.475831 3.796490 4.825191 4.870366 23 C 6.663008 5.276255 4.298767 5.118722 4.914045 24 C 6.196286 5.008630 3.786150 4.361932 4.006543 25 C 4.900504 3.834149 2.502862 3.014356 2.767691 26 H 4.854695 4.097615 2.702615 2.797840 2.390942 27 H 7.009539 5.938039 4.650407 5.042335 4.531579 28 H 7.735008 6.337334 5.385336 6.179660 5.910331 29 H 6.674037 5.125662 4.665199 5.743110 5.844286 30 H 4.377145 2.815908 2.741410 3.928992 4.398337 31 C 2.514283 1.525678 2.556414 3.751433 4.645159 32 O 3.113511 2.435994 3.069298 4.221590 5.009362 33 O 3.350444 2.374575 3.543314 4.739070 5.635008 34 C 4.555312 3.706344 4.762204 6.022699 6.871774 35 H 5.242724 4.397028 5.508131 6.741241 7.596985 36 H 4.564319 4.048615 5.199736 6.389700 7.290465 37 H 5.109506 4.072499 4.826590 6.157119 6.885212 38 H 2.143775 1.099259 2.143144 2.907622 3.859631 39 C 1.540701 2.572500 3.232215 3.494718 4.423045 40 O 2.453235 3.255745 3.379183 3.393293 4.105542 41 O 2.374890 3.336730 4.314359 4.772760 5.732091 42 C 3.707704 4.538436 5.295146 5.742109 6.583936 43 H 4.396599 5.213000 6.145415 6.675967 7.566406 44 H 4.089891 5.115384 5.706062 5.917044 6.684108 45 H 4.030547 4.527214 5.090871 5.665930 6.417112 46 H 1.092702 2.146573 3.466298 3.834366 4.918402 6 7 8 9 10 6 C 0.000000 7 C 1.354032 0.000000 8 C 2.493147 1.475483 0.000000 9 C 2.996184 2.511623 1.409841 0.000000 10 C 4.370594 3.792627 2.440945 1.391277 0.000000 11 C 5.171528 4.304540 2.829114 2.419568 1.397406 12 C 4.904137 3.796890 2.440937 2.782237 2.408840 13 C 3.730235 2.515715 1.408834 2.410639 2.784369 14 H 4.033661 2.741600 2.167637 3.403362 3.869687 15 H 5.838812 4.662492 3.419029 3.869103 3.397403 16 H 6.235685 5.391064 3.915641 3.404804 2.160516 17 H 5.028227 4.657246 3.419663 2.146643 1.086953 18 H 2.722454 2.723651 2.161795 1.085806 2.142656 19 H 1.086327 2.117862 2.727617 2.724163 4.021563 20 C 3.821368 4.400501 5.870784 6.668175 8.045978 21 C 4.883984 5.297063 6.718420 7.518297 8.871829 22 C 6.148999 6.653417 8.089170 8.861273 10.225607 23 C 6.544647 7.220446 8.689976 9.432823 10.819457 24 C 5.805181 6.600725 8.064364 8.784048 10.167964 25 C 4.443321 5.231424 6.689263 7.427483 8.805761 26 H 4.122058 5.001433 6.397801 7.099780 8.447864 27 H 6.458282 7.331897 8.770279 9.453114 10.823729 28 H 7.612749 8.306679 9.776005 10.505829 11.893803 29 H 7.000080 7.415894 8.810189 9.577511 10.916997 30 H 4.935624 5.137165 6.465116 7.272383 8.575123 31 C 4.277195 3.869402 5.061962 6.249433 7.429734 32 O 4.846513 4.493003 5.687373 6.952672 8.117005 33 O 5.174554 4.659804 5.690278 6.806759 7.908432 34 C 6.523470 5.968194 6.945612 8.128231 9.173548 35 H 7.177075 6.581777 7.460288 8.566767 9.552297 36 H 6.761146 6.060007 6.923589 8.196608 9.161572 37 H 6.872113 6.495882 7.610795 8.787916 9.911109 38 H 3.121654 2.815692 3.948128 4.822462 6.048384 39 C 3.264909 2.512678 3.348777 4.700843 5.722104 40 O 3.297027 2.947778 3.819385 5.030717 6.070258 41 O 4.516555 3.556060 4.081707 5.489586 6.322564 42 C 5.594850 4.771908 5.248875 6.626651 7.378953 43 H 6.480238 5.533957 5.868522 7.250093 7.887908 44 H 5.627279 4.855444 5.167911 6.466959 7.125173 45 H 5.789600 5.170122 5.887629 7.257355 8.134608 46 H 3.324213 2.160674 2.706423 3.988792 4.950274 11 12 13 14 15 11 C 0.000000 12 C 1.394808 0.000000 13 C 2.421078 1.394354 0.000000 14 H 3.394636 2.139936 1.085551 0.000000 15 H 2.155924 1.086898 2.148193 2.450721 0.000000 16 H 1.086528 2.158678 3.406754 4.289635 2.489962 17 H 2.158065 3.396833 3.871211 4.956572 4.300437 18 H 3.397368 3.867512 3.398772 4.309722 4.954355 19 H 5.018523 5.025534 4.062119 4.582513 6.032688 20 C 8.695711 8.114857 6.748236 6.525781 8.847970 21 C 9.494769 8.888007 7.534195 7.265361 9.583423 22 C 10.876062 10.271503 8.911039 8.616363 10.958474 23 C 11.512714 10.929484 9.555907 9.270546 11.635889 24 C 10.877145 10.322870 8.960287 8.712129 11.049732 25 C 9.496767 8.948374 7.593473 7.380051 9.688889 26 H 9.138695 8.622578 7.304615 7.131373 9.369303 27 H 11.549576 11.017223 9.671658 9.432514 11.744317 28 H 12.598100 12.014042 10.638838 10.338100 12.713096 29 H 11.546667 10.932377 9.591750 9.278049 11.593346 30 H 9.146807 8.529542 7.215219 6.946139 9.197122 31 C 7.639163 6.712541 5.373129 4.799086 7.175377 32 O 8.242687 7.220458 5.877389 5.171237 7.595056 33 O 8.075996 7.166902 5.924990 5.371297 7.576929 34 C 9.213427 8.196551 7.002862 6.308647 8.466090 35 H 9.582069 8.612118 7.500058 6.860655 8.861656 36 H 9.048369 7.920838 6.777421 5.959610 8.065901 37 H 10.025304 9.021608 7.766852 7.073654 9.330226 38 H 6.525285 5.913235 4.648426 4.494926 6.607460 39 C 5.727198 4.691810 3.368290 2.702968 5.108541 40 O 6.165698 5.238379 3.985027 3.465848 5.691117 41 O 6.049845 4.816536 3.651362 2.685267 4.959716 42 C 6.994690 5.716960 4.702969 3.707924 5.691448 43 H 7.349369 5.998495 5.127807 4.061335 5.796177 44 H 6.698224 5.465245 4.571694 3.668327 5.413628 45 H 7.878778 6.652223 5.542048 4.600956 6.711243 46 H 4.970681 4.014931 2.738870 2.276937 4.509434 16 17 18 19 20 16 H 0.000000 17 H 2.491440 0.000000 18 H 4.293312 2.457775 0.000000 19 H 6.021309 4.496134 2.188061 0.000000 20 C 9.781221 8.735606 6.362234 4.634736 0.000000 21 C 10.568281 9.555444 7.214111 5.726370 1.407575 22 C 11.951466 10.880625 8.503503 6.924005 2.437052 23 C 12.597489 11.451507 9.027887 7.221107 2.822075 24 C 11.959506 10.792552 8.377042 6.402204 2.436595 25 C 10.578136 9.455254 7.064622 5.082619 1.406825 26 H 10.204349 9.084806 6.751419 4.643821 2.154715 27 H 12.622996 11.421988 9.024137 6.954799 3.416231 28 H 13.682634 12.510293 10.077591 8.258749 3.908695 29 H 12.608223 11.565390 9.227386 7.791095 3.416870 30 H 10.197606 9.269738 7.024537 5.826182 2.165257 31 C 8.670677 8.340713 6.401595 5.360088 2.989731 32 O 9.266484 9.068229 7.156054 5.914931 3.253142 33 O 9.060030 8.792135 6.967007 6.228817 3.837466 34 C 10.159246 10.094346 8.355005 7.594468 4.795891 35 H 10.485696 10.435962 8.784964 8.219441 5.544963 36 H 9.957791 10.140659 8.551286 7.840236 5.383578 37 H 11.005026 10.819167 8.934538 7.940993 4.535484 38 H 7.562734 6.818924 4.781096 4.085411 3.098424 39 C 6.734190 6.729309 5.148724 4.176800 4.360205 40 O 7.160610 7.017791 5.379910 4.061082 4.376922 41 O 6.965409 7.386906 6.099056 5.424956 5.307915 42 C 7.835584 8.443755 7.262421 6.441684 6.096993 43 H 8.111207 8.970425 7.965646 7.341239 6.922096 44 H 7.490258 8.166453 7.140427 6.337925 6.594194 45 H 8.767246 9.177738 7.774803 6.678888 5.652546 46 H 5.969619 5.939498 4.476236 4.243821 4.731022 21 22 23 24 25 21 C 0.000000 22 C 1.393960 0.000000 23 C 2.420385 1.395903 0.000000 24 C 2.786058 2.411037 1.396497 0.000000 25 C 2.412973 2.785137 2.419642 1.393002 0.000000 26 H 3.397096 3.870640 3.402187 2.151566 1.085943 27 H 3.872868 3.398582 2.157221 1.086912 2.148704 28 H 3.405633 2.158529 1.086623 2.159247 3.405014 29 H 2.149364 1.087029 2.156747 3.398816 3.872138 30 H 1.086515 2.144618 3.398082 3.872420 3.403651 31 C 3.066044 4.237325 5.115157 5.066936 4.139606 32 O 3.472695 4.418757 5.059057 4.904515 4.074988 33 O 3.439975 4.495298 5.619594 5.868423 5.107431 34 C 4.214893 4.954174 6.049775 6.461495 5.916071 35 H 4.792935 5.462995 6.673192 7.226648 6.736715 36 H 5.018178 5.795278 6.771831 7.041155 6.419171 37 H 3.828206 4.308237 5.324823 5.843188 5.501077 38 H 3.250988 4.623148 5.604773 5.521774 4.438177 39 C 5.228577 6.456037 6.925575 6.299776 5.035768 40 O 5.466929 6.588618 6.816007 5.980848 4.717731 41 O 5.953469 7.132532 7.700852 7.216089 6.055120 42 C 6.789220 7.825147 8.228001 7.667416 6.608567 43 H 7.469329 8.485112 8.976873 8.527241 7.519120 44 H 7.448094 8.500988 8.795692 8.087636 6.974083 45 H 6.322557 7.224885 7.521613 6.965383 6.026057 46 H 5.211722 6.569910 7.395777 7.071554 5.833018 26 27 28 29 30 26 H 0.000000 27 H 2.471562 0.000000 28 H 4.300122 2.489755 0.000000 29 H 4.957641 4.300955 2.488887 0.000000 30 H 4.303160 4.959275 4.293619 2.459559 0.000000 31 C 4.570835 6.011817 6.085717 4.738081 2.715736 32 O 4.412769 5.729209 5.967227 4.985912 3.424318 33 O 5.697076 6.883954 6.504436 4.698804 2.704227 34 C 6.562715 7.430696 6.787416 4.964117 3.564842 35 H 7.446429 8.231466 7.353445 5.286650 3.979825 36 H 6.935897 7.947597 7.522231 5.898598 4.473186 37 H 6.229162 6.771948 5.965138 4.265113 3.366036 38 H 4.823287 6.514166 6.637768 5.115738 2.662884 39 C 4.801410 6.969331 7.959152 7.226094 5.191139 40 O 4.250586 6.490635 7.823463 7.472892 5.659443 41 O 5.924821 7.911383 8.690259 7.783646 5.780467 42 C 6.380905 8.229841 9.147661 8.501293 6.755569 43 H 7.371804 9.125727 9.868389 9.067209 7.328494 44 H 6.581812 8.559285 9.728086 9.255976 7.491765 45 H 5.830219 7.472832 8.383345 7.912155 6.412207 46 H 5.881242 7.938555 8.448740 7.132044 4.758401 31 32 33 34 35 31 C 0.000000 32 O 1.210640 0.000000 33 O 1.352574 2.259161 0.000000 34 C 2.355973 2.647884 1.438759 0.000000 35 H 3.238388 3.708299 2.024468 1.090263 0.000000 36 H 2.648577 2.632847 2.088270 1.092924 1.796240 37 H 2.655810 2.645853 2.087714 1.093028 1.796619 38 H 2.129828 3.265574 2.352956 3.791171 4.229378 39 C 2.910889 2.881891 4.005040 4.888238 5.756547 40 O 3.662778 3.392661 4.909700 5.754915 6.699641 41 O 3.156287 2.980641 3.984952 4.556218 5.383700 42 C 4.129620 3.551462 5.009341 5.285981 6.185605 43 H 4.630331 4.086266 5.274576 5.335736 6.136725 44 H 4.957756 4.416830 5.929933 6.322131 7.224282 45 H 3.921914 3.071600 4.898176 5.051954 6.044302 46 H 2.744788 3.460028 3.187152 4.309561 4.846946 36 37 38 39 40 36 H 0.000000 37 H 1.780241 0.000000 38 H 4.302434 4.275996 0.000000 39 C 4.621943 5.313398 3.471357 0.000000 40 O 5.511470 6.005783 4.249885 1.207187 0.000000 41 O 4.015045 5.101901 4.108463 1.354823 2.262468 42 C 4.568735 5.669694 5.415822 2.355029 2.655530 43 H 4.460121 5.803585 5.981287 3.239075 3.713407 44 H 5.644443 6.693092 6.015266 2.637586 2.581595 45 H 4.382932 5.229353 5.497772 2.658135 2.713867 46 H 4.231317 5.062313 2.347557 2.133814 3.257373 41 42 43 44 45 41 O 0.000000 42 C 1.438289 0.000000 43 H 2.024838 1.090584 0.000000 44 H 2.090302 1.092802 1.796701 0.000000 45 H 2.079388 1.092713 1.795931 1.784151 0.000000 46 H 2.355812 3.793534 4.233121 4.281979 4.293837 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879580 0.371929 -0.203730 2 6 0 0.558797 0.082403 -0.745120 3 6 0 1.230831 -1.081245 -0.017548 4 6 0 0.423038 -2.072874 0.423356 5 1 0 0.862041 -2.968568 0.853772 6 6 0 -1.017623 -2.037140 0.265004 7 6 0 -1.687175 -0.915150 -0.090299 8 6 0 -3.149689 -0.864864 -0.278911 9 6 0 -3.876986 -2.020496 -0.629918 10 6 0 -5.258400 -1.982637 -0.790900 11 6 0 -5.957638 -0.785597 -0.615103 12 6 0 -5.254143 0.371841 -0.282050 13 6 0 -3.869469 0.336014 -0.121994 14 1 0 -3.350811 1.251109 0.146363 15 1 0 -5.783480 1.311099 -0.144418 16 1 0 -7.035879 -0.755304 -0.745569 17 1 0 -5.790678 -2.889131 -1.067333 18 1 0 -3.347779 -2.952332 -0.804833 19 1 0 -1.562556 -2.956385 0.460306 20 6 0 2.702287 -1.185897 0.063743 21 6 0 3.529276 -0.781862 -1.001203 22 6 0 4.912733 -0.938057 -0.932112 23 6 0 5.504085 -1.493069 0.204027 24 6 0 4.697415 -1.888567 1.273170 25 6 0 3.314578 -1.734985 1.205128 26 1 0 2.696173 -2.012866 2.053438 27 1 0 5.147457 -2.306571 2.169894 28 1 0 6.583086 -1.609191 0.259000 29 1 0 5.529861 -0.629245 -1.772004 30 1 0 3.088432 -0.360173 -1.900286 31 6 0 1.369023 1.374772 -0.713349 32 8 0 1.774525 1.924191 0.286328 33 8 0 1.551642 1.864110 -1.961009 34 6 0 2.272183 3.107554 -2.029547 35 1 0 2.319707 3.359282 -3.089286 36 1 0 1.744862 3.884783 -1.470682 37 1 0 3.276257 2.988436 -1.614388 38 1 0 0.432301 -0.199283 -1.800119 39 6 0 -0.847164 1.099839 1.153789 40 8 0 -0.662646 0.586069 2.230493 41 8 0 -1.081813 2.422449 0.977190 42 6 0 -0.945590 3.225608 2.162540 43 1 0 -1.201308 4.241353 1.858825 44 1 0 -1.621937 2.873699 2.945438 45 1 0 0.084643 3.178496 2.523680 46 1 0 -1.348797 1.051113 -0.919651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3532541 0.1305613 0.1138219 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.5885170695 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.42D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 -0.007060 0.000530 -0.000371 Ang= -0.81 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27294711 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008923 -0.000057003 -0.000002221 2 6 0.000028180 0.000042330 -0.000024540 3 6 -0.000009642 0.000009689 0.000026483 4 6 -0.000000831 -0.000025665 0.000026495 5 1 0.000003976 -0.000006239 -0.000012520 6 6 0.000012262 -0.000014015 -0.000041157 7 6 -0.000013585 -0.000002724 0.000055680 8 6 -0.000009708 0.000016859 -0.000089270 9 6 -0.000012019 0.000016353 -0.000003720 10 6 0.000021302 -0.000014163 0.000021214 11 6 -0.000019580 -0.000019456 0.000004670 12 6 0.000025603 0.000016000 -0.000010346 13 6 0.000021192 -0.000002815 0.000048109 14 1 -0.000022430 0.000003203 0.000017034 15 1 -0.000000706 -0.000000368 0.000003237 16 1 -0.000001987 0.000005950 0.000001139 17 1 -0.000004952 0.000002356 -0.000000615 18 1 -0.000006997 0.000017453 0.000028345 19 1 0.000011073 -0.000007813 -0.000017267 20 6 0.000024830 -0.000009677 -0.000024792 21 6 -0.000033200 -0.000014822 0.000035500 22 6 0.000005292 0.000001003 -0.000032733 23 6 0.000009938 -0.000007707 0.000002786 24 6 -0.000007704 0.000003443 -0.000008647 25 6 0.000016455 0.000037232 0.000017325 26 1 -0.000003181 -0.000014060 0.000004980 27 1 0.000002692 0.000002446 -0.000002191 28 1 -0.000000946 0.000001660 -0.000000535 29 1 -0.000000164 -0.000002950 0.000001505 30 1 0.000014854 -0.000001546 0.000012062 31 6 0.000032073 0.000005489 0.000024854 32 8 -0.000019452 0.000036515 -0.000009580 33 8 -0.000032038 -0.000007473 -0.000040480 34 6 -0.000008688 -0.000010160 0.000040716 35 1 0.000002112 -0.000005419 0.000003348 36 1 -0.000010469 0.000005952 -0.000002467 37 1 -0.000006013 -0.000002428 -0.000006983 38 1 -0.000000857 -0.000010511 -0.000007542 39 6 0.000009099 0.000019933 0.000031526 40 8 0.000001773 0.000001774 -0.000007458 41 8 -0.000001788 -0.000016931 -0.000003210 42 6 0.000002330 -0.000022726 -0.000009083 43 1 0.000000182 -0.000000698 0.000002808 44 1 -0.000002817 0.000001405 -0.000001407 45 1 0.000001949 0.000014351 -0.000000421 46 1 -0.000008490 0.000015972 -0.000050631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089270 RMS 0.000019645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065900 RMS 0.000016132 Search for a local minimum. Step number 22 out of a maximum of 249 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 15 16 17 18 19 20 21 22 DE= -1.77D-04 DEPred=-1.89D-04 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 5.0454D-01 6.4796D-01 Trust test= 9.39D-01 RLast= 2.16D-01 DXMaxT set to 5.05D-01 ITU= 1 -1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 0 0 1 0 1 ITU= 1 0 Eigenvalues --- 0.00131 0.00471 0.00660 0.00768 0.01099 Eigenvalues --- 0.01274 0.01526 0.01601 0.01790 0.01867 Eigenvalues --- 0.02133 0.02197 0.02477 0.02619 0.02673 Eigenvalues --- 0.02702 0.02720 0.02746 0.02761 0.02776 Eigenvalues --- 0.02793 0.02803 0.02826 0.02829 0.02868 Eigenvalues --- 0.02870 0.02874 0.02879 0.02889 0.02890 Eigenvalues --- 0.02904 0.02906 0.02979 0.03651 0.04356 Eigenvalues --- 0.04703 0.04913 0.05457 0.05842 0.06275 Eigenvalues --- 0.06720 0.10299 0.10349 0.10753 0.10781 Eigenvalues --- 0.12601 0.15544 0.15660 0.15836 0.15908 Eigenvalues --- 0.15972 0.15989 0.15992 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16020 Eigenvalues --- 0.16056 0.16095 0.16126 0.16199 0.17298 Eigenvalues --- 0.20448 0.20552 0.21929 0.21994 0.22006 Eigenvalues --- 0.22020 0.22654 0.23012 0.23755 0.24594 Eigenvalues --- 0.24756 0.24909 0.24931 0.25002 0.25018 Eigenvalues --- 0.25346 0.26362 0.27158 0.27712 0.28759 Eigenvalues --- 0.29198 0.29844 0.31418 0.31765 0.31922 Eigenvalues --- 0.31945 0.32017 0.32035 0.32073 0.32160 Eigenvalues --- 0.32923 0.33120 0.33130 0.33164 0.33190 Eigenvalues --- 0.33228 0.33519 0.33600 0.33657 0.33676 Eigenvalues --- 0.33740 0.34161 0.37445 0.39322 0.43633 Eigenvalues --- 0.44705 0.47346 0.48952 0.49992 0.50158 Eigenvalues --- 0.50874 0.51736 0.52112 0.52455 0.52599 Eigenvalues --- 0.54144 0.54866 0.55557 0.55805 0.56335 Eigenvalues --- 0.56523 0.56634 0.57309 0.57433 0.59695 Eigenvalues --- 0.99045 0.99253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.23579349D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68968 0.16243 0.36479 -0.29081 -0.03124 RFO-DIIS coefs: 0.02074 0.05150 0.01008 0.01547 0.00736 Iteration 1 RMS(Cart)= 0.00402740 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95539 0.00002 0.00028 -0.00018 0.00011 2.95549 R2 2.87937 -0.00001 -0.00000 -0.00002 -0.00001 2.87936 R3 2.91150 0.00000 -0.00004 -0.00004 -0.00009 2.91142 R4 2.06491 0.00003 -0.00006 0.00004 -0.00001 2.06490 R5 2.88768 0.00005 0.00004 -0.00003 0.00001 2.88769 R6 2.88311 0.00002 -0.00004 0.00008 0.00004 2.88315 R7 2.07730 -0.00001 -0.00005 0.00002 -0.00003 2.07727 R8 2.55655 0.00001 0.00008 -0.00004 0.00003 2.55658 R9 2.79190 0.00001 -0.00026 0.00021 -0.00005 2.79185 R10 2.05298 -0.00000 0.00001 -0.00000 0.00001 2.05299 R11 2.73968 0.00001 -0.00031 0.00027 -0.00005 2.73964 R12 2.55875 -0.00002 0.00011 -0.00009 0.00002 2.55877 R13 2.05286 0.00001 0.00000 -0.00002 -0.00001 2.05285 R14 2.78826 -0.00001 -0.00018 0.00034 0.00016 2.78842 R15 2.66421 -0.00002 0.00018 -0.00011 0.00007 2.66428 R16 2.66231 -0.00006 0.00016 -0.00020 -0.00004 2.66227 R17 2.62913 -0.00003 -0.00008 0.00001 -0.00007 2.62906 R18 2.05188 0.00002 0.00002 -0.00003 -0.00001 2.05187 R19 2.64072 0.00001 0.00008 -0.00004 0.00004 2.64075 R20 2.05404 -0.00000 -0.00002 0.00002 0.00000 2.05404 R21 2.63581 -0.00001 -0.00003 -0.00005 -0.00007 2.63573 R22 2.05324 0.00000 -0.00003 0.00003 -0.00000 2.05324 R23 2.63495 0.00000 0.00005 -0.00002 0.00003 2.63498 R24 2.05394 -0.00000 -0.00003 0.00004 0.00000 2.05394 R25 2.05139 0.00002 -0.00001 -0.00001 -0.00003 2.05137 R26 2.65993 0.00002 0.00015 -0.00009 0.00007 2.66000 R27 2.65851 0.00000 0.00008 -0.00007 0.00002 2.65853 R28 2.63420 -0.00002 -0.00003 -0.00002 -0.00005 2.63415 R29 2.05321 -0.00002 0.00002 -0.00005 -0.00003 2.05319 R30 2.63787 -0.00000 0.00007 -0.00006 0.00001 2.63789 R31 2.05419 0.00000 -0.00003 0.00004 0.00000 2.05419 R32 2.63900 -0.00001 0.00000 -0.00002 -0.00002 2.63898 R33 2.05342 -0.00000 -0.00002 0.00002 -0.00000 2.05342 R34 2.63239 -0.00002 0.00002 -0.00005 -0.00002 2.63237 R35 2.05397 -0.00000 -0.00004 0.00004 0.00000 2.05397 R36 2.05213 0.00000 -0.00000 0.00001 0.00001 2.05214 R37 2.28778 -0.00004 -0.00001 -0.00003 -0.00005 2.28773 R38 2.55599 0.00003 0.00010 -0.00002 0.00009 2.55608 R39 2.71886 0.00004 -0.00002 0.00007 0.00005 2.71891 R40 2.06030 -0.00000 -0.00005 0.00005 -0.00000 2.06029 R41 2.06533 0.00000 -0.00003 0.00005 0.00002 2.06535 R42 2.06552 -0.00001 -0.00004 0.00002 -0.00002 2.06551 R43 2.28125 -0.00000 -0.00002 0.00005 0.00003 2.28128 R44 2.56024 0.00001 0.00002 -0.00007 -0.00005 2.56020 R45 2.71797 0.00001 -0.00005 0.00004 -0.00001 2.71796 R46 2.06090 -0.00000 -0.00003 0.00003 0.00000 2.06091 R47 2.06510 -0.00000 -0.00003 0.00003 0.00001 2.06510 R48 2.06493 -0.00001 -0.00002 0.00002 -0.00001 2.06492 A1 1.93571 -0.00002 -0.00003 -0.00002 -0.00003 1.93568 A2 1.95318 0.00001 0.00033 -0.00008 0.00025 1.95342 A3 1.85792 0.00001 -0.00038 0.00015 -0.00023 1.85769 A4 1.92266 0.00000 -0.00036 0.00020 -0.00016 1.92250 A5 1.92433 -0.00001 0.00033 -0.00021 0.00011 1.92444 A6 1.86780 0.00001 0.00012 -0.00005 0.00007 1.86788 A7 1.96128 -0.00001 0.00008 -0.00014 -0.00004 1.96124 A8 1.90117 0.00000 -0.00001 -0.00015 -0.00016 1.90102 A9 1.84818 -0.00000 -0.00026 0.00009 -0.00017 1.84801 A10 1.98404 0.00001 0.00011 0.00016 0.00027 1.98431 A11 1.88855 0.00001 0.00015 -0.00008 0.00007 1.88862 A12 1.87356 -0.00001 -0.00013 0.00012 -0.00000 1.87356 A13 2.03840 -0.00001 -0.00038 0.00012 -0.00023 2.03816 A14 2.11549 0.00007 0.00012 0.00021 0.00033 2.11581 A15 2.12332 -0.00006 0.00024 -0.00034 -0.00010 2.12322 A16 2.08536 0.00001 0.00006 0.00000 0.00006 2.08542 A17 2.14085 0.00000 0.00013 -0.00008 0.00007 2.14092 A18 2.05460 -0.00001 -0.00020 0.00006 -0.00013 2.05446 A19 2.14178 -0.00001 0.00025 -0.00020 0.00007 2.14186 A20 2.04652 0.00001 -0.00036 0.00016 -0.00021 2.04631 A21 2.09475 -0.00000 0.00011 0.00004 0.00014 2.09489 A22 2.04586 0.00003 -0.00032 0.00015 -0.00014 2.04572 A23 2.07952 0.00001 0.00026 -0.00012 0.00012 2.07964 A24 2.15547 -0.00004 0.00003 0.00001 0.00001 2.15548 A25 2.11207 -0.00004 0.00012 -0.00012 0.00000 2.11207 A26 2.11908 -0.00001 0.00018 -0.00006 0.00012 2.11921 A27 2.05202 0.00005 -0.00031 0.00019 -0.00012 2.05190 A28 2.11615 -0.00002 0.00017 -0.00010 0.00007 2.11622 A29 2.08534 -0.00001 0.00020 -0.00009 0.00011 2.08544 A30 2.08133 0.00002 -0.00038 0.00021 -0.00017 2.08117 A31 2.10086 -0.00001 0.00008 -0.00006 0.00002 2.10088 A32 2.08628 0.00001 -0.00013 0.00011 -0.00002 2.08626 A33 2.09596 0.00000 0.00005 -0.00005 0.00000 2.09596 A34 2.08116 0.00001 -0.00017 0.00010 -0.00007 2.08110 A35 2.10058 -0.00001 0.00005 -0.00004 0.00001 2.10059 A36 2.10140 -0.00000 0.00012 -0.00006 0.00006 2.10146 A37 2.10244 0.00000 0.00011 -0.00008 0.00004 2.10248 A38 2.09636 0.00000 0.00006 -0.00002 0.00003 2.09639 A39 2.08438 -0.00000 -0.00017 0.00010 -0.00007 2.08431 A40 2.11352 -0.00003 0.00011 -0.00005 0.00006 2.11359 A41 2.09668 0.00001 0.00016 -0.00005 0.00011 2.09679 A42 2.07280 0.00002 -0.00028 0.00011 -0.00017 2.07263 A43 2.12140 0.00004 -0.00009 0.00020 0.00011 2.12150 A44 2.10106 -0.00002 0.00018 -0.00021 -0.00003 2.10103 A45 2.06026 -0.00002 -0.00008 -0.00000 -0.00008 2.06018 A46 2.10998 -0.00000 0.00004 -0.00001 0.00002 2.11000 A47 2.09334 0.00001 -0.00006 0.00008 0.00002 2.09336 A48 2.07966 -0.00001 0.00002 -0.00007 -0.00004 2.07962 A49 2.10057 0.00001 0.00001 0.00003 0.00004 2.10060 A50 2.08669 -0.00000 0.00000 -0.00000 -0.00000 2.08669 A51 2.09591 -0.00001 -0.00001 -0.00003 -0.00003 2.09588 A52 2.08405 -0.00001 -0.00001 -0.00003 -0.00004 2.08401 A53 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A54 2.09970 0.00001 0.00001 0.00003 0.00004 2.09974 A55 2.09995 0.00000 0.00002 -0.00001 0.00001 2.09996 A56 2.09597 0.00000 0.00002 -0.00000 0.00002 2.09599 A57 2.08717 -0.00000 -0.00004 0.00001 -0.00002 2.08715 A58 2.11147 0.00001 0.00003 0.00002 0.00006 2.11153 A59 2.07808 0.00000 0.00003 0.00000 0.00003 2.07811 A60 2.09317 -0.00002 -0.00007 -0.00003 -0.00009 2.09308 A61 2.18891 -0.00000 0.00008 -0.00007 0.00001 2.18892 A62 1.93794 0.00005 0.00000 0.00010 0.00010 1.93805 A63 2.15590 -0.00004 -0.00010 -0.00002 -0.00012 2.15578 A64 2.00891 0.00002 0.00008 -0.00006 0.00002 2.00893 A65 1.84178 0.00000 -0.00000 0.00001 0.00000 1.84178 A66 1.92689 0.00000 0.00005 -0.00005 -0.00000 1.92689 A67 1.92599 0.00001 0.00013 -0.00004 0.00008 1.92607 A68 1.93250 -0.00001 -0.00006 -0.00001 -0.00007 1.93243 A69 1.93297 -0.00000 -0.00003 0.00002 -0.00001 1.93297 A70 1.90339 -0.00000 -0.00008 0.00008 -0.00001 1.90339 A71 2.19939 -0.00003 -0.00012 0.00003 -0.00009 2.19931 A72 1.92061 0.00005 0.00034 -0.00026 0.00009 1.92070 A73 2.16302 -0.00002 -0.00024 0.00023 -0.00000 2.16302 A74 2.00568 -0.00002 0.00000 -0.00005 -0.00005 2.00563 A75 1.84250 0.00000 0.00009 -0.00009 0.00000 1.84250 A76 1.93049 0.00000 0.00011 -0.00011 0.00000 1.93049 A77 1.91516 -0.00002 0.00000 -0.00004 -0.00004 1.91512 A78 1.93298 0.00000 -0.00007 0.00007 -0.00000 1.93298 A79 1.93186 0.00000 -0.00002 0.00004 0.00001 1.93187 A80 1.91014 0.00001 -0.00011 0.00013 0.00002 1.91015 D1 -0.83243 -0.00001 -0.00025 -0.00018 -0.00044 -0.83287 D2 -3.04706 -0.00002 -0.00046 -0.00018 -0.00064 -3.04770 D3 1.22595 -0.00001 -0.00018 -0.00029 -0.00047 1.22547 D4 1.32228 -0.00002 -0.00049 0.00001 -0.00049 1.32179 D5 -0.89235 -0.00002 -0.00070 0.00001 -0.00069 -0.89304 D6 -2.90253 -0.00001 -0.00042 -0.00010 -0.00052 -2.90305 D7 -2.92596 0.00001 -0.00040 -0.00000 -0.00041 -2.92637 D8 1.14260 0.00000 -0.00061 -0.00000 -0.00061 1.14199 D9 -0.86758 0.00001 -0.00033 -0.00012 -0.00044 -0.86803 D10 0.61064 0.00003 -0.00025 0.00012 -0.00013 0.61051 D11 -2.60185 0.00003 -0.00075 0.00054 -0.00022 -2.60207 D12 -1.56150 0.00003 -0.00040 0.00008 -0.00031 -1.56181 D13 1.50919 0.00003 -0.00090 0.00051 -0.00040 1.50879 D14 2.66408 0.00002 -0.00053 0.00016 -0.00037 2.66372 D15 -0.54841 0.00002 -0.00103 0.00058 -0.00045 -0.54886 D16 -1.39666 0.00001 -0.00029 -0.00003 -0.00033 -1.39699 D17 1.76361 0.00002 -0.00026 -0.00009 -0.00036 1.76325 D18 0.76539 -0.00001 -0.00035 0.00004 -0.00030 0.76508 D19 -2.35753 -0.00000 -0.00032 -0.00003 -0.00034 -2.35787 D20 2.85755 -0.00002 -0.00008 -0.00014 -0.00022 2.85733 D21 -0.26536 -0.00001 -0.00006 -0.00020 -0.00026 -0.26562 D22 0.56345 0.00000 0.00028 0.00020 0.00048 0.56393 D23 -2.69359 0.00000 0.00033 0.00007 0.00040 -2.69319 D24 2.73292 0.00001 0.00043 0.00002 0.00044 2.73337 D25 -0.52412 0.00001 0.00048 -0.00011 0.00037 -0.52375 D26 -1.47088 0.00000 0.00045 0.00021 0.00066 -1.47022 D27 1.55526 0.00001 0.00050 0.00009 0.00059 1.55585 D28 1.24081 0.00000 0.00181 -0.00020 0.00161 1.24242 D29 -1.86981 0.00001 0.00208 -0.00024 0.00185 -1.86797 D30 -0.96075 0.00000 0.00162 -0.00002 0.00159 -0.95916 D31 2.21181 0.00001 0.00189 -0.00006 0.00182 2.21363 D32 -3.04867 -0.00001 0.00144 -0.00010 0.00134 -3.04733 D33 0.12389 0.00000 0.00171 -0.00014 0.00157 0.12546 D34 3.03141 0.00001 0.00000 -0.00025 -0.00024 3.03117 D35 -0.03441 0.00001 -0.00008 -0.00005 -0.00012 -0.03453 D36 0.00583 -0.00000 -0.00004 -0.00016 -0.00020 0.00563 D37 -3.05999 0.00000 -0.00012 0.00004 -0.00008 -3.06007 D38 -0.62400 0.00002 0.00090 0.00039 0.00129 -0.62271 D39 2.55101 0.00002 0.00076 0.00069 0.00145 2.55247 D40 2.39649 0.00002 0.00093 0.00029 0.00121 2.39770 D41 -0.71168 0.00003 0.00079 0.00059 0.00137 -0.71031 D42 -0.23223 -0.00001 -0.00033 -0.00010 -0.00043 -0.23267 D43 2.92682 -0.00001 -0.00019 -0.00051 -0.00070 2.92612 D44 2.98387 -0.00001 -0.00042 0.00010 -0.00032 2.98355 D45 -0.14027 -0.00000 -0.00027 -0.00031 -0.00059 -0.14085 D46 -0.09330 -0.00002 0.00044 0.00008 0.00052 -0.09278 D47 3.12256 -0.00002 0.00096 -0.00035 0.00060 3.12316 D48 3.03037 -0.00002 0.00028 0.00051 0.00078 3.03116 D49 -0.03696 -0.00002 0.00080 0.00007 0.00087 -0.03609 D50 2.76599 -0.00002 0.00668 -0.00001 0.00667 2.77266 D51 -0.37038 -0.00001 0.00703 -0.00048 0.00656 -0.36382 D52 -0.45122 -0.00002 0.00613 0.00044 0.00657 -0.44465 D53 2.69560 -0.00001 0.00648 -0.00002 0.00646 2.70206 D54 3.12590 -0.00000 0.00032 -0.00004 0.00028 3.12618 D55 -0.04522 -0.00001 0.00046 0.00046 0.00091 -0.04431 D56 -0.02072 -0.00001 -0.00002 0.00041 0.00039 -0.02033 D57 3.09134 -0.00002 0.00012 0.00090 0.00102 3.09236 D58 -3.12452 0.00000 -0.00036 0.00009 -0.00027 -3.12479 D59 -0.00348 0.00001 -0.00041 0.00037 -0.00004 -0.00352 D60 0.02212 0.00001 -0.00002 -0.00035 -0.00038 0.02174 D61 -3.14002 0.00002 -0.00007 -0.00008 -0.00015 -3.14017 D62 0.00763 0.00001 0.00007 -0.00021 -0.00014 0.00749 D63 3.13566 -0.00000 0.00006 0.00007 0.00013 3.13580 D64 -3.10450 0.00001 -0.00007 -0.00070 -0.00077 -3.10528 D65 0.02353 0.00000 -0.00008 -0.00042 -0.00050 0.02303 D66 0.00475 0.00000 -0.00007 -0.00006 -0.00014 0.00461 D67 3.13644 -0.00001 -0.00012 0.00018 0.00006 3.13650 D68 -3.12321 0.00001 -0.00007 -0.00034 -0.00041 -3.12362 D69 0.00848 0.00000 -0.00012 -0.00010 -0.00022 0.00826 D70 -0.00333 -0.00000 0.00004 0.00011 0.00015 -0.00318 D71 3.13892 -0.00001 -0.00005 0.00011 0.00006 3.13898 D72 -3.13502 0.00000 0.00009 -0.00013 -0.00004 -3.13506 D73 0.00723 0.00000 -0.00000 -0.00013 -0.00013 0.00710 D74 -0.01049 -0.00000 0.00001 0.00010 0.00011 -0.01038 D75 -3.13181 -0.00001 0.00005 -0.00017 -0.00012 -3.13193 D76 3.13045 -0.00000 0.00010 0.00010 0.00020 3.13065 D77 0.00913 -0.00000 0.00014 -0.00017 -0.00003 0.00910 D78 -3.09466 0.00000 -0.00010 0.00025 0.00015 -3.09451 D79 0.02527 -0.00000 -0.00013 0.00014 0.00000 0.02527 D80 0.01427 -0.00000 0.00004 -0.00005 -0.00001 0.01427 D81 3.13420 -0.00001 0.00001 -0.00016 -0.00015 3.13404 D82 3.09664 -0.00000 0.00014 -0.00029 -0.00015 3.09649 D83 -0.07758 -0.00001 0.00004 -0.00037 -0.00033 -0.07791 D84 -0.01268 0.00000 0.00000 -0.00000 0.00000 -0.01268 D85 3.09627 -0.00000 -0.00009 -0.00008 -0.00017 3.09610 D86 -0.00703 0.00000 -0.00006 0.00008 0.00001 -0.00702 D87 3.12908 0.00000 -0.00006 0.00007 0.00001 3.12909 D88 -3.12712 0.00001 -0.00003 0.00019 0.00016 -3.12696 D89 0.00899 0.00000 -0.00002 0.00018 0.00015 0.00914 D90 -0.00219 -0.00000 0.00004 -0.00006 -0.00002 -0.00221 D91 -3.13559 -0.00000 0.00008 -0.00009 -0.00001 -3.13560 D92 -3.13827 0.00000 0.00003 -0.00005 -0.00001 -3.13829 D93 0.01151 0.00000 0.00007 -0.00008 -0.00000 0.01151 D94 0.00378 0.00000 0.00001 0.00001 0.00001 0.00379 D95 -3.12365 -0.00000 0.00014 -0.00012 0.00002 -3.12363 D96 3.13718 0.00000 -0.00004 0.00004 0.00000 3.13718 D97 0.00975 -0.00000 0.00009 -0.00008 0.00001 0.00976 D98 0.00383 0.00000 -0.00003 0.00002 -0.00001 0.00383 D99 -3.10485 0.00000 0.00007 0.00010 0.00017 -3.10468 D100 3.13133 0.00000 -0.00016 0.00014 -0.00001 3.13132 D101 0.02265 0.00001 -0.00006 0.00022 0.00016 0.02282 D102 3.10964 0.00001 -0.00045 0.00062 0.00017 3.10981 D103 -0.00168 0.00002 -0.00019 0.00058 0.00039 -0.00128 D104 -3.13186 -0.00001 -0.00058 -0.00062 -0.00120 -3.13307 D105 -1.04302 -0.00002 -0.00062 -0.00066 -0.00128 -1.04430 D106 1.06239 -0.00001 -0.00061 -0.00062 -0.00124 1.06115 D107 -3.03975 -0.00000 -0.00038 0.00026 -0.00012 -3.03987 D108 0.12005 0.00000 -0.00035 0.00020 -0.00015 0.11990 D109 -3.10543 -0.00001 -0.00043 -0.00017 -0.00060 -3.10603 D110 -1.01366 -0.00000 -0.00040 -0.00020 -0.00060 -1.01426 D111 1.09543 -0.00000 -0.00046 -0.00014 -0.00060 1.09483 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.017991 0.001800 NO RMS Displacement 0.004028 0.001200 NO Predicted change in Energy=-1.186411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081311 -0.262269 -0.170235 2 6 0 0.014604 0.086163 1.352978 3 6 0 1.349261 -0.142951 2.060990 4 6 0 2.469654 0.064396 1.331594 5 1 0 3.440369 0.015553 1.816963 6 6 0 2.433680 0.443178 -0.067340 7 6 0 1.309592 0.364763 -0.818145 8 6 0 1.247945 0.766643 -2.236593 9 6 0 2.144590 1.719857 -2.761153 10 6 0 2.102689 2.088982 -4.101876 11 6 0 1.156670 1.523690 -4.961117 12 6 0 0.251522 0.589431 -4.457877 13 6 0 0.291043 0.219637 -3.114017 14 1 0 -0.420641 -0.516716 -2.753904 15 1 0 -0.491826 0.142618 -5.112967 16 1 0 1.121126 1.815669 -6.007073 17 1 0 2.803807 2.830784 -4.475548 18 1 0 2.864721 2.195545 -2.102295 19 1 0 3.362759 0.786138 -0.513748 20 6 0 1.408861 -0.428781 3.509234 21 6 0 0.514112 0.170435 4.415729 22 6 0 0.617919 -0.065613 5.785601 23 6 0 1.611172 -0.911282 6.282451 24 6 0 2.499358 -1.521654 5.394338 25 6 0 2.398320 -1.285452 4.025243 26 1 0 3.070265 -1.790081 3.337405 27 1 0 3.266417 -2.195260 5.767507 28 1 0 1.687589 -1.098892 7.350023 29 1 0 -0.077380 0.417683 6.467232 30 1 0 -0.257658 0.842887 4.051502 31 6 0 -1.151265 -0.669999 1.982841 32 8 0 -1.189027 -1.864046 2.178841 33 8 0 -2.175525 0.166361 2.267406 34 6 0 -3.340541 -0.464231 2.828834 35 1 0 -4.060066 0.339570 2.986488 36 1 0 -3.740031 -1.210781 2.137766 37 1 0 -3.090563 -0.951286 3.774867 38 1 0 -0.222949 1.158106 1.406261 39 6 0 0.071347 -1.783600 -0.413279 40 8 0 1.019196 -2.524522 -0.313520 41 8 0 -1.167538 -2.186392 -0.785302 42 6 0 -1.329107 -3.609899 -0.912505 43 1 0 -2.355690 -3.759033 -1.249049 44 1 0 -0.620629 -4.013963 -1.639838 45 1 0 -1.167409 -4.087559 0.056879 46 1 0 -0.830166 0.139403 -0.619516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563980 0.000000 3 C 2.569105 1.528097 0.000000 4 C 2.840138 2.455240 1.352883 0.000000 5 H 3.912724 3.457763 2.111257 1.086396 0.000000 6 C 2.458024 2.827842 2.459533 1.449754 2.178734 7 C 1.523690 2.543302 2.923827 2.461166 3.406751 8 C 2.586412 3.856060 4.393955 3.836363 4.669279 9 C 3.859896 4.912420 5.230264 4.426827 5.053993 10 C 5.007210 6.174692 6.597735 5.810010 6.412578 11 C 5.224806 6.575606 7.219748 6.591788 7.309728 12 C 4.374727 5.837418 6.651093 6.222037 7.061989 13 C 2.990330 4.477531 5.294525 4.953171 5.854440 14 H 2.644247 4.173653 5.143486 5.038133 6.006957 15 H 4.992296 6.485994 7.411937 7.092873 7.968829 16 H 6.282334 7.641069 8.305533 7.664301 8.356725 17 H 5.959420 7.020279 7.327014 6.441076 6.922892 18 H 4.185819 4.950916 5.009803 4.060722 4.521540 19 H 3.461945 3.896764 3.398037 2.173438 2.456021 20 C 3.915177 2.618885 1.477384 2.471967 2.681089 21 C 4.626620 3.104360 2.518031 3.653393 3.916701 22 C 5.983194 4.476067 3.796521 4.825351 4.870616 23 C 6.663246 5.276706 4.298798 5.118586 4.913813 24 C 6.196569 5.009158 3.786126 4.361459 4.005760 25 C 4.900763 3.834636 2.502824 3.013789 2.766763 26 H 4.855059 4.098207 2.702615 2.796980 2.389358 27 H 7.009860 5.938622 4.650347 5.041646 4.530425 28 H 7.735266 6.337805 5.385365 6.179511 5.910074 29 H 6.674090 5.125813 4.665253 5.743429 5.844764 30 H 4.377137 2.815810 2.741569 3.929654 4.399210 31 C 2.514205 1.525700 2.556661 3.751602 4.645492 32 O 3.114099 2.436000 3.069033 4.221690 5.009506 33 O 3.349496 2.374716 3.544347 4.739602 5.635947 34 C 4.554588 3.706492 4.763092 6.023250 6.872759 35 H 5.241956 4.397215 5.509100 6.741783 7.597979 36 H 4.563901 4.049104 5.200677 6.390319 7.291430 37 H 5.108753 4.072335 4.827299 6.157695 6.886308 38 H 2.143683 1.099242 2.143190 2.907213 3.859275 39 C 1.540656 2.572722 3.232151 3.494503 4.422809 40 O 2.453151 3.256086 3.379219 3.393041 4.105242 41 O 2.374907 3.336797 4.314083 4.772470 5.731767 42 C 3.707678 4.538596 5.294814 5.741691 6.583449 43 H 4.396610 5.212905 6.144841 6.675498 7.565859 44 H 4.089946 5.115809 5.706253 5.917116 6.684173 45 H 4.030351 4.527360 5.090189 5.664968 6.415999 46 H 1.092696 2.146440 3.466228 3.834224 4.918255 6 7 8 9 10 6 C 0.000000 7 C 1.354042 0.000000 8 C 2.493241 1.475568 0.000000 9 C 2.995014 2.511729 1.409876 0.000000 10 C 4.369864 3.792734 2.440994 1.391240 0.000000 11 C 5.171780 4.304732 2.829219 2.419567 1.397426 12 C 4.905101 3.797057 2.440977 2.782164 2.408777 13 C 3.731368 2.515857 1.408812 2.410562 2.784310 14 H 4.035613 2.741874 2.167672 3.403339 3.869611 15 H 5.840144 4.662613 3.419027 3.869031 3.397373 16 H 6.235941 5.391255 3.915745 3.404799 2.160541 17 H 5.026923 4.657310 3.419694 2.146597 1.086953 18 H 2.719858 2.723827 2.161889 1.085801 2.142516 19 H 1.086319 2.117950 2.727822 2.721507 4.019931 20 C 3.821315 4.400656 5.871069 6.669010 8.046709 21 C 4.884367 5.297545 6.719178 7.521091 8.874345 22 C 6.149210 6.653803 8.089820 8.863726 10.227856 23 C 6.544534 7.220644 8.690309 9.433673 10.820232 24 C 5.804722 6.600685 8.064331 8.783239 10.167208 25 C 4.442820 5.231343 6.689174 7.426401 8.804787 26 H 4.121283 5.001191 6.397432 7.097108 8.445487 27 H 6.457573 7.331691 8.769989 9.451173 10.821909 28 H 7.612615 8.306872 9.776334 10.506668 11.894572 29 H 7.000479 7.416414 8.811062 9.581017 10.920256 30 H 4.936388 5.137931 6.466281 7.276822 8.579136 31 C 4.277177 3.869376 5.061993 6.251364 7.431284 32 O 4.846919 4.493619 5.688182 6.954201 8.118451 33 O 5.174209 4.658973 5.689156 6.809049 7.909953 34 C 6.523254 5.967530 6.944624 8.130489 9.175097 35 H 7.176721 6.580963 7.459084 8.569615 9.554313 36 H 6.761123 6.059574 6.922797 8.198585 9.162912 37 H 6.871998 6.495314 7.609966 8.789846 9.912426 38 H 3.120945 2.815325 3.948057 4.825779 6.051008 39 C 3.264787 2.512495 3.348522 4.699474 5.720926 40 O 3.296758 2.947362 3.818678 5.027143 6.067126 41 O 4.516512 3.556072 4.081816 5.489349 6.322411 42 C 5.594668 4.771748 5.248669 6.624980 7.377436 43 H 6.480207 5.534047 5.868831 7.249635 7.887652 44 H 5.627402 4.855324 5.167386 6.463781 7.122081 45 H 5.788856 5.169563 5.887039 7.255117 8.132555 46 H 3.324135 2.160742 2.706828 3.991694 4.952710 11 12 13 14 15 11 C 0.000000 12 C 1.394770 0.000000 13 C 2.421083 1.394370 0.000000 14 H 3.394548 2.139834 1.085537 0.000000 15 H 2.155912 1.086900 2.148166 2.450504 0.000000 16 H 1.086527 2.158675 3.406777 4.289543 2.490008 17 H 2.158085 3.396783 3.871155 4.956499 4.300434 18 H 3.397306 3.867451 3.398767 4.309821 4.954298 19 H 5.018954 5.027390 4.064206 4.585831 6.035294 20 C 8.696125 8.114866 6.748142 6.525466 8.847681 21 C 9.495758 8.887373 7.533211 7.262890 9.581688 22 C 10.876952 10.270938 8.910187 8.614247 10.956902 23 C 11.513187 10.929567 9.555906 9.270364 11.635672 24 C 10.877149 10.323545 8.961074 8.713790 11.050812 25 C 9.496717 8.949148 7.594403 7.382028 9.690161 26 H 9.138292 8.624025 7.306428 7.135259 9.371905 27 H 11.549241 11.018283 9.672954 9.435377 11.746267 28 H 12.598570 12.014126 10.638844 10.337935 12.712880 29 H 11.547869 10.931408 9.590375 9.274711 11.590877 30 H 9.148285 8.528366 7.213472 6.941803 9.194167 31 C 7.639201 6.710948 5.371189 4.795212 7.172566 32 O 8.243667 7.220856 5.877644 5.170850 7.594950 33 O 8.074491 7.162331 5.920010 5.362813 7.570028 34 C 9.211953 8.192025 6.998111 6.300439 8.459057 35 H 9.580234 8.606438 7.494177 6.850601 8.852813 36 H 9.047052 7.916802 6.773247 5.952185 8.059507 37 H 10.024067 9.017839 7.762928 7.066979 9.324359 38 H 6.525373 5.910721 4.645194 4.488995 6.603321 39 C 5.727034 4.692815 3.369750 2.706580 5.110240 40 O 6.164987 5.240393 3.987906 3.472735 5.694868 41 O 6.050130 4.817337 3.652307 2.687204 4.960803 42 C 6.994575 5.718603 4.704985 3.712660 5.694410 43 H 7.350054 6.000273 5.129631 4.064680 5.798857 44 H 6.697409 5.467470 4.574682 3.675850 5.418154 45 H 7.878308 6.653618 5.543790 4.605332 6.714025 46 H 4.971244 4.013177 2.736072 2.270202 4.506173 16 17 18 19 20 16 H 0.000000 17 H 2.491474 0.000000 18 H 4.293218 2.457554 0.000000 19 H 6.021750 4.493202 2.181273 0.000000 20 C 9.781638 8.736555 6.363637 4.634450 0.000000 21 C 10.569298 9.559026 7.218800 5.726572 1.407611 22 C 11.952389 10.883860 8.507636 6.923975 2.437074 23 C 12.597968 11.452509 9.029270 7.220637 2.822139 24 C 11.959491 10.791249 8.375593 6.401315 2.436631 25 C 10.578069 9.453638 7.062691 5.081739 1.406833 26 H 10.203913 9.081059 6.746688 4.642611 2.154745 27 H 12.622621 11.419076 9.020771 6.953573 3.416249 28 H 13.683112 12.511292 10.078952 8.258234 3.908759 29 H 12.609483 11.570165 9.233284 7.791302 3.416894 30 H 10.199131 9.275499 7.031938 5.826847 2.165290 31 C 8.670700 8.343193 6.405297 5.360010 2.990369 32 O 9.267487 9.070009 7.158302 5.915427 3.252531 33 O 9.058429 8.795472 6.972515 6.228285 3.839812 34 C 10.157641 10.097729 8.360366 7.594110 4.798023 35 H 10.483690 10.440348 8.791645 8.218844 5.547323 36 H 9.956337 10.143569 8.555929 7.840143 5.385493 37 H 11.003669 10.822061 8.939183 7.940795 4.537443 38 H 7.562833 6.823106 4.787479 4.084372 3.098954 39 C 6.734041 6.727623 5.146777 4.176966 4.360113 40 O 7.159902 7.013317 5.374450 4.061139 4.376919 41 O 6.965728 7.386579 6.098767 5.425244 5.307549 42 C 7.835500 8.441484 7.259957 6.441876 6.096537 43 H 8.111988 8.969749 7.964781 7.341656 6.921249 44 H 7.489397 8.162020 7.135792 6.338488 6.594338 45 H 8.766814 9.174799 7.771584 6.678395 5.651777 46 H 5.970191 5.942919 4.480910 4.243828 4.731031 21 22 23 24 25 21 C 0.000000 22 C 1.393931 0.000000 23 C 2.420392 1.395911 0.000000 24 C 2.786043 2.411007 1.396486 0.000000 25 C 2.412950 2.785085 2.419627 1.392989 0.000000 26 H 3.397105 3.870589 3.402137 2.151502 1.085947 27 H 3.872854 3.398568 2.157221 1.086913 2.148680 28 H 3.405630 2.158535 1.086622 2.159260 3.405012 29 H 2.149339 1.087031 2.156734 3.398780 3.872089 30 H 1.086501 2.144553 3.398053 3.872389 3.403636 31 C 3.065739 4.237485 5.116241 5.068597 4.141225 32 O 3.470369 4.416801 5.058506 4.905184 4.075909 33 O 3.442304 4.498315 5.623253 5.872105 5.110559 34 C 4.216562 4.956892 6.053659 6.465630 5.919488 35 H 4.795252 5.466512 6.677645 7.231040 6.740212 36 H 5.019423 5.797399 6.775211 7.044989 6.422422 37 H 3.829184 4.310488 5.328779 5.847668 5.504743 38 H 3.252023 4.624194 5.605675 5.522393 4.438592 39 C 5.228156 6.455721 6.925662 6.300179 5.036212 40 O 5.466598 6.588364 6.816143 5.981326 4.718278 41 O 5.952589 7.131784 7.700667 7.216367 6.055443 42 C 6.788112 7.824162 8.227708 7.667736 6.608943 43 H 7.467677 8.483514 8.976033 8.527130 7.519134 44 H 7.447598 8.500624 8.796034 8.088606 6.975096 45 H 6.321202 7.223690 7.521103 6.965451 6.026122 46 H 5.211692 6.569970 7.396027 7.071865 5.833277 26 27 28 29 30 26 H 0.000000 27 H 2.471445 0.000000 28 H 4.300074 2.489795 0.000000 29 H 4.957591 4.300938 2.488862 0.000000 30 H 4.303200 4.959246 4.293568 2.459481 0.000000 31 C 4.572827 6.013820 6.086845 4.737725 2.714169 32 O 4.414670 5.730550 5.966699 4.983206 3.420788 33 O 5.700077 6.887865 6.508264 4.701479 2.705346 34 C 6.566198 7.435332 6.791615 4.966280 3.564778 35 H 7.449844 8.236309 7.358338 5.289940 3.980689 36 H 6.939370 7.952015 7.525902 5.900100 4.472903 37 H 6.233037 6.777115 5.969444 4.266401 3.364659 38 H 4.823524 6.514692 6.638712 5.116917 2.664183 39 C 4.802206 6.969939 7.959266 7.225593 5.190467 40 O 4.251534 6.491325 7.823622 7.472459 5.658906 41 O 5.925601 7.911975 8.690105 7.782603 5.779195 42 C 6.381845 8.230590 9.147403 8.499927 6.754012 43 H 7.372470 9.126091 9.867548 9.065134 7.326339 44 H 6.583410 8.560698 9.728469 9.255225 7.490800 45 H 5.830792 7.473344 8.382905 7.910625 6.410457 46 H 5.881623 7.938936 8.449024 7.132048 4.758262 31 32 33 34 35 31 C 0.000000 32 O 1.210616 0.000000 33 O 1.352621 2.259109 0.000000 34 C 2.356050 2.647826 1.438788 0.000000 35 H 3.238465 3.708245 2.024493 1.090260 0.000000 36 H 2.649180 2.633640 2.088302 1.092934 1.796202 37 H 2.655439 2.645046 2.087790 1.093019 1.796604 38 H 2.129832 3.265516 2.353228 3.791447 4.229726 39 C 2.911405 2.883419 4.004604 4.888048 5.756287 40 O 3.663800 3.394752 4.910017 5.755562 6.700147 41 O 3.156316 2.981697 3.983781 4.555190 5.382713 42 C 4.130094 3.553034 5.008832 5.285708 6.185353 43 H 4.630107 4.086871 5.273200 5.334302 6.135407 44 H 4.958576 4.418996 5.929533 6.321989 7.223978 45 H 3.922921 3.073630 4.898833 5.053191 6.045622 46 H 2.744175 3.460259 3.185127 4.307838 4.845160 36 37 38 39 40 36 H 0.000000 37 H 1.780238 0.000000 38 H 4.303091 4.275868 0.000000 39 C 4.621964 5.313285 3.471451 0.000000 40 O 5.512255 6.006671 4.249979 1.207201 0.000000 41 O 4.014208 5.100849 4.108633 1.354799 2.262458 42 C 4.568640 5.669428 5.416100 2.354966 2.655439 43 H 4.458756 5.802001 5.981431 3.239036 3.713366 44 H 5.644359 6.693250 6.015577 2.637763 2.581972 45 H 4.384555 5.230504 5.498167 2.657780 2.713213 46 H 4.230001 5.060593 2.347390 2.133823 3.257341 41 42 43 44 45 41 O 0.000000 42 C 1.438283 0.000000 43 H 2.024837 1.090585 0.000000 44 H 2.090300 1.092804 1.796703 0.000000 45 H 2.079352 1.092709 1.795937 1.784162 0.000000 46 H 2.355977 3.793686 4.233360 4.281987 4.294002 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879301 0.372252 -0.203258 2 6 0 0.559034 0.083612 -0.745394 3 6 0 1.231281 -1.081022 -0.019590 4 6 0 0.423438 -2.073454 0.419459 5 1 0 0.862345 -2.969939 0.848330 6 6 0 -1.017177 -2.037602 0.260937 7 6 0 -1.686928 -0.914996 -0.092079 8 6 0 -3.149593 -0.864435 -0.280110 9 6 0 -3.878017 -2.021150 -0.625308 10 6 0 -5.259416 -1.982983 -0.786029 11 6 0 -5.957712 -0.784589 -0.615634 12 6 0 -5.253206 0.373756 -0.288085 13 6 0 -3.868491 0.337603 -0.128311 14 1 0 -3.349203 1.253616 0.135603 15 1 0 -5.781709 1.314087 -0.154617 16 1 0 -7.035976 -0.754098 -0.745855 17 1 0 -5.792489 -2.890422 -1.057791 18 1 0 -3.349828 -2.954459 -0.795349 19 1 0 -1.561778 -2.957512 0.453979 20 6 0 2.702684 -1.185841 0.061956 21 6 0 3.530203 -0.778735 -1.001456 22 6 0 4.913586 -0.935274 -0.932255 23 6 0 5.504457 -1.493726 0.202457 24 6 0 4.697306 -1.892298 1.270081 25 6 0 3.314526 -1.738373 1.201929 26 1 0 2.695838 -2.018583 2.049271 27 1 0 5.146917 -2.313001 2.165760 28 1 0 6.583425 -1.610112 0.257496 29 1 0 5.531095 -0.624029 -1.770971 30 1 0 3.089813 -0.354467 -1.899531 31 6 0 1.368886 1.376204 -0.712137 32 8 0 1.775790 1.923613 0.288045 33 8 0 1.549191 1.868559 -1.958997 34 6 0 2.269399 3.112317 -2.025895 35 1 0 2.316057 3.365926 -3.085221 36 1 0 1.742272 3.888463 -1.465324 37 1 0 3.273813 2.992805 -1.611698 38 1 0 0.432149 -0.196592 -1.800723 39 6 0 -0.847029 1.097600 1.155583 40 8 0 -0.662890 0.581675 2.231337 41 8 0 -1.081241 2.420598 0.981513 42 6 0 -0.945203 3.221317 2.168526 43 1 0 -1.199915 4.237860 1.866636 44 1 0 -1.622363 2.868403 2.950272 45 1 0 0.084750 3.172662 2.530245 46 1 0 -1.348369 1.052743 -0.918025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3531830 0.1305660 0.1138112 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.5294977956 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.42D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000649 -0.000045 -0.000026 Ang= -0.07 deg. 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) = -1151.27294597 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002434 -0.000016176 0.000001294 2 6 0.000009273 0.000012365 -0.000017530 3 6 -0.000023934 0.000002505 0.000022587 4 6 0.000013932 0.000003956 0.000002854 5 1 -0.000002750 -0.000005615 -0.000009792 6 6 0.000016534 -0.000031816 0.000001389 7 6 -0.000015656 0.000024119 -0.000007716 8 6 0.000009648 0.000012533 -0.000022562 9 6 -0.000008371 0.000024208 -0.000031126 10 6 0.000032188 -0.000020299 0.000035424 11 6 -0.000021806 -0.000022298 -0.000002022 12 6 0.000018274 0.000013232 -0.000017419 13 6 0.000001071 0.000000919 0.000048992 14 1 -0.000002809 -0.000023119 0.000014652 15 1 0.000002498 0.000000253 0.000001063 16 1 -0.000004157 0.000006216 0.000001794 17 1 -0.000007272 0.000004088 0.000000117 18 1 -0.000036349 0.000049739 0.000007399 19 1 0.000013868 -0.000051067 -0.000005180 20 6 0.000003213 0.000005701 -0.000005689 21 6 -0.000005464 -0.000022941 0.000006048 22 6 0.000005625 0.000000562 -0.000009493 23 6 0.000001977 -0.000000996 0.000000485 24 6 -0.000003441 0.000000074 -0.000005034 25 6 0.000012018 0.000017576 0.000008087 26 1 -0.000003935 -0.000007745 0.000005765 27 1 0.000001615 0.000002448 -0.000001504 28 1 -0.000000407 0.000000748 -0.000001270 29 1 -0.000000633 -0.000002728 -0.000000635 30 1 0.000001486 0.000003823 0.000002400 31 6 0.000006663 0.000005886 0.000011230 32 8 0.000001085 -0.000002229 -0.000009416 33 8 -0.000001402 0.000007783 -0.000017952 34 6 -0.000004217 -0.000008143 0.000014342 35 1 0.000003810 -0.000000124 0.000001207 36 1 -0.000004555 0.000005312 -0.000000722 37 1 0.000002031 -0.000002853 -0.000006160 38 1 0.000000825 0.000000064 -0.000001798 39 6 0.000020781 0.000013892 0.000031500 40 8 -0.000017826 0.000002869 -0.000005314 41 8 -0.000005008 -0.000005176 0.000004686 42 6 -0.000004314 -0.000023916 -0.000008384 43 1 0.000001787 -0.000001038 0.000002787 44 1 -0.000002640 0.000002950 0.000000088 45 1 0.000000067 0.000005931 -0.000002632 46 1 -0.000005758 0.000018529 -0.000036837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051067 RMS 0.000014342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096722 RMS 0.000017128 Search for a local minimum. Step number 23 out of a maximum of 249 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 15 16 17 18 19 20 21 22 23 DE= 1.14D-06 DEPred=-1.19D-06 R=-9.64D-01 Trust test=-9.64D-01 RLast= 1.47D-02 DXMaxT set to 2.52D-01 ITU= -1 1 -1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 0 0 1 0 ITU= 1 1 0 Eigenvalues --- 0.00136 0.00471 0.00649 0.00681 0.01057 Eigenvalues --- 0.01381 0.01523 0.01605 0.01772 0.01837 Eigenvalues --- 0.02136 0.02204 0.02460 0.02625 0.02673 Eigenvalues --- 0.02709 0.02717 0.02746 0.02763 0.02776 Eigenvalues --- 0.02792 0.02806 0.02825 0.02829 0.02867 Eigenvalues --- 0.02871 0.02874 0.02879 0.02889 0.02890 Eigenvalues --- 0.02903 0.02907 0.02949 0.03623 0.04348 Eigenvalues --- 0.04703 0.04926 0.05509 0.05844 0.06270 Eigenvalues --- 0.06726 0.10299 0.10350 0.10752 0.10781 Eigenvalues --- 0.12601 0.15517 0.15652 0.15832 0.15874 Eigenvalues --- 0.15972 0.15987 0.15992 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16010 0.16020 Eigenvalues --- 0.16058 0.16108 0.16122 0.16192 0.17288 Eigenvalues --- 0.20365 0.20605 0.21930 0.21995 0.22007 Eigenvalues --- 0.22021 0.22633 0.23022 0.23659 0.24612 Eigenvalues --- 0.24765 0.24903 0.24957 0.25006 0.25104 Eigenvalues --- 0.25406 0.26407 0.27107 0.27675 0.28804 Eigenvalues --- 0.29205 0.29978 0.31436 0.31770 0.31922 Eigenvalues --- 0.31945 0.32019 0.32037 0.32074 0.32187 Eigenvalues --- 0.32927 0.33120 0.33130 0.33164 0.33190 Eigenvalues --- 0.33228 0.33542 0.33601 0.33655 0.33676 Eigenvalues --- 0.33740 0.34170 0.37309 0.39446 0.43672 Eigenvalues --- 0.44847 0.47817 0.48910 0.49977 0.50116 Eigenvalues --- 0.51046 0.51648 0.52117 0.52431 0.52641 Eigenvalues --- 0.54089 0.54861 0.55475 0.55900 0.56332 Eigenvalues --- 0.56512 0.56693 0.57307 0.57498 0.59879 Eigenvalues --- 0.99066 0.99243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.51231516D-06. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.20002 0.79998 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00601281 RMS(Int)= 0.00001315 Iteration 2 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95549 -0.00001 -0.00008 -0.00002 -0.00011 2.95539 R2 2.87936 -0.00002 0.00001 -0.00007 -0.00006 2.87929 R3 2.91142 0.00000 0.00007 0.00010 0.00017 2.91158 R4 2.06490 0.00003 0.00001 0.00003 0.00004 2.06494 R5 2.88769 0.00001 -0.00001 0.00020 0.00019 2.88788 R6 2.88315 -0.00001 -0.00003 0.00005 0.00001 2.88317 R7 2.07727 -0.00000 0.00003 -0.00001 0.00001 2.07728 R8 2.55658 0.00001 -0.00002 0.00003 0.00001 2.55659 R9 2.79185 0.00000 0.00004 -0.00009 -0.00004 2.79181 R10 2.05299 -0.00001 -0.00000 0.00000 -0.00000 2.05299 R11 2.73964 -0.00000 0.00004 -0.00000 0.00004 2.73967 R12 2.55877 0.00002 -0.00002 -0.00000 -0.00002 2.55875 R13 2.05285 -0.00000 0.00001 0.00003 0.00004 2.05289 R14 2.78842 -0.00002 -0.00013 -0.00010 -0.00023 2.78819 R15 2.66428 0.00001 -0.00005 -0.00010 -0.00015 2.66413 R16 2.66227 -0.00003 0.00003 -0.00011 -0.00008 2.66219 R17 2.62906 -0.00003 0.00006 -0.00000 0.00006 2.62912 R18 2.05187 0.00000 0.00001 0.00005 0.00006 2.05193 R19 2.64075 0.00002 -0.00003 -0.00003 -0.00006 2.64069 R20 2.05404 -0.00000 -0.00000 0.00000 0.00000 2.05404 R21 2.63573 -0.00002 0.00006 0.00001 0.00007 2.63580 R22 2.05324 0.00000 0.00000 0.00001 0.00001 2.05325 R23 2.63498 0.00001 -0.00002 -0.00003 -0.00006 2.63492 R24 2.05394 -0.00000 -0.00000 -0.00000 -0.00000 2.05394 R25 2.05137 0.00002 0.00002 0.00005 0.00007 2.05144 R26 2.66000 -0.00000 -0.00005 0.00000 -0.00005 2.65995 R27 2.65853 0.00000 -0.00001 -0.00002 -0.00003 2.65850 R28 2.63415 -0.00001 0.00004 -0.00004 -0.00000 2.63415 R29 2.05319 0.00000 0.00002 -0.00001 0.00001 2.05320 R30 2.63789 -0.00000 -0.00001 -0.00002 -0.00004 2.63785 R31 2.05419 -0.00000 -0.00000 0.00000 -0.00000 2.05419 R32 2.63898 -0.00001 0.00002 -0.00003 -0.00001 2.63896 R33 2.05342 -0.00000 0.00000 0.00000 0.00000 2.05342 R34 2.63237 -0.00001 0.00002 -0.00004 -0.00002 2.63235 R35 2.05397 -0.00000 -0.00000 -0.00000 -0.00000 2.05397 R36 2.05214 -0.00000 -0.00001 0.00001 0.00001 2.05215 R37 2.28773 0.00000 0.00004 -0.00004 0.00000 2.28773 R38 2.55608 0.00000 -0.00007 0.00003 -0.00004 2.55604 R39 2.71891 0.00001 -0.00004 0.00007 0.00003 2.71894 R40 2.06029 -0.00000 0.00000 -0.00001 -0.00001 2.06029 R41 2.06535 -0.00000 -0.00001 0.00002 0.00000 2.06535 R42 2.06551 -0.00000 0.00001 -0.00002 -0.00000 2.06550 R43 2.28128 -0.00002 -0.00002 -0.00001 -0.00003 2.28125 R44 2.56020 0.00002 0.00004 0.00002 0.00006 2.56025 R45 2.71796 0.00002 0.00001 -0.00001 -0.00000 2.71796 R46 2.06091 -0.00000 -0.00000 0.00001 0.00000 2.06091 R47 2.06510 -0.00000 -0.00000 0.00001 0.00000 2.06510 R48 2.06492 -0.00000 0.00001 -0.00001 -0.00001 2.06491 A1 1.93568 -0.00001 0.00002 -0.00057 -0.00055 1.93513 A2 1.95342 -0.00001 -0.00020 -0.00010 -0.00030 1.95313 A3 1.85769 0.00001 0.00019 0.00054 0.00072 1.85841 A4 1.92250 0.00003 0.00013 0.00004 0.00017 1.92267 A5 1.92444 -0.00002 -0.00009 0.00002 -0.00007 1.92437 A6 1.86788 0.00000 -0.00006 0.00012 0.00006 1.86793 A7 1.96124 0.00001 0.00003 -0.00026 -0.00023 1.96101 A8 1.90102 -0.00002 0.00013 0.00010 0.00022 1.90124 A9 1.84801 0.00000 0.00013 -0.00000 0.00013 1.84814 A10 1.98431 0.00000 -0.00022 0.00015 -0.00007 1.98424 A11 1.88862 -0.00000 -0.00006 0.00007 0.00001 1.88864 A12 1.87356 0.00000 0.00000 -0.00005 -0.00005 1.87351 A13 2.03816 -0.00001 0.00019 0.00002 0.00020 2.03837 A14 2.11581 0.00002 -0.00026 0.00012 -0.00014 2.11567 A15 2.12322 -0.00001 0.00008 -0.00013 -0.00005 2.12317 A16 2.08542 0.00001 -0.00005 0.00006 0.00001 2.08543 A17 2.14092 -0.00000 -0.00006 -0.00012 -0.00017 2.14075 A18 2.05446 -0.00001 0.00011 0.00003 0.00013 2.05460 A19 2.14186 -0.00001 -0.00006 -0.00012 -0.00018 2.14168 A20 2.04631 -0.00001 0.00017 0.00021 0.00038 2.04668 A21 2.09489 0.00001 -0.00011 -0.00008 -0.00019 2.09470 A22 2.04572 0.00001 0.00011 -0.00012 -0.00001 2.04571 A23 2.07964 -0.00007 -0.00010 0.00032 0.00023 2.07986 A24 2.15548 0.00006 -0.00001 -0.00019 -0.00021 2.15528 A25 2.11207 0.00007 -0.00000 -0.00027 -0.00027 2.11180 A26 2.11921 -0.00010 -0.00010 0.00008 -0.00002 2.11919 A27 2.05190 0.00002 0.00010 0.00019 0.00029 2.05219 A28 2.11622 -0.00001 -0.00006 -0.00007 -0.00013 2.11609 A29 2.08544 0.00001 -0.00009 -0.00014 -0.00023 2.08521 A30 2.08117 -0.00000 0.00013 0.00021 0.00034 2.08151 A31 2.10088 -0.00000 -0.00002 -0.00006 -0.00008 2.10080 A32 2.08626 0.00000 0.00002 0.00006 0.00007 2.08634 A33 2.09596 -0.00000 -0.00000 0.00000 0.00000 2.09596 A34 2.08110 0.00000 0.00005 0.00006 0.00012 2.08121 A35 2.10059 -0.00000 -0.00001 -0.00004 -0.00005 2.10054 A36 2.10146 -0.00000 -0.00004 -0.00003 -0.00008 2.10138 A37 2.10248 -0.00000 -0.00003 0.00001 -0.00002 2.10246 A38 2.09639 0.00000 -0.00003 -0.00002 -0.00005 2.09635 A39 2.08431 0.00000 0.00006 0.00002 0.00007 2.08438 A40 2.11359 -0.00001 -0.00005 -0.00013 -0.00019 2.11340 A41 2.09679 -0.00000 -0.00009 -0.00000 -0.00009 2.09670 A42 2.07263 0.00002 0.00014 0.00015 0.00028 2.07291 A43 2.12150 0.00001 -0.00009 0.00004 -0.00004 2.12146 A44 2.10103 0.00000 0.00002 -0.00000 0.00002 2.10106 A45 2.06018 -0.00001 0.00007 -0.00005 0.00002 2.06020 A46 2.11000 0.00000 -0.00002 0.00001 -0.00000 2.11000 A47 2.09336 0.00000 -0.00002 0.00006 0.00004 2.09340 A48 2.07962 -0.00000 0.00004 -0.00007 -0.00004 2.07958 A49 2.10060 0.00000 -0.00003 0.00002 -0.00001 2.10059 A50 2.08669 -0.00000 0.00000 -0.00000 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0.00000 0.00001 -0.00006 -0.00005 1.93291 A70 1.90339 0.00000 0.00000 -0.00002 -0.00001 1.90337 A71 2.19931 0.00000 0.00007 0.00003 0.00010 2.19941 A72 1.92070 0.00002 -0.00007 0.00006 -0.00001 1.92070 A73 2.16302 -0.00002 0.00000 -0.00009 -0.00009 2.16293 A74 2.00563 0.00000 0.00004 -0.00006 -0.00002 2.00562 A75 1.84250 0.00000 -0.00000 0.00003 0.00003 1.84253 A76 1.93049 -0.00000 -0.00000 0.00003 0.00003 1.93052 A77 1.91512 -0.00001 0.00003 -0.00011 -0.00008 1.91504 A78 1.93298 0.00000 0.00000 0.00000 0.00000 1.93298 A79 1.93187 0.00000 -0.00001 -0.00001 -0.00002 1.93185 A80 1.91015 0.00000 -0.00001 0.00005 0.00003 1.91019 D1 -0.83287 -0.00002 0.00035 -0.00142 -0.00107 -0.83394 D2 -3.04770 -0.00002 0.00051 -0.00150 -0.00099 -3.04868 D3 1.22547 -0.00001 0.00038 -0.00148 -0.00110 1.22437 D4 1.32179 0.00000 0.00039 -0.00186 -0.00147 1.32032 D5 -0.89304 0.00000 0.00055 -0.00193 -0.00138 -0.89442 D6 -2.90305 0.00000 0.00042 -0.00192 -0.00150 -2.90455 D7 -2.92637 0.00001 0.00033 -0.00145 -0.00113 -2.92749 D8 1.14199 0.00001 0.00049 -0.00152 -0.00104 1.14095 D9 -0.86803 0.00001 0.00036 -0.00151 -0.00115 -0.86918 D10 0.61051 0.00002 0.00010 0.00239 0.00250 0.61300 D11 -2.60207 0.00001 0.00017 0.00244 0.00261 -2.59946 D12 -1.56181 0.00002 0.00025 0.00289 0.00314 -1.55867 D13 1.50879 0.00002 0.00032 0.00294 0.00326 1.51205 D14 2.66372 0.00001 0.00029 0.00271 0.00301 2.66672 D15 -0.54886 0.00001 0.00036 0.00276 0.00312 -0.54574 D16 -1.39699 0.00000 0.00026 0.00076 0.00102 -1.39597 D17 1.76325 0.00000 0.00029 0.00038 0.00067 1.76392 D18 0.76508 -0.00000 0.00024 -0.00002 0.00023 0.76531 D19 -2.35787 -0.00000 0.00027 -0.00039 -0.00012 -2.35799 D20 2.85733 -0.00001 0.00018 0.00010 0.00028 2.85761 D21 -0.26562 -0.00001 0.00021 -0.00028 -0.00007 -0.26569 D22 0.56393 0.00000 -0.00038 -0.00005 -0.00043 0.56350 D23 -2.69319 0.00001 -0.00032 -0.00005 -0.00037 -2.69356 D24 2.73337 -0.00000 -0.00036 -0.00001 -0.00037 2.73300 D25 -0.52375 -0.00000 -0.00030 -0.00002 -0.00032 -0.52407 D26 -1.47022 -0.00000 -0.00053 0.00006 -0.00046 -1.47068 D27 1.55585 0.00000 -0.00047 0.00006 -0.00041 1.55544 D28 1.24242 -0.00000 -0.00129 0.00109 -0.00020 1.24222 D29 -1.86797 0.00000 -0.00148 0.00120 -0.00028 -1.86825 D30 -0.95916 -0.00001 -0.00127 0.00126 -0.00002 -0.95918 D31 2.21363 -0.00000 -0.00146 0.00136 -0.00010 2.21353 D32 -3.04733 -0.00001 -0.00107 0.00111 0.00004 -3.04729 D33 0.12546 -0.00000 -0.00126 0.00121 -0.00004 0.12542 D34 3.03117 0.00001 0.00019 0.00032 0.00052 3.03169 D35 -0.03453 0.00001 0.00010 0.00085 0.00095 -0.03358 D36 0.00563 0.00001 0.00016 0.00031 0.00047 0.00610 D37 -3.06007 0.00000 0.00006 0.00084 0.00090 -3.05917 D38 -0.62271 0.00001 -0.00103 0.00101 -0.00002 -0.62273 D39 2.55247 0.00001 -0.00116 0.00112 -0.00004 2.55243 D40 2.39770 0.00002 -0.00097 0.00102 0.00005 2.39775 D41 -0.71031 0.00002 -0.00110 0.00113 0.00003 -0.71028 D42 -0.23267 0.00000 0.00035 0.00008 0.00043 -0.23224 D43 2.92612 0.00002 0.00056 -0.00046 0.00009 2.92621 D44 2.98355 -0.00001 0.00026 0.00060 0.00086 2.98440 D45 -0.14085 0.00001 0.00047 0.00005 0.00052 -0.14033 D46 -0.09278 -0.00001 -0.00041 -0.00181 -0.00222 -0.09500 D47 3.12316 -0.00001 -0.00048 -0.00188 -0.00236 3.12080 D48 3.03116 -0.00003 -0.00063 -0.00125 -0.00188 3.02928 D49 -0.03609 -0.00003 -0.00070 -0.00132 -0.00202 -0.03810 D50 2.77266 -0.00008 -0.00533 -0.00463 -0.00996 2.76270 D51 -0.36382 -0.00007 -0.00524 -0.00429 -0.00953 -0.37335 D52 -0.44465 -0.00008 -0.00526 -0.00458 -0.00983 -0.45448 D53 2.70206 -0.00007 -0.00517 -0.00423 -0.00940 2.69266 D54 3.12618 -0.00000 -0.00023 -0.00038 -0.00061 3.12557 D55 -0.04431 -0.00003 -0.00073 -0.00072 -0.00145 -0.04576 D56 -0.02033 -0.00002 -0.00031 -0.00071 -0.00102 -0.02135 D57 3.09236 -0.00004 -0.00082 -0.00105 -0.00187 3.09050 D58 -3.12479 0.00001 0.00021 0.00026 0.00048 -3.12432 D59 -0.00352 -0.00001 0.00003 0.00063 0.00066 -0.00286 D60 0.02174 0.00002 0.00030 0.00059 0.00089 0.02264 D61 -3.14017 0.00000 0.00012 0.00096 0.00108 -3.13909 D62 0.00749 0.00001 0.00011 0.00036 0.00047 0.00795 D63 3.13580 -0.00001 -0.00011 -0.00000 -0.00011 3.13569 D64 -3.10528 0.00003 0.00062 0.00070 0.00132 -3.10396 D65 0.02303 0.00002 0.00040 0.00034 0.00074 0.02377 D66 0.00461 0.00000 0.00011 0.00013 0.00024 0.00485 D67 3.13650 -0.00001 -0.00004 -0.00020 -0.00025 3.13625 D68 -3.12362 0.00002 0.00033 0.00050 0.00082 -3.12280 D69 0.00826 0.00001 0.00017 0.00016 0.00033 0.00859 D70 -0.00318 -0.00000 -0.00012 -0.00025 -0.00037 -0.00355 D71 3.13898 -0.00000 -0.00005 -0.00033 -0.00038 3.13860 D72 -3.13506 0.00001 0.00003 0.00009 0.00012 -3.13494 D73 0.00710 0.00001 0.00010 0.00001 0.00011 0.00721 D74 -0.01038 -0.00001 -0.00009 -0.00012 -0.00021 -0.01059 D75 -3.13193 0.00001 0.00009 -0.00048 -0.00039 -3.13232 D76 3.13065 -0.00001 -0.00016 -0.00004 -0.00020 3.13045 D77 0.00910 0.00001 0.00003 -0.00040 -0.00037 0.00873 D78 -3.09451 0.00000 -0.00012 0.00008 -0.00004 -3.09455 D79 0.02527 -0.00000 -0.00000 0.00005 0.00005 0.02532 D80 0.01427 0.00000 0.00000 -0.00003 -0.00002 0.01424 D81 3.13404 -0.00000 0.00012 -0.00006 0.00006 3.13411 D82 3.09649 -0.00000 0.00012 -0.00009 0.00003 3.09652 D83 -0.07791 -0.00000 0.00026 -0.00018 0.00008 -0.07783 D84 -0.01268 -0.00000 -0.00000 0.00002 0.00002 -0.01267 D85 3.09610 -0.00000 0.00014 -0.00007 0.00006 3.09616 D86 -0.00702 0.00000 -0.00001 0.00003 0.00002 -0.00700 D87 3.12909 0.00000 -0.00001 0.00002 0.00002 3.12911 D88 -3.12696 0.00000 -0.00013 0.00006 -0.00006 -3.12703 D89 0.00914 0.00000 -0.00012 0.00005 -0.00007 0.00907 D90 -0.00221 -0.00000 0.00002 -0.00003 -0.00001 -0.00222 D91 -3.13560 -0.00000 0.00001 -0.00005 -0.00004 -3.13564 D92 -3.13829 -0.00000 0.00001 -0.00002 -0.00001 -3.13829 D93 0.01151 -0.00000 0.00000 -0.00004 -0.00004 0.01147 D94 0.00379 0.00000 -0.00001 0.00002 0.00000 0.00380 D95 -3.12363 0.00000 -0.00002 -0.00000 -0.00002 -3.12365 D96 3.13718 -0.00000 -0.00000 0.00004 0.00003 3.13721 D97 0.00976 -0.00000 -0.00001 0.00002 0.00001 0.00977 D98 0.00383 0.00000 0.00000 -0.00001 -0.00001 0.00382 D99 -3.10468 0.00000 -0.00013 0.00008 -0.00006 -3.10473 D100 3.13132 0.00000 0.00001 0.00001 0.00001 3.13134 D101 0.02282 0.00000 -0.00013 0.00010 -0.00003 0.02278 D102 3.10981 -0.00000 -0.00013 0.00043 0.00030 3.11011 D103 -0.00128 0.00000 -0.00031 0.00053 0.00022 -0.00107 D104 -3.13307 -0.00001 0.00096 -0.00066 0.00030 -3.13276 D105 -1.04430 -0.00001 0.00103 -0.00073 0.00030 -1.04400 D106 1.06115 -0.00001 0.00099 -0.00064 0.00035 1.06150 D107 -3.03987 -0.00001 0.00009 0.00031 0.00040 -3.03947 D108 0.11990 -0.00001 0.00012 -0.00006 0.00006 0.11996 D109 -3.10603 -0.00000 0.00048 -0.00059 -0.00011 -3.10613 D110 -1.01426 -0.00000 0.00048 -0.00055 -0.00007 -1.01433 D111 1.09483 -0.00000 0.00048 -0.00054 -0.00006 1.09477 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.031137 0.001800 NO RMS Displacement 0.006015 0.001200 NO Predicted change in Energy=-1.756105D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081305 -0.264443 -0.171254 2 6 0 0.015205 0.085170 1.351656 3 6 0 1.349784 -0.145568 2.059506 4 6 0 2.470451 0.059000 1.329739 5 1 0 3.441170 0.008426 1.814916 6 6 0 2.434708 0.437520 -0.069291 7 6 0 1.309879 0.361849 -0.819249 8 6 0 1.247845 0.766207 -2.236849 9 6 0 2.137941 1.727711 -2.757203 10 6 0 2.096377 2.098949 -4.097385 11 6 0 1.156842 1.527816 -4.959815 12 6 0 0.257571 0.585799 -4.460414 13 6 0 0.296834 0.213760 -3.117198 14 1 0 -0.410251 -0.528339 -2.759720 15 1 0 -0.480895 0.134714 -5.118091 16 1 0 1.121347 1.821561 -6.005283 17 1 0 2.792189 2.847261 -4.467979 18 1 0 2.851814 2.208489 -2.095181 19 1 0 3.364213 0.778230 -0.516591 20 6 0 1.409149 -0.430060 3.508000 21 6 0 0.515628 0.171664 4.414003 22 6 0 0.619203 -0.063210 5.784094 23 6 0 1.611004 -0.910149 6.281629 24 6 0 2.497960 -1.522993 5.393999 25 6 0 2.397147 -1.287976 4.024695 26 1 0 3.068123 -1.794458 3.337268 27 1 0 3.263875 -2.197584 5.767737 28 1 0 1.687270 -1.096815 7.349379 29 1 0 -0.075134 0.422009 6.465337 30 1 0 -0.255046 0.845094 4.049244 31 6 0 -1.151624 -0.668746 1.982451 32 8 0 -1.191141 -1.862598 2.179297 33 8 0 -2.174516 0.169285 2.266919 34 6 0 -3.340152 -0.459114 2.829558 35 1 0 -4.058512 0.345835 2.986649 36 1 0 -3.741013 -1.205890 2.139529 37 1 0 -3.090464 -0.945444 3.776039 38 1 0 -0.220701 1.157515 1.404322 39 6 0 0.071115 -1.786121 -0.412671 40 8 0 1.018635 -2.527253 -0.311549 41 8 0 -1.167774 -2.189074 -0.784616 42 6 0 -1.329712 -3.612714 -0.909821 43 1 0 -2.356237 -3.762067 -1.246453 44 1 0 -0.621123 -4.018063 -1.636332 45 1 0 -1.168468 -4.088947 0.060337 46 1 0 -0.829934 0.136997 -0.621281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563923 0.000000 3 C 2.568942 1.528199 0.000000 4 C 2.840002 2.455483 1.352887 0.000000 5 H 3.912547 3.457996 2.111264 1.086393 0.000000 6 C 2.457978 2.827939 2.459438 1.449773 2.178836 7 C 1.523657 2.542746 2.923405 2.461055 3.406777 8 C 2.586452 3.854943 4.393221 3.836073 4.669230 9 C 3.858181 4.907818 5.227911 4.426992 5.055553 10 C 5.006059 6.170788 6.595647 5.809905 6.413583 11 C 5.224872 6.574134 7.218609 6.591015 7.309151 12 C 4.376171 5.838625 6.651105 6.220951 7.060342 13 C 2.992276 4.479565 5.294911 4.952152 5.852756 14 H 2.647909 4.178615 5.144821 5.036575 6.004070 15 H 4.994656 6.488929 7.412682 7.091593 7.966501 16 H 6.282435 7.639578 8.304373 7.663501 8.356108 17 H 5.957637 7.014909 7.324318 6.441386 6.924950 18 H 4.182416 4.943230 5.005907 4.061504 4.525094 19 H 3.461778 3.896990 3.398176 2.173715 2.456510 20 C 3.915037 2.618847 1.477361 2.471915 2.681029 21 C 4.626382 3.104170 2.517956 3.653315 3.916720 22 C 5.982976 4.475861 3.796457 4.825281 4.870627 23 C 6.663078 5.276539 4.298737 5.118507 4.913737 24 C 6.196468 5.009071 3.786087 4.361384 4.005587 25 C 4.900687 3.834620 2.502805 3.013720 2.766545 26 H 4.855075 4.098288 2.702629 2.796908 2.388956 27 H 7.009808 5.938568 4.650322 5.041579 4.530200 28 H 7.735108 6.337631 5.385306 6.179429 5.909992 29 H 6.673832 5.125559 4.665177 5.743357 5.844816 30 H 4.376849 2.815582 2.741522 3.929629 4.399347 31 C 2.514363 1.525707 2.556695 3.751676 4.645469 32 O 3.114210 2.435992 3.069012 4.221556 5.009172 33 O 3.349857 2.374797 3.544410 4.739851 5.636144 34 C 4.555123 3.706597 4.763065 6.023372 6.872731 35 H 5.242411 4.397308 5.509150 6.742031 7.598160 36 H 4.564664 4.049291 5.200663 6.390461 7.291344 37 H 5.109305 4.072465 4.827223 6.157683 6.886081 38 H 2.143738 1.099249 2.143295 2.907679 3.859831 39 C 1.540743 2.572490 3.230800 3.492460 4.420386 40 O 2.453279 3.255438 3.376979 3.389734 4.101244 41 O 2.374998 3.336957 4.313124 4.770850 5.729654 42 C 3.707745 4.538439 5.293176 5.739195 6.580135 43 H 4.396708 5.212978 6.143535 6.673397 7.562971 44 H 4.090175 5.115615 5.704377 5.914208 6.680266 45 H 4.030186 4.526791 5.088075 5.662029 6.412159 46 H 1.092719 2.146958 3.466646 3.834723 4.918731 6 7 8 9 10 6 C 0.000000 7 C 1.354032 0.000000 8 C 2.492987 1.475447 0.000000 9 C 2.996253 2.511361 1.409798 0.000000 10 C 4.370394 3.792396 2.440860 1.391270 0.000000 11 C 5.170968 4.304323 2.828935 2.419507 1.397392 12 C 4.903455 3.796787 2.440785 2.782208 2.408863 13 C 3.729652 2.515703 1.408770 2.410667 2.784431 14 H 4.032999 2.741662 2.167608 3.403388 3.869776 15 H 5.838049 4.662457 3.418901 3.869074 3.397409 16 H 6.235101 5.390849 3.915465 3.404746 2.160487 17 H 5.028230 4.657011 3.419610 2.146669 1.086954 18 H 2.722965 2.723169 2.161704 1.085834 2.142779 19 H 1.086342 2.117844 2.727351 2.724995 4.021665 20 C 3.821189 4.400234 5.870296 6.666325 8.044256 21 C 4.884002 5.296596 6.717399 7.515276 8.868873 22 C 6.148895 6.652958 8.088180 8.858201 10.222553 23 C 6.544378 7.220188 8.689448 9.430612 10.817309 24 C 5.804753 6.600652 8.064308 8.782869 10.166912 25 C 4.442913 5.231431 6.689357 7.426689 8.805107 26 H 4.121600 5.001771 6.398531 7.100246 8.448489 27 H 6.457724 7.331929 8.770509 9.452527 10.823302 28 H 7.612458 8.306419 9.775465 10.503526 11.891538 29 H 7.000066 7.415327 8.808904 9.573809 10.913234 30 H 4.935912 5.136607 6.463735 7.268640 8.571400 31 C 4.277295 3.869191 5.061525 6.247285 7.427923 32 O 4.847006 4.493833 5.688726 6.952850 8.117779 33 O 5.174436 4.658597 5.687952 6.802043 7.903701 34 C 6.523519 5.967459 6.944034 8.124261 9.169627 35 H 7.176983 6.580633 7.457819 8.561393 9.546706 36 H 6.761599 6.060006 6.923189 8.194272 9.159485 37 H 6.872167 6.495282 7.609566 8.784374 9.907695 38 H 3.121078 2.814254 3.945615 4.817324 6.043503 39 C 3.263290 2.512691 3.350626 4.702724 5.724733 40 O 3.294515 2.947794 3.821805 5.033764 6.074193 41 O 4.515369 3.556285 4.083856 5.491817 6.325840 42 C 5.593009 4.772085 5.251643 6.630051 7.383884 43 H 6.478842 5.534400 5.871589 7.253803 7.893356 44 H 5.625473 4.855927 5.171354 6.471685 7.131579 45 H 5.786933 5.169667 5.889665 7.259778 8.138545 46 H 3.324589 2.160682 2.706128 3.987582 4.949327 11 12 13 14 15 11 C 0.000000 12 C 1.394806 0.000000 13 C 2.421073 1.394340 0.000000 14 H 3.394698 2.140012 1.085574 0.000000 15 H 2.155914 1.086898 2.148182 2.450825 0.000000 16 H 1.086530 2.158665 3.406741 4.289697 2.489928 17 H 2.158055 3.396846 3.871271 4.956657 4.300423 18 H 3.397407 3.867499 3.398732 4.309629 4.954339 19 H 5.017630 5.024141 4.060861 4.580974 6.030984 20 C 8.694875 8.115032 6.748704 6.527189 8.848768 21 C 9.493091 8.887822 7.534496 7.267018 9.584114 22 C 10.874374 10.271414 8.911433 8.618172 10.959336 23 C 11.511733 10.929828 9.556576 9.272391 11.637070 24 C 10.876925 10.323556 8.961124 8.713792 11.051046 25 C 9.496761 8.949073 7.594285 7.381519 9.690084 26 H 9.139590 8.623728 7.305691 7.132700 9.370717 27 H 11.549830 11.018174 9.672641 9.434146 11.745815 28 H 12.597075 12.014427 10.639556 10.340050 12.714378 29 H 11.544466 10.932043 9.592013 9.279932 11.594093 30 H 9.144544 8.529027 7.215334 6.947834 9.197591 31 C 7.638649 6.713436 5.374315 4.801826 7.177265 32 O 8.244686 7.223515 5.880322 5.175318 7.599051 33 O 8.072747 7.165581 5.924379 5.372747 7.576802 34 C 9.211145 8.196289 7.003166 6.311033 8.467179 35 H 9.578271 8.610743 7.499562 6.862560 8.861756 36 H 9.047807 7.921999 6.778849 5.962859 8.068372 37 H 10.023560 9.021818 7.767512 7.076274 9.331781 38 H 6.522039 5.911915 4.647866 4.496363 6.607246 39 C 5.730402 4.695210 3.371193 2.705988 5.112270 40 O 6.170013 5.242460 3.988209 3.468561 5.695393 41 O 6.054040 4.821102 3.655082 2.689408 4.964958 42 C 7.000746 5.723084 4.707449 3.712264 5.698530 43 H 7.356197 6.005454 5.132804 4.066182 5.804429 44 H 6.705481 5.472028 4.576455 3.672144 5.421058 45 H 7.883972 6.657630 5.545911 4.604948 6.717752 46 H 4.970365 4.015350 2.739543 2.278536 4.510336 16 17 18 19 20 16 H 0.000000 17 H 2.491401 0.000000 18 H 4.293381 2.457998 0.000000 19 H 6.020359 4.496840 2.190923 0.000000 20 C 9.780347 8.733263 6.359156 4.634606 0.000000 21 C 10.566483 9.551500 7.209431 5.726527 1.407583 22 C 11.949641 10.876476 8.498715 6.923997 2.437047 23 C 12.596436 11.448467 9.024215 7.220814 2.822099 24 C 11.959295 10.790937 8.374783 6.401648 2.436597 25 C 10.578154 9.454193 7.062923 5.082096 1.406817 26 H 10.205332 9.085350 6.751436 4.643126 2.154745 27 H 12.623310 11.421158 9.022680 6.954014 3.416220 28 H 13.681527 12.507060 10.073773 8.258414 3.908721 29 H 12.605819 11.560312 9.221768 7.791234 3.416864 30 H 10.195168 9.264848 7.018930 5.826693 2.165296 31 C 8.670174 8.338106 6.397896 5.360198 2.990289 32 O 9.268655 9.068405 7.154746 5.915490 3.252556 33 O 9.056603 8.786272 6.960623 6.228665 3.839551 34 C 10.156814 10.089192 8.349228 7.594488 4.797602 35 H 10.481581 10.428841 8.777646 8.219276 5.546994 36 H 9.957207 10.137550 8.547287 7.840659 5.385053 37 H 11.003178 10.814530 8.929120 7.941068 4.536957 38 H 7.559385 6.812979 4.774036 4.084773 3.098752 39 C 6.737631 6.731865 5.149761 4.175067 4.359002 40 O 7.165287 7.021881 5.382299 4.058324 4.374891 41 O 6.969981 7.390071 6.100264 5.423617 5.306714 42 C 7.842370 8.448778 7.264754 6.439561 6.094899 43 H 8.118925 8.975953 7.968166 7.339655 6.919915 44 H 7.498343 8.173225 7.144353 6.335704 6.592415 45 H 8.773204 9.181691 7.776029 6.675886 5.649596 46 H 5.969315 5.938214 4.474229 4.244173 4.731386 21 22 23 24 25 21 C 0.000000 22 C 1.393931 0.000000 23 C 2.420370 1.395892 0.000000 24 C 2.786017 2.410989 1.396480 0.000000 25 C 2.412928 2.785071 2.419612 1.392978 0.000000 26 H 3.397090 3.870579 3.402125 2.151493 1.085951 27 H 3.872827 3.398545 2.157210 1.086912 2.148674 28 H 3.405615 2.158523 1.086624 2.159249 3.404995 29 H 2.149336 1.087030 2.156723 3.398767 3.872074 30 H 1.086506 2.144536 3.398023 3.872369 3.403633 31 C 3.065691 4.237333 5.115986 5.068319 4.141012 32 O 3.470618 4.416979 5.058488 4.905008 4.075720 33 O 3.441926 4.497715 5.622565 5.871496 5.110136 34 C 4.216087 4.956059 6.052617 6.464654 5.918781 35 H 4.794834 5.465715 6.676661 7.230158 6.739615 36 H 5.018952 5.796556 6.774108 7.043927 6.421651 37 H 3.828685 4.309554 5.327572 5.846523 5.503910 38 H 3.251501 4.623636 5.605220 5.522116 4.438458 39 C 5.227551 6.455131 6.924755 6.298907 5.034758 40 O 5.465163 6.586951 6.814391 5.979149 4.715837 41 O 5.952525 7.131657 7.699939 7.215022 6.053933 42 C 6.787481 7.823411 8.226094 7.665257 6.606311 43 H 7.467437 8.483123 8.974656 8.524804 7.516701 44 H 7.446648 8.499530 8.794068 8.085766 6.972128 45 H 6.320078 7.222445 7.518955 6.962382 6.022888 46 H 5.212084 6.570306 7.396273 7.072061 5.833498 26 27 28 29 30 26 H 0.000000 27 H 2.471439 0.000000 28 H 4.300057 2.489772 0.000000 29 H 4.957581 4.300918 2.488860 0.000000 30 H 4.303208 4.959225 4.293541 2.459446 0.000000 31 C 4.572638 6.013515 6.086581 4.737599 2.714258 32 O 4.414393 5.730295 5.966693 4.983477 3.421195 33 O 5.699754 6.887227 6.507519 4.700850 2.705137 34 C 6.565585 7.434268 6.790465 4.965441 3.564614 35 H 7.449343 8.235337 7.357219 5.289081 3.980543 36 H 6.938683 7.950837 7.524672 5.899266 4.472753 37 H 6.232297 6.775864 5.968116 4.265497 3.364560 38 H 4.823566 6.514472 6.638227 5.116252 2.663531 39 C 4.800434 6.968534 7.958424 7.225249 5.190217 40 O 4.248677 6.489030 7.821959 7.471323 5.657871 41 O 5.923552 7.910304 8.689429 7.782894 5.779745 42 C 6.378462 8.227602 9.145836 8.499760 6.754206 43 H 7.369238 9.123165 9.866197 9.065409 7.327029 44 H 6.579640 8.557313 9.726530 9.254696 7.490667 45 H 5.826805 7.469761 8.380825 7.910002 6.410186 46 H 5.881792 7.939086 8.449262 7.132399 4.758750 31 32 33 34 35 31 C 0.000000 32 O 1.210616 0.000000 33 O 1.352600 2.259038 0.000000 34 C 2.356097 2.647803 1.438803 0.000000 35 H 3.238485 3.708209 2.024505 1.090257 0.000000 36 H 2.649176 2.633381 2.088360 1.092934 1.796182 37 H 2.655677 2.645408 2.087827 1.093017 1.796568 38 H 2.129807 3.265489 2.353310 3.791538 4.229820 39 C 2.912083 2.883996 4.005830 4.889759 5.757988 40 O 3.664220 3.395465 4.910807 5.756977 6.701504 41 O 3.157264 2.981930 3.985882 4.557877 5.385589 42 C 4.130848 3.553134 5.010877 5.288670 6.188614 43 H 4.630934 4.086710 5.275636 5.337740 6.139361 44 H 4.959330 4.419273 5.931466 6.324826 7.227116 45 H 3.923338 3.073619 4.900375 5.055738 6.048383 46 H 2.744472 3.460070 3.186008 4.308694 4.846080 36 37 38 39 40 36 H 0.000000 37 H 1.780228 0.000000 38 H 4.303348 4.275864 0.000000 39 C 4.624144 5.314847 3.471543 0.000000 40 O 5.514347 6.007926 4.249433 1.207185 0.000000 41 O 4.017316 5.103226 4.109507 1.354828 2.262418 42 C 4.572276 5.672024 5.416664 2.354978 2.655351 43 H 4.462793 5.804987 5.982425 3.239073 3.713296 44 H 5.647934 6.695699 6.016022 2.637823 2.581932 45 H 4.387828 5.232792 5.498174 2.657689 2.713044 46 H 4.230816 5.061432 2.348551 2.133961 3.257509 41 42 43 44 45 41 O 0.000000 42 C 1.438281 0.000000 43 H 2.024857 1.090587 0.000000 44 H 2.090323 1.092806 1.796708 0.000000 45 H 2.079294 1.092705 1.795925 1.784180 0.000000 46 H 2.356145 3.793860 4.233573 4.282343 4.293927 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879858 0.373058 -0.201728 2 6 0 0.557795 0.082524 -0.744497 3 6 0 1.230202 -1.080414 -0.015913 4 6 0 0.422461 -2.071124 0.427203 5 1 0 0.861479 -2.966296 0.858691 6 6 0 -1.018243 -2.035396 0.269287 7 6 0 -1.687566 -0.913870 -0.087908 8 6 0 -3.149856 -0.864280 -0.278160 9 6 0 -3.875504 -2.019856 -0.632570 10 6 0 -5.256792 -1.983068 -0.794814 11 6 0 -5.957331 -0.787063 -0.617271 12 6 0 -5.255304 0.370430 -0.281334 13 6 0 -3.870780 0.335657 -0.119876 14 1 0 -3.353126 1.250824 0.150262 15 1 0 -5.785694 1.308936 -0.142618 16 1 0 -7.035455 -0.757528 -0.748891 17 1 0 -5.787901 -2.889446 -1.073866 18 1 0 -3.344947 -2.950613 -0.809305 19 1 0 -1.563399 -2.954240 0.465927 20 6 0 2.701629 -1.185715 0.064148 21 6 0 3.527979 -0.782241 -1.001519 22 6 0 4.911378 -0.939194 -0.933567 23 6 0 5.503395 -1.494461 0.202086 24 6 0 4.697401 -1.889412 1.271919 25 6 0 3.314617 -1.735061 1.205023 26 1 0 2.696857 -2.012459 2.053971 27 1 0 5.147943 -2.307612 2.168299 28 1 0 6.582377 -1.611209 0.256131 29 1 0 5.527975 -0.630778 -1.773997 30 1 0 3.086698 -0.360439 -1.900324 31 6 0 1.368357 1.374784 -0.715630 32 8 0 1.776410 1.924807 0.282648 33 8 0 1.547994 1.863546 -1.963977 34 6 0 2.269153 3.106541 -2.035016 35 1 0 2.314802 3.357288 -3.095064 36 1 0 1.743355 3.884656 -1.475929 37 1 0 3.273965 2.987331 -1.621703 38 1 0 0.429901 -0.200600 -1.798932 39 6 0 -0.845550 1.100324 1.156137 40 8 0 -0.659848 0.585995 2.232370 41 8 0 -1.079548 2.423185 0.980522 42 6 0 -0.941170 3.225571 2.166136 43 1 0 -1.195887 4.241806 1.863206 44 1 0 -1.617174 2.874129 2.949547 45 1 0 0.089382 3.176934 2.526138 46 1 0 -1.349706 1.052656 -0.916867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3529787 0.1305574 0.1138556 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.5147196131 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.43D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000715 -0.000101 0.000055 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.27294766 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004577 -0.000048898 -0.000017037 2 6 0.000004099 0.000034825 0.000001534 3 6 -0.000030361 0.000013761 0.000009836 4 6 0.000004084 -0.000018832 0.000011830 5 1 -0.000003675 -0.000002592 -0.000011190 6 6 0.000011215 0.000014310 -0.000036670 7 6 0.000018108 -0.000012525 0.000039898 8 6 -0.000018484 0.000007440 -0.000040150 9 6 0.000026288 0.000016188 0.000003783 10 6 0.000012997 0.000003948 0.000007884 11 6 -0.000012726 -0.000008004 -0.000008329 12 6 0.000000086 0.000003517 -0.000016748 13 6 -0.000009803 -0.000001761 0.000031195 14 1 -0.000001609 -0.000018953 0.000022962 15 1 -0.000000001 -0.000000376 0.000000937 16 1 -0.000000445 0.000000487 0.000000982 17 1 -0.000003611 0.000000594 -0.000000455 18 1 -0.000002516 -0.000005486 0.000017211 19 1 0.000002256 0.000016171 -0.000011884 20 6 0.000001979 -0.000001144 -0.000013020 21 6 -0.000025161 -0.000016817 0.000021728 22 6 -0.000000774 0.000008637 -0.000010755 23 6 0.000008051 -0.000005594 0.000015204 24 6 0.000003197 -0.000002903 -0.000001163 25 6 0.000022945 0.000009887 0.000008733 26 1 -0.000008039 -0.000008499 0.000006511 27 1 0.000002337 0.000001575 -0.000001770 28 1 -0.000001883 -0.000000159 -0.000002107 29 1 -0.000000557 -0.000002510 0.000000211 30 1 0.000008088 0.000001904 0.000001284 31 6 0.000006769 -0.000025587 0.000007977 32 8 0.000011887 -0.000021691 -0.000017430 33 8 -0.000007441 0.000033755 -0.000016887 34 6 -0.000003482 -0.000009533 0.000006552 35 1 0.000005353 0.000004804 -0.000000338 36 1 0.000001544 0.000006979 -0.000003420 37 1 0.000011001 -0.000003967 -0.000006188 38 1 0.000001010 0.000004445 -0.000008382 39 6 -0.000044827 0.000020093 0.000055607 40 8 0.000011609 -0.000006327 -0.000017910 41 8 0.000017622 0.000025293 -0.000012929 42 6 -0.000005091 -0.000021763 0.000000318 43 1 0.000003142 0.000003233 0.000001801 44 1 -0.000002488 0.000001710 0.000002215 45 1 0.000001165 -0.000002854 -0.000004392 46 1 -0.000009283 0.000013218 -0.000017040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055607 RMS 0.000015007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054519 RMS 0.000012685 Search for a local minimum. Step number 24 out of a maximum of 249 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 15 16 17 18 19 20 21 22 23 24 DE= -1.70D-06 DEPred=-1.76D-06 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 4.2426D-01 6.5837D-02 Trust test= 9.66D-01 RLast= 2.19D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 -1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 0 0 1 ITU= 0 1 1 0 Eigenvalues --- 0.00140 0.00515 0.00619 0.00714 0.00986 Eigenvalues --- 0.01359 0.01510 0.01612 0.01746 0.01833 Eigenvalues --- 0.02134 0.02209 0.02474 0.02626 0.02672 Eigenvalues --- 0.02704 0.02730 0.02741 0.02761 0.02781 Eigenvalues --- 0.02792 0.02809 0.02825 0.02830 0.02867 Eigenvalues --- 0.02871 0.02874 0.02879 0.02889 0.02890 Eigenvalues --- 0.02903 0.02907 0.02942 0.03677 0.04340 Eigenvalues --- 0.04695 0.04944 0.05521 0.05844 0.06268 Eigenvalues --- 0.06727 0.10300 0.10350 0.10752 0.10782 Eigenvalues --- 0.12555 0.15484 0.15671 0.15809 0.15873 Eigenvalues --- 0.15968 0.15986 0.15991 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16015 0.16020 Eigenvalues --- 0.16089 0.16107 0.16127 0.16205 0.17290 Eigenvalues --- 0.20215 0.20637 0.21927 0.21996 0.22008 Eigenvalues --- 0.22020 0.22659 0.23032 0.23599 0.24615 Eigenvalues --- 0.24762 0.24885 0.24959 0.25005 0.25172 Eigenvalues --- 0.25764 0.26459 0.27048 0.27714 0.28852 Eigenvalues --- 0.29245 0.30175 0.31450 0.31778 0.31924 Eigenvalues --- 0.31945 0.32020 0.32042 0.32074 0.32178 Eigenvalues --- 0.32930 0.33120 0.33129 0.33164 0.33190 Eigenvalues --- 0.33228 0.33553 0.33607 0.33654 0.33676 Eigenvalues --- 0.33740 0.34128 0.36988 0.39199 0.43756 Eigenvalues --- 0.44829 0.47908 0.48877 0.49935 0.50067 Eigenvalues --- 0.51073 0.51627 0.52104 0.52457 0.52665 Eigenvalues --- 0.54057 0.54859 0.55466 0.55925 0.56338 Eigenvalues --- 0.56487 0.56673 0.57303 0.57448 0.60355 Eigenvalues --- 0.99136 0.99289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.91549067D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.15286 1.12797 -0.19265 0.04202 -0.13020 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00112735 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95539 -0.00002 0.00012 -0.00014 -0.00002 2.95536 R2 2.87929 -0.00001 0.00004 -0.00003 0.00000 2.87930 R3 2.91158 -0.00002 -0.00009 -0.00000 -0.00009 2.91150 R4 2.06494 0.00002 0.00002 0.00004 0.00005 2.06499 R5 2.88788 0.00001 -0.00008 0.00012 0.00004 2.88791 R6 2.88317 -0.00002 -0.00002 -0.00005 -0.00006 2.88311 R7 2.07728 0.00000 -0.00002 0.00001 -0.00001 2.07727 R8 2.55659 0.00003 0.00004 0.00001 0.00006 2.55664 R9 2.79181 0.00003 -0.00003 0.00008 0.00005 2.79186 R10 2.05299 -0.00001 0.00000 -0.00003 -0.00003 2.05296 R11 2.73967 0.00003 -0.00004 0.00010 0.00006 2.73973 R12 2.55875 -0.00002 0.00002 -0.00006 -0.00005 2.55870 R13 2.05289 0.00001 -0.00002 0.00005 0.00003 2.05292 R14 2.78819 -0.00002 0.00007 -0.00004 0.00003 2.78822 R15 2.66413 0.00000 0.00009 -0.00010 -0.00001 2.66413 R16 2.66219 -0.00002 0.00006 -0.00012 -0.00006 2.66213 R17 2.62912 0.00000 -0.00001 0.00001 -0.00000 2.62912 R18 2.05193 0.00001 -0.00001 0.00003 0.00002 2.05195 R19 2.64069 0.00003 0.00006 0.00000 0.00006 2.64075 R20 2.05404 -0.00000 0.00000 -0.00001 -0.00001 2.05404 R21 2.63580 0.00001 -0.00001 0.00001 0.00001 2.63581 R22 2.05325 -0.00000 -0.00001 0.00000 -0.00000 2.05324 R23 2.63492 0.00001 0.00003 0.00000 0.00003 2.63496 R24 2.05394 -0.00000 0.00001 -0.00001 -0.00000 2.05394 R25 2.05144 0.00002 -0.00002 0.00007 0.00005 2.05148 R26 2.65995 0.00002 0.00013 -0.00008 0.00005 2.66000 R27 2.65850 0.00002 0.00006 -0.00000 0.00005 2.65855 R28 2.63415 -0.00000 -0.00002 0.00000 -0.00002 2.63413 R29 2.05320 -0.00000 -0.00002 0.00000 -0.00002 2.05318 R30 2.63785 0.00001 0.00005 -0.00003 0.00002 2.63787 R31 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R32 2.63896 0.00000 0.00001 -0.00001 0.00000 2.63897 R33 2.05342 -0.00000 -0.00000 -0.00001 -0.00001 2.05341 R34 2.63235 0.00000 0.00001 -0.00002 -0.00001 2.63234 R35 2.05397 -0.00000 0.00000 -0.00001 -0.00000 2.05396 R36 2.05215 -0.00001 -0.00001 -0.00001 -0.00002 2.05213 R37 2.28773 0.00002 -0.00000 0.00001 0.00000 2.28773 R38 2.55604 0.00001 0.00008 -0.00004 0.00004 2.55609 R39 2.71894 -0.00001 -0.00002 0.00002 0.00000 2.71895 R40 2.06029 0.00000 0.00000 -0.00001 -0.00000 2.06029 R41 2.06535 -0.00000 0.00001 -0.00001 -0.00001 2.06534 R42 2.06550 -0.00000 0.00001 -0.00002 -0.00001 2.06549 R43 2.28125 0.00001 0.00003 -0.00001 0.00002 2.28127 R44 2.56025 -0.00001 -0.00001 -0.00002 -0.00003 2.56022 R45 2.71796 0.00002 0.00001 0.00004 0.00005 2.71801 R46 2.06091 -0.00000 -0.00000 -0.00001 -0.00001 2.06090 R47 2.06510 -0.00000 0.00000 -0.00001 -0.00001 2.06509 R48 2.06491 -0.00000 -0.00000 -0.00001 -0.00001 2.06490 A1 1.93513 -0.00001 0.00003 -0.00011 -0.00009 1.93504 A2 1.95313 -0.00001 0.00020 -0.00009 0.00011 1.95324 A3 1.85841 0.00001 -0.00026 0.00030 0.00004 1.85845 A4 1.92267 0.00003 0.00005 0.00008 0.00014 1.92280 A5 1.92437 -0.00001 -0.00005 -0.00015 -0.00020 1.92418 A6 1.86793 -0.00001 0.00001 -0.00002 -0.00001 1.86792 A7 1.96101 0.00002 0.00002 0.00000 0.00003 1.96103 A8 1.90124 -0.00005 -0.00022 -0.00006 -0.00028 1.90096 A9 1.84814 0.00001 -0.00006 0.00010 0.00005 1.84819 A10 1.98424 0.00002 0.00006 -0.00002 0.00004 1.98429 A11 1.88864 -0.00001 0.00009 -0.00002 0.00007 1.88870 A12 1.87351 0.00001 0.00010 0.00001 0.00011 1.87362 A13 2.03837 -0.00002 -0.00018 0.00009 -0.00009 2.03828 A14 2.11567 0.00003 0.00011 0.00004 0.00015 2.11582 A15 2.12317 -0.00001 0.00009 -0.00013 -0.00004 2.12313 A16 2.08543 0.00000 0.00002 0.00003 0.00005 2.08548 A17 2.14075 0.00001 0.00010 -0.00007 0.00004 2.14079 A18 2.05460 -0.00001 -0.00012 0.00003 -0.00008 2.05451 A19 2.14168 -0.00003 0.00003 -0.00015 -0.00012 2.14156 A20 2.04668 0.00003 -0.00012 0.00025 0.00013 2.04681 A21 2.09470 0.00000 0.00009 -0.00010 -0.00001 2.09470 A22 2.04571 0.00004 -0.00008 0.00025 0.00017 2.04588 A23 2.07986 -0.00005 0.00001 -0.00015 -0.00014 2.07972 A24 2.15528 0.00002 0.00007 -0.00008 -0.00001 2.15526 A25 2.11180 0.00001 0.00008 -0.00012 -0.00005 2.11175 A26 2.11919 -0.00005 0.00001 -0.00014 -0.00013 2.11906 A27 2.05219 0.00004 -0.00008 0.00026 0.00018 2.05236 A28 2.11609 -0.00002 0.00003 -0.00014 -0.00011 2.11598 A29 2.08521 -0.00001 0.00006 -0.00013 -0.00007 2.08514 A30 2.08151 0.00003 -0.00009 0.00027 0.00018 2.08168 A31 2.10080 -0.00000 0.00003 -0.00004 -0.00001 2.10079 A32 2.08634 0.00000 -0.00004 0.00006 0.00002 2.08636 A33 2.09596 0.00000 0.00001 -0.00002 -0.00001 2.09595 A34 2.08121 0.00001 -0.00005 0.00010 0.00006 2.08127 A35 2.10054 -0.00000 0.00001 -0.00005 -0.00004 2.10051 A36 2.10138 -0.00000 0.00003 -0.00005 -0.00002 2.10136 A37 2.10246 -0.00001 0.00003 -0.00005 -0.00002 2.10243 A38 2.09635 0.00000 0.00003 -0.00001 0.00002 2.09637 A39 2.08438 0.00000 -0.00006 0.00006 0.00000 2.08439 A40 2.11340 -0.00002 0.00004 -0.00013 -0.00009 2.11331 A41 2.09670 -0.00001 0.00001 -0.00007 -0.00006 2.09664 A42 2.07291 0.00003 -0.00005 0.00020 0.00015 2.07306 A43 2.12146 0.00002 0.00004 0.00005 0.00009 2.12155 A44 2.10106 0.00000 0.00004 -0.00003 0.00000 2.10106 A45 2.06020 -0.00002 -0.00008 -0.00001 -0.00009 2.06011 A46 2.11000 0.00001 0.00002 0.00001 0.00003 2.11003 A47 2.09340 -0.00000 -0.00003 0.00001 -0.00002 2.09338 A48 2.07958 -0.00000 0.00001 -0.00002 -0.00002 2.07957 A49 2.10059 0.00001 0.00003 0.00001 0.00004 2.10064 A50 2.08669 -0.00000 0.00000 -0.00002 -0.00002 2.08667 A51 2.09589 -0.00000 -0.00003 0.00001 -0.00002 2.09587 A52 2.08402 -0.00001 -0.00003 -0.00002 -0.00005 2.08397 A53 2.09941 0.00000 0.00000 0.00000 0.00001 2.09941 A54 2.09973 0.00000 0.00003 0.00002 0.00004 2.09977 A55 2.09996 0.00000 0.00001 -0.00000 0.00001 2.09997 A56 2.09598 0.00000 0.00001 0.00001 0.00002 2.09600 A57 2.08716 -0.00000 -0.00003 -0.00000 -0.00003 2.08713 A58 2.11151 0.00001 0.00005 0.00001 0.00006 2.11157 A59 2.07813 0.00000 -0.00001 0.00004 0.00003 2.07817 A60 2.09307 -0.00001 -0.00004 -0.00005 -0.00010 2.09298 A61 2.18890 -0.00001 0.00000 -0.00004 -0.00004 2.18886 A62 1.93816 -0.00003 -0.00004 -0.00002 -0.00006 1.93810 A63 2.15569 0.00004 0.00004 0.00006 0.00010 2.15578 A64 2.00899 -0.00002 -0.00007 -0.00001 -0.00008 2.00891 A65 1.84178 -0.00001 0.00000 -0.00004 -0.00004 1.84175 A66 1.92695 -0.00000 -0.00007 0.00005 -0.00002 1.92693 A67 1.92611 -0.00001 -0.00001 -0.00004 -0.00005 1.92606 A68 1.93240 0.00000 0.00002 -0.00002 -0.00000 1.93240 A69 1.93291 0.00001 0.00006 0.00001 0.00007 1.93298 A70 1.90337 0.00001 -0.00000 0.00003 0.00003 1.90340 A71 2.19941 0.00001 -0.00002 0.00002 -0.00000 2.19941 A72 1.92070 -0.00001 0.00001 -0.00000 0.00001 1.92071 A73 2.16293 0.00000 0.00000 -0.00002 -0.00002 2.16291 A74 2.00562 0.00001 0.00002 -0.00001 0.00001 2.00563 A75 1.84253 -0.00000 -0.00003 -0.00000 -0.00003 1.84250 A76 1.93052 -0.00000 -0.00001 -0.00002 -0.00002 1.93050 A77 1.91504 0.00001 0.00003 0.00001 0.00004 1.91509 A78 1.93298 0.00000 0.00000 0.00000 0.00001 1.93299 A79 1.93185 0.00000 0.00003 -0.00002 0.00001 1.93186 A80 1.91019 -0.00000 -0.00003 0.00002 -0.00001 1.91018 D1 -0.83394 -0.00001 -0.00015 0.00008 -0.00007 -0.83401 D2 -3.04868 -0.00001 -0.00008 0.00015 0.00007 -3.04861 D3 1.22437 -0.00000 -0.00006 0.00011 0.00005 1.22442 D4 1.32032 0.00001 0.00009 0.00004 0.00012 1.32045 D5 -0.89442 0.00001 0.00016 0.00011 0.00027 -0.89415 D6 -2.90455 0.00001 0.00017 0.00007 0.00025 -2.90430 D7 -2.92749 0.00000 0.00005 0.00014 0.00019 -2.92730 D8 1.14095 0.00000 0.00012 0.00021 0.00033 1.14128 D9 -0.86918 0.00001 0.00014 0.00018 0.00031 -0.86887 D10 0.61300 -0.00000 -0.00031 0.00007 -0.00024 0.61276 D11 -2.59946 -0.00000 -0.00038 0.00039 0.00001 -2.59945 D12 -1.55867 -0.00000 -0.00063 0.00020 -0.00042 -1.55910 D13 1.51205 0.00000 -0.00070 0.00053 -0.00017 1.51188 D14 2.66672 -0.00000 -0.00064 0.00027 -0.00037 2.66635 D15 -0.54574 -0.00000 -0.00071 0.00059 -0.00012 -0.54586 D16 -1.39597 -0.00001 -0.00003 0.00046 0.00043 -1.39554 D17 1.76392 0.00001 0.00051 0.00035 0.00086 1.76478 D18 0.76531 -0.00001 0.00019 0.00030 0.00049 0.76580 D19 -2.35799 0.00001 0.00072 0.00020 0.00093 -2.35706 D20 2.85761 -0.00001 0.00017 0.00016 0.00033 2.85793 D21 -0.26569 0.00001 0.00070 0.00006 0.00076 -0.26493 D22 0.56350 0.00002 0.00030 -0.00001 0.00028 0.56379 D23 -2.69356 0.00002 0.00055 -0.00006 0.00049 -2.69307 D24 2.73300 -0.00002 0.00007 -0.00011 -0.00004 2.73296 D25 -0.52407 -0.00002 0.00033 -0.00016 0.00017 -0.52390 D26 -1.47068 0.00000 0.00030 -0.00013 0.00017 -1.47051 D27 1.55544 0.00000 0.00056 -0.00018 0.00038 1.55582 D28 1.24222 -0.00001 -0.00099 -0.00057 -0.00155 1.24067 D29 -1.86825 0.00000 -0.00084 -0.00046 -0.00131 -1.86955 D30 -0.95918 -0.00001 -0.00089 -0.00051 -0.00140 -0.96058 D31 2.21353 0.00000 -0.00075 -0.00040 -0.00115 2.21238 D32 -3.04729 -0.00001 -0.00111 -0.00047 -0.00158 -3.04887 D33 0.12542 -0.00001 -0.00097 -0.00036 -0.00133 0.12409 D34 3.03169 -0.00000 0.00001 -0.00004 -0.00003 3.03166 D35 -0.03358 -0.00000 -0.00013 0.00001 -0.00012 -0.03371 D36 0.00610 -0.00000 -0.00025 -0.00000 -0.00025 0.00585 D37 -3.05917 -0.00001 -0.00039 0.00005 -0.00034 -3.05951 D38 -0.62273 0.00001 0.00088 0.00009 0.00098 -0.62175 D39 2.55243 0.00001 0.00086 0.00014 0.00099 2.55342 D40 2.39775 0.00001 0.00113 0.00006 0.00119 2.39894 D41 -0.71028 0.00001 0.00111 0.00010 0.00121 -0.70907 D42 -0.23224 -0.00000 -0.00030 0.00008 -0.00022 -0.23246 D43 2.92621 -0.00000 -0.00002 -0.00018 -0.00020 2.92601 D44 2.98440 -0.00001 -0.00044 0.00012 -0.00032 2.98409 D45 -0.14033 -0.00001 -0.00016 -0.00014 -0.00029 -0.14063 D46 -0.09500 0.00001 0.00049 -0.00011 0.00039 -0.09462 D47 3.12080 0.00001 0.00056 -0.00044 0.00012 3.12092 D48 3.02928 0.00001 0.00020 0.00017 0.00037 3.02965 D49 -0.03810 0.00001 0.00027 -0.00017 0.00010 -0.03800 D50 2.76270 -0.00000 -0.00034 0.00009 -0.00025 2.76245 D51 -0.37335 -0.00000 -0.00031 0.00002 -0.00029 -0.37365 D52 -0.45448 0.00000 -0.00041 0.00044 0.00003 -0.45445 D53 2.69266 -0.00000 -0.00039 0.00037 -0.00001 2.69264 D54 3.12557 -0.00000 0.00012 -0.00014 -0.00002 3.12555 D55 -0.04576 -0.00000 0.00003 -0.00006 -0.00003 -0.04579 D56 -0.02135 0.00000 0.00009 -0.00007 0.00002 -0.02133 D57 3.09050 -0.00000 0.00000 0.00001 0.00001 3.09050 D58 -3.12432 0.00000 -0.00008 0.00012 0.00004 -3.12427 D59 -0.00286 -0.00000 -0.00035 0.00028 -0.00007 -0.00293 D60 0.02264 0.00000 -0.00005 0.00005 0.00000 0.02264 D61 -3.13909 -0.00000 -0.00033 0.00022 -0.00011 -3.13920 D62 0.00795 -0.00000 -0.00006 0.00005 -0.00001 0.00794 D63 3.13569 -0.00000 0.00001 -0.00005 -0.00004 3.13565 D64 -3.10396 0.00000 0.00002 -0.00002 0.00000 -3.10395 D65 0.02377 -0.00000 0.00010 -0.00012 -0.00002 0.02375 D66 0.00485 -0.00000 -0.00001 -0.00001 -0.00002 0.00484 D67 3.13625 0.00000 0.00006 -0.00006 -0.00000 3.13625 D68 -3.12280 0.00000 -0.00008 0.00008 0.00001 -3.12279 D69 0.00859 0.00000 -0.00001 0.00003 0.00002 0.00862 D70 -0.00355 0.00000 0.00005 -0.00001 0.00004 -0.00351 D71 3.13860 0.00000 0.00005 -0.00002 0.00003 3.13862 D72 -3.13494 0.00000 -0.00002 0.00004 0.00002 -3.13492 D73 0.00721 0.00000 -0.00002 0.00003 0.00001 0.00722 D74 -0.01059 -0.00000 -0.00002 -0.00001 -0.00003 -0.01062 D75 -3.13232 0.00000 0.00026 -0.00017 0.00009 -3.13223 D76 3.13045 -0.00000 -0.00002 0.00000 -0.00002 3.13044 D77 0.00873 0.00000 0.00026 -0.00016 0.00010 0.00883 D78 -3.09455 0.00000 0.00007 0.00003 0.00009 -3.09445 D79 0.02532 -0.00000 -0.00005 -0.00007 -0.00012 0.02520 D80 0.01424 0.00000 0.00009 -0.00001 0.00008 0.01432 D81 3.13411 -0.00000 -0.00003 -0.00011 -0.00013 3.13397 D82 3.09652 -0.00000 -0.00004 -0.00006 -0.00010 3.09642 D83 -0.07783 -0.00001 -0.00018 -0.00014 -0.00032 -0.07815 D84 -0.01267 -0.00000 -0.00007 -0.00002 -0.00009 -0.01276 D85 3.09616 -0.00001 -0.00020 -0.00010 -0.00031 3.09586 D86 -0.00700 -0.00000 -0.00006 0.00004 -0.00002 -0.00702 D87 3.12911 -0.00000 -0.00004 0.00004 -0.00000 3.12911 D88 -3.12703 0.00000 0.00006 0.00013 0.00019 -3.12684 D89 0.00907 0.00000 0.00008 0.00014 0.00021 0.00929 D90 -0.00222 -0.00000 0.00000 -0.00003 -0.00003 -0.00225 D91 -3.13564 0.00000 0.00007 -0.00004 0.00003 -3.13561 D92 -3.13829 -0.00000 -0.00002 -0.00003 -0.00005 -3.13834 D93 0.01147 0.00000 0.00005 -0.00005 0.00001 0.01148 D94 0.00380 0.00000 0.00002 -0.00001 0.00002 0.00382 D95 -3.12365 0.00000 0.00009 -0.00006 0.00003 -3.12362 D96 3.13721 -0.00000 -0.00004 0.00001 -0.00004 3.13718 D97 0.00977 -0.00000 0.00002 -0.00004 -0.00003 0.00974 D98 0.00382 0.00000 0.00001 0.00003 0.00004 0.00386 D99 -3.10473 0.00000 0.00015 0.00011 0.00026 -3.10448 D100 3.13134 0.00000 -0.00005 0.00008 0.00003 3.13137 D101 0.02278 0.00000 0.00008 0.00016 0.00025 0.02303 D102 3.11011 -0.00001 -0.00019 0.00004 -0.00015 3.10996 D103 -0.00107 0.00000 -0.00005 0.00014 0.00010 -0.00097 D104 -3.13276 -0.00001 -0.00052 -0.00064 -0.00115 -3.13391 D105 -1.04400 -0.00001 -0.00053 -0.00066 -0.00119 -1.04519 D106 1.06150 -0.00001 -0.00058 -0.00061 -0.00119 1.06031 D107 -3.03947 -0.00001 -0.00031 -0.00010 -0.00041 -3.03988 D108 0.11996 0.00001 0.00021 -0.00020 0.00001 0.11997 D109 -3.10613 -0.00000 -0.00025 -0.00009 -0.00033 -3.10647 D110 -1.01433 -0.00000 -0.00026 -0.00009 -0.00035 -1.01468 D111 1.09477 -0.00000 -0.00028 -0.00007 -0.00035 1.09442 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005390 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.369825D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081340 -0.264336 -0.171125 2 6 0 0.015193 0.085597 1.351698 3 6 0 1.349703 -0.145146 2.059717 4 6 0 2.470415 0.059499 1.329984 5 1 0 3.441128 0.008990 1.815144 6 6 0 2.434765 0.437930 -0.069104 7 6 0 1.310010 0.361808 -0.819082 8 6 0 1.247947 0.765888 -2.236777 9 6 0 2.137864 1.727510 -2.757211 10 6 0 2.096227 2.098413 -4.097481 11 6 0 1.156840 1.526790 -4.959801 12 6 0 0.257805 0.584625 -4.460249 13 6 0 0.297101 0.212918 -3.116923 14 1 0 -0.409684 -0.529367 -2.759167 15 1 0 -0.480498 0.133175 -5.117857 16 1 0 1.121308 1.820289 -6.005334 17 1 0 2.791816 2.846838 -4.468259 18 1 0 2.851530 2.208544 -2.095134 19 1 0 3.364185 0.778906 -0.516416 20 6 0 1.409094 -0.429961 3.508172 21 6 0 0.514772 0.170493 4.414268 22 6 0 0.618465 -0.064590 5.784305 23 6 0 1.611169 -0.910507 6.281803 24 6 0 2.498898 -1.522146 5.394112 25 6 0 2.397962 -1.286929 4.024854 26 1 0 3.069459 -1.792727 3.337449 27 1 0 3.265534 -2.195974 5.767742 28 1 0 1.687486 -1.097337 7.349515 29 1 0 -0.076524 0.419663 6.465571 30 1 0 -0.256517 0.843263 4.049621 31 6 0 -1.151707 -0.668358 1.982234 32 8 0 -1.191755 -1.862416 2.177717 33 8 0 -2.174065 0.169957 2.267889 34 6 0 -3.339827 -0.458482 2.830225 35 1 0 -4.057281 0.346843 2.989501 36 1 0 -3.741951 -1.203470 2.139002 37 1 0 -3.089762 -0.946954 3.775494 38 1 0 -0.220710 1.157946 1.404180 39 6 0 0.070810 -1.785988 -0.412398 40 8 0 1.018061 -2.527404 -0.310724 41 8 0 -1.167859 -2.188530 -0.785463 42 6 0 -1.330061 -3.612119 -0.911202 43 1 0 -2.356453 -3.761102 -1.248379 44 1 0 -0.621218 -4.017368 -1.637512 45 1 0 -1.169388 -4.088736 0.058854 46 1 0 -0.829741 0.137291 -0.621373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563911 0.000000 3 C 2.568970 1.528218 0.000000 4 C 2.840049 2.455456 1.352917 0.000000 5 H 3.912563 3.457988 2.111311 1.086378 0.000000 6 C 2.458088 2.827923 2.459515 1.449803 2.178795 7 C 1.523660 2.542663 2.923365 2.460978 3.406655 8 C 2.586360 3.854820 4.393199 3.836039 4.669155 9 C 3.858055 4.907621 5.227890 4.426964 5.055516 10 C 5.005860 6.170550 6.595600 5.809868 6.413547 11 C 5.224582 6.573844 7.218462 6.590889 7.309007 12 C 4.375896 5.838375 6.650922 6.220788 7.060133 13 C 2.991998 4.479315 5.294694 4.951950 5.852502 14 H 2.647510 4.178267 5.144386 5.036158 6.003575 15 H 4.994380 6.488691 7.412466 7.091400 7.966246 16 H 6.282133 7.639278 8.304225 7.663378 8.355971 17 H 5.957470 7.014698 7.324352 6.441442 6.925038 18 H 4.182213 4.942911 5.005810 4.061414 4.525035 19 H 3.461886 3.896958 3.398304 2.173837 2.456596 20 C 3.915046 2.618996 1.477386 2.471938 2.681079 21 C 4.626313 3.104210 2.518065 3.653720 3.917281 22 C 5.982938 4.475991 3.796545 4.825567 4.871045 23 C 6.663196 5.276864 4.298855 5.118567 4.913783 24 C 6.196654 5.009464 3.786154 4.361140 4.005144 25 C 4.900885 3.834993 2.502854 3.013377 2.765939 26 H 4.855402 4.098762 2.702718 2.796339 2.387830 27 H 7.010026 5.939001 4.650350 5.041138 4.529429 28 H 7.735219 6.337957 5.385418 6.179483 5.910032 29 H 6.673718 5.125594 4.665264 5.743768 5.845425 30 H 4.376713 2.815434 2.741644 3.930251 4.400168 31 C 2.514078 1.525674 2.556718 3.751663 4.645520 32 O 3.113147 2.435937 3.069519 4.221836 5.009713 33 O 3.350261 2.374737 3.543949 4.739522 5.635716 34 C 4.555236 3.706511 4.762726 6.023117 6.872429 35 H 5.243212 4.397237 5.508360 6.741467 7.597329 36 H 4.564669 4.049404 5.201084 6.390860 7.291884 37 H 5.108585 4.072062 4.826555 6.157031 6.885443 38 H 2.143760 1.099244 2.143356 2.907618 3.859799 39 C 1.540697 2.572539 3.230987 3.492824 4.420739 40 O 2.453245 3.255330 3.377000 3.390180 4.101691 41 O 2.374959 3.337473 4.313766 4.771350 5.730184 42 C 3.707751 4.539111 5.294090 5.739975 6.581006 43 H 4.396667 5.213656 6.144447 6.674099 7.563777 44 H 4.090125 5.116123 5.705097 5.914817 6.680947 45 H 4.030290 4.527663 5.089319 5.663196 6.413484 46 H 1.092747 2.146997 3.466697 3.834693 4.918679 6 7 8 9 10 6 C 0.000000 7 C 1.354007 0.000000 8 C 2.492970 1.475463 0.000000 9 C 2.996179 2.511339 1.409795 0.000000 10 C 4.370313 3.792338 2.440783 1.391268 0.000000 11 C 5.170844 4.304207 2.828804 2.419524 1.397425 12 C 4.903349 3.796693 2.440710 2.782292 2.408932 13 C 3.729536 2.515596 1.408737 2.410765 2.784500 14 H 4.032740 2.741436 2.167561 3.403454 3.869871 15 H 5.837939 4.662366 3.418840 3.869156 3.397475 16 H 6.234975 5.390731 3.915331 3.404746 2.160491 17 H 5.028209 4.656996 3.419561 2.146680 1.086950 18 H 2.722787 2.723055 2.161666 1.085845 2.142896 19 H 1.086358 2.117832 2.727320 2.724863 4.021547 20 C 3.821275 4.400210 5.870304 6.666394 8.044302 21 C 4.884519 5.296883 6.717771 7.515906 8.869485 22 C 6.149298 6.653178 8.088492 8.858763 10.223114 23 C 6.544510 7.220253 8.689559 9.430817 10.817505 24 C 5.804544 6.600494 8.064145 8.782635 10.166657 25 C 4.442633 5.231223 6.689142 7.426365 8.804766 26 H 4.121077 5.001444 6.398157 7.099635 8.447860 27 H 6.457275 7.331615 8.770155 9.451994 10.822739 28 H 7.612581 8.306478 9.775572 10.503738 11.891746 29 H 7.000635 7.415659 8.809368 9.574638 10.914079 30 H 4.936718 5.137127 6.464380 7.269657 8.572402 31 C 4.277224 3.868936 5.061172 6.246903 7.427451 32 O 4.846798 4.492974 5.687521 6.951795 8.116472 33 O 5.174424 4.658861 5.688350 6.802230 7.903941 34 C 6.523464 5.967521 6.944154 8.124229 9.169597 35 H 7.177048 6.581288 7.458889 8.562170 9.547721 36 H 6.761786 6.059923 6.922781 8.193642 9.158628 37 H 6.871625 6.494689 7.609004 8.783909 9.907193 38 H 3.120983 2.814220 3.945533 4.817099 6.043257 39 C 3.263732 2.512775 3.350535 4.702715 5.724572 40 O 3.295245 2.948086 3.822081 5.034238 6.074550 41 O 4.515569 3.556007 4.083015 5.490989 6.324681 42 C 5.593384 4.771851 5.250735 6.629170 7.382547 43 H 6.479069 5.534044 5.870457 7.252608 7.891619 44 H 5.625710 4.855580 5.170341 6.470694 7.130128 45 H 5.787659 5.169674 5.889041 7.259260 8.137578 46 H 3.324513 2.160563 2.705818 3.987139 4.948799 11 12 13 14 15 11 C 0.000000 12 C 1.394809 0.000000 13 C 2.421076 1.394358 0.000000 14 H 3.394786 2.140141 1.085598 0.000000 15 H 2.155927 1.086897 2.148198 2.450999 0.000000 16 H 1.086528 2.158655 3.406740 4.289805 2.489930 17 H 2.158074 3.396893 3.871336 4.956749 4.300463 18 H 3.397511 3.867596 3.398777 4.309596 4.954434 19 H 5.017507 5.024059 4.060786 4.580786 6.030905 20 C 8.694773 8.114838 6.748460 6.526667 8.848506 21 C 9.493417 8.887891 7.534456 7.266540 9.584016 22 C 10.874656 10.271438 8.911349 8.617658 10.959195 23 C 11.511754 10.929716 9.556407 9.271906 11.636863 24 C 10.876610 10.323246 8.960807 8.713289 11.050718 25 C 9.496390 8.948741 7.593954 7.381038 9.689757 26 H 9.139019 8.623300 7.305307 7.132268 9.370352 27 H 11.549275 11.017712 9.672209 9.433610 11.745380 28 H 12.597099 12.014305 10.639373 10.339544 12.714152 29 H 11.544958 10.932179 9.592004 9.279410 11.594010 30 H 9.145188 8.529321 7.215482 6.947458 9.197665 31 C 7.638057 6.712844 5.373741 4.801125 7.176647 32 O 8.242984 7.221623 5.878514 5.173150 7.596951 33 O 8.073130 7.166156 5.924923 5.373396 7.577517 34 C 9.211179 8.196465 7.003328 6.311265 8.467457 35 H 9.579704 8.612507 7.501133 6.864393 8.863875 36 H 9.046849 7.921202 6.778263 5.962422 8.067570 37 H 10.022894 9.021053 7.766695 7.075237 9.330949 38 H 6.521805 5.911785 4.647750 4.496242 6.607163 39 C 5.729995 4.694664 3.370651 2.705050 5.111602 40 O 6.170062 5.242259 3.987970 3.467778 5.694988 41 O 6.052514 4.819435 3.653596 2.687593 4.963105 42 C 6.998873 5.720989 4.705717 3.710179 5.696045 43 H 7.353889 6.002982 5.130852 4.064049 5.801505 44 H 6.703491 5.469814 4.574635 3.670014 5.418451 45 H 7.882409 6.655785 5.544401 4.602988 6.715463 46 H 4.969826 4.014951 2.739209 2.278386 4.510028 16 17 18 19 20 16 H 0.000000 17 H 2.491385 0.000000 18 H 4.293492 2.458192 0.000000 19 H 6.020232 4.496778 2.190669 0.000000 20 C 9.780248 8.733429 6.359196 4.634766 0.000000 21 C 10.566827 9.552332 7.210161 5.727213 1.407611 22 C 11.949946 10.877267 8.499370 6.924562 2.437083 23 C 12.596466 11.448817 9.024414 7.221008 2.822195 24 C 11.958971 10.790745 8.374438 6.401398 2.436659 25 C 10.577775 9.453895 7.062458 5.081771 1.406845 26 H 10.204743 9.084698 6.750602 4.642460 2.154783 27 H 12.622734 11.420599 9.021974 6.953437 3.416259 28 H 13.681561 12.507432 10.073989 8.258601 3.908812 29 H 12.606349 11.561453 9.222759 7.792027 3.416890 30 H 10.195838 9.266117 7.020111 5.827720 2.165301 31 C 8.669556 8.337676 6.397453 5.360141 2.990489 32 O 9.266872 9.067244 7.153890 5.915364 3.253683 33 O 9.057003 8.786431 6.960490 6.228595 3.838911 34 C 10.156851 10.089106 8.348958 7.594400 4.797154 35 H 10.483124 10.429683 8.777877 8.219264 5.545603 36 H 9.956134 10.136617 8.546563 7.840806 5.385742 37 H 11.002515 10.814124 8.928628 7.940561 4.536348 38 H 7.559141 6.812724 4.773637 4.084585 3.099112 39 C 6.737189 6.731787 5.149786 4.175623 4.358977 40 O 7.165311 7.022377 5.382838 4.059347 4.374488 41 O 6.968355 7.388974 6.099589 5.423789 5.307405 42 C 7.840309 8.447523 7.264126 6.439946 6.095898 43 H 8.116364 8.974250 7.967231 7.339833 6.921028 44 H 7.496166 8.171857 7.143625 6.335972 6.593157 45 H 8.771445 9.180854 7.775808 6.676688 5.650929 46 H 5.968761 5.937664 4.473681 4.244020 4.731522 21 22 23 24 25 21 C 0.000000 22 C 1.393921 0.000000 23 C 2.420400 1.395902 0.000000 24 C 2.786014 2.410964 1.396481 0.000000 25 C 2.412908 2.785030 2.419618 1.392976 0.000000 26 H 3.397087 3.870522 3.402079 2.151422 1.085940 27 H 3.872822 3.398536 2.157222 1.086911 2.148652 28 H 3.405631 2.158531 1.086618 2.159272 3.405010 29 H 2.149316 1.087030 2.156718 3.398741 3.872032 30 H 1.086496 2.144509 3.398028 3.872354 3.403614 31 C 3.065227 4.237191 5.116484 5.069199 4.141869 32 O 3.470896 4.417754 5.060240 4.907331 4.077888 33 O 3.440464 4.496489 5.622002 5.871377 5.110076 34 C 4.214586 4.954777 6.052279 6.464952 5.919095 35 H 4.792153 5.462857 6.674692 7.229022 6.738793 36 H 5.018396 5.796422 6.775288 7.045955 6.423545 37 H 3.827451 4.308693 5.327444 5.846699 5.503896 38 H 3.252173 4.624317 5.605844 5.522564 4.438782 39 C 5.227009 6.454631 6.924701 6.299268 5.035266 40 O 5.464202 6.585933 6.813776 5.979011 4.715946 41 O 5.952600 7.131895 7.700817 7.216392 6.055337 42 C 6.787650 7.823780 8.227324 7.667196 6.608276 43 H 7.467728 8.483690 8.976166 8.527019 7.518842 44 H 7.446657 8.499684 8.794980 8.087335 6.973746 45 H 6.320369 7.222946 7.520487 6.964817 6.025385 46 H 5.212149 6.570446 7.396604 7.072455 5.833857 26 27 28 29 30 26 H 0.000000 27 H 2.471311 0.000000 28 H 4.300011 2.489828 0.000000 29 H 4.957522 4.300915 2.488850 0.000000 30 H 4.303226 4.959208 4.293527 2.459401 0.000000 31 C 4.573736 6.014625 6.087097 4.737101 2.713016 32 O 4.416762 5.732972 5.968489 4.983706 3.420438 33 O 5.700056 6.887369 6.506960 4.699210 2.702758 34 C 6.566311 7.434964 6.790139 4.963470 3.562060 35 H 7.449112 8.234572 7.355116 5.285339 3.976946 36 H 6.941096 7.953469 7.525922 5.898231 4.470776 37 H 6.232433 6.776348 5.968110 4.264243 3.362633 38 H 4.823818 6.514857 6.638865 5.116985 2.664332 39 C 4.801385 6.969109 7.958340 7.224477 5.189385 40 O 4.249371 6.489125 7.821284 7.470041 5.656727 41 O 5.925363 7.911987 8.690314 7.782749 5.779304 42 C 6.380988 8.230022 9.147085 8.499612 6.753717 43 H 7.371896 9.125916 9.867770 9.065424 7.326576 44 H 6.581821 8.559329 9.727453 9.254399 7.490142 45 H 5.829980 7.472783 8.382358 7.909870 6.409693 46 H 5.882262 7.939534 8.449603 7.132451 4.758694 31 32 33 34 35 31 C 0.000000 32 O 1.210617 0.000000 33 O 1.352622 2.259116 0.000000 34 C 2.356057 2.647831 1.438804 0.000000 35 H 3.238453 3.708242 2.024479 1.090256 0.000000 36 H 2.649582 2.634238 2.088343 1.092932 1.796177 37 H 2.655080 2.644502 2.087788 1.093010 1.796605 38 H 2.129857 3.265560 2.353235 3.791482 4.229706 39 C 2.911684 2.882465 4.006136 4.889715 5.758734 40 O 3.663551 3.393794 4.910670 5.756491 6.701633 41 O 3.157741 2.981167 3.987213 4.558916 5.387692 42 C 4.131526 3.552747 5.012291 5.289883 6.190847 43 H 4.631775 4.086523 5.277370 5.339413 6.142284 44 H 4.959823 4.418745 5.932721 6.325913 7.229254 45 H 3.924116 3.073529 4.901599 5.056683 6.050039 46 H 2.744358 3.459016 3.186866 4.309177 4.847612 36 37 38 39 40 36 H 0.000000 37 H 1.780241 0.000000 38 H 4.302951 4.276119 0.000000 39 C 4.624512 5.313344 3.471554 0.000000 40 O 5.514678 6.005765 4.249384 1.207196 0.000000 41 O 4.018556 5.102700 4.109809 1.354813 2.262401 42 C 4.574117 5.671399 5.417119 2.354995 2.655345 43 H 4.464912 5.804866 5.982851 3.239066 3.713294 44 H 5.649695 6.694907 6.016326 2.637966 2.582168 45 H 4.389744 5.231829 5.498869 2.657596 2.712799 46 H 4.230635 5.061197 2.348515 2.133932 3.257526 41 42 43 44 45 41 O 0.000000 42 C 1.438307 0.000000 43 H 2.024854 1.090580 0.000000 44 H 2.090324 1.092800 1.796702 0.000000 45 H 2.079341 1.092698 1.795920 1.784165 0.000000 46 H 2.355991 3.793731 4.233374 4.282197 4.293876 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879794 0.372897 -0.201823 2 6 0 0.557804 0.082517 -0.744789 3 6 0 1.230425 -1.080444 -0.016398 4 6 0 0.422758 -2.071396 0.426403 5 1 0 0.861797 -2.966623 0.857714 6 6 0 -1.017978 -2.035821 0.268475 7 6 0 -1.687324 -0.914158 -0.088152 8 6 0 -3.149641 -0.864520 -0.278301 9 6 0 -3.875226 -2.019991 -0.633174 10 6 0 -5.256524 -1.983089 -0.795280 11 6 0 -5.957015 -0.787111 -0.617109 12 6 0 -5.254978 0.370233 -0.280669 13 6 0 -3.870420 0.335379 -0.119365 14 1 0 -3.352595 1.250334 0.151258 15 1 0 -5.785353 1.308671 -0.141450 16 1 0 -7.035148 -0.757509 -0.748627 17 1 0 -5.787701 -2.889300 -1.074730 18 1 0 -3.344537 -2.950602 -0.810352 19 1 0 -1.563116 -2.954802 0.464621 20 6 0 2.701873 -1.185481 0.064093 21 6 0 3.528647 -0.780457 -1.000693 22 6 0 4.912033 -0.937284 -0.932383 23 6 0 5.503730 -1.493952 0.202763 24 6 0 4.697354 -1.890401 1.271756 25 6 0 3.314577 -1.736168 1.204510 26 1 0 2.696634 -2.014556 2.052986 27 1 0 5.147572 -2.309687 2.167791 28 1 0 6.582707 -1.610565 0.257069 29 1 0 5.528910 -0.627642 -1.772155 30 1 0 3.087671 -0.357708 -1.899190 31 6 0 1.367986 1.374969 -0.715566 32 8 0 1.774604 1.925583 0.282972 33 8 0 1.548791 1.863227 -1.963965 34 6 0 2.269544 3.106477 -2.034686 35 1 0 2.317313 3.356179 -3.094886 36 1 0 1.742179 3.884892 -1.477501 37 1 0 3.273499 2.988081 -1.619081 38 1 0 0.429864 -0.200409 -1.799266 39 6 0 -0.845547 1.100188 1.155977 40 8 0 -0.659296 0.585978 2.232184 41 8 0 -1.080848 2.422818 0.980475 42 6 0 -0.943194 3.225278 2.166155 43 1 0 -1.198592 4.241326 1.863197 44 1 0 -1.619074 2.873328 2.949436 45 1 0 0.087322 3.177371 2.526336 46 1 0 -1.349897 1.052381 -0.916946 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3530019 0.1305604 0.1138545 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.5349404786 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.43D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000071 0.000040 -0.000052 Ang= -0.01 deg. 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) = -1151.27294785 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000022 -0.000008810 -0.000003816 2 6 0.000001685 0.000001759 0.000002031 3 6 0.000001252 0.000005166 0.000008610 4 6 -0.000002310 -0.000004651 -0.000001011 5 1 0.000001661 -0.000003412 -0.000001126 6 6 0.000004172 0.000002787 0.000001146 7 6 0.000001226 -0.000003862 -0.000002872 8 6 -0.000002456 0.000000407 0.000006004 9 6 0.000007476 0.000005998 -0.000006959 10 6 0.000002403 -0.000000073 0.000002654 11 6 -0.000001469 -0.000002273 0.000001682 12 6 -0.000001490 0.000001223 -0.000003182 13 6 -0.000007466 -0.000003137 0.000003020 14 1 0.000003491 0.000000938 0.000000867 15 1 0.000000626 0.000000707 -0.000002143 16 1 -0.000000464 0.000000929 -0.000000696 17 1 -0.000001849 0.000001516 -0.000002641 18 1 -0.000004556 -0.000001647 -0.000000593 19 1 -0.000003950 0.000002324 0.000000710 20 6 -0.000004022 0.000003110 -0.000008877 21 6 -0.000002961 -0.000002885 0.000000048 22 6 0.000002626 0.000000214 0.000003819 23 6 -0.000001790 0.000001185 0.000000605 24 6 0.000000685 -0.000000593 -0.000002720 25 6 0.000006893 0.000000160 0.000004033 26 1 -0.000000054 -0.000002619 -0.000000043 27 1 0.000001303 0.000000017 -0.000000430 28 1 0.000000520 -0.000000511 0.000000442 29 1 -0.000000743 -0.000000721 0.000000168 30 1 0.000004505 0.000000619 0.000003540 31 6 0.000002880 0.000007892 -0.000006784 32 8 -0.000004998 -0.000006755 0.000005902 33 8 -0.000007920 -0.000003867 -0.000013710 34 6 -0.000000976 0.000002348 0.000014906 35 1 0.000000456 0.000000467 0.000001546 36 1 -0.000000368 0.000002610 -0.000004590 37 1 0.000001640 -0.000004691 -0.000002548 38 1 0.000003060 0.000001063 -0.000000487 39 6 -0.000001764 -0.000002107 0.000019115 40 8 0.000003870 0.000004197 -0.000007531 41 8 -0.000001852 0.000002947 -0.000008884 42 6 -0.000001303 -0.000002656 0.000001686 43 1 -0.000000227 0.000001701 -0.000000092 44 1 0.000000481 -0.000000461 -0.000000621 45 1 0.000002074 -0.000000354 0.000000287 46 1 0.000000023 0.000003803 -0.000000467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019115 RMS 0.000004094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014107 RMS 0.000003117 Search for a local minimum. Step number 25 out of a maximum of 249 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 15 16 17 18 19 20 21 22 23 24 25 DE= -1.85D-07 DEPred=-1.37D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 5.22D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 -1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 0 0 ITU= 1 0 1 1 0 Eigenvalues --- 0.00138 0.00482 0.00653 0.00719 0.00787 Eigenvalues --- 0.01289 0.01470 0.01608 0.01790 0.01859 Eigenvalues --- 0.02129 0.02212 0.02442 0.02628 0.02668 Eigenvalues --- 0.02713 0.02721 0.02736 0.02759 0.02782 Eigenvalues --- 0.02793 0.02817 0.02826 0.02830 0.02866 Eigenvalues --- 0.02871 0.02873 0.02879 0.02890 0.02891 Eigenvalues --- 0.02904 0.02907 0.02942 0.03703 0.04354 Eigenvalues --- 0.04711 0.04966 0.05509 0.05836 0.06250 Eigenvalues --- 0.06705 0.10303 0.10351 0.10748 0.10783 Eigenvalues --- 0.12721 0.15331 0.15663 0.15725 0.15889 Eigenvalues --- 0.15970 0.15987 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16017 0.16036 Eigenvalues --- 0.16099 0.16115 0.16125 0.16188 0.17405 Eigenvalues --- 0.20148 0.20683 0.21934 0.21989 0.22007 Eigenvalues --- 0.22017 0.22623 0.23058 0.23500 0.24612 Eigenvalues --- 0.24781 0.24889 0.24970 0.25002 0.25212 Eigenvalues --- 0.25883 0.26259 0.27051 0.27772 0.28882 Eigenvalues --- 0.29413 0.30482 0.31457 0.31789 0.31926 Eigenvalues --- 0.31945 0.32013 0.32047 0.32070 0.32158 Eigenvalues --- 0.32930 0.33120 0.33129 0.33161 0.33190 Eigenvalues --- 0.33229 0.33419 0.33608 0.33673 0.33688 Eigenvalues --- 0.33752 0.34301 0.35392 0.38770 0.43812 Eigenvalues --- 0.44771 0.47814 0.48887 0.49914 0.50069 Eigenvalues --- 0.50912 0.51603 0.52079 0.52480 0.52581 Eigenvalues --- 0.54008 0.54877 0.55368 0.56076 0.56338 Eigenvalues --- 0.56405 0.56633 0.57282 0.57400 0.59927 Eigenvalues --- 0.99114 0.99303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-5.12973768D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.06663 -0.48590 0.78407 -0.39763 0.05268 RFO-DIIS coefs: -0.01986 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00056379 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95536 0.00000 0.00004 -0.00002 0.00002 2.95538 R2 2.87930 -0.00000 0.00001 -0.00000 0.00000 2.87930 R3 2.91150 -0.00000 -0.00005 0.00001 -0.00003 2.91146 R4 2.06499 0.00000 0.00002 -0.00001 0.00000 2.06500 R5 2.88791 0.00001 0.00001 0.00000 0.00002 2.88793 R6 2.88311 0.00001 0.00000 -0.00001 -0.00001 2.88310 R7 2.07727 0.00000 -0.00001 0.00001 -0.00000 2.07727 R8 2.55664 0.00000 0.00002 -0.00000 0.00002 2.55666 R9 2.79186 0.00000 -0.00000 -0.00001 -0.00001 2.79184 R10 2.05296 0.00000 -0.00000 0.00000 0.00000 2.05296 R11 2.73973 0.00000 -0.00001 0.00002 0.00001 2.73974 R12 2.55870 0.00000 0.00000 0.00000 0.00000 2.55871 R13 2.05292 -0.00000 0.00000 -0.00001 -0.00001 2.05291 R14 2.78822 0.00000 0.00004 -0.00000 0.00003 2.78826 R15 2.66413 0.00001 0.00003 -0.00001 0.00002 2.66415 R16 2.66213 0.00000 0.00001 -0.00001 -0.00001 2.66212 R17 2.62912 0.00000 -0.00001 0.00000 -0.00001 2.62911 R18 2.05195 -0.00000 0.00000 -0.00002 -0.00001 2.05194 R19 2.64075 0.00000 0.00003 -0.00002 0.00001 2.64076 R20 2.05404 0.00000 -0.00000 0.00000 0.00000 2.05404 R21 2.63581 -0.00000 -0.00001 -0.00001 -0.00001 2.63579 R22 2.05324 0.00000 -0.00000 0.00001 0.00000 2.05324 R23 2.63496 0.00000 0.00002 -0.00000 0.00002 2.63497 R24 2.05394 0.00000 0.00000 0.00000 0.00000 2.05394 R25 2.05148 -0.00000 -0.00000 -0.00001 -0.00001 2.05147 R26 2.66000 0.00000 0.00006 -0.00004 0.00002 2.66002 R27 2.65855 0.00001 0.00003 -0.00001 0.00002 2.65857 R28 2.63413 0.00000 -0.00001 0.00001 -0.00001 2.63412 R29 2.05318 -0.00000 -0.00002 0.00001 -0.00001 2.05317 R30 2.63787 -0.00000 0.00002 -0.00002 0.00000 2.63787 R31 2.05419 0.00000 0.00000 0.00000 0.00000 2.05419 R32 2.63897 0.00000 -0.00000 -0.00000 -0.00000 2.63896 R33 2.05341 0.00000 -0.00000 0.00000 0.00000 2.05341 R34 2.63234 -0.00000 -0.00000 -0.00001 -0.00001 2.63234 R35 2.05396 0.00000 -0.00000 0.00000 0.00000 2.05397 R36 2.05213 0.00000 -0.00000 0.00000 0.00000 2.05213 R37 2.28773 0.00001 -0.00001 0.00001 0.00001 2.28774 R38 2.55609 0.00000 0.00004 -0.00002 0.00002 2.55611 R39 2.71895 0.00000 0.00001 0.00000 0.00001 2.71896 R40 2.06029 0.00000 -0.00000 0.00000 0.00000 2.06029 R41 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R42 2.06549 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R43 2.28127 -0.00000 0.00001 -0.00001 0.00001 2.28128 R44 2.56022 0.00000 -0.00001 -0.00000 -0.00001 2.56022 R45 2.71801 0.00000 0.00001 0.00000 0.00001 2.71801 R46 2.06090 -0.00000 -0.00000 0.00000 -0.00000 2.06090 R47 2.06509 0.00000 -0.00000 0.00001 0.00000 2.06510 R48 2.06490 0.00000 -0.00000 0.00001 0.00000 2.06490 A1 1.93504 0.00000 -0.00007 0.00003 -0.00004 1.93500 A2 1.95324 0.00000 0.00011 -0.00003 0.00008 1.95332 A3 1.85845 -0.00000 -0.00007 0.00003 -0.00004 1.85841 A4 1.92280 -0.00000 0.00001 -0.00000 0.00001 1.92281 A5 1.92418 -0.00000 -0.00002 -0.00001 -0.00003 1.92415 A6 1.86792 0.00000 0.00004 -0.00001 0.00003 1.86795 A7 1.96103 -0.00000 -0.00003 -0.00001 -0.00004 1.96099 A8 1.90096 -0.00001 -0.00012 0.00002 -0.00009 1.90087 A9 1.84819 0.00000 -0.00004 0.00001 -0.00003 1.84815 A10 1.98429 0.00001 0.00008 0.00007 0.00015 1.98444 A11 1.88870 -0.00000 0.00007 -0.00009 -0.00002 1.88868 A12 1.87362 -0.00000 0.00004 -0.00001 0.00003 1.87365 A13 2.03828 -0.00000 -0.00011 0.00000 -0.00011 2.03817 A14 2.11582 0.00001 0.00013 0.00001 0.00014 2.11596 A15 2.12313 -0.00001 -0.00001 -0.00002 -0.00003 2.12310 A16 2.08548 -0.00000 0.00003 -0.00002 0.00001 2.08549 A17 2.14079 0.00000 0.00003 -0.00001 0.00002 2.14081 A18 2.05451 -0.00000 -0.00006 0.00003 -0.00003 2.05448 A19 2.14156 -0.00000 -0.00001 0.00000 -0.00001 2.14154 A20 2.04681 0.00000 -0.00003 0.00002 -0.00001 2.04680 A21 2.09470 -0.00000 0.00004 -0.00002 0.00002 2.09472 A22 2.04588 -0.00000 -0.00004 0.00000 -0.00003 2.04585 A23 2.07972 -0.00001 0.00003 -0.00005 -0.00003 2.07970 A24 2.15526 0.00001 0.00000 0.00005 0.00006 2.15532 A25 2.11175 0.00001 -0.00000 0.00005 0.00004 2.11180 A26 2.11906 -0.00001 0.00001 -0.00005 -0.00004 2.11902 A27 2.05236 -0.00000 -0.00001 0.00001 -0.00000 2.05236 A28 2.11598 -0.00000 0.00000 -0.00001 -0.00000 2.11598 A29 2.08514 -0.00000 0.00001 -0.00001 -0.00000 2.08514 A30 2.08168 0.00000 -0.00001 0.00002 0.00000 2.08169 A31 2.10079 -0.00000 0.00001 -0.00001 0.00000 2.10079 A32 2.08636 0.00000 -0.00001 0.00003 0.00002 2.08638 A33 2.09595 -0.00000 0.00000 -0.00002 -0.00002 2.09593 A34 2.08127 0.00000 -0.00001 0.00002 0.00001 2.08128 A35 2.10051 -0.00000 -0.00000 -0.00001 -0.00001 2.10050 A36 2.10136 -0.00000 0.00001 -0.00001 0.00000 2.10137 A37 2.10243 -0.00000 0.00002 -0.00002 -0.00001 2.10243 A38 2.09637 -0.00000 0.00001 -0.00002 -0.00001 2.09636 A39 2.08439 0.00000 -0.00003 0.00004 0.00001 2.08440 A40 2.11331 -0.00000 -0.00000 0.00001 0.00000 2.11332 A41 2.09664 -0.00000 0.00001 -0.00003 -0.00002 2.09662 A42 2.07306 0.00000 -0.00001 0.00002 0.00001 2.07307 A43 2.12155 0.00001 0.00006 -0.00000 0.00005 2.12160 A44 2.10106 -0.00001 -0.00001 -0.00001 -0.00002 2.10104 A45 2.06011 -0.00001 -0.00005 0.00002 -0.00003 2.06007 A46 2.11003 0.00000 0.00001 0.00001 0.00002 2.11004 A47 2.09338 0.00000 -0.00001 0.00001 0.00000 2.09338 A48 2.07957 -0.00000 -0.00000 -0.00001 -0.00002 2.07955 A49 2.10064 0.00000 0.00002 -0.00002 0.00001 2.10064 A50 2.08667 -0.00000 -0.00000 0.00000 -0.00000 2.08667 A51 2.09587 -0.00000 -0.00002 0.00002 -0.00001 2.09586 A52 2.08397 -0.00000 -0.00002 0.00001 -0.00001 2.08396 A53 2.09941 0.00000 0.00000 -0.00000 0.00000 2.09941 A54 2.09977 0.00000 0.00002 -0.00001 0.00001 2.09979 A55 2.09997 0.00000 0.00001 0.00000 0.00001 2.09997 A56 2.09600 -0.00000 0.00001 -0.00000 0.00001 2.09601 A57 2.08713 -0.00000 -0.00001 0.00000 -0.00001 2.08712 A58 2.11157 0.00000 0.00003 -0.00002 0.00002 2.11159 A59 2.07817 0.00000 0.00000 0.00001 0.00001 2.07818 A60 2.09298 -0.00000 -0.00004 0.00001 -0.00003 2.09295 A61 2.18886 0.00001 -0.00001 0.00002 0.00002 2.18887 A62 1.93810 0.00000 0.00002 -0.00001 0.00001 1.93811 A63 2.15578 -0.00001 -0.00002 -0.00001 -0.00003 2.15575 A64 2.00891 0.00000 -0.00002 0.00000 -0.00001 2.00890 A65 1.84175 0.00000 -0.00000 0.00000 0.00000 1.84175 A66 1.92693 -0.00001 -0.00002 -0.00002 -0.00004 1.92689 A67 1.92606 0.00000 0.00001 0.00000 0.00001 1.92607 A68 1.93240 0.00000 -0.00001 -0.00001 -0.00001 1.93238 A69 1.93298 0.00000 0.00002 0.00002 0.00004 1.93302 A70 1.90340 0.00000 0.00000 0.00000 0.00000 1.90341 A71 2.19941 -0.00001 -0.00003 0.00000 -0.00002 2.19938 A72 1.92071 0.00000 0.00004 -0.00002 0.00002 1.92073 A73 2.16291 0.00000 -0.00001 0.00002 0.00000 2.16291 A74 2.00563 -0.00000 -0.00001 -0.00001 -0.00001 2.00562 A75 1.84250 -0.00000 -0.00000 -0.00001 -0.00002 1.84248 A76 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A77 1.91509 0.00000 -0.00001 0.00003 0.00002 1.91510 A78 1.93299 0.00000 0.00000 -0.00000 0.00000 1.93299 A79 1.93186 0.00000 0.00001 -0.00000 0.00001 1.93188 A80 1.91018 -0.00000 -0.00001 -0.00000 -0.00001 1.91017 D1 -0.83401 -0.00000 -0.00029 0.00001 -0.00029 -0.83430 D2 -3.04861 -0.00001 -0.00028 -0.00010 -0.00038 -3.04899 D3 1.22442 -0.00000 -0.00025 -0.00010 -0.00035 1.22407 D4 1.32045 -0.00000 -0.00025 0.00000 -0.00025 1.32020 D5 -0.89415 -0.00001 -0.00024 -0.00011 -0.00035 -0.89450 D6 -2.90430 -0.00000 -0.00021 -0.00011 -0.00032 -2.90462 D7 -2.92730 0.00000 -0.00018 -0.00001 -0.00020 -2.92750 D8 1.14128 -0.00000 -0.00017 -0.00012 -0.00029 1.14099 D9 -0.86887 0.00000 -0.00014 -0.00012 -0.00026 -0.86913 D10 0.61276 0.00000 0.00009 -0.00010 -0.00002 0.61274 D11 -2.59945 0.00000 0.00010 -0.00010 0.00000 -2.59945 D12 -1.55910 -0.00000 -0.00001 -0.00008 -0.00009 -1.55919 D13 1.51188 -0.00000 -0.00000 -0.00007 -0.00007 1.51181 D14 2.66635 -0.00000 -0.00006 -0.00006 -0.00012 2.66623 D15 -0.54586 -0.00000 -0.00005 -0.00005 -0.00010 -0.54596 D16 -1.39554 -0.00000 0.00001 0.00005 0.00006 -1.39548 D17 1.76478 0.00000 0.00029 -0.00006 0.00022 1.76501 D18 0.76580 -0.00000 0.00000 0.00006 0.00006 0.76587 D19 -2.35706 0.00001 0.00028 -0.00005 0.00023 -2.35683 D20 2.85793 -0.00001 0.00001 0.00004 0.00005 2.85798 D21 -0.26493 0.00000 0.00029 -0.00007 0.00021 -0.26471 D22 0.56379 -0.00000 0.00024 0.00004 0.00028 0.56407 D23 -2.69307 0.00000 0.00042 -0.00008 0.00034 -2.69273 D24 2.73296 -0.00000 0.00012 0.00012 0.00024 2.73320 D25 -0.52390 -0.00000 0.00030 -0.00000 0.00030 -0.52360 D26 -1.47051 -0.00000 0.00026 0.00010 0.00036 -1.47015 D27 1.55582 0.00000 0.00045 -0.00003 0.00042 1.55623 D28 1.24067 0.00000 -0.00019 0.00011 -0.00008 1.24059 D29 -1.86955 0.00000 -0.00006 -0.00002 -0.00008 -1.86964 D30 -0.96058 0.00000 -0.00011 0.00005 -0.00006 -0.96064 D31 2.21238 0.00000 0.00002 -0.00008 -0.00006 2.21232 D32 -3.04887 -0.00000 -0.00027 0.00012 -0.00015 -3.04903 D33 0.12409 -0.00000 -0.00014 -0.00001 -0.00015 0.12393 D34 3.03166 0.00000 0.00002 -0.00002 0.00000 3.03166 D35 -0.03371 0.00000 -0.00001 -0.00001 -0.00002 -0.03373 D36 0.00585 -0.00000 -0.00018 0.00011 -0.00007 0.00578 D37 -3.05951 -0.00000 -0.00020 0.00011 -0.00009 -3.05960 D38 -0.62175 -0.00000 0.00042 -0.00019 0.00023 -0.62153 D39 2.55342 -0.00000 0.00045 -0.00016 0.00029 2.55371 D40 2.39894 -0.00000 0.00060 -0.00032 0.00028 2.39922 D41 -0.70907 0.00000 0.00063 -0.00029 0.00034 -0.70873 D42 -0.23246 -0.00000 -0.00020 -0.00009 -0.00029 -0.23275 D43 2.92601 -0.00000 -0.00014 -0.00006 -0.00021 2.92581 D44 2.98409 -0.00000 -0.00023 -0.00009 -0.00032 2.98377 D45 -0.14063 -0.00000 -0.00017 -0.00006 -0.00023 -0.14086 D46 -0.09462 0.00000 0.00014 0.00016 0.00029 -0.09433 D47 3.12092 0.00000 0.00012 0.00015 0.00027 3.12120 D48 3.02965 0.00000 0.00007 0.00013 0.00020 3.02985 D49 -0.03800 0.00000 0.00006 0.00012 0.00018 -0.03782 D50 2.76245 -0.00000 0.00028 -0.00002 0.00026 2.76271 D51 -0.37365 -0.00000 0.00030 -0.00010 0.00020 -0.37344 D52 -0.45445 -0.00000 0.00028 -0.00001 0.00028 -0.45417 D53 2.69264 -0.00000 0.00031 -0.00009 0.00022 2.69287 D54 3.12555 -0.00000 0.00003 -0.00001 0.00002 3.12557 D55 -0.04579 -0.00000 0.00002 0.00001 0.00003 -0.04577 D56 -0.02133 0.00000 0.00001 0.00007 0.00007 -0.02126 D57 3.09050 -0.00000 -0.00001 0.00009 0.00008 3.09058 D58 -3.12427 0.00000 -0.00002 0.00003 0.00000 -3.12427 D59 -0.00293 -0.00000 -0.00011 0.00003 -0.00007 -0.00300 D60 0.02264 0.00000 0.00000 -0.00005 -0.00005 0.02259 D61 -3.13920 -0.00000 -0.00008 -0.00004 -0.00012 -3.13933 D62 0.00794 -0.00000 -0.00000 -0.00005 -0.00005 0.00789 D63 3.13565 -0.00000 0.00000 -0.00003 -0.00002 3.13562 D64 -3.10395 0.00000 0.00001 -0.00007 -0.00005 -3.10401 D65 0.02375 0.00000 0.00002 -0.00005 -0.00003 0.02372 D66 0.00484 0.00000 -0.00001 0.00001 -0.00001 0.00483 D67 3.13625 0.00000 0.00000 0.00002 0.00002 3.13627 D68 -3.12279 0.00000 -0.00002 -0.00001 -0.00003 -3.12282 D69 0.00862 0.00000 -0.00001 0.00000 -0.00000 0.00862 D70 -0.00351 0.00000 0.00002 0.00001 0.00003 -0.00348 D71 3.13862 0.00000 0.00000 0.00004 0.00004 3.13866 D72 -3.13492 0.00000 0.00001 -0.00001 0.00000 -3.13491 D73 0.00722 0.00000 -0.00001 0.00002 0.00001 0.00723 D74 -0.01062 -0.00000 -0.00001 0.00001 -0.00000 -0.01062 D75 -3.13223 0.00000 0.00007 0.00001 0.00007 -3.13216 D76 3.13044 -0.00000 0.00000 -0.00002 -0.00001 3.13042 D77 0.00883 0.00000 0.00008 -0.00002 0.00006 0.00889 D78 -3.09445 0.00000 0.00006 -0.00000 0.00006 -3.09439 D79 0.02520 -0.00000 -0.00004 0.00000 -0.00004 0.02516 D80 0.01432 -0.00000 0.00003 -0.00003 -0.00000 0.01432 D81 3.13397 -0.00000 -0.00007 -0.00003 -0.00010 3.13387 D82 3.09642 -0.00000 -0.00005 -0.00001 -0.00006 3.09636 D83 -0.07815 -0.00000 -0.00016 0.00002 -0.00014 -0.07829 D84 -0.01276 0.00000 -0.00002 0.00002 0.00000 -0.01276 D85 3.09586 -0.00000 -0.00013 0.00005 -0.00008 3.09578 D86 -0.00702 -0.00000 -0.00002 0.00002 -0.00000 -0.00702 D87 3.12911 0.00000 -0.00002 0.00003 0.00001 3.12912 D88 -3.12684 0.00000 0.00008 0.00001 0.00009 -3.12674 D89 0.00929 0.00000 0.00008 0.00003 0.00011 0.00939 D90 -0.00225 0.00000 -0.00000 0.00000 0.00000 -0.00225 D91 -3.13561 0.00000 0.00002 -0.00002 0.00001 -3.13561 D92 -3.13834 0.00000 -0.00000 -0.00001 -0.00001 -3.13835 D93 0.01148 -0.00000 0.00003 -0.00003 -0.00001 0.01147 D94 0.00382 -0.00000 0.00001 -0.00001 -0.00000 0.00381 D95 -3.12362 -0.00000 0.00004 -0.00004 -0.00000 -3.12362 D96 3.13718 -0.00000 -0.00002 0.00001 -0.00001 3.13717 D97 0.00974 -0.00000 0.00001 -0.00002 -0.00000 0.00974 D98 0.00386 -0.00000 0.00000 -0.00000 0.00000 0.00386 D99 -3.10448 0.00000 0.00011 -0.00003 0.00008 -3.10439 D100 3.13137 -0.00000 -0.00002 0.00002 -0.00000 3.13137 D101 0.02303 0.00000 0.00008 -0.00000 0.00008 0.02311 D102 3.10996 0.00000 0.00004 -0.00002 0.00002 3.10998 D103 -0.00097 -0.00000 0.00017 -0.00015 0.00002 -0.00095 D104 -3.13391 -0.00000 -0.00044 -0.00039 -0.00083 -3.13474 D105 -1.04519 -0.00001 -0.00046 -0.00040 -0.00086 -1.04605 D106 1.06031 -0.00001 -0.00047 -0.00041 -0.00088 1.05943 D107 -3.03988 -0.00000 -0.00020 0.00012 -0.00008 -3.03996 D108 0.11997 0.00000 0.00007 0.00001 0.00008 0.12005 D109 -3.10647 -0.00000 -0.00019 -0.00001 -0.00021 -3.10668 D110 -1.01468 -0.00000 -0.00019 -0.00003 -0.00022 -1.01490 D111 1.09442 -0.00000 -0.00020 -0.00002 -0.00022 1.09420 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003081 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-2.055603D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081356 -0.264304 -0.170999 2 6 0 0.015120 0.085826 1.351784 3 6 0 1.349579 -0.145003 2.059892 4 6 0 2.470280 0.059788 1.330165 5 1 0 3.441009 0.009252 1.815294 6 6 0 2.434629 0.438386 -0.068882 7 6 0 1.309956 0.361983 -0.818958 8 6 0 1.247867 0.765887 -2.236720 9 6 0 2.137809 1.727384 -2.757372 10 6 0 2.096081 2.098090 -4.097689 11 6 0 1.156616 1.526358 -4.959861 12 6 0 0.257604 0.584282 -4.460118 13 6 0 0.296972 0.212789 -3.116727 14 1 0 -0.409747 -0.529480 -2.758820 15 1 0 -0.480727 0.132731 -5.117626 16 1 0 1.121036 1.819696 -6.005439 17 1 0 2.791664 2.846431 -4.468653 18 1 0 2.851561 2.208459 -2.095430 19 1 0 3.363995 0.779641 -0.516081 20 6 0 1.409049 -0.430096 3.508282 21 6 0 0.514582 0.169889 4.414563 22 6 0 0.618422 -0.065421 5.784545 23 6 0 1.611423 -0.911110 6.281840 24 6 0 2.499302 -1.522285 5.393982 25 6 0 2.398221 -1.286841 4.024777 26 1 0 3.069812 -1.792363 3.337259 27 1 0 3.266182 -2.195937 5.767434 28 1 0 1.687847 -1.098119 7.349514 29 1 0 -0.076698 0.418469 6.465939 30 1 0 -0.256890 0.842547 4.050112 31 6 0 -1.152030 -0.667872 1.982158 32 8 0 -1.192387 -1.861922 2.177642 33 8 0 -2.174261 0.170662 2.267682 34 6 0 -3.340217 -0.457552 2.829884 35 1 0 -4.057219 0.348037 2.989867 36 1 0 -3.742883 -1.201839 2.138216 37 1 0 -3.090178 -0.946828 3.774741 38 1 0 -0.220599 1.158224 1.404077 39 6 0 0.071040 -1.785952 -0.412185 40 8 0 1.018394 -2.527225 -0.310379 41 8 0 -1.167482 -2.188661 -0.785538 42 6 0 -1.329440 -3.612279 -0.911328 43 1 0 -2.355800 -3.761406 -1.248534 44 1 0 -0.620513 -4.017376 -1.637645 45 1 0 -1.168698 -4.088918 0.058707 46 1 0 -0.829753 0.137210 -0.621295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563920 0.000000 3 C 2.568948 1.528227 0.000000 4 C 2.839980 2.455393 1.352927 0.000000 5 H 3.912475 3.457950 2.111327 1.086379 0.000000 6 C 2.458067 2.827829 2.459544 1.449807 2.178779 7 C 1.523661 2.542633 2.923419 2.460976 3.406624 8 C 2.586358 3.854804 4.393284 3.836084 4.669174 9 C 3.858127 4.907717 5.228114 4.427118 5.055649 10 C 5.005889 6.170605 6.595797 5.810017 6.413692 11 C 5.224543 6.573812 7.218560 6.590976 7.309089 12 C 4.375810 5.838276 6.650925 6.220805 7.060137 13 C 2.991893 4.479191 5.294656 4.951922 5.852455 14 H 2.647323 4.178059 5.144223 5.036029 6.003422 15 H 4.994266 6.488554 7.412416 7.091387 7.966219 16 H 6.282092 7.639246 8.304326 7.663473 8.356066 17 H 5.957539 7.014814 7.324628 6.441658 6.925259 18 H 4.182348 4.943102 5.006140 4.061633 4.525232 19 H 3.461882 3.896828 3.398305 2.173831 2.456571 20 C 3.915017 2.619102 1.477379 2.471920 2.681062 21 C 4.626401 3.104375 2.518105 3.653818 3.917394 22 C 5.983018 4.476184 3.796573 4.825615 4.871091 23 C 6.663226 5.277074 4.298875 5.118531 4.913703 24 C 6.196611 5.009645 3.786149 4.361009 4.004925 25 C 4.900814 3.835137 2.502841 3.013226 2.765697 26 H 4.855277 4.098884 2.702715 2.796128 2.387464 27 H 7.009944 5.939176 4.650330 5.040943 4.529110 28 H 7.735255 6.338178 5.385439 6.179442 5.909943 29 H 6.673837 5.125784 4.665299 5.743859 5.845529 30 H 4.376906 2.815597 2.741710 3.930430 4.400369 31 C 2.513999 1.525671 2.556850 3.751762 4.645681 32 O 3.113024 2.435947 3.069734 4.222122 5.010084 33 O 3.350249 2.374754 3.544047 4.739514 5.635776 34 C 4.555195 3.706525 4.762852 6.023178 6.872578 35 H 5.243456 4.397273 5.508303 6.741360 7.597224 36 H 4.564674 4.049586 5.201558 6.391248 7.292416 37 H 5.108163 4.071851 4.826497 6.156941 6.885486 38 H 2.143741 1.099243 2.143351 2.907380 3.859612 39 C 1.540678 2.572599 3.230872 3.492691 4.420533 40 O 2.453218 3.255362 3.376810 3.389984 4.101373 41 O 2.374954 3.337662 4.313769 4.771272 5.730038 42 C 3.707744 4.539328 5.294080 5.739881 6.580816 43 H 4.396651 5.213839 6.144419 6.673999 7.563591 44 H 4.090137 5.116345 5.705113 5.914741 6.680755 45 H 4.030269 4.527909 5.089295 5.663084 6.413267 46 H 1.092748 2.146973 3.466684 3.834633 4.918612 6 7 8 9 10 6 C 0.000000 7 C 1.354009 0.000000 8 C 2.493027 1.475481 0.000000 9 C 2.996263 2.511396 1.409805 0.000000 10 C 4.370414 3.792379 2.440786 1.391264 0.000000 11 C 5.170944 4.304226 2.828805 2.419526 1.397430 12 C 4.903435 3.796698 2.440717 2.782301 2.408934 13 C 3.729588 2.515579 1.408734 2.410771 2.784500 14 H 4.032741 2.741377 2.167545 3.403451 3.869867 15 H 5.838025 4.662365 3.418851 3.869166 3.397476 16 H 6.235082 5.390752 3.915334 3.404745 2.160492 17 H 5.028333 4.657061 3.419575 2.146689 1.086951 18 H 2.722845 2.723124 2.161669 1.085837 2.142889 19 H 1.086354 2.117841 2.727414 2.724910 4.021670 20 C 3.821280 4.400251 5.870384 6.666650 8.044534 21 C 4.884665 5.297099 6.718072 7.516469 8.870036 22 C 6.149394 6.653356 8.088756 8.859291 10.223640 23 C 6.544500 7.220317 8.689669 9.431123 10.817800 24 C 5.804421 6.600426 8.064083 8.782687 10.166687 25 C 4.442497 5.231128 6.689047 7.426366 8.804743 26 H 4.120862 5.001244 6.397920 7.099421 8.447617 27 H 6.457068 7.331462 8.769976 9.451878 10.822590 28 H 7.612564 8.306541 9.775683 10.504050 11.892050 29 H 7.000789 7.415910 8.809736 9.575320 10.914776 30 H 4.936976 5.137488 6.464861 7.270444 8.573186 31 C 4.277230 3.868879 5.061038 6.246874 7.427335 32 O 4.847013 4.493004 5.687426 6.951812 8.116372 33 O 5.174271 4.658725 5.688136 6.802095 7.903718 34 C 6.523373 5.967394 6.943904 8.124047 9.169292 35 H 7.176921 6.581329 7.458937 8.562226 9.547734 36 H 6.761899 6.059835 6.922398 8.193270 9.158032 37 H 6.871372 6.494323 7.608527 8.783607 9.906764 38 H 3.120579 2.813980 3.945342 4.817021 6.043160 39 C 3.263754 2.512768 3.350483 4.702655 5.724466 40 O 3.295283 2.948081 3.822046 5.034140 6.074427 41 O 4.515548 3.555924 4.082792 5.490764 6.324351 42 C 5.593372 4.771760 5.250477 6.628853 7.382100 43 H 6.479047 5.533954 5.870206 7.252306 7.891174 44 H 5.625720 4.855486 5.170043 6.470270 7.129559 45 H 5.787635 5.169578 5.888795 7.258971 8.137166 46 H 3.324463 2.160543 2.705797 3.987217 4.948825 11 12 13 14 15 11 C 0.000000 12 C 1.394801 0.000000 13 C 2.421073 1.394367 0.000000 14 H 3.394782 2.140150 1.085593 0.000000 15 H 2.155917 1.086898 2.148213 2.451026 0.000000 16 H 1.086530 2.158651 3.406742 4.289809 2.489921 17 H 2.158068 3.396888 3.871339 4.956747 4.300450 18 H 3.397509 3.867598 3.398776 4.309586 4.954439 19 H 5.017697 5.024267 4.060950 4.580918 6.031136 20 C 8.694876 8.114813 6.748389 6.526443 8.848407 21 C 9.493789 8.888067 7.534555 7.266424 9.584083 22 C 10.875002 10.271584 8.911419 8.617515 10.959230 23 C 11.511904 10.929716 9.556358 9.271693 11.636774 24 C 10.876538 10.323087 8.960631 8.713002 11.050500 25 C 9.496282 8.948563 7.593761 7.380749 9.689533 26 H 9.138732 8.622996 7.305013 7.131927 9.370027 27 H 11.549052 11.017440 9.671943 9.433268 11.745065 28 H 12.597253 12.014303 10.639324 10.339326 12.714058 29 H 11.545448 10.932428 9.592154 9.279316 11.594130 30 H 9.145775 8.529679 7.215742 6.947473 9.197899 31 C 7.637808 6.712517 5.373434 4.800729 7.176248 32 O 8.242706 7.221237 5.878177 5.172677 7.596449 33 O 8.072796 7.165777 5.924579 5.373028 7.577089 34 C 9.210729 8.195967 7.002905 6.310819 8.466878 35 H 9.579701 8.612537 7.501183 6.864509 8.863920 36 H 9.046040 7.920363 6.777612 5.961780 8.066596 37 H 10.022234 9.020247 7.765940 7.074341 9.329998 38 H 6.521652 5.911588 4.647515 4.495980 6.606959 39 C 5.729854 4.694527 3.370543 2.704916 5.111454 40 O 6.169953 5.242196 3.987946 3.467771 5.694941 41 O 6.052088 4.818986 3.653221 2.687170 4.962608 42 C 6.998334 5.720468 4.705331 3.709812 5.695468 43 H 7.353330 6.002430 5.130455 4.063672 5.800868 44 H 6.702857 5.469251 4.574249 3.669723 5.417858 45 H 7.881905 6.655293 5.544028 4.602614 6.714912 46 H 4.969763 4.014820 2.739051 2.278133 4.509859 16 17 18 19 20 16 H 0.000000 17 H 2.491364 0.000000 18 H 4.293486 2.458207 0.000000 19 H 6.020434 4.496888 2.190537 0.000000 20 C 9.780357 8.733770 6.359591 4.634736 0.000000 21 C 10.567217 9.553036 7.210912 5.727321 1.407622 22 C 11.950314 10.877956 8.500086 6.924608 2.437100 23 C 12.596626 11.449243 9.024871 7.220933 2.822225 24 C 11.958898 10.790862 8.374594 6.401203 2.436677 25 C 10.577665 9.453945 7.062547 5.081581 1.406855 26 H 10.204446 9.084494 6.750432 4.642196 2.154799 27 H 12.622500 11.420513 9.021931 6.953143 3.416271 28 H 13.681728 12.507875 10.074455 8.258513 3.908842 29 H 12.606873 11.562343 9.223654 7.792138 3.416905 30 H 10.196450 9.267070 7.021102 5.827940 2.165307 31 C 8.669286 8.337626 6.397558 5.360129 2.990772 32 O 9.266556 9.067220 7.154067 5.915625 3.253951 33 O 9.056645 8.786260 6.960478 6.228361 3.839285 34 C 10.156356 10.088851 8.348919 7.594248 4.797552 35 H 10.483111 10.429701 8.777964 8.219025 5.545658 36 H 9.955224 10.136050 8.546379 7.840872 5.386564 37 H 11.001813 10.813807 8.928550 7.940290 4.536635 38 H 7.558998 6.812688 4.773648 4.084073 3.099386 39 C 6.737038 6.731693 5.149751 4.175718 4.358746 40 O 7.165191 7.022243 5.382714 4.059498 4.374098 41 O 6.967898 7.388661 6.099442 5.423810 5.307349 42 C 7.839716 8.447069 7.263874 6.439993 6.095782 43 H 8.115740 8.973799 7.967003 7.339868 6.920912 44 H 7.495467 8.171254 7.143241 6.336055 6.593047 45 H 8.770887 9.180441 7.775587 6.676717 5.650781 46 H 5.968696 5.937735 4.473838 4.243974 4.731541 21 22 23 24 25 21 C 0.000000 22 C 1.393917 0.000000 23 C 2.420401 1.395903 0.000000 24 C 2.786006 2.410955 1.396480 0.000000 25 C 2.412901 2.785020 2.419619 1.392973 0.000000 26 H 3.397090 3.870511 3.402067 2.151402 1.085941 27 H 3.872815 3.398533 2.157225 1.086912 2.148643 28 H 3.405632 2.158532 1.086619 2.159278 3.405014 29 H 2.149313 1.087031 2.156717 3.398734 3.872025 30 H 1.086491 2.144490 3.398017 3.872340 3.403609 31 C 3.065295 4.237405 5.116943 5.069793 4.142427 32 O 3.470708 4.417714 5.060616 4.908030 4.078613 33 O 3.440781 4.497014 5.622731 5.872139 5.110703 34 C 4.214779 4.955261 6.053136 6.465929 5.919895 35 H 4.791957 5.462855 6.675031 7.229512 6.739181 36 H 5.018905 5.797254 6.776632 7.047523 6.424912 37 H 3.827626 4.309281 5.328403 5.847682 5.504602 38 H 3.252741 4.624907 5.606338 5.522892 4.438990 39 C 5.226809 6.454403 6.924456 6.299011 5.035028 40 O 5.463820 6.585481 6.813285 5.978522 4.715511 41 O 5.952575 7.131872 7.700798 7.216358 6.055299 42 C 6.787512 7.823624 8.227190 7.667090 6.608195 43 H 7.467586 8.483544 8.976056 8.526940 7.518776 44 H 7.446533 8.499519 8.794809 8.087182 6.973636 45 H 6.320154 7.222711 7.520300 6.964696 6.025301 46 H 5.212310 6.570621 7.396728 7.072488 5.833843 26 27 28 29 30 26 H 0.000000 27 H 2.471271 0.000000 28 H 4.299999 2.489844 0.000000 29 H 4.957514 4.300916 2.488847 0.000000 30 H 4.303239 4.959196 4.293511 2.459376 0.000000 31 C 4.574357 6.015306 6.087572 4.737169 2.712762 32 O 4.417679 5.733847 5.968869 4.983416 3.419861 33 O 5.700682 6.888213 6.507741 4.699632 2.702739 34 C 6.567163 7.436108 6.791083 4.963755 3.561758 35 H 7.449602 8.235222 7.355520 5.285128 3.976324 36 H 6.942568 7.955278 7.527365 5.898771 4.470683 37 H 6.233121 6.777493 5.969205 4.264697 3.362322 38 H 4.823896 6.515131 6.639388 5.117655 2.665046 39 C 4.801147 6.968838 7.958086 7.224256 5.189281 40 O 4.248953 6.488614 7.820772 7.469593 5.656465 41 O 5.925299 7.911945 8.690297 7.782728 5.779353 42 C 6.380910 8.229923 9.146941 8.499432 6.753645 43 H 7.371832 9.125853 9.867655 9.065250 7.326490 44 H 6.581707 8.559161 9.727262 9.254217 7.490104 45 H 5.829926 7.472691 8.382159 7.909590 6.409528 46 H 5.882178 7.939529 8.449742 7.132677 4.758962 31 32 33 34 35 31 C 0.000000 32 O 1.210619 0.000000 33 O 1.352634 2.259112 0.000000 34 C 2.356064 2.647801 1.438811 0.000000 35 H 3.238467 3.708219 2.024485 1.090256 0.000000 36 H 2.649904 2.634824 2.088324 1.092936 1.796172 37 H 2.654729 2.643810 2.087801 1.093008 1.796628 38 H 2.129875 3.265587 2.353272 3.791527 4.229749 39 C 2.911851 2.882572 4.006420 4.890024 5.759373 40 O 3.663832 3.394176 4.911013 5.756935 6.702283 41 O 3.158034 2.981244 3.987752 4.559474 5.388794 42 C 4.131981 3.553065 5.013030 5.290765 6.192269 43 H 4.632104 4.086595 5.278058 5.340227 6.143809 44 H 4.960309 4.419213 5.933412 6.326765 7.230605 45 H 3.924729 3.074078 4.902525 5.057839 6.051596 46 H 2.744082 3.458625 3.186693 4.308922 4.847832 36 37 38 39 40 36 H 0.000000 37 H 1.780244 0.000000 38 H 4.302946 4.276187 0.000000 39 C 4.625120 5.312981 3.471604 0.000000 40 O 5.515617 6.005516 4.249353 1.207199 0.000000 41 O 4.019309 5.102456 4.110066 1.354807 2.262400 42 C 4.575439 5.671337 5.417409 2.354986 2.655336 43 H 4.466033 5.804692 5.983159 3.239051 3.713291 44 H 5.650979 6.694881 6.016547 2.638040 2.582286 45 H 4.391584 5.231990 5.499219 2.657506 2.712652 46 H 4.230163 5.060612 2.348547 2.133941 3.257534 41 42 43 44 45 41 O 0.000000 42 C 1.438312 0.000000 43 H 2.024844 1.090579 0.000000 44 H 2.090325 1.092803 1.796705 0.000000 45 H 2.079357 1.092699 1.795927 1.784163 0.000000 46 H 2.355995 3.793741 4.233374 4.282211 4.293884 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879715 0.372863 -0.201734 2 6 0 0.557822 0.082670 -0.744984 3 6 0 1.230597 -1.080372 -0.016845 4 6 0 0.422950 -2.071524 0.425579 5 1 0 0.861998 -2.966839 0.856701 6 6 0 -1.017778 -2.036046 0.267511 7 6 0 -1.687218 -0.914253 -0.088538 8 6 0 -3.149572 -0.864515 -0.278521 9 6 0 -3.875305 -2.019864 -0.633527 10 6 0 -5.256612 -1.982801 -0.795485 11 6 0 -5.956981 -0.786795 -0.616975 12 6 0 -5.254818 0.370408 -0.280343 13 6 0 -3.870235 0.335401 -0.119214 14 1 0 -3.352303 1.250224 0.151632 15 1 0 -5.785112 1.308849 -0.140827 16 1 0 -7.035128 -0.757082 -0.748359 17 1 0 -5.787921 -2.888897 -1.075063 18 1 0 -3.344724 -2.950488 -0.810916 19 1 0 -1.562815 -2.955190 0.463145 20 6 0 2.702030 -1.185308 0.063904 21 6 0 3.529058 -0.779670 -1.000466 22 6 0 4.912430 -0.936480 -0.931924 23 6 0 5.503897 -1.493748 0.203049 24 6 0 4.697285 -1.890815 1.271633 25 6 0 3.314521 -1.736600 1.204155 26 1 0 2.696426 -2.015417 2.052382 27 1 0 5.147304 -2.310579 2.167546 28 1 0 6.582867 -1.610341 0.257534 29 1 0 5.529488 -0.626341 -1.771382 30 1 0 3.088284 -0.356528 -1.898871 31 6 0 1.367760 1.375271 -0.715762 32 8 0 1.774374 1.925922 0.282761 33 8 0 1.548369 1.863652 -1.964155 34 6 0 2.268911 3.107034 -2.034837 35 1 0 2.317293 3.356394 -3.095091 36 1 0 1.740980 3.885509 -1.478262 37 1 0 3.272611 2.989012 -1.618517 38 1 0 0.429687 -0.200160 -1.799462 39 6 0 -0.845419 1.099617 1.156332 40 8 0 -0.659045 0.584975 2.232314 41 8 0 -1.081033 2.422263 0.981413 42 6 0 -0.943464 3.224237 2.167437 43 1 0 -1.198906 4.240391 1.864878 44 1 0 -1.619366 2.871924 2.950540 45 1 0 0.087035 3.176232 2.527659 46 1 0 -1.349873 1.052589 -0.916594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3529935 0.1305567 0.1138567 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.5203235457 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.43D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000004 -0.000020 Ang= -0.01 deg. 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) = -1151.27294787 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000070 0.000004983 0.000001243 2 6 -0.000002536 -0.000004813 -0.000002723 3 6 0.000002955 0.000000137 -0.000000090 4 6 -0.000000552 0.000005286 -0.000001036 5 1 -0.000000014 -0.000001159 -0.000000029 6 6 0.000000706 -0.000003328 0.000002500 7 6 0.000000388 0.000001885 -0.000009701 8 6 0.000004185 0.000001593 0.000011927 9 6 -0.000001586 0.000000940 -0.000002088 10 6 0.000001368 -0.000001263 -0.000000894 11 6 0.000001934 0.000001439 0.000000442 12 6 -0.000002687 -0.000001957 0.000001899 13 6 -0.000003636 -0.000003000 -0.000003702 14 1 -0.000001078 0.000002209 -0.000000986 15 1 0.000000534 0.000000469 -0.000000404 16 1 -0.000000924 0.000000780 0.000000163 17 1 -0.000001388 0.000000682 -0.000000256 18 1 -0.000001572 0.000002251 0.000001915 19 1 0.000000204 -0.000001855 -0.000002147 20 6 -0.000006768 0.000004028 0.000001636 21 6 0.000004223 -0.000000230 -0.000009170 22 6 0.000002398 -0.000001853 0.000007339 23 6 -0.000003632 0.000002764 -0.000000075 24 6 0.000001876 -0.000001537 -0.000001869 25 6 0.000000949 -0.000005383 0.000000197 26 1 0.000000626 0.000000650 -0.000000254 27 1 0.000000437 0.000000091 -0.000000123 28 1 0.000001037 -0.000000655 -0.000000169 29 1 0.000000211 -0.000000487 -0.000000950 30 1 -0.000000241 0.000000072 0.000000033 31 6 0.000002783 0.000007299 0.000006591 32 8 0.000000288 -0.000004188 0.000001313 33 8 -0.000001081 -0.000004334 -0.000010973 34 6 0.000003133 0.000001931 0.000009168 35 1 0.000000776 -0.000000285 0.000001216 36 1 -0.000001806 0.000001513 -0.000002046 37 1 -0.000000108 -0.000002645 -0.000002719 38 1 -0.000000459 -0.000000031 0.000001061 39 6 0.000004827 -0.000001340 0.000006331 40 8 -0.000001507 0.000001663 -0.000000049 41 8 -0.000003820 -0.000003455 -0.000000420 42 6 -0.000000845 -0.000000143 -0.000000801 43 1 -0.000000205 -0.000000226 0.000000189 44 1 -0.000000358 -0.000000214 -0.000000084 45 1 0.000000676 0.000000840 -0.000000258 46 1 0.000000218 0.000000875 -0.000001149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011927 RMS 0.000003028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007063 RMS 0.000001756 Search for a local minimum. Step number 26 out of a maximum of 249 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 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.90D-08 DEPred=-2.06D-08 R= 9.25D-01 Trust test= 9.25D-01 RLast= 2.33D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 -1 1 -1 1 1 1 0 -1 1 -1 1 1 1 1 1 1 0 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00140 0.00419 0.00602 0.00693 0.00753 Eigenvalues --- 0.01247 0.01460 0.01621 0.01805 0.01871 Eigenvalues --- 0.02130 0.02216 0.02543 0.02631 0.02679 Eigenvalues --- 0.02713 0.02730 0.02744 0.02770 0.02785 Eigenvalues --- 0.02799 0.02816 0.02826 0.02830 0.02865 Eigenvalues --- 0.02871 0.02873 0.02880 0.02889 0.02891 Eigenvalues --- 0.02904 0.02907 0.02937 0.03770 0.04382 Eigenvalues --- 0.04714 0.05094 0.05573 0.05830 0.06277 Eigenvalues --- 0.06754 0.10308 0.10351 0.10723 0.10783 Eigenvalues --- 0.12888 0.15509 0.15668 0.15769 0.15896 Eigenvalues --- 0.15970 0.15990 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16017 0.16038 Eigenvalues --- 0.16100 0.16123 0.16137 0.16219 0.17408 Eigenvalues --- 0.20364 0.20672 0.21926 0.21989 0.22008 Eigenvalues --- 0.22020 0.22653 0.23070 0.23667 0.24598 Eigenvalues --- 0.24793 0.24912 0.24972 0.25022 0.25201 Eigenvalues --- 0.25934 0.26302 0.27239 0.27859 0.28922 Eigenvalues --- 0.29405 0.31008 0.31469 0.31825 0.31925 Eigenvalues --- 0.31946 0.32017 0.32047 0.32077 0.32186 Eigenvalues --- 0.32935 0.33120 0.33129 0.33163 0.33190 Eigenvalues --- 0.33229 0.33453 0.33610 0.33675 0.33687 Eigenvalues --- 0.33752 0.34299 0.36645 0.38723 0.43818 Eigenvalues --- 0.44755 0.47730 0.49056 0.49936 0.50142 Eigenvalues --- 0.50910 0.51686 0.52058 0.52494 0.52630 Eigenvalues --- 0.54033 0.54929 0.55534 0.56110 0.56368 Eigenvalues --- 0.56475 0.56640 0.57388 0.57414 0.59998 Eigenvalues --- 0.99096 0.99286 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.65686155D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36460 -0.33724 0.01989 -0.04725 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00030110 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95538 -0.00000 0.00000 -0.00002 -0.00002 2.95536 R2 2.87930 0.00000 -0.00000 0.00001 0.00001 2.87931 R3 2.91146 0.00000 -0.00001 0.00001 0.00001 2.91147 R4 2.06500 0.00000 0.00000 0.00000 0.00001 2.06500 R5 2.88793 -0.00000 0.00002 -0.00001 0.00001 2.88794 R6 2.88310 -0.00000 -0.00000 -0.00001 -0.00002 2.88308 R7 2.07727 0.00000 -0.00000 0.00000 0.00000 2.07727 R8 2.55666 -0.00000 0.00001 -0.00000 0.00001 2.55667 R9 2.79184 -0.00000 -0.00001 -0.00000 -0.00001 2.79183 R10 2.05296 0.00000 -0.00000 -0.00000 -0.00000 2.05296 R11 2.73974 -0.00000 0.00001 -0.00000 0.00000 2.73974 R12 2.55871 0.00000 -0.00000 -0.00000 -0.00000 2.55870 R13 2.05291 0.00000 -0.00000 0.00000 0.00000 2.05291 R14 2.78826 -0.00001 0.00000 -0.00002 -0.00002 2.78824 R15 2.66415 0.00000 0.00000 -0.00000 -0.00000 2.66414 R16 2.66212 0.00001 -0.00001 0.00001 0.00000 2.66212 R17 2.62911 -0.00000 -0.00000 0.00000 0.00000 2.62911 R18 2.05194 0.00000 -0.00000 0.00001 0.00000 2.05194 R19 2.64076 -0.00000 0.00000 -0.00000 -0.00000 2.64076 R20 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 R21 2.63579 0.00000 -0.00000 0.00001 0.00001 2.63580 R22 2.05324 0.00000 0.00000 -0.00000 0.00000 2.05324 R23 2.63497 -0.00000 0.00000 -0.00000 0.00000 2.63497 R24 2.05394 -0.00000 0.00000 -0.00000 -0.00000 2.05394 R25 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R26 2.66002 -0.00001 0.00001 -0.00001 -0.00001 2.66001 R27 2.65857 0.00000 0.00001 0.00000 0.00001 2.65858 R28 2.63412 0.00000 -0.00000 0.00001 0.00001 2.63413 R29 2.05317 0.00000 -0.00000 0.00000 -0.00000 2.05317 R30 2.63787 -0.00000 -0.00000 -0.00000 -0.00001 2.63787 R31 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R32 2.63896 0.00000 -0.00000 0.00001 0.00000 2.63897 R33 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R34 2.63234 -0.00000 -0.00000 0.00000 -0.00000 2.63233 R35 2.05397 -0.00000 0.00000 -0.00000 0.00000 2.05397 R36 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 R37 2.28774 0.00000 0.00000 0.00000 0.00001 2.28775 R38 2.55611 -0.00000 0.00001 -0.00001 -0.00000 2.55611 R39 2.71896 0.00000 0.00001 -0.00000 0.00000 2.71896 R40 2.06029 -0.00000 -0.00000 -0.00000 -0.00000 2.06029 R41 2.06535 0.00000 0.00000 0.00000 0.00001 2.06536 R42 2.06548 -0.00000 -0.00000 -0.00000 -0.00001 2.06548 R43 2.28128 -0.00000 0.00000 -0.00000 -0.00000 2.28128 R44 2.56022 0.00001 -0.00000 0.00001 0.00001 2.56022 R45 2.71801 0.00000 0.00000 -0.00000 0.00000 2.71802 R46 2.06090 0.00000 -0.00000 0.00000 -0.00000 2.06090 R47 2.06510 -0.00000 0.00000 -0.00000 0.00000 2.06510 R48 2.06490 -0.00000 -0.00000 -0.00000 -0.00000 2.06490 A1 1.93500 0.00000 -0.00004 0.00000 -0.00004 1.93496 A2 1.95332 -0.00001 0.00002 -0.00006 -0.00004 1.95327 A3 1.85841 0.00000 0.00002 0.00003 0.00005 1.85846 A4 1.92281 0.00000 0.00001 0.00002 0.00003 1.92284 A5 1.92415 -0.00000 -0.00002 0.00001 -0.00001 1.92413 A6 1.86795 0.00000 0.00001 0.00001 0.00002 1.86798 A7 1.96099 -0.00000 -0.00003 0.00000 -0.00002 1.96097 A8 1.90087 0.00000 -0.00003 0.00001 -0.00002 1.90085 A9 1.84815 0.00000 -0.00000 0.00002 0.00002 1.84817 A10 1.98444 -0.00000 0.00005 -0.00005 0.00000 1.98444 A11 1.88868 0.00000 -0.00000 0.00002 0.00001 1.88870 A12 1.87365 -0.00000 0.00001 0.00000 0.00001 1.87366 A13 2.03817 0.00000 -0.00003 0.00003 -0.00000 2.03817 A14 2.11596 -0.00001 0.00005 -0.00005 -0.00000 2.11596 A15 2.12310 0.00001 -0.00001 0.00002 0.00001 2.12311 A16 2.08549 0.00000 0.00001 -0.00000 0.00001 2.08550 A17 2.14081 -0.00000 0.00000 -0.00001 -0.00001 2.14080 A18 2.05448 0.00000 -0.00001 0.00001 0.00000 2.05448 A19 2.14154 0.00000 -0.00002 -0.00000 -0.00002 2.14153 A20 2.04680 0.00000 0.00002 0.00002 0.00004 2.04684 A21 2.09472 -0.00000 -0.00000 -0.00001 -0.00002 2.09470 A22 2.04585 -0.00000 -0.00001 0.00001 0.00000 2.04585 A23 2.07970 0.00001 -0.00000 0.00002 0.00001 2.07971 A24 2.15532 -0.00000 0.00001 -0.00002 -0.00001 2.15531 A25 2.11180 -0.00000 0.00000 -0.00002 -0.00002 2.11178 A26 2.11902 0.00000 -0.00002 0.00002 -0.00000 2.11901 A27 2.05236 -0.00000 0.00002 0.00001 0.00002 2.05238 A28 2.11598 0.00000 -0.00001 0.00000 -0.00001 2.11597 A29 2.08514 -0.00000 -0.00001 -0.00001 -0.00003 2.08512 A30 2.08169 0.00000 0.00002 0.00001 0.00003 2.08172 A31 2.10079 -0.00000 -0.00000 -0.00000 -0.00001 2.10078 A32 2.08638 0.00000 0.00001 0.00000 0.00001 2.08640 A33 2.09593 -0.00000 -0.00001 0.00000 -0.00001 2.09593 A34 2.08128 0.00000 0.00001 0.00001 0.00001 2.08129 A35 2.10050 -0.00000 -0.00001 -0.00000 -0.00001 2.10049 A36 2.10137 -0.00000 -0.00000 -0.00000 -0.00001 2.10136 A37 2.10243 0.00000 -0.00000 -0.00000 -0.00000 2.10243 A38 2.09636 -0.00000 -0.00000 -0.00000 -0.00001 2.09635 A39 2.08440 0.00000 0.00001 0.00001 0.00001 2.08441 A40 2.11332 -0.00000 -0.00001 -0.00001 -0.00002 2.11330 A41 2.09662 0.00000 -0.00001 0.00001 -0.00000 2.09662 A42 2.07307 -0.00000 0.00002 -0.00000 0.00002 2.07309 A43 2.12160 -0.00000 0.00002 -0.00002 0.00000 2.12160 A44 2.10104 0.00000 -0.00001 0.00001 0.00000 2.10104 A45 2.06007 0.00000 -0.00001 0.00001 -0.00001 2.06007 A46 2.11004 0.00000 0.00001 -0.00000 0.00001 2.11005 A47 2.09338 0.00000 0.00000 0.00000 0.00000 2.09339 A48 2.07955 -0.00000 -0.00001 0.00000 -0.00001 2.07954 A49 2.10064 -0.00000 0.00000 -0.00000 -0.00000 2.10064 A50 2.08667 -0.00000 -0.00000 -0.00000 -0.00000 2.08666 A51 2.09586 0.00000 -0.00000 0.00001 0.00001 2.09587 A52 2.08396 0.00000 -0.00001 0.00000 -0.00000 2.08396 A53 2.09941 0.00000 0.00000 0.00000 0.00000 2.09942 A54 2.09979 -0.00000 0.00000 -0.00001 -0.00000 2.09978 A55 2.09997 -0.00000 0.00000 -0.00000 0.00000 2.09998 A56 2.09601 -0.00000 0.00000 -0.00000 -0.00000 2.09601 A57 2.08712 0.00000 -0.00000 0.00000 -0.00000 2.08712 A58 2.11159 -0.00000 0.00001 -0.00001 0.00000 2.11159 A59 2.07818 0.00000 0.00001 0.00000 0.00001 2.07818 A60 2.09295 0.00000 -0.00001 0.00001 -0.00001 2.09294 A61 2.18887 0.00000 0.00000 -0.00000 0.00000 2.18887 A62 1.93811 -0.00000 0.00001 -0.00001 -0.00000 1.93810 A63 2.15575 0.00000 -0.00001 0.00001 0.00000 2.15576 A64 2.00890 0.00000 -0.00000 0.00001 0.00000 2.00890 A65 1.84175 -0.00000 -0.00000 -0.00000 -0.00000 1.84174 A66 1.92689 -0.00000 -0.00001 -0.00001 -0.00002 1.92687 A67 1.92607 0.00000 0.00000 0.00001 0.00002 1.92609 A68 1.93238 -0.00000 -0.00001 -0.00001 -0.00002 1.93237 A69 1.93302 0.00000 0.00001 0.00001 0.00002 1.93305 A70 1.90341 -0.00000 0.00000 -0.00000 0.00000 1.90341 A71 2.19938 -0.00000 -0.00000 -0.00000 -0.00000 2.19938 A72 1.92073 0.00000 0.00001 0.00000 0.00001 1.92074 A73 2.16291 -0.00000 -0.00000 -0.00000 -0.00001 2.16290 A74 2.00562 0.00000 -0.00000 0.00001 0.00000 2.00562 A75 1.84248 0.00000 -0.00001 0.00001 -0.00000 1.84248 A76 1.93049 0.00000 -0.00000 0.00000 0.00000 1.93049 A77 1.91510 -0.00000 0.00000 -0.00001 -0.00000 1.91510 A78 1.93299 -0.00000 0.00000 -0.00000 0.00000 1.93299 A79 1.93188 0.00000 0.00000 0.00000 0.00000 1.93188 A80 1.91017 -0.00000 -0.00000 -0.00000 -0.00000 1.91017 D1 -0.83430 -0.00000 -0.00016 0.00005 -0.00011 -0.83441 D2 -3.04899 0.00000 -0.00018 0.00010 -0.00008 -3.04907 D3 1.22407 0.00000 -0.00018 0.00008 -0.00010 1.22398 D4 1.32020 -0.00000 -0.00016 0.00003 -0.00013 1.32007 D5 -0.89450 0.00000 -0.00018 0.00009 -0.00010 -0.89460 D6 -2.90462 0.00000 -0.00018 0.00007 -0.00011 -2.90473 D7 -2.92750 -0.00000 -0.00012 0.00002 -0.00010 -2.92759 D8 1.14099 0.00000 -0.00015 0.00008 -0.00007 1.14092 D9 -0.86913 0.00000 -0.00014 0.00006 -0.00008 -0.86921 D10 0.61274 0.00000 0.00010 0.00002 0.00013 0.61287 D11 -2.59945 0.00000 0.00012 0.00008 0.00020 -2.59925 D12 -1.55919 0.00000 0.00010 0.00009 0.00019 -1.55900 D13 1.51181 0.00000 0.00012 0.00014 0.00026 1.51207 D14 2.66623 0.00000 0.00009 0.00006 0.00015 2.66638 D15 -0.54596 0.00000 0.00011 0.00012 0.00023 -0.54573 D16 -1.39548 -0.00000 0.00008 0.00000 0.00009 -1.39540 D17 1.76501 -0.00000 0.00014 -0.00004 0.00010 1.76511 D18 0.76587 -0.00000 0.00005 -0.00002 0.00003 0.76589 D19 -2.35683 -0.00000 0.00010 -0.00006 0.00004 -2.35679 D20 2.85798 0.00000 0.00004 0.00000 0.00004 2.85802 D21 -0.26471 0.00000 0.00010 -0.00004 0.00006 -0.26466 D22 0.56407 -0.00000 0.00009 -0.00005 0.00004 0.56411 D23 -2.69273 0.00000 0.00012 -0.00001 0.00010 -2.69263 D24 2.73320 0.00000 0.00007 -0.00007 -0.00000 2.73320 D25 -0.52360 0.00000 0.00010 -0.00004 0.00006 -0.52354 D26 -1.47015 -0.00000 0.00011 -0.00009 0.00002 -1.47013 D27 1.55623 0.00000 0.00014 -0.00005 0.00009 1.55632 D28 1.24059 0.00000 -0.00008 0.00010 0.00001 1.24060 D29 -1.86964 -0.00000 -0.00008 0.00011 0.00003 -1.86960 D30 -0.96064 0.00000 -0.00006 0.00012 0.00006 -0.96058 D31 2.21232 -0.00000 -0.00006 0.00013 0.00007 2.21239 D32 -3.04903 0.00000 -0.00010 0.00013 0.00003 -3.04900 D33 0.12393 0.00000 -0.00009 0.00014 0.00005 0.12398 D34 3.03166 0.00000 0.00002 0.00003 0.00006 3.03171 D35 -0.03373 -0.00000 0.00003 -0.00000 0.00003 -0.03369 D36 0.00578 0.00000 -0.00001 0.00000 -0.00001 0.00577 D37 -3.05960 -0.00000 0.00000 -0.00003 -0.00003 -3.05964 D38 -0.62153 -0.00000 0.00011 -0.00009 0.00002 -0.62151 D39 2.55371 -0.00000 0.00013 -0.00012 0.00001 2.55371 D40 2.39922 -0.00000 0.00014 -0.00005 0.00008 2.39931 D41 -0.70873 -0.00000 0.00016 -0.00008 0.00007 -0.70866 D42 -0.23275 0.00000 -0.00009 0.00007 -0.00002 -0.23277 D43 2.92581 0.00000 -0.00008 0.00002 -0.00006 2.92575 D44 2.98377 -0.00000 -0.00008 0.00004 -0.00004 2.98373 D45 -0.14086 0.00000 -0.00007 -0.00001 -0.00008 -0.14094 D46 -0.09433 -0.00000 0.00001 -0.00008 -0.00007 -0.09439 D47 3.12120 -0.00000 -0.00001 -0.00014 -0.00015 3.12105 D48 3.02985 -0.00000 -0.00001 -0.00002 -0.00003 3.02982 D49 -0.03782 -0.00000 -0.00003 -0.00008 -0.00011 -0.03792 D50 2.76271 -0.00000 -0.00038 -0.00001 -0.00039 2.76232 D51 -0.37344 -0.00000 -0.00038 -0.00000 -0.00039 -0.37383 D52 -0.45417 -0.00000 -0.00036 0.00005 -0.00031 -0.45448 D53 2.69287 -0.00000 -0.00036 0.00006 -0.00031 2.69256 D54 3.12557 -0.00000 -0.00002 -0.00003 -0.00005 3.12553 D55 -0.04577 -0.00000 -0.00006 -0.00002 -0.00008 -0.04585 D56 -0.02126 -0.00000 -0.00002 -0.00003 -0.00005 -0.02131 D57 3.09058 -0.00000 -0.00006 -0.00002 -0.00008 3.09050 D58 -3.12427 0.00000 0.00003 0.00002 0.00005 -3.12422 D59 -0.00300 0.00000 0.00000 0.00006 0.00007 -0.00293 D60 0.02259 0.00000 0.00003 0.00002 0.00005 0.02264 D61 -3.13933 0.00000 0.00000 0.00007 0.00007 -3.13926 D62 0.00789 0.00000 0.00000 0.00002 0.00002 0.00791 D63 3.13562 -0.00000 -0.00001 -0.00000 -0.00002 3.13561 D64 -3.10401 0.00000 0.00004 0.00001 0.00005 -3.10396 D65 0.02372 0.00000 0.00002 -0.00001 0.00001 0.02374 D66 0.00483 0.00000 0.00001 0.00001 0.00001 0.00485 D67 3.13627 -0.00000 -0.00000 -0.00001 -0.00002 3.13626 D68 -3.12282 0.00000 0.00003 0.00002 0.00005 -3.12277 D69 0.00862 0.00000 0.00002 0.00001 0.00002 0.00864 D70 -0.00348 -0.00000 -0.00001 -0.00001 -0.00002 -0.00350 D71 3.13866 -0.00000 -0.00000 -0.00001 -0.00002 3.13865 D72 -3.13491 0.00000 0.00001 0.00001 0.00002 -3.13490 D73 0.00723 0.00000 0.00001 0.00001 0.00002 0.00724 D74 -0.01062 -0.00000 -0.00001 -0.00000 -0.00002 -0.01064 D75 -3.13216 -0.00000 0.00001 -0.00004 -0.00003 -3.13219 D76 3.13042 -0.00000 -0.00001 -0.00000 -0.00002 3.13041 D77 0.00889 -0.00000 0.00001 -0.00004 -0.00004 0.00885 D78 -3.09439 -0.00000 0.00002 -0.00002 -0.00000 -3.09439 D79 0.02516 -0.00000 -0.00001 -0.00000 -0.00002 0.02514 D80 0.01432 0.00000 0.00000 0.00001 0.00001 0.01433 D81 3.13387 0.00000 -0.00004 0.00003 -0.00001 3.13387 D82 3.09636 0.00000 -0.00002 0.00002 -0.00000 3.09636 D83 -0.07829 0.00000 -0.00006 0.00005 -0.00001 -0.07830 D84 -0.01276 -0.00000 -0.00000 -0.00001 -0.00001 -0.01277 D85 3.09578 0.00000 -0.00004 0.00002 -0.00002 3.09576 D86 -0.00702 -0.00000 0.00000 -0.00000 -0.00000 -0.00702 D87 3.12912 0.00000 0.00000 0.00001 0.00001 3.12913 D88 -3.12674 -0.00000 0.00004 -0.00002 0.00001 -3.12673 D89 0.00939 0.00000 0.00004 -0.00001 0.00003 0.00942 D90 -0.00225 0.00000 -0.00000 -0.00000 -0.00000 -0.00225 D91 -3.13561 0.00000 0.00000 -0.00000 -0.00000 -3.13561 D92 -3.13835 -0.00000 -0.00001 -0.00001 -0.00002 -3.13837 D93 0.01147 -0.00000 -0.00000 -0.00001 -0.00001 0.01146 D94 0.00381 -0.00000 -0.00000 -0.00000 -0.00000 0.00381 D95 -3.12362 -0.00000 -0.00000 -0.00001 -0.00001 -3.12363 D96 3.13717 -0.00000 -0.00000 -0.00000 -0.00000 3.13717 D97 0.00974 -0.00000 -0.00000 -0.00001 -0.00001 0.00973 D98 0.00386 0.00000 0.00000 0.00001 0.00001 0.00387 D99 -3.10439 -0.00000 0.00003 -0.00002 0.00002 -3.10438 D100 3.13137 0.00000 0.00000 0.00001 0.00001 3.13138 D101 0.02311 -0.00000 0.00004 -0.00001 0.00002 0.02313 D102 3.10998 0.00000 0.00002 0.00001 0.00003 3.11001 D103 -0.00095 0.00000 0.00002 0.00003 0.00005 -0.00090 D104 -3.13474 -0.00000 -0.00032 -0.00026 -0.00057 -3.13531 D105 -1.04605 -0.00001 -0.00033 -0.00027 -0.00061 -1.04666 D106 1.05943 -0.00001 -0.00034 -0.00027 -0.00061 1.05882 D107 -3.03996 -0.00000 -0.00002 0.00000 -0.00002 -3.03998 D108 0.12005 -0.00000 0.00003 -0.00004 -0.00000 0.12005 D109 -3.10668 -0.00000 -0.00009 -0.00003 -0.00012 -3.10680 D110 -1.01490 -0.00000 -0.00009 -0.00003 -0.00012 -1.01502 D111 1.09420 -0.00000 -0.00009 -0.00003 -0.00012 1.09407 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-8.275242D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5639 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5237 -DE/DX = 0.0 ! ! R3 R(1,39) 1.5407 -DE/DX = 0.0 ! ! R4 R(1,46) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5282 -DE/DX = 0.0 ! ! R6 R(2,31) 1.5257 -DE/DX = 0.0 ! ! R7 R(2,38) 1.0992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3529 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4774 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0864 -DE/DX = 0.0 ! ! R11 R(4,6) 1.4498 -DE/DX = 0.0 ! ! R12 R(6,7) 1.354 -DE/DX = 0.0 ! ! R13 R(6,19) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4755 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4098 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4087 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3913 -DE/DX = 0.0 ! ! R18 R(9,18) 1.0858 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3974 -DE/DX = 0.0 ! ! R20 R(10,17) 1.087 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3948 -DE/DX = 0.0 ! ! R22 R(11,16) 1.0865 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R24 R(12,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0856 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4076 -DE/DX = 0.0 ! ! R27 R(20,25) 1.4069 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3939 -DE/DX = 0.0 ! ! R29 R(21,30) 1.0865 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3959 -DE/DX = 0.0 ! ! R31 R(22,29) 1.087 -DE/DX = 0.0 ! ! R32 R(23,24) 1.3965 -DE/DX = 0.0 ! ! R33 R(23,28) 1.0866 -DE/DX = 0.0 ! ! R34 R(24,25) 1.393 -DE/DX = 0.0 ! ! R35 R(24,27) 1.0869 -DE/DX = 0.0 ! ! R36 R(25,26) 1.0859 -DE/DX = 0.0 ! ! R37 R(31,32) 1.2106 -DE/DX = 0.0 ! ! R38 R(31,33) 1.3526 -DE/DX = 0.0 ! ! R39 R(33,34) 1.4388 -DE/DX = 0.0 ! ! R40 R(34,35) 1.0903 -DE/DX = 0.0 ! ! R41 R(34,36) 1.0929 -DE/DX = 0.0 ! ! R42 R(34,37) 1.093 -DE/DX = 0.0 ! ! R43 R(39,40) 1.2072 -DE/DX = 0.0 ! ! R44 R(39,41) 1.3548 -DE/DX = 0.0 ! ! R45 R(41,42) 1.4383 -DE/DX = 0.0 ! ! R46 R(42,43) 1.0906 -DE/DX = 0.0 ! ! R47 R(42,44) 1.0928 -DE/DX = 0.0 ! ! R48 R(42,45) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.8673 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.9167 -DE/DX = 0.0 ! ! A3 A(2,1,46) 106.479 -DE/DX = 0.0 ! ! A4 A(7,1,39) 110.1689 -DE/DX = 0.0 ! ! A5 A(7,1,46) 110.2454 -DE/DX = 0.0 ! ! A6 A(39,1,46) 107.0259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3564 -DE/DX = 0.0 ! ! A8 A(1,2,31) 108.9117 -DE/DX = 0.0 ! ! A9 A(1,2,38) 105.8914 -DE/DX = 0.0 ! ! A10 A(3,2,31) 113.6999 -DE/DX = 0.0 ! ! A11 A(3,2,38) 108.2137 -DE/DX = 0.0 ! ! A12 A(31,2,38) 107.3522 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7785 -DE/DX = 0.0 ! ! A14 A(2,3,20) 121.2355 -DE/DX = 0.0 ! ! A15 A(4,3,20) 121.6448 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.49 -DE/DX = 0.0 ! ! A17 A(3,4,6) 122.6594 -DE/DX = 0.0 ! ! A18 A(5,4,6) 117.7129 -DE/DX = 0.0 ! ! A19 A(4,6,7) 122.7014 -DE/DX = 0.0 ! ! A20 A(4,6,19) 117.2731 -DE/DX = 0.0 ! ! A21 A(7,6,19) 120.0183 -DE/DX = 0.0 ! ! A22 A(1,7,6) 117.2184 -DE/DX = 0.0 ! ! A23 A(1,7,8) 119.1578 -DE/DX = 0.0 ! ! A24 A(6,7,8) 123.4908 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.997 -DE/DX = 0.0 ! ! A26 A(7,8,13) 121.4107 -DE/DX = 0.0 ! ! A27 A(9,8,13) 117.5916 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.2366 -DE/DX = 0.0 ! ! A29 A(8,9,18) 119.4698 -DE/DX = 0.0 ! ! A30 A(10,9,18) 119.272 -DE/DX = 0.0 ! ! A31 A(9,10,11) 120.3663 -DE/DX = 0.0 ! ! A32 A(9,10,17) 119.5408 -DE/DX = 0.0 ! ! A33 A(11,10,17) 120.0881 -DE/DX = 0.0 ! ! A34 A(10,11,12) 119.2484 -DE/DX = 0.0 ! ! A35 A(10,11,16) 120.3496 -DE/DX = 0.0 ! ! A36 A(12,11,16) 120.3995 -DE/DX = 0.0 ! ! A37 A(11,12,13) 120.4603 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.1125 -DE/DX = 0.0 ! ! A39 A(13,12,15) 119.4271 -DE/DX = 0.0 ! ! A40 A(8,13,12) 121.0841 -DE/DX = 0.0 ! ! A41 A(8,13,14) 120.1276 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.7784 -DE/DX = 0.0 ! ! A43 A(3,20,21) 121.5588 -DE/DX = 0.0 ! ! A44 A(3,20,25) 120.3806 -DE/DX = 0.0 ! ! A45 A(21,20,25) 118.0335 -DE/DX = 0.0 ! ! A46 A(20,21,22) 120.8967 -DE/DX = 0.0 ! ! A47 A(20,21,30) 119.9421 -DE/DX = 0.0 ! ! A48 A(22,21,30) 119.1494 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.358 -DE/DX = 0.0 ! ! A50 A(21,22,29) 119.5572 -DE/DX = 0.0 ! ! A51 A(23,22,29) 120.0841 -DE/DX = 0.0 ! ! A52 A(22,23,24) 119.402 -DE/DX = 0.0 ! ! A53 A(22,23,28) 120.2875 -DE/DX = 0.0 ! ! A54 A(24,23,28) 120.3088 -DE/DX = 0.0 ! ! A55 A(23,24,25) 120.3197 -DE/DX = 0.0 ! ! A56 A(23,24,27) 120.0923 -DE/DX = 0.0 ! ! A57 A(25,24,27) 119.583 -DE/DX = 0.0 ! ! A58 A(20,25,24) 120.9851 -DE/DX = 0.0 ! ! A59 A(20,25,26) 119.0708 -DE/DX = 0.0 ! ! A60 A(24,25,26) 119.917 -DE/DX = 0.0 ! ! A61 A(2,31,32) 125.4132 -DE/DX = 0.0 ! ! A62 A(2,31,33) 111.0454 -DE/DX = 0.0 ! ! A63 A(32,31,33) 123.5156 -DE/DX = 0.0 ! ! A64 A(31,33,34) 115.1016 -DE/DX = 0.0 ! ! A65 A(33,34,35) 105.5243 -DE/DX = 0.0 ! ! A66 A(33,34,36) 110.4026 -DE/DX = 0.0 ! ! A67 A(33,34,37) 110.3557 -DE/DX = 0.0 ! ! A68 A(35,34,36) 110.7174 -DE/DX = 0.0 ! ! A69 A(35,34,37) 110.7541 -DE/DX = 0.0 ! ! A70 A(36,34,37) 109.0572 -DE/DX = 0.0 ! ! A71 A(1,39,40) 126.0154 -DE/DX = 0.0 ! ! A72 A(1,39,41) 110.0497 -DE/DX = 0.0 ! ! A73 A(40,39,41) 123.9256 -DE/DX = 0.0 ! ! A74 A(39,41,42) 114.9133 -DE/DX = 0.0 ! ! A75 A(41,42,43) 105.5666 -DE/DX = 0.0 ! ! A76 A(41,42,44) 110.6089 -DE/DX = 0.0 ! ! A77 A(41,42,45) 109.7273 -DE/DX = 0.0 ! ! A78 A(43,42,44) 110.7523 -DE/DX = 0.0 ! ! A79 A(43,42,45) 110.6884 -DE/DX = 0.0 ! ! A80 A(44,42,45) 109.4447 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -47.8017 -DE/DX = 0.0 ! ! D2 D(7,1,2,31) -174.6945 -DE/DX = 0.0 ! ! D3 D(7,1,2,38) 70.1341 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 75.6416 -DE/DX = 0.0 ! ! D5 D(39,1,2,31) -51.2511 -DE/DX = 0.0 ! ! D6 D(39,1,2,38) -166.4225 -DE/DX = 0.0 ! ! D7 D(46,1,2,3) -167.7332 -DE/DX = 0.0 ! ! D8 D(46,1,2,31) 65.374 -DE/DX = 0.0 ! ! D9 D(46,1,2,38) -49.7974 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) 35.1075 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -148.9374 -DE/DX = 0.0 ! ! D12 D(39,1,7,6) -89.335 -DE/DX = 0.0 ! ! D13 D(39,1,7,8) 86.6201 -DE/DX = 0.0 ! ! D14 D(46,1,7,6) 152.7638 -DE/DX = 0.0 ! ! D15 D(46,1,7,8) -31.281 -DE/DX = 0.0 ! ! D16 D(2,1,39,40) -79.9553 -DE/DX = 0.0 ! ! D17 D(2,1,39,41) 101.1274 -DE/DX = 0.0 ! ! D18 D(7,1,39,40) 43.8809 -DE/DX = 0.0 ! ! D19 D(7,1,39,41) -135.0364 -DE/DX = 0.0 ! ! D20 D(46,1,39,40) 163.7503 -DE/DX = 0.0 ! ! D21 D(46,1,39,41) -15.167 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 32.3189 -DE/DX = 0.0 ! ! D23 D(1,2,3,20) -154.2821 -DE/DX = 0.0 ! ! D24 D(31,2,3,4) 156.601 -DE/DX = 0.0 ! ! D25 D(31,2,3,20) -30.0 -DE/DX = 0.0 ! ! D26 D(38,2,3,4) -84.2334 -DE/DX = 0.0 ! ! D27 D(38,2,3,20) 89.1656 -DE/DX = 0.0 ! ! D28 D(1,2,31,32) 71.0805 -DE/DX = 0.0 ! ! D29 D(1,2,31,33) -107.1223 -DE/DX = 0.0 ! ! D30 D(3,2,31,32) -55.0407 -DE/DX = 0.0 ! ! D31 D(3,2,31,33) 126.7566 -DE/DX = 0.0 ! ! D32 D(38,2,31,32) -174.6964 -DE/DX = 0.0 ! ! D33 D(38,2,31,33) 7.1009 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 173.7011 -DE/DX = 0.0 ! ! D35 D(2,3,4,6) -1.9324 -DE/DX = 0.0 ! ! D36 D(20,3,4,5) 0.3311 -DE/DX = 0.0 ! ! D37 D(20,3,4,6) -175.3024 -DE/DX = 0.0 ! ! D38 D(2,3,20,21) -35.6109 -DE/DX = 0.0 ! ! D39 D(2,3,20,25) 146.3166 -DE/DX = 0.0 ! ! D40 D(4,3,20,21) 137.4653 -DE/DX = 0.0 ! ! D41 D(4,3,20,25) -40.6072 -DE/DX = 0.0 ! ! D42 D(3,4,6,7) -13.3358 -DE/DX = 0.0 ! ! D43 D(3,4,6,19) 167.6364 -DE/DX = 0.0 ! ! D44 D(5,4,6,7) 170.9573 -DE/DX = 0.0 ! ! D45 D(5,4,6,19) -8.0705 -DE/DX = 0.0 ! ! D46 D(4,6,7,1) -5.4044 -DE/DX = 0.0 ! ! D47 D(4,6,7,8) 178.8314 -DE/DX = 0.0 ! ! D48 D(19,6,7,1) 173.5975 -DE/DX = 0.0 ! ! D49 D(19,6,7,8) -2.1667 -DE/DX = 0.0 ! ! D50 D(1,7,8,9) 158.2914 -DE/DX = 0.0 ! ! D51 D(1,7,8,13) -21.3966 -DE/DX = 0.0 ! ! D52 D(6,7,8,9) -26.0222 -DE/DX = 0.0 ! ! D53 D(6,7,8,13) 154.2899 -DE/DX = 0.0 ! ! D54 D(7,8,9,10) 179.0823 -DE/DX = 0.0 ! ! D55 D(7,8,9,18) -2.6222 -DE/DX = 0.0 ! ! D56 D(13,8,9,10) -1.2182 -DE/DX = 0.0 ! ! D57 D(13,8,9,18) 177.0773 -DE/DX = 0.0 ! ! D58 D(7,8,13,12) -179.0073 -DE/DX = 0.0 ! ! D59 D(7,8,13,14) -0.1719 -DE/DX = 0.0 ! ! D60 D(9,8,13,12) 1.2944 -DE/DX = 0.0 ! ! D61 D(9,8,13,14) -179.8702 -DE/DX = 0.0 ! ! D62 D(8,9,10,11) 0.4523 -DE/DX = 0.0 ! ! D63 D(8,9,10,17) 179.6581 -DE/DX = 0.0 ! ! D64 D(18,9,10,11) -177.8466 -DE/DX = 0.0 ! ! D65 D(18,9,10,17) 1.3592 -DE/DX = 0.0 ! ! D66 D(9,10,11,12) 0.2768 -DE/DX = 0.0 ! ! D67 D(9,10,11,16) 179.6952 -DE/DX = 0.0 ! ! D68 D(17,10,11,12) -178.9246 -DE/DX = 0.0 ! ! D69 D(17,10,11,16) 0.4937 -DE/DX = 0.0 ! ! D70 D(10,11,12,13) -0.1994 -DE/DX = 0.0 ! ! D71 D(10,11,12,15) 179.8322 -DE/DX = 0.0 ! ! D72 D(16,11,12,13) -179.6174 -DE/DX = 0.0 ! ! D73 D(16,11,12,15) 0.4142 -DE/DX = 0.0 ! ! D74 D(11,12,13,8) -0.6086 -DE/DX = 0.0 ! ! D75 D(11,12,13,14) -179.4594 -DE/DX = 0.0 ! ! D76 D(15,12,13,8) 179.36 -DE/DX = 0.0 ! ! D77 D(15,12,13,14) 0.5092 -DE/DX = 0.0 ! ! D78 D(3,20,21,22) -177.2957 -DE/DX = 0.0 ! ! D79 D(3,20,21,30) 1.4416 -DE/DX = 0.0 ! ! D80 D(25,20,21,22) 0.8205 -DE/DX = 0.0 ! ! D81 D(25,20,21,30) 179.5578 -DE/DX = 0.0 ! ! D82 D(3,20,25,24) 177.4084 -DE/DX = 0.0 ! ! D83 D(3,20,25,26) -4.4858 -DE/DX = 0.0 ! ! D84 D(21,20,25,24) -0.7309 -DE/DX = 0.0 ! ! D85 D(21,20,25,26) 177.375 -DE/DX = 0.0 ! ! D86 D(20,21,22,23) -0.4021 -DE/DX = 0.0 ! ! D87 D(20,21,22,29) 179.2853 -DE/DX = 0.0 ! ! D88 D(30,21,22,23) -179.1492 -DE/DX = 0.0 ! ! D89 D(30,21,22,29) 0.5382 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.1287 -DE/DX = 0.0 ! ! D91 D(21,22,23,28) -179.657 -DE/DX = 0.0 ! ! D92 D(29,22,23,24) -179.8144 -DE/DX = 0.0 ! ! D93 D(29,22,23,28) 0.6573 -DE/DX = 0.0 ! ! D94 D(22,23,24,25) 0.2185 -DE/DX = 0.0 ! ! D95 D(22,23,24,27) -178.9702 -DE/DX = 0.0 ! ! D96 D(28,23,24,25) 179.7466 -DE/DX = 0.0 ! ! D97 D(28,23,24,27) 0.5579 -DE/DX = 0.0 ! ! D98 D(23,24,25,20) 0.2213 -DE/DX = 0.0 ! ! D99 D(23,24,25,26) -177.8686 -DE/DX = 0.0 ! ! D100 D(27,24,25,20) 179.4142 -DE/DX = 0.0 ! ! D101 D(27,24,25,26) 1.3242 -DE/DX = 0.0 ! ! D102 D(2,31,33,34) 178.1889 -DE/DX = 0.0 ! ! D103 D(32,31,33,34) -0.0543 -DE/DX = 0.0 ! ! D104 D(31,33,34,35) -179.6074 -DE/DX = 0.0 ! ! D105 D(31,33,34,36) -59.9344 -DE/DX = 0.0 ! ! D106 D(31,33,34,37) 60.7008 -DE/DX = 0.0 ! ! D107 D(1,39,41,42) -174.1769 -DE/DX = 0.0 ! ! D108 D(40,39,41,42) 6.8785 -DE/DX = 0.0 ! ! D109 D(39,41,42,43) -177.9995 -DE/DX = 0.0 ! ! D110 D(39,41,42,44) -58.1497 -DE/DX = 0.0 ! ! D111 D(39,41,42,45) 62.6929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081356 -0.264304 -0.170999 2 6 0 0.015120 0.085826 1.351784 3 6 0 1.349579 -0.145003 2.059892 4 6 0 2.470280 0.059788 1.330165 5 1 0 3.441009 0.009252 1.815294 6 6 0 2.434629 0.438386 -0.068882 7 6 0 1.309956 0.361983 -0.818958 8 6 0 1.247867 0.765887 -2.236720 9 6 0 2.137809 1.727384 -2.757372 10 6 0 2.096081 2.098090 -4.097689 11 6 0 1.156616 1.526358 -4.959861 12 6 0 0.257604 0.584282 -4.460118 13 6 0 0.296972 0.212789 -3.116727 14 1 0 -0.409747 -0.529480 -2.758820 15 1 0 -0.480727 0.132731 -5.117626 16 1 0 1.121036 1.819696 -6.005439 17 1 0 2.791664 2.846431 -4.468653 18 1 0 2.851561 2.208459 -2.095430 19 1 0 3.363995 0.779641 -0.516081 20 6 0 1.409049 -0.430096 3.508282 21 6 0 0.514582 0.169889 4.414563 22 6 0 0.618422 -0.065421 5.784545 23 6 0 1.611423 -0.911110 6.281840 24 6 0 2.499302 -1.522285 5.393982 25 6 0 2.398221 -1.286841 4.024777 26 1 0 3.069812 -1.792363 3.337259 27 1 0 3.266182 -2.195937 5.767434 28 1 0 1.687847 -1.098119 7.349514 29 1 0 -0.076698 0.418469 6.465939 30 1 0 -0.256890 0.842547 4.050112 31 6 0 -1.152030 -0.667872 1.982158 32 8 0 -1.192387 -1.861922 2.177642 33 8 0 -2.174261 0.170662 2.267682 34 6 0 -3.340217 -0.457552 2.829884 35 1 0 -4.057219 0.348037 2.989867 36 1 0 -3.742883 -1.201839 2.138216 37 1 0 -3.090178 -0.946828 3.774741 38 1 0 -0.220599 1.158224 1.404077 39 6 0 0.071040 -1.785952 -0.412185 40 8 0 1.018394 -2.527225 -0.310379 41 8 0 -1.167482 -2.188661 -0.785538 42 6 0 -1.329440 -3.612279 -0.911328 43 1 0 -2.355800 -3.761406 -1.248534 44 1 0 -0.620513 -4.017376 -1.637645 45 1 0 -1.168698 -4.088918 0.058707 46 1 0 -0.829753 0.137210 -0.621295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563920 0.000000 3 C 2.568948 1.528227 0.000000 4 C 2.839980 2.455393 1.352927 0.000000 5 H 3.912475 3.457950 2.111327 1.086379 0.000000 6 C 2.458067 2.827829 2.459544 1.449807 2.178779 7 C 1.523661 2.542633 2.923419 2.460976 3.406624 8 C 2.586358 3.854804 4.393284 3.836084 4.669174 9 C 3.858127 4.907717 5.228114 4.427118 5.055649 10 C 5.005889 6.170605 6.595797 5.810017 6.413692 11 C 5.224543 6.573812 7.218560 6.590976 7.309089 12 C 4.375810 5.838276 6.650925 6.220805 7.060137 13 C 2.991893 4.479191 5.294656 4.951922 5.852455 14 H 2.647323 4.178059 5.144223 5.036029 6.003422 15 H 4.994266 6.488554 7.412416 7.091387 7.966219 16 H 6.282092 7.639246 8.304326 7.663473 8.356066 17 H 5.957539 7.014814 7.324628 6.441658 6.925259 18 H 4.182348 4.943102 5.006140 4.061633 4.525232 19 H 3.461882 3.896828 3.398305 2.173831 2.456571 20 C 3.915017 2.619102 1.477379 2.471920 2.681062 21 C 4.626401 3.104375 2.518105 3.653818 3.917394 22 C 5.983018 4.476184 3.796573 4.825615 4.871091 23 C 6.663226 5.277074 4.298875 5.118531 4.913703 24 C 6.196611 5.009645 3.786149 4.361009 4.004925 25 C 4.900814 3.835137 2.502841 3.013226 2.765697 26 H 4.855277 4.098884 2.702715 2.796128 2.387464 27 H 7.009944 5.939176 4.650330 5.040943 4.529110 28 H 7.735255 6.338178 5.385439 6.179442 5.909943 29 H 6.673837 5.125784 4.665299 5.743859 5.845529 30 H 4.376906 2.815597 2.741710 3.930430 4.400369 31 C 2.513999 1.525671 2.556850 3.751762 4.645681 32 O 3.113024 2.435947 3.069734 4.222122 5.010084 33 O 3.350249 2.374754 3.544047 4.739514 5.635776 34 C 4.555195 3.706525 4.762852 6.023178 6.872578 35 H 5.243456 4.397273 5.508303 6.741360 7.597224 36 H 4.564674 4.049586 5.201558 6.391248 7.292416 37 H 5.108163 4.071851 4.826497 6.156941 6.885486 38 H 2.143741 1.099243 2.143351 2.907380 3.859612 39 C 1.540678 2.572599 3.230872 3.492691 4.420533 40 O 2.453218 3.255362 3.376810 3.389984 4.101373 41 O 2.374954 3.337662 4.313769 4.771272 5.730038 42 C 3.707744 4.539328 5.294080 5.739881 6.580816 43 H 4.396651 5.213839 6.144419 6.673999 7.563591 44 H 4.090137 5.116345 5.705113 5.914741 6.680755 45 H 4.030269 4.527909 5.089295 5.663084 6.413267 46 H 1.092748 2.146973 3.466684 3.834633 4.918612 6 7 8 9 10 6 C 0.000000 7 C 1.354009 0.000000 8 C 2.493027 1.475481 0.000000 9 C 2.996263 2.511396 1.409805 0.000000 10 C 4.370414 3.792379 2.440786 1.391264 0.000000 11 C 5.170944 4.304226 2.828805 2.419526 1.397430 12 C 4.903435 3.796698 2.440717 2.782301 2.408934 13 C 3.729588 2.515579 1.408734 2.410771 2.784500 14 H 4.032741 2.741377 2.167545 3.403451 3.869867 15 H 5.838025 4.662365 3.418851 3.869166 3.397476 16 H 6.235082 5.390752 3.915334 3.404745 2.160492 17 H 5.028333 4.657061 3.419575 2.146689 1.086951 18 H 2.722845 2.723124 2.161669 1.085837 2.142889 19 H 1.086354 2.117841 2.727414 2.724910 4.021670 20 C 3.821280 4.400251 5.870384 6.666650 8.044534 21 C 4.884665 5.297099 6.718072 7.516469 8.870036 22 C 6.149394 6.653356 8.088756 8.859291 10.223640 23 C 6.544500 7.220317 8.689669 9.431123 10.817800 24 C 5.804421 6.600426 8.064083 8.782687 10.166687 25 C 4.442497 5.231128 6.689047 7.426366 8.804743 26 H 4.120862 5.001244 6.397920 7.099421 8.447617 27 H 6.457068 7.331462 8.769976 9.451878 10.822590 28 H 7.612564 8.306541 9.775683 10.504050 11.892050 29 H 7.000789 7.415910 8.809736 9.575320 10.914776 30 H 4.936976 5.137488 6.464861 7.270444 8.573186 31 C 4.277230 3.868879 5.061038 6.246874 7.427335 32 O 4.847013 4.493004 5.687426 6.951812 8.116372 33 O 5.174271 4.658725 5.688136 6.802095 7.903718 34 C 6.523373 5.967394 6.943904 8.124047 9.169292 35 H 7.176921 6.581329 7.458937 8.562226 9.547734 36 H 6.761899 6.059835 6.922398 8.193270 9.158032 37 H 6.871372 6.494323 7.608527 8.783607 9.906764 38 H 3.120579 2.813980 3.945342 4.817021 6.043160 39 C 3.263754 2.512768 3.350483 4.702655 5.724466 40 O 3.295283 2.948081 3.822046 5.034140 6.074427 41 O 4.515548 3.555924 4.082792 5.490764 6.324351 42 C 5.593372 4.771760 5.250477 6.628853 7.382100 43 H 6.479047 5.533954 5.870206 7.252306 7.891174 44 H 5.625720 4.855486 5.170043 6.470270 7.129559 45 H 5.787635 5.169578 5.888795 7.258971 8.137166 46 H 3.324463 2.160543 2.705797 3.987217 4.948825 11 12 13 14 15 11 C 0.000000 12 C 1.394801 0.000000 13 C 2.421073 1.394367 0.000000 14 H 3.394782 2.140150 1.085593 0.000000 15 H 2.155917 1.086898 2.148213 2.451026 0.000000 16 H 1.086530 2.158651 3.406742 4.289809 2.489921 17 H 2.158068 3.396888 3.871339 4.956747 4.300450 18 H 3.397509 3.867598 3.398776 4.309586 4.954439 19 H 5.017697 5.024267 4.060950 4.580918 6.031136 20 C 8.694876 8.114813 6.748389 6.526443 8.848407 21 C 9.493789 8.888067 7.534555 7.266424 9.584083 22 C 10.875002 10.271584 8.911419 8.617515 10.959230 23 C 11.511904 10.929716 9.556358 9.271693 11.636774 24 C 10.876538 10.323087 8.960631 8.713002 11.050500 25 C 9.496282 8.948563 7.593761 7.380749 9.689533 26 H 9.138732 8.622996 7.305013 7.131927 9.370027 27 H 11.549052 11.017440 9.671943 9.433268 11.745065 28 H 12.597253 12.014303 10.639324 10.339326 12.714058 29 H 11.545448 10.932428 9.592154 9.279316 11.594130 30 H 9.145775 8.529679 7.215742 6.947473 9.197899 31 C 7.637808 6.712517 5.373434 4.800729 7.176248 32 O 8.242706 7.221237 5.878177 5.172677 7.596449 33 O 8.072796 7.165777 5.924579 5.373028 7.577089 34 C 9.210729 8.195967 7.002905 6.310819 8.466878 35 H 9.579701 8.612537 7.501183 6.864509 8.863920 36 H 9.046040 7.920363 6.777612 5.961780 8.066596 37 H 10.022234 9.020247 7.765940 7.074341 9.329998 38 H 6.521652 5.911588 4.647515 4.495980 6.606959 39 C 5.729854 4.694527 3.370543 2.704916 5.111454 40 O 6.169953 5.242196 3.987946 3.467771 5.694941 41 O 6.052088 4.818986 3.653221 2.687170 4.962608 42 C 6.998334 5.720468 4.705331 3.709812 5.695468 43 H 7.353330 6.002430 5.130455 4.063672 5.800868 44 H 6.702857 5.469251 4.574249 3.669723 5.417858 45 H 7.881905 6.655293 5.544028 4.602614 6.714912 46 H 4.969763 4.014820 2.739051 2.278133 4.509859 16 17 18 19 20 16 H 0.000000 17 H 2.491364 0.000000 18 H 4.293486 2.458207 0.000000 19 H 6.020434 4.496888 2.190537 0.000000 20 C 9.780357 8.733770 6.359591 4.634736 0.000000 21 C 10.567217 9.553036 7.210912 5.727321 1.407622 22 C 11.950314 10.877956 8.500086 6.924608 2.437100 23 C 12.596626 11.449243 9.024871 7.220933 2.822225 24 C 11.958898 10.790862 8.374594 6.401203 2.436677 25 C 10.577665 9.453945 7.062547 5.081581 1.406855 26 H 10.204446 9.084494 6.750432 4.642196 2.154799 27 H 12.622500 11.420513 9.021931 6.953143 3.416271 28 H 13.681728 12.507875 10.074455 8.258513 3.908842 29 H 12.606873 11.562343 9.223654 7.792138 3.416905 30 H 10.196450 9.267070 7.021102 5.827940 2.165307 31 C 8.669286 8.337626 6.397558 5.360129 2.990772 32 O 9.266556 9.067220 7.154067 5.915625 3.253951 33 O 9.056645 8.786260 6.960478 6.228361 3.839285 34 C 10.156356 10.088851 8.348919 7.594248 4.797552 35 H 10.483111 10.429701 8.777964 8.219025 5.545658 36 H 9.955224 10.136050 8.546379 7.840872 5.386564 37 H 11.001813 10.813807 8.928550 7.940290 4.536635 38 H 7.558998 6.812688 4.773648 4.084073 3.099386 39 C 6.737038 6.731693 5.149751 4.175718 4.358746 40 O 7.165191 7.022243 5.382714 4.059498 4.374098 41 O 6.967898 7.388661 6.099442 5.423810 5.307349 42 C 7.839716 8.447069 7.263874 6.439993 6.095782 43 H 8.115740 8.973799 7.967003 7.339868 6.920912 44 H 7.495467 8.171254 7.143241 6.336055 6.593047 45 H 8.770887 9.180441 7.775587 6.676717 5.650781 46 H 5.968696 5.937735 4.473838 4.243974 4.731541 21 22 23 24 25 21 C 0.000000 22 C 1.393917 0.000000 23 C 2.420401 1.395903 0.000000 24 C 2.786006 2.410955 1.396480 0.000000 25 C 2.412901 2.785020 2.419619 1.392973 0.000000 26 H 3.397090 3.870511 3.402067 2.151402 1.085941 27 H 3.872815 3.398533 2.157225 1.086912 2.148643 28 H 3.405632 2.158532 1.086619 2.159278 3.405014 29 H 2.149313 1.087031 2.156717 3.398734 3.872025 30 H 1.086491 2.144490 3.398017 3.872340 3.403609 31 C 3.065295 4.237405 5.116943 5.069793 4.142427 32 O 3.470708 4.417714 5.060616 4.908030 4.078613 33 O 3.440781 4.497014 5.622731 5.872139 5.110703 34 C 4.214779 4.955261 6.053136 6.465929 5.919895 35 H 4.791957 5.462855 6.675031 7.229512 6.739181 36 H 5.018905 5.797254 6.776632 7.047523 6.424912 37 H 3.827626 4.309281 5.328403 5.847682 5.504602 38 H 3.252741 4.624907 5.606338 5.522892 4.438990 39 C 5.226809 6.454403 6.924456 6.299011 5.035028 40 O 5.463820 6.585481 6.813285 5.978522 4.715511 41 O 5.952575 7.131872 7.700798 7.216358 6.055299 42 C 6.787512 7.823624 8.227190 7.667090 6.608195 43 H 7.467586 8.483544 8.976056 8.526940 7.518776 44 H 7.446533 8.499519 8.794809 8.087182 6.973636 45 H 6.320154 7.222711 7.520300 6.964696 6.025301 46 H 5.212310 6.570621 7.396728 7.072488 5.833843 26 27 28 29 30 26 H 0.000000 27 H 2.471271 0.000000 28 H 4.299999 2.489844 0.000000 29 H 4.957514 4.300916 2.488847 0.000000 30 H 4.303239 4.959196 4.293511 2.459376 0.000000 31 C 4.574357 6.015306 6.087572 4.737169 2.712762 32 O 4.417679 5.733847 5.968869 4.983416 3.419861 33 O 5.700682 6.888213 6.507741 4.699632 2.702739 34 C 6.567163 7.436108 6.791083 4.963755 3.561758 35 H 7.449602 8.235222 7.355520 5.285128 3.976324 36 H 6.942568 7.955278 7.527365 5.898771 4.470683 37 H 6.233121 6.777493 5.969205 4.264697 3.362322 38 H 4.823896 6.515131 6.639388 5.117655 2.665046 39 C 4.801147 6.968838 7.958086 7.224256 5.189281 40 O 4.248953 6.488614 7.820772 7.469593 5.656465 41 O 5.925299 7.911945 8.690297 7.782728 5.779353 42 C 6.380910 8.229923 9.146941 8.499432 6.753645 43 H 7.371832 9.125853 9.867655 9.065250 7.326490 44 H 6.581707 8.559161 9.727262 9.254217 7.490104 45 H 5.829926 7.472691 8.382159 7.909590 6.409528 46 H 5.882178 7.939529 8.449742 7.132677 4.758962 31 32 33 34 35 31 C 0.000000 32 O 1.210619 0.000000 33 O 1.352634 2.259112 0.000000 34 C 2.356064 2.647801 1.438811 0.000000 35 H 3.238467 3.708219 2.024485 1.090256 0.000000 36 H 2.649904 2.634824 2.088324 1.092936 1.796172 37 H 2.654729 2.643810 2.087801 1.093008 1.796628 38 H 2.129875 3.265587 2.353272 3.791527 4.229749 39 C 2.911851 2.882572 4.006420 4.890024 5.759373 40 O 3.663832 3.394176 4.911013 5.756935 6.702283 41 O 3.158034 2.981244 3.987752 4.559474 5.388794 42 C 4.131981 3.553065 5.013030 5.290765 6.192269 43 H 4.632104 4.086595 5.278058 5.340227 6.143809 44 H 4.960309 4.419213 5.933412 6.326765 7.230605 45 H 3.924729 3.074078 4.902525 5.057839 6.051596 46 H 2.744082 3.458625 3.186693 4.308922 4.847832 36 37 38 39 40 36 H 0.000000 37 H 1.780244 0.000000 38 H 4.302946 4.276187 0.000000 39 C 4.625120 5.312981 3.471604 0.000000 40 O 5.515617 6.005516 4.249353 1.207199 0.000000 41 O 4.019309 5.102456 4.110066 1.354807 2.262400 42 C 4.575439 5.671337 5.417409 2.354986 2.655336 43 H 4.466033 5.804692 5.983159 3.239051 3.713291 44 H 5.650979 6.694881 6.016547 2.638040 2.582286 45 H 4.391584 5.231990 5.499219 2.657506 2.712652 46 H 4.230163 5.060612 2.348547 2.133941 3.257534 41 42 43 44 45 41 O 0.000000 42 C 1.438312 0.000000 43 H 2.024844 1.090579 0.000000 44 H 2.090325 1.092803 1.796705 0.000000 45 H 2.079357 1.092699 1.795927 1.784163 0.000000 46 H 2.355995 3.793741 4.233374 4.282211 4.293884 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879715 0.372863 -0.201734 2 6 0 0.557822 0.082670 -0.744984 3 6 0 1.230597 -1.080372 -0.016845 4 6 0 0.422950 -2.071524 0.425579 5 1 0 0.861998 -2.966839 0.856701 6 6 0 -1.017778 -2.036046 0.267511 7 6 0 -1.687218 -0.914253 -0.088538 8 6 0 -3.149572 -0.864515 -0.278521 9 6 0 -3.875305 -2.019864 -0.633527 10 6 0 -5.256612 -1.982801 -0.795485 11 6 0 -5.956981 -0.786795 -0.616975 12 6 0 -5.254818 0.370408 -0.280343 13 6 0 -3.870235 0.335401 -0.119214 14 1 0 -3.352303 1.250224 0.151632 15 1 0 -5.785112 1.308849 -0.140827 16 1 0 -7.035128 -0.757082 -0.748359 17 1 0 -5.787921 -2.888897 -1.075063 18 1 0 -3.344724 -2.950488 -0.810916 19 1 0 -1.562815 -2.955190 0.463145 20 6 0 2.702030 -1.185308 0.063904 21 6 0 3.529058 -0.779670 -1.000466 22 6 0 4.912430 -0.936480 -0.931924 23 6 0 5.503897 -1.493748 0.203049 24 6 0 4.697285 -1.890815 1.271633 25 6 0 3.314521 -1.736600 1.204155 26 1 0 2.696426 -2.015417 2.052382 27 1 0 5.147304 -2.310579 2.167546 28 1 0 6.582867 -1.610341 0.257534 29 1 0 5.529488 -0.626341 -1.771382 30 1 0 3.088284 -0.356528 -1.898871 31 6 0 1.367760 1.375271 -0.715762 32 8 0 1.774374 1.925922 0.282761 33 8 0 1.548369 1.863652 -1.964155 34 6 0 2.268911 3.107034 -2.034837 35 1 0 2.317293 3.356394 -3.095091 36 1 0 1.740980 3.885509 -1.478262 37 1 0 3.272611 2.989012 -1.618517 38 1 0 0.429687 -0.200160 -1.799462 39 6 0 -0.845419 1.099617 1.156332 40 8 0 -0.659045 0.584975 2.232314 41 8 0 -1.081033 2.422263 0.981413 42 6 0 -0.943464 3.224237 2.167437 43 1 0 -1.198906 4.240391 1.864878 44 1 0 -1.619366 2.871924 2.950540 45 1 0 0.087035 3.176232 2.527659 46 1 0 -1.349873 1.052589 -0.916594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3529935 0.1305567 0.1138567 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19936 -19.18849 -19.13943 -19.12910 -10.31788 Alpha occ. eigenvalues -- -10.30860 -10.24374 -10.23277 -10.22017 -10.21670 Alpha occ. eigenvalues -- -10.20295 -10.20266 -10.20096 -10.19813 -10.19039 Alpha occ. eigenvalues -- -10.19022 -10.18996 -10.18927 -10.18910 -10.18885 Alpha occ. eigenvalues -- -10.18864 -10.18809 -10.18783 -10.18740 -10.18687 Alpha occ. eigenvalues -- -10.18534 -1.10673 -1.09506 -1.01802 -1.00826 Alpha occ. eigenvalues -- -0.87194 -0.85586 -0.84153 -0.79121 -0.78060 Alpha occ. eigenvalues -- -0.74675 -0.74586 -0.74086 -0.73966 -0.71488 Alpha occ. eigenvalues -- -0.70761 -0.65372 -0.63228 -0.60325 -0.60209 Alpha occ. eigenvalues -- -0.59243 -0.58383 -0.56152 -0.55679 -0.53022 Alpha occ. eigenvalues -- -0.52500 -0.51193 -0.49918 -0.49342 -0.48065 Alpha occ. eigenvalues -- -0.47707 -0.47298 -0.46593 -0.46293 -0.45865 Alpha occ. eigenvalues -- -0.44303 -0.44261 -0.43791 -0.43007 -0.42413 Alpha occ. eigenvalues -- -0.41930 -0.41779 -0.41635 -0.40903 -0.39722 Alpha occ. eigenvalues -- -0.38796 -0.37928 -0.37166 -0.36642 -0.36349 Alpha occ. eigenvalues -- -0.36047 -0.35418 -0.35066 -0.34604 -0.33989 Alpha occ. eigenvalues -- -0.33070 -0.32592 -0.31610 -0.30755 -0.29461 Alpha occ. eigenvalues -- -0.27869 -0.27484 -0.25900 -0.24974 -0.24732 Alpha occ. eigenvalues -- -0.24459 -0.19446 Alpha virt. eigenvalues -- -0.05864 -0.00630 -0.00233 0.00167 0.00919 Alpha virt. eigenvalues -- 0.02163 0.03176 0.08542 0.09282 0.09464 Alpha virt. eigenvalues -- 0.10687 0.11405 0.12029 0.12265 0.13072 Alpha virt. eigenvalues -- 0.13498 0.14264 0.14888 0.15437 0.15569 Alpha virt. eigenvalues -- 0.16080 0.16155 0.16450 0.16882 0.17172 Alpha virt. eigenvalues -- 0.17491 0.17854 0.18190 0.19280 0.19392 Alpha virt. eigenvalues -- 0.20371 0.22052 0.22327 0.22859 0.23760 Alpha virt. eigenvalues -- 0.24774 0.25935 0.27795 0.28706 0.29500 Alpha virt. eigenvalues -- 0.30547 0.30817 0.31251 0.33094 0.33516 Alpha virt. eigenvalues -- 0.33960 0.35041 0.35463 0.35938 0.37231 Alpha virt. eigenvalues -- 0.38549 0.40731 0.44822 0.45336 0.47895 Alpha virt. eigenvalues -- 0.49184 0.50029 0.50919 0.51148 0.51831 Alpha virt. eigenvalues -- 0.53231 0.53755 0.53845 0.53974 0.54445 Alpha virt. eigenvalues -- 0.55031 0.55345 0.55900 0.56134 0.56640 Alpha virt. eigenvalues -- 0.57136 0.58028 0.58372 0.59082 0.59439 Alpha virt. eigenvalues -- 0.59884 0.59940 0.60123 0.60480 0.61088 Alpha virt. eigenvalues -- 0.61239 0.61590 0.61728 0.62026 0.62233 Alpha virt. eigenvalues -- 0.62514 0.62890 0.64137 0.64316 0.65512 Alpha virt. eigenvalues -- 0.66223 0.66995 0.67364 0.67860 0.69510 Alpha virt. eigenvalues -- 0.71271 0.71993 0.72456 0.74016 0.75131 Alpha virt. eigenvalues -- 0.76171 0.77429 0.77699 0.79127 0.81071 Alpha virt. eigenvalues -- 0.81223 0.81687 0.82242 0.82915 0.83735 Alpha virt. eigenvalues -- 0.83994 0.84169 0.84549 0.84756 0.85015 Alpha virt. eigenvalues -- 0.85643 0.86451 0.86822 0.87575 0.88109 Alpha virt. eigenvalues -- 0.88734 0.89206 0.89336 0.90616 0.91064 Alpha virt. eigenvalues -- 0.91978 0.92658 0.93005 0.93554 0.94645 Alpha virt. eigenvalues -- 0.95052 0.96216 0.96560 0.97144 0.97985 Alpha virt. eigenvalues -- 0.98233 0.99708 1.00580 1.01328 1.01902 Alpha virt. eigenvalues -- 1.02183 1.03132 1.06678 1.07435 1.08087 Alpha virt. eigenvalues -- 1.09157 1.09959 1.10873 1.12033 1.12974 Alpha virt. eigenvalues -- 1.13380 1.15476 1.15805 1.15985 1.17107 Alpha virt. eigenvalues -- 1.17916 1.18327 1.20571 1.21274 1.22135 Alpha virt. eigenvalues -- 1.23366 1.24052 1.25812 1.26262 1.28045 Alpha virt. eigenvalues -- 1.29281 1.30628 1.32971 1.33777 1.37027 Alpha virt. eigenvalues -- 1.38155 1.40025 1.40892 1.42885 1.43657 Alpha virt. eigenvalues -- 1.43834 1.44841 1.45543 1.46756 1.46995 Alpha virt. eigenvalues -- 1.47408 1.49347 1.49468 1.49645 1.49792 Alpha virt. eigenvalues -- 1.50879 1.51624 1.51980 1.52688 1.53877 Alpha virt. eigenvalues -- 1.56433 1.58346 1.59281 1.62674 1.64524 Alpha virt. eigenvalues -- 1.67134 1.68682 1.69316 1.70220 1.72778 Alpha virt. eigenvalues -- 1.74631 1.76408 1.76866 1.77208 1.79552 Alpha virt. eigenvalues -- 1.80631 1.81445 1.82320 1.82495 1.83805 Alpha virt. eigenvalues -- 1.84295 1.85931 1.87807 1.88931 1.89573 Alpha virt. eigenvalues -- 1.90095 1.90619 1.91872 1.92703 1.95863 Alpha virt. eigenvalues -- 1.96404 1.96843 1.98127 1.98229 1.98891 Alpha virt. eigenvalues -- 1.99927 2.00801 2.01950 2.03255 2.04223 Alpha virt. eigenvalues -- 2.05413 2.06014 2.06543 2.08508 2.09402 Alpha virt. eigenvalues -- 2.10222 2.10377 2.11102 2.11948 2.12584 Alpha virt. eigenvalues -- 2.13571 2.14000 2.14662 2.15046 2.15237 Alpha virt. eigenvalues -- 2.15753 2.16967 2.17333 2.21109 2.22689 Alpha virt. eigenvalues -- 2.25028 2.25456 2.27172 2.28067 2.28689 Alpha virt. eigenvalues -- 2.29938 2.30011 2.30792 2.31558 2.31745 Alpha virt. eigenvalues -- 2.31889 2.32003 2.33324 2.36144 2.38534 Alpha virt. eigenvalues -- 2.41553 2.45427 2.46072 2.47131 2.48398 Alpha virt. eigenvalues -- 2.50985 2.51904 2.53524 2.55499 2.58230 Alpha virt. eigenvalues -- 2.59290 2.59540 2.60711 2.62419 2.63035 Alpha virt. eigenvalues -- 2.64389 2.65339 2.66178 2.69021 2.69137 Alpha virt. eigenvalues -- 2.69686 2.72829 2.72973 2.73504 2.75257 Alpha virt. eigenvalues -- 2.76121 2.76354 2.77049 2.78478 2.80601 Alpha virt. eigenvalues -- 2.83649 2.86616 2.89428 2.93949 2.95245 Alpha virt. eigenvalues -- 2.96797 2.97776 2.99717 3.00933 3.04345 Alpha virt. eigenvalues -- 3.13457 3.14697 3.16531 3.20532 3.24264 Alpha virt. eigenvalues -- 3.41655 3.43504 4.00704 4.05880 4.08968 Alpha virt. eigenvalues -- 4.09600 4.11915 4.12135 4.12703 4.13630 Alpha virt. eigenvalues -- 4.14726 4.20277 4.23531 4.25444 4.27287 Alpha virt. eigenvalues -- 4.30700 4.31705 4.33665 4.36514 4.39905 Alpha virt. eigenvalues -- 4.44086 4.52016 4.53418 4.56081 4.64318 Alpha virt. eigenvalues -- 4.72795 4.74335 4.85037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357880 0.335647 -0.016128 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-0.002153 -0.000934 0.014816 -0.000395 15 H 0.000000 0.000000 0.000002 0.000000 -0.000005 0.000000 16 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 18 H -0.000000 0.000006 0.000005 -0.000000 0.000000 -0.000000 19 H 0.000000 -0.000001 0.000069 -0.000004 0.000001 -0.000000 20 C 0.000032 -0.001366 -0.000130 -0.000212 0.000000 -0.000000 21 C 0.000653 0.001240 0.000008 -0.000001 -0.000000 -0.000000 22 C 0.000077 -0.000000 0.000000 0.000000 -0.000000 -0.000000 23 C 0.000002 -0.000000 -0.000000 -0.000000 0.000000 0.000000 24 C -0.000001 0.000007 0.000000 -0.000000 -0.000000 0.000000 25 C -0.000002 -0.000030 0.000002 0.000031 0.000000 -0.000000 26 H -0.000000 0.000006 0.000010 0.000027 0.000000 0.000000 27 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 29 H 0.000006 -0.000001 0.000000 0.000000 -0.000000 0.000000 30 H -0.000157 0.000925 0.000000 -0.000000 -0.000000 0.000000 31 C -0.004069 -0.037228 -0.008093 -0.001083 0.006310 -0.000285 32 O 0.005449 0.003390 0.016122 -0.001514 -0.003452 -0.000259 33 O -0.031316 0.005993 -0.000300 -0.000003 -0.000083 -0.000000 34 C 0.373139 -0.000208 -0.000018 0.000000 -0.000034 0.000001 35 H -0.031124 -0.000083 -0.000001 0.000000 -0.000000 0.000000 36 H -0.036081 0.000006 0.000051 0.000000 0.000074 0.000016 37 H 0.547111 0.000005 -0.000004 0.000000 0.000002 -0.000000 38 H 0.000005 0.584161 0.006009 -0.000084 -0.000157 0.000011 39 C -0.000004 0.006009 4.415042 0.558049 0.209464 -0.020100 40 O 0.000000 -0.000084 0.558049 8.042337 -0.080434 0.003814 41 O 0.000002 -0.000157 0.209464 -0.080434 8.285645 0.206874 42 C -0.000000 0.000011 -0.020100 0.003814 0.206874 4.902808 43 H 0.000000 -0.000000 0.005140 0.000728 -0.032722 0.375785 44 H -0.000000 0.000000 -0.004878 0.007477 -0.031508 0.370939 45 H -0.000002 -0.000000 -0.003941 0.003674 -0.030910 0.375553 46 H 0.000006 -0.007714 -0.040513 0.003136 0.005013 -0.000170 43 44 45 46 1 C -0.000064 0.000032 -0.000038 0.348920 2 C 0.000004 -0.000030 0.000100 -0.033965 3 C -0.000000 0.000000 -0.000001 0.004584 4 C -0.000000 0.000000 -0.000000 0.000364 5 H -0.000000 0.000000 0.000000 0.000010 6 C 0.000000 -0.000002 -0.000001 0.005150 7 C -0.000000 0.000060 -0.000006 -0.034177 8 C 0.000001 -0.000007 0.000002 -0.005001 9 C 0.000000 0.000000 0.000000 -0.000189 10 C -0.000000 0.000000 -0.000000 -0.000017 11 C -0.000000 -0.000000 0.000000 -0.000008 12 C -0.000000 -0.000001 0.000000 -0.000070 13 C 0.000010 0.000084 -0.000012 0.004894 14 H -0.000064 -0.000159 0.000070 0.001082 15 H 0.000000 0.000000 -0.000000 0.000003 16 H -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000007 19 H 0.000000 0.000000 -0.000000 -0.000139 20 C 0.000000 0.000000 -0.000000 -0.000087 21 C 0.000000 0.000000 0.000000 -0.000003 22 C -0.000000 -0.000000 0.000000 -0.000000 23 C -0.000000 0.000000 -0.000000 0.000000 24 C -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000000 0.000000 0.000001 26 H -0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 0.000000 30 H -0.000000 0.000000 0.000000 0.000003 31 C -0.000018 0.000033 -0.000233 -0.001320 32 O -0.000032 0.000019 0.002728 -0.000129 33 O -0.000000 -0.000000 0.000003 0.001521 34 C 0.000000 -0.000000 -0.000001 -0.000097 35 H 0.000000 -0.000000 0.000000 -0.000001 36 H 0.000003 0.000000 0.000009 -0.000002 37 H 0.000000 -0.000000 -0.000002 0.000006 38 H -0.000000 0.000000 -0.000000 -0.007714 39 C 0.005140 -0.004878 -0.003941 -0.040513 40 O 0.000728 0.007477 0.003674 0.003136 41 O -0.032722 -0.031508 -0.030910 0.005013 42 C 0.375785 0.370939 0.375553 -0.000170 43 H 0.555743 -0.032179 -0.030653 -0.000072 44 H -0.032179 0.554912 -0.035407 0.000008 45 H -0.030653 -0.035407 0.533470 -0.000004 46 H -0.000072 0.000008 -0.000004 0.576658 Mulliken charges: 1 1 C -0.295181 2 C -0.255029 3 C 0.105842 4 C -0.164195 5 H 0.135552 6 C -0.172706 7 C 0.089652 8 C 0.130042 9 C -0.175166 10 C -0.134515 11 C -0.125861 12 C -0.134792 13 C -0.195955 14 H 0.142178 15 H 0.130938 16 H 0.129826 17 H 0.130590 18 H 0.130815 19 H 0.135711 20 C 0.109844 21 C -0.190756 22 C -0.133353 23 C -0.126185 24 C -0.133780 25 C -0.169910 26 H 0.142715 27 H 0.131378 28 H 0.128776 29 H 0.128009 30 H 0.138584 31 C 0.644885 32 O -0.480741 33 O -0.463335 34 C -0.223509 35 H 0.165971 36 H 0.173642 37 H 0.176312 38 H 0.178794 39 C 0.657372 40 O -0.467427 41 O -0.460080 42 C -0.221877 43 H 0.158390 44 H 0.170604 45 H 0.185601 46 H 0.172333 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122847 2 C -0.076235 3 C 0.105842 4 C -0.028643 6 C -0.036995 7 C 0.089652 8 C 0.130042 9 C -0.044352 10 C -0.003925 11 C 0.003965 12 C -0.003855 13 C -0.053777 20 C 0.109844 21 C -0.052173 22 C -0.005345 23 C 0.002591 24 C -0.002402 25 C -0.027195 31 C 0.644885 32 O -0.480741 33 O -0.463335 34 C 0.292416 39 C 0.657372 40 O -0.467427 41 O -0.460080 42 C 0.292717 Electronic spatial extent (au): = 9829.2856 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0597 Y= 1.1252 Z= -2.3239 Tot= 2.5827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.6606 YY= -133.0209 ZZ= -149.7045 XY= 0.0684 XZ= -2.7263 YZ= -2.8405 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1348 YY= 5.7745 ZZ= -10.9092 XY= 0.0684 XZ= -2.7263 YZ= -2.8405 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1135 YYY= 72.5057 ZZZ= 1.5329 XYY= -13.4341 XXY= 4.9979 XXZ= -16.0023 XZZ= 30.9277 YZZ= 30.5668 YYZ= 10.8673 XYZ= -37.5483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8383.6446 YYYY= -2536.9804 ZZZZ= -1245.9377 XXXY= -14.3322 XXXZ= 26.5306 YYYX= 124.7435 YYYZ= -7.3465 ZZZX= -54.5892 ZZZY= -7.4147 XXYY= -1919.1755 XXZZ= -1753.5952 YYZZ= -576.4750 XXYZ= -39.1980 YYXZ= -25.1094 ZZXY= -5.5227 N-N= 2.283520323546D+03 E-N=-7.245619809854D+03 KE= 1.140499718961D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\FOpt\RB3LYP\6-31G(d)\C22H20O4\BESSELMAN\22-Apr-2 024\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C22H20O4 cis isom er terphenyl synthesis\\0,1\C,0.0813557875,-0.2643037954,-0.1709985724 \C,0.0151200039,0.0858261328,1.351784234\C,1.3495788031,-0.1450034891, 2.0598919736\C,2.4702800395,0.0597877293,1.3301651668\H,3.4410087431,0 .0092522978,1.8152943048\C,2.4346289779,0.43838588,-0.0688823986\C,1.3 099558588,0.3619828096,-0.8189576196\C,1.2478668766,0.7658873077,-2.23 67200998\C,2.1378090322,1.7273840612,-2.7573718803\C,2.0960812239,2.09 80896396,-4.0976891594\C,1.1566164237,1.5263578684,-4.9598606113\C,0.2 576044485,0.5842824187,-4.4601184475\C,0.2969716676,0.2127886432,-3.11 67269897\H,-0.4097469852,-0.5294804725,-2.7588197086\H,-0.4807269928,0 .1327310065,-5.1176256649\H,1.1210356509,1.8196962436,-6.0054385459\H, 2.7916640316,2.8464305284,-4.4686526312\H,2.8515613633,2.208459319,-2. 0954298338\H,3.3639954987,0.7796412329,-0.5160811221\C,1.40904877,-0.4 300958123,3.508281886\C,0.5145815745,0.1698889006,4.4145630272\C,0.618 4215473,-0.0654207692,5.7845454807\C,1.611423413,-0.9111101261,6.28183 96931\C,2.4993023579,-1.5222850795,5.3939817187\C,2.3982206013,-1.2868 410838,4.0247767685\H,3.0698124273,-1.7923633948,3.3372593701\H,3.2661 821204,-2.1959369906,5.7674340893\H,1.6878468819,-1.0981187018,7.34951 3733\H,-0.0766979951,0.4184688797,6.4659387076\H,-0.2568903184,0.84254 73676,4.0501119145\C,-1.1520304555,-0.6678719577,1.982157625\O,-1.1923 867212,-1.8619224157,2.1776423369\O,-2.1742612884,0.1706623685,2.26768 23098\C,-3.3402173243,-0.4575518215,2.8298840959\H,-4.057218532,0.3480 373636,2.989866576\H,-3.7428832414,-1.2018391782,2.1382155502\H,-3.090 177857,-0.9468281763,3.7747409243\H,-0.2205990326,1.1582241812,1.40407 69257\C,0.0710398662,-1.7859519587,-0.4121845652\O,1.0183943517,-2.527 2249645,-0.3103790059\O,-1.1674815978,-2.1886612954,-0.7855383306\C,-1 .3294398635,-3.612278692,-0.9113279842\H,-2.3558004693,-3.7614062116,- 1.248534057\H,-0.6205130753,-4.0173758278,-1.6376454948\H,-1.168697845 8,-4.0889176802,0.058706785\H,-0.8297528837,0.1372097417,-0.6212952545 \\Version=ES64L-G16RevC.01\State=1-A\HF=-1151.2729479\RMSD=8.897e-09\R MSF=3.028e-06\Dipole=-0.8162549,0.6034413,0.0453937\Quadrupole=3.43000 6,-7.4917842,4.0617782,3.9584789,-0.3094817,-0.0746655\PG=C01 [X(C22H2 0O4)]\\@ The archive entry for this job was punched. LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 4 hours 14 minutes 31.1 seconds. Elapsed time: 0 days 4 hours 23 minutes 49.8 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 14:12:00 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=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-1704971/133849/Gau-95166.chk" --------------------------------------- C22H20O4 cis isomer terphenyl synthesis --------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0813557875,-0.2643037954,-0.1709985724 C,0,0.0151200039,0.0858261328,1.351784234 C,0,1.3495788031,-0.1450034891,2.0598919736 C,0,2.4702800395,0.0597877293,1.3301651668 H,0,3.4410087431,0.0092522978,1.8152943048 C,0,2.4346289779,0.43838588,-0.0688823986 C,0,1.3099558588,0.3619828096,-0.8189576196 C,0,1.2478668766,0.7658873077,-2.2367200998 C,0,2.1378090322,1.7273840612,-2.7573718803 C,0,2.0960812239,2.0980896396,-4.0976891594 C,0,1.1566164237,1.5263578684,-4.9598606113 C,0,0.2576044485,0.5842824187,-4.4601184475 C,0,0.2969716676,0.2127886432,-3.1167269897 H,0,-0.4097469852,-0.5294804725,-2.7588197086 H,0,-0.4807269928,0.1327310065,-5.1176256649 H,0,1.1210356509,1.8196962436,-6.0054385459 H,0,2.7916640316,2.8464305284,-4.4686526312 H,0,2.8515613633,2.208459319,-2.0954298338 H,0,3.3639954987,0.7796412329,-0.5160811221 C,0,1.40904877,-0.4300958123,3.508281886 C,0,0.5145815745,0.1698889006,4.4145630272 C,0,0.6184215473,-0.0654207692,5.7845454807 C,0,1.611423413,-0.9111101261,6.2818396931 C,0,2.4993023579,-1.5222850795,5.3939817187 C,0,2.3982206013,-1.2868410838,4.0247767685 H,0,3.0698124273,-1.7923633948,3.3372593701 H,0,3.2661821204,-2.1959369906,5.7674340893 H,0,1.6878468819,-1.0981187018,7.349513733 H,0,-0.0766979951,0.4184688797,6.4659387076 H,0,-0.2568903184,0.8425473676,4.0501119145 C,0,-1.1520304555,-0.6678719577,1.982157625 O,0,-1.1923867212,-1.8619224157,2.1776423369 O,0,-2.1742612884,0.1706623685,2.2676823098 C,0,-3.3402173243,-0.4575518215,2.8298840959 H,0,-4.057218532,0.3480373636,2.989866576 H,0,-3.7428832414,-1.2018391782,2.1382155502 H,0,-3.090177857,-0.9468281763,3.7747409243 H,0,-0.2205990326,1.1582241812,1.4040769257 C,0,0.0710398662,-1.7859519587,-0.4121845652 O,0,1.0183943517,-2.5272249645,-0.3103790059 O,0,-1.1674815978,-2.1886612954,-0.7855383306 C,0,-1.3294398635,-3.612278692,-0.9113279842 H,0,-2.3558004693,-3.7614062116,-1.248534057 H,0,-0.6205130753,-4.0173758278,-1.6376454948 H,0,-1.1686978458,-4.0889176802,0.058706785 H,0,-0.8297528837,0.1372097417,-0.6212952545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5639 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5237 calculate D2E/DX2 analytically ! ! R3 R(1,39) 1.5407 calculate D2E/DX2 analytically ! ! R4 R(1,46) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5282 calculate D2E/DX2 analytically ! ! R6 R(2,31) 1.5257 calculate D2E/DX2 analytically ! ! R7 R(2,38) 1.0992 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3529 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.4774 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.4498 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.354 calculate D2E/DX2 analytically ! ! R13 R(6,19) 1.0864 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4755 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4098 calculate D2E/DX2 analytically ! ! R16 R(8,13) 1.4087 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.3913 calculate D2E/DX2 analytically ! ! R18 R(9,18) 1.0858 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.3974 calculate D2E/DX2 analytically ! ! R20 R(10,17) 1.087 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.3948 calculate D2E/DX2 analytically ! ! R22 R(11,16) 1.0865 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3944 calculate D2E/DX2 analytically ! ! R24 R(12,15) 1.0869 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.0856 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4076 calculate D2E/DX2 analytically ! ! R27 R(20,25) 1.4069 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.3939 calculate D2E/DX2 analytically ! ! R29 R(21,30) 1.0865 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.3959 calculate D2E/DX2 analytically ! ! R31 R(22,29) 1.087 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.3965 calculate D2E/DX2 analytically ! ! R33 R(23,28) 1.0866 calculate D2E/DX2 analytically ! ! R34 R(24,25) 1.393 calculate D2E/DX2 analytically ! ! R35 R(24,27) 1.0869 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.0859 calculate D2E/DX2 analytically ! ! R37 R(31,32) 1.2106 calculate D2E/DX2 analytically ! ! R38 R(31,33) 1.3526 calculate D2E/DX2 analytically ! ! R39 R(33,34) 1.4388 calculate D2E/DX2 analytically ! ! R40 R(34,35) 1.0903 calculate D2E/DX2 analytically ! ! R41 R(34,36) 1.0929 calculate D2E/DX2 analytically ! ! R42 R(34,37) 1.093 calculate D2E/DX2 analytically ! ! R43 R(39,40) 1.2072 calculate D2E/DX2 analytically ! ! R44 R(39,41) 1.3548 calculate D2E/DX2 analytically ! ! R45 R(41,42) 1.4383 calculate D2E/DX2 analytically ! ! R46 R(42,43) 1.0906 calculate D2E/DX2 analytically ! ! R47 R(42,44) 1.0928 calculate D2E/DX2 analytically ! ! R48 R(42,45) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 110.8673 calculate D2E/DX2 analytically ! ! A2 A(2,1,39) 111.9167 calculate D2E/DX2 analytically ! ! A3 A(2,1,46) 106.479 calculate D2E/DX2 analytically ! ! A4 A(7,1,39) 110.1689 calculate D2E/DX2 analytically ! ! A5 A(7,1,46) 110.2454 calculate D2E/DX2 analytically ! ! A6 A(39,1,46) 107.0259 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3564 calculate D2E/DX2 analytically ! ! A8 A(1,2,31) 108.9117 calculate D2E/DX2 analytically ! ! A9 A(1,2,38) 105.8914 calculate D2E/DX2 analytically ! ! A10 A(3,2,31) 113.6999 calculate D2E/DX2 analytically ! ! A11 A(3,2,38) 108.2137 calculate D2E/DX2 analytically ! ! A12 A(31,2,38) 107.3522 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.7785 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 121.2355 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 121.6448 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 119.49 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 122.6594 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 117.7129 calculate D2E/DX2 analytically ! ! A19 A(4,6,7) 122.7014 calculate D2E/DX2 analytically ! ! A20 A(4,6,19) 117.2731 calculate D2E/DX2 analytically ! ! A21 A(7,6,19) 120.0183 calculate D2E/DX2 analytically ! ! A22 A(1,7,6) 117.2184 calculate D2E/DX2 analytically ! ! A23 A(1,7,8) 119.1578 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 123.4908 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.997 calculate D2E/DX2 analytically ! ! A26 A(7,8,13) 121.4107 calculate D2E/DX2 analytically ! ! A27 A(9,8,13) 117.5916 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 121.2366 calculate D2E/DX2 analytically ! ! A29 A(8,9,18) 119.4698 calculate D2E/DX2 analytically ! ! A30 A(10,9,18) 119.272 calculate D2E/DX2 analytically ! ! A31 A(9,10,11) 120.3663 calculate D2E/DX2 analytically ! ! A32 A(9,10,17) 119.5408 calculate D2E/DX2 analytically ! ! A33 A(11,10,17) 120.0881 calculate D2E/DX2 analytically ! ! A34 A(10,11,12) 119.2484 calculate D2E/DX2 analytically ! ! A35 A(10,11,16) 120.3496 calculate D2E/DX2 analytically ! ! A36 A(12,11,16) 120.3995 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 120.4603 calculate D2E/DX2 analytically ! ! A38 A(11,12,15) 120.1125 calculate D2E/DX2 analytically ! ! A39 A(13,12,15) 119.4271 calculate D2E/DX2 analytically ! ! A40 A(8,13,12) 121.0841 calculate D2E/DX2 analytically ! ! A41 A(8,13,14) 120.1276 calculate D2E/DX2 analytically ! ! A42 A(12,13,14) 118.7784 calculate D2E/DX2 analytically ! ! A43 A(3,20,21) 121.5588 calculate D2E/DX2 analytically ! ! A44 A(3,20,25) 120.3806 calculate D2E/DX2 analytically ! ! A45 A(21,20,25) 118.0335 calculate D2E/DX2 analytically ! ! A46 A(20,21,22) 120.8967 calculate D2E/DX2 analytically ! ! A47 A(20,21,30) 119.9421 calculate D2E/DX2 analytically ! ! A48 A(22,21,30) 119.1494 calculate D2E/DX2 analytically ! ! A49 A(21,22,23) 120.358 calculate D2E/DX2 analytically ! ! A50 A(21,22,29) 119.5572 calculate D2E/DX2 analytically ! ! A51 A(23,22,29) 120.0841 calculate D2E/DX2 analytically ! ! A52 A(22,23,24) 119.402 calculate D2E/DX2 analytically ! ! A53 A(22,23,28) 120.2875 calculate D2E/DX2 analytically ! ! A54 A(24,23,28) 120.3088 calculate D2E/DX2 analytically ! ! A55 A(23,24,25) 120.3197 calculate D2E/DX2 analytically ! ! A56 A(23,24,27) 120.0923 calculate D2E/DX2 analytically ! ! A57 A(25,24,27) 119.583 calculate D2E/DX2 analytically ! ! A58 A(20,25,24) 120.9851 calculate D2E/DX2 analytically ! ! A59 A(20,25,26) 119.0708 calculate D2E/DX2 analytically ! ! A60 A(24,25,26) 119.917 calculate D2E/DX2 analytically ! ! A61 A(2,31,32) 125.4132 calculate D2E/DX2 analytically ! ! A62 A(2,31,33) 111.0454 calculate D2E/DX2 analytically ! ! A63 A(32,31,33) 123.5156 calculate D2E/DX2 analytically ! ! A64 A(31,33,34) 115.1016 calculate D2E/DX2 analytically ! ! A65 A(33,34,35) 105.5243 calculate D2E/DX2 analytically ! ! A66 A(33,34,36) 110.4026 calculate D2E/DX2 analytically ! ! A67 A(33,34,37) 110.3557 calculate D2E/DX2 analytically ! ! A68 A(35,34,36) 110.7174 calculate D2E/DX2 analytically ! ! A69 A(35,34,37) 110.7541 calculate D2E/DX2 analytically ! ! A70 A(36,34,37) 109.0572 calculate D2E/DX2 analytically ! ! A71 A(1,39,40) 126.0154 calculate D2E/DX2 analytically ! ! A72 A(1,39,41) 110.0497 calculate D2E/DX2 analytically ! ! A73 A(40,39,41) 123.9256 calculate D2E/DX2 analytically ! ! A74 A(39,41,42) 114.9133 calculate D2E/DX2 analytically ! ! A75 A(41,42,43) 105.5666 calculate D2E/DX2 analytically ! ! A76 A(41,42,44) 110.6089 calculate D2E/DX2 analytically ! ! A77 A(41,42,45) 109.7273 calculate D2E/DX2 analytically ! ! A78 A(43,42,44) 110.7523 calculate D2E/DX2 analytically ! ! A79 A(43,42,45) 110.6884 calculate D2E/DX2 analytically ! ! A80 A(44,42,45) 109.4447 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -47.8017 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,31) -174.6945 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,38) 70.1341 calculate D2E/DX2 analytically ! ! D4 D(39,1,2,3) 75.6416 calculate D2E/DX2 analytically ! ! D5 D(39,1,2,31) -51.2511 calculate D2E/DX2 analytically ! ! D6 D(39,1,2,38) -166.4225 calculate D2E/DX2 analytically ! ! D7 D(46,1,2,3) -167.7332 calculate D2E/DX2 analytically ! ! D8 D(46,1,2,31) 65.374 calculate D2E/DX2 analytically ! ! D9 D(46,1,2,38) -49.7974 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,6) 35.1075 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -148.9374 calculate D2E/DX2 analytically ! ! D12 D(39,1,7,6) -89.335 calculate D2E/DX2 analytically ! ! D13 D(39,1,7,8) 86.6201 calculate D2E/DX2 analytically ! ! D14 D(46,1,7,6) 152.7638 calculate D2E/DX2 analytically ! ! D15 D(46,1,7,8) -31.281 calculate D2E/DX2 analytically ! ! D16 D(2,1,39,40) -79.9553 calculate D2E/DX2 analytically ! ! D17 D(2,1,39,41) 101.1274 calculate D2E/DX2 analytically ! ! D18 D(7,1,39,40) 43.8809 calculate D2E/DX2 analytically ! ! D19 D(7,1,39,41) -135.0364 calculate D2E/DX2 analytically ! ! D20 D(46,1,39,40) 163.7503 calculate D2E/DX2 analytically ! ! D21 D(46,1,39,41) -15.167 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 32.3189 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,20) -154.2821 calculate D2E/DX2 analytically ! ! D24 D(31,2,3,4) 156.601 calculate D2E/DX2 analytically ! ! D25 D(31,2,3,20) -30.0 calculate D2E/DX2 analytically ! ! D26 D(38,2,3,4) -84.2334 calculate D2E/DX2 analytically ! ! D27 D(38,2,3,20) 89.1656 calculate D2E/DX2 analytically ! ! D28 D(1,2,31,32) 71.0805 calculate D2E/DX2 analytically ! ! D29 D(1,2,31,33) -107.1223 calculate D2E/DX2 analytically ! ! D30 D(3,2,31,32) -55.0407 calculate D2E/DX2 analytically ! ! D31 D(3,2,31,33) 126.7566 calculate D2E/DX2 analytically ! ! D32 D(38,2,31,32) -174.6964 calculate D2E/DX2 analytically ! ! D33 D(38,2,31,33) 7.1009 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 173.7011 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,6) -1.9324 calculate D2E/DX2 analytically ! ! D36 D(20,3,4,5) 0.3311 calculate D2E/DX2 analytically ! ! D37 D(20,3,4,6) -175.3024 calculate D2E/DX2 analytically ! ! D38 D(2,3,20,21) -35.6109 calculate D2E/DX2 analytically ! ! D39 D(2,3,20,25) 146.3166 calculate D2E/DX2 analytically ! ! D40 D(4,3,20,21) 137.4653 calculate D2E/DX2 analytically ! ! D41 D(4,3,20,25) -40.6072 calculate D2E/DX2 analytically ! ! D42 D(3,4,6,7) -13.3358 calculate D2E/DX2 analytically ! ! D43 D(3,4,6,19) 167.6364 calculate D2E/DX2 analytically ! ! D44 D(5,4,6,7) 170.9573 calculate D2E/DX2 analytically ! ! D45 D(5,4,6,19) -8.0705 calculate D2E/DX2 analytically ! ! D46 D(4,6,7,1) -5.4044 calculate D2E/DX2 analytically ! ! D47 D(4,6,7,8) 178.8314 calculate D2E/DX2 analytically ! ! D48 D(19,6,7,1) 173.5975 calculate D2E/DX2 analytically ! ! D49 D(19,6,7,8) -2.1667 calculate D2E/DX2 analytically ! ! D50 D(1,7,8,9) 158.2914 calculate D2E/DX2 analytically ! ! D51 D(1,7,8,13) -21.3966 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,9) -26.0222 calculate D2E/DX2 analytically ! ! D53 D(6,7,8,13) 154.2899 calculate D2E/DX2 analytically ! ! D54 D(7,8,9,10) 179.0823 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,18) -2.6222 calculate D2E/DX2 analytically ! ! D56 D(13,8,9,10) -1.2182 calculate D2E/DX2 analytically ! ! D57 D(13,8,9,18) 177.0773 calculate D2E/DX2 analytically ! ! D58 D(7,8,13,12) -179.0073 calculate D2E/DX2 analytically ! ! D59 D(7,8,13,14) -0.1719 calculate D2E/DX2 analytically ! ! D60 D(9,8,13,12) 1.2944 calculate D2E/DX2 analytically ! ! D61 D(9,8,13,14) -179.8702 calculate D2E/DX2 analytically ! ! D62 D(8,9,10,11) 0.4523 calculate D2E/DX2 analytically ! ! D63 D(8,9,10,17) 179.6581 calculate D2E/DX2 analytically ! ! D64 D(18,9,10,11) -177.8466 calculate D2E/DX2 analytically ! ! D65 D(18,9,10,17) 1.3592 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,12) 0.2768 calculate D2E/DX2 analytically ! ! D67 D(9,10,11,16) 179.6952 calculate D2E/DX2 analytically ! ! D68 D(17,10,11,12) -178.9246 calculate D2E/DX2 analytically ! ! D69 D(17,10,11,16) 0.4937 calculate D2E/DX2 analytically ! ! D70 D(10,11,12,13) -0.1994 calculate D2E/DX2 analytically ! ! D71 D(10,11,12,15) 179.8322 calculate D2E/DX2 analytically ! ! D72 D(16,11,12,13) -179.6174 calculate D2E/DX2 analytically ! ! D73 D(16,11,12,15) 0.4142 calculate D2E/DX2 analytically ! ! D74 D(11,12,13,8) -0.6086 calculate D2E/DX2 analytically ! ! D75 D(11,12,13,14) -179.4594 calculate D2E/DX2 analytically ! ! D76 D(15,12,13,8) 179.36 calculate D2E/DX2 analytically ! ! D77 D(15,12,13,14) 0.5092 calculate D2E/DX2 analytically ! ! D78 D(3,20,21,22) -177.2957 calculate D2E/DX2 analytically ! ! D79 D(3,20,21,30) 1.4416 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,22) 0.8205 calculate D2E/DX2 analytically ! ! D81 D(25,20,21,30) 179.5578 calculate D2E/DX2 analytically ! ! D82 D(3,20,25,24) 177.4084 calculate D2E/DX2 analytically ! ! D83 D(3,20,25,26) -4.4858 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,24) -0.7309 calculate D2E/DX2 analytically ! ! D85 D(21,20,25,26) 177.375 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,23) -0.4021 calculate D2E/DX2 analytically ! ! D87 D(20,21,22,29) 179.2853 calculate D2E/DX2 analytically ! ! D88 D(30,21,22,23) -179.1492 calculate D2E/DX2 analytically ! ! D89 D(30,21,22,29) 0.5382 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) -0.1287 calculate D2E/DX2 analytically ! ! D91 D(21,22,23,28) -179.657 calculate D2E/DX2 analytically ! ! D92 D(29,22,23,24) -179.8144 calculate D2E/DX2 analytically ! ! D93 D(29,22,23,28) 0.6573 calculate D2E/DX2 analytically ! ! D94 D(22,23,24,25) 0.2185 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,27) -178.9702 calculate D2E/DX2 analytically ! ! D96 D(28,23,24,25) 179.7466 calculate D2E/DX2 analytically ! ! D97 D(28,23,24,27) 0.5579 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,20) 0.2213 calculate D2E/DX2 analytically ! ! D99 D(23,24,25,26) -177.8686 calculate D2E/DX2 analytically ! ! D100 D(27,24,25,20) 179.4142 calculate D2E/DX2 analytically ! ! D101 D(27,24,25,26) 1.3242 calculate D2E/DX2 analytically ! ! D102 D(2,31,33,34) 178.1889 calculate D2E/DX2 analytically ! ! D103 D(32,31,33,34) -0.0543 calculate D2E/DX2 analytically ! ! D104 D(31,33,34,35) -179.6074 calculate D2E/DX2 analytically ! ! D105 D(31,33,34,36) -59.9344 calculate D2E/DX2 analytically ! ! D106 D(31,33,34,37) 60.7008 calculate D2E/DX2 analytically ! ! D107 D(1,39,41,42) -174.1769 calculate D2E/DX2 analytically ! ! D108 D(40,39,41,42) 6.8785 calculate D2E/DX2 analytically ! ! D109 D(39,41,42,43) -177.9995 calculate D2E/DX2 analytically ! ! D110 D(39,41,42,44) -58.1497 calculate D2E/DX2 analytically ! ! D111 D(39,41,42,45) 62.6929 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 0.081356 -0.264304 -0.170999 2 6 0 0.015120 0.085826 1.351784 3 6 0 1.349579 -0.145003 2.059892 4 6 0 2.470280 0.059788 1.330165 5 1 0 3.441009 0.009252 1.815294 6 6 0 2.434629 0.438386 -0.068882 7 6 0 1.309956 0.361983 -0.818958 8 6 0 1.247867 0.765887 -2.236720 9 6 0 2.137809 1.727384 -2.757372 10 6 0 2.096081 2.098090 -4.097689 11 6 0 1.156616 1.526358 -4.959861 12 6 0 0.257604 0.584282 -4.460118 13 6 0 0.296972 0.212789 -3.116727 14 1 0 -0.409747 -0.529480 -2.758820 15 1 0 -0.480727 0.132731 -5.117626 16 1 0 1.121036 1.819696 -6.005439 17 1 0 2.791664 2.846431 -4.468653 18 1 0 2.851561 2.208459 -2.095430 19 1 0 3.363995 0.779641 -0.516081 20 6 0 1.409049 -0.430096 3.508282 21 6 0 0.514582 0.169889 4.414563 22 6 0 0.618422 -0.065421 5.784545 23 6 0 1.611423 -0.911110 6.281840 24 6 0 2.499302 -1.522285 5.393982 25 6 0 2.398221 -1.286841 4.024777 26 1 0 3.069812 -1.792363 3.337259 27 1 0 3.266182 -2.195937 5.767434 28 1 0 1.687847 -1.098119 7.349514 29 1 0 -0.076698 0.418469 6.465939 30 1 0 -0.256890 0.842547 4.050112 31 6 0 -1.152030 -0.667872 1.982158 32 8 0 -1.192387 -1.861922 2.177642 33 8 0 -2.174261 0.170662 2.267682 34 6 0 -3.340217 -0.457552 2.829884 35 1 0 -4.057219 0.348037 2.989867 36 1 0 -3.742883 -1.201839 2.138216 37 1 0 -3.090178 -0.946828 3.774741 38 1 0 -0.220599 1.158224 1.404077 39 6 0 0.071040 -1.785952 -0.412185 40 8 0 1.018394 -2.527225 -0.310379 41 8 0 -1.167482 -2.188661 -0.785538 42 6 0 -1.329440 -3.612279 -0.911328 43 1 0 -2.355800 -3.761406 -1.248534 44 1 0 -0.620513 -4.017376 -1.637645 45 1 0 -1.168698 -4.088918 0.058707 46 1 0 -0.829753 0.137210 -0.621295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563920 0.000000 3 C 2.568948 1.528227 0.000000 4 C 2.839980 2.455393 1.352927 0.000000 5 H 3.912475 3.457950 2.111327 1.086379 0.000000 6 C 2.458067 2.827829 2.459544 1.449807 2.178779 7 C 1.523661 2.542633 2.923419 2.460976 3.406624 8 C 2.586358 3.854804 4.393284 3.836084 4.669174 9 C 3.858127 4.907717 5.228114 4.427118 5.055649 10 C 5.005889 6.170605 6.595797 5.810017 6.413692 11 C 5.224543 6.573812 7.218560 6.590976 7.309089 12 C 4.375810 5.838276 6.650925 6.220805 7.060137 13 C 2.991893 4.479191 5.294656 4.951922 5.852455 14 H 2.647323 4.178059 5.144223 5.036029 6.003422 15 H 4.994266 6.488554 7.412416 7.091387 7.966219 16 H 6.282092 7.639246 8.304326 7.663473 8.356066 17 H 5.957539 7.014814 7.324628 6.441658 6.925259 18 H 4.182348 4.943102 5.006140 4.061633 4.525232 19 H 3.461882 3.896828 3.398305 2.173831 2.456571 20 C 3.915017 2.619102 1.477379 2.471920 2.681062 21 C 4.626401 3.104375 2.518105 3.653818 3.917394 22 C 5.983018 4.476184 3.796573 4.825615 4.871091 23 C 6.663226 5.277074 4.298875 5.118531 4.913703 24 C 6.196611 5.009645 3.786149 4.361009 4.004925 25 C 4.900814 3.835137 2.502841 3.013226 2.765697 26 H 4.855277 4.098884 2.702715 2.796128 2.387464 27 H 7.009944 5.939176 4.650330 5.040943 4.529110 28 H 7.735255 6.338178 5.385439 6.179442 5.909943 29 H 6.673837 5.125784 4.665299 5.743859 5.845529 30 H 4.376906 2.815597 2.741710 3.930430 4.400369 31 C 2.513999 1.525671 2.556850 3.751762 4.645681 32 O 3.113024 2.435947 3.069734 4.222122 5.010084 33 O 3.350249 2.374754 3.544047 4.739514 5.635776 34 C 4.555195 3.706525 4.762852 6.023178 6.872578 35 H 5.243456 4.397273 5.508303 6.741360 7.597224 36 H 4.564674 4.049586 5.201558 6.391248 7.292416 37 H 5.108163 4.071851 4.826497 6.156941 6.885486 38 H 2.143741 1.099243 2.143351 2.907380 3.859612 39 C 1.540678 2.572599 3.230872 3.492691 4.420533 40 O 2.453218 3.255362 3.376810 3.389984 4.101373 41 O 2.374954 3.337662 4.313769 4.771272 5.730038 42 C 3.707744 4.539328 5.294080 5.739881 6.580816 43 H 4.396651 5.213839 6.144419 6.673999 7.563591 44 H 4.090137 5.116345 5.705113 5.914741 6.680755 45 H 4.030269 4.527909 5.089295 5.663084 6.413267 46 H 1.092748 2.146973 3.466684 3.834633 4.918612 6 7 8 9 10 6 C 0.000000 7 C 1.354009 0.000000 8 C 2.493027 1.475481 0.000000 9 C 2.996263 2.511396 1.409805 0.000000 10 C 4.370414 3.792379 2.440786 1.391264 0.000000 11 C 5.170944 4.304226 2.828805 2.419526 1.397430 12 C 4.903435 3.796698 2.440717 2.782301 2.408934 13 C 3.729588 2.515579 1.408734 2.410771 2.784500 14 H 4.032741 2.741377 2.167545 3.403451 3.869867 15 H 5.838025 4.662365 3.418851 3.869166 3.397476 16 H 6.235082 5.390752 3.915334 3.404745 2.160492 17 H 5.028333 4.657061 3.419575 2.146689 1.086951 18 H 2.722845 2.723124 2.161669 1.085837 2.142889 19 H 1.086354 2.117841 2.727414 2.724910 4.021670 20 C 3.821280 4.400251 5.870384 6.666650 8.044534 21 C 4.884665 5.297099 6.718072 7.516469 8.870036 22 C 6.149394 6.653356 8.088756 8.859291 10.223640 23 C 6.544500 7.220317 8.689669 9.431123 10.817800 24 C 5.804421 6.600426 8.064083 8.782687 10.166687 25 C 4.442497 5.231128 6.689047 7.426366 8.804743 26 H 4.120862 5.001244 6.397920 7.099421 8.447617 27 H 6.457068 7.331462 8.769976 9.451878 10.822590 28 H 7.612564 8.306541 9.775683 10.504050 11.892050 29 H 7.000789 7.415910 8.809736 9.575320 10.914776 30 H 4.936976 5.137488 6.464861 7.270444 8.573186 31 C 4.277230 3.868879 5.061038 6.246874 7.427335 32 O 4.847013 4.493004 5.687426 6.951812 8.116372 33 O 5.174271 4.658725 5.688136 6.802095 7.903718 34 C 6.523373 5.967394 6.943904 8.124047 9.169292 35 H 7.176921 6.581329 7.458937 8.562226 9.547734 36 H 6.761899 6.059835 6.922398 8.193270 9.158032 37 H 6.871372 6.494323 7.608527 8.783607 9.906764 38 H 3.120579 2.813980 3.945342 4.817021 6.043160 39 C 3.263754 2.512768 3.350483 4.702655 5.724466 40 O 3.295283 2.948081 3.822046 5.034140 6.074427 41 O 4.515548 3.555924 4.082792 5.490764 6.324351 42 C 5.593372 4.771760 5.250477 6.628853 7.382100 43 H 6.479047 5.533954 5.870206 7.252306 7.891174 44 H 5.625720 4.855486 5.170043 6.470270 7.129559 45 H 5.787635 5.169578 5.888795 7.258971 8.137166 46 H 3.324463 2.160543 2.705797 3.987217 4.948825 11 12 13 14 15 11 C 0.000000 12 C 1.394801 0.000000 13 C 2.421073 1.394367 0.000000 14 H 3.394782 2.140150 1.085593 0.000000 15 H 2.155917 1.086898 2.148213 2.451026 0.000000 16 H 1.086530 2.158651 3.406742 4.289809 2.489921 17 H 2.158068 3.396888 3.871339 4.956747 4.300450 18 H 3.397509 3.867598 3.398776 4.309586 4.954439 19 H 5.017697 5.024267 4.060950 4.580918 6.031136 20 C 8.694876 8.114813 6.748389 6.526443 8.848407 21 C 9.493789 8.888067 7.534555 7.266424 9.584083 22 C 10.875002 10.271584 8.911419 8.617515 10.959230 23 C 11.511904 10.929716 9.556358 9.271693 11.636774 24 C 10.876538 10.323087 8.960631 8.713002 11.050500 25 C 9.496282 8.948563 7.593761 7.380749 9.689533 26 H 9.138732 8.622996 7.305013 7.131927 9.370027 27 H 11.549052 11.017440 9.671943 9.433268 11.745065 28 H 12.597253 12.014303 10.639324 10.339326 12.714058 29 H 11.545448 10.932428 9.592154 9.279316 11.594130 30 H 9.145775 8.529679 7.215742 6.947473 9.197899 31 C 7.637808 6.712517 5.373434 4.800729 7.176248 32 O 8.242706 7.221237 5.878177 5.172677 7.596449 33 O 8.072796 7.165777 5.924579 5.373028 7.577089 34 C 9.210729 8.195967 7.002905 6.310819 8.466878 35 H 9.579701 8.612537 7.501183 6.864509 8.863920 36 H 9.046040 7.920363 6.777612 5.961780 8.066596 37 H 10.022234 9.020247 7.765940 7.074341 9.329998 38 H 6.521652 5.911588 4.647515 4.495980 6.606959 39 C 5.729854 4.694527 3.370543 2.704916 5.111454 40 O 6.169953 5.242196 3.987946 3.467771 5.694941 41 O 6.052088 4.818986 3.653221 2.687170 4.962608 42 C 6.998334 5.720468 4.705331 3.709812 5.695468 43 H 7.353330 6.002430 5.130455 4.063672 5.800868 44 H 6.702857 5.469251 4.574249 3.669723 5.417858 45 H 7.881905 6.655293 5.544028 4.602614 6.714912 46 H 4.969763 4.014820 2.739051 2.278133 4.509859 16 17 18 19 20 16 H 0.000000 17 H 2.491364 0.000000 18 H 4.293486 2.458207 0.000000 19 H 6.020434 4.496888 2.190537 0.000000 20 C 9.780357 8.733770 6.359591 4.634736 0.000000 21 C 10.567217 9.553036 7.210912 5.727321 1.407622 22 C 11.950314 10.877956 8.500086 6.924608 2.437100 23 C 12.596626 11.449243 9.024871 7.220933 2.822225 24 C 11.958898 10.790862 8.374594 6.401203 2.436677 25 C 10.577665 9.453945 7.062547 5.081581 1.406855 26 H 10.204446 9.084494 6.750432 4.642196 2.154799 27 H 12.622500 11.420513 9.021931 6.953143 3.416271 28 H 13.681728 12.507875 10.074455 8.258513 3.908842 29 H 12.606873 11.562343 9.223654 7.792138 3.416905 30 H 10.196450 9.267070 7.021102 5.827940 2.165307 31 C 8.669286 8.337626 6.397558 5.360129 2.990772 32 O 9.266556 9.067220 7.154067 5.915625 3.253951 33 O 9.056645 8.786260 6.960478 6.228361 3.839285 34 C 10.156356 10.088851 8.348919 7.594248 4.797552 35 H 10.483111 10.429701 8.777964 8.219025 5.545658 36 H 9.955224 10.136050 8.546379 7.840872 5.386564 37 H 11.001813 10.813807 8.928550 7.940290 4.536635 38 H 7.558998 6.812688 4.773648 4.084073 3.099386 39 C 6.737038 6.731693 5.149751 4.175718 4.358746 40 O 7.165191 7.022243 5.382714 4.059498 4.374098 41 O 6.967898 7.388661 6.099442 5.423810 5.307349 42 C 7.839716 8.447069 7.263874 6.439993 6.095782 43 H 8.115740 8.973799 7.967003 7.339868 6.920912 44 H 7.495467 8.171254 7.143241 6.336055 6.593047 45 H 8.770887 9.180441 7.775587 6.676717 5.650781 46 H 5.968696 5.937735 4.473838 4.243974 4.731541 21 22 23 24 25 21 C 0.000000 22 C 1.393917 0.000000 23 C 2.420401 1.395903 0.000000 24 C 2.786006 2.410955 1.396480 0.000000 25 C 2.412901 2.785020 2.419619 1.392973 0.000000 26 H 3.397090 3.870511 3.402067 2.151402 1.085941 27 H 3.872815 3.398533 2.157225 1.086912 2.148643 28 H 3.405632 2.158532 1.086619 2.159278 3.405014 29 H 2.149313 1.087031 2.156717 3.398734 3.872025 30 H 1.086491 2.144490 3.398017 3.872340 3.403609 31 C 3.065295 4.237405 5.116943 5.069793 4.142427 32 O 3.470708 4.417714 5.060616 4.908030 4.078613 33 O 3.440781 4.497014 5.622731 5.872139 5.110703 34 C 4.214779 4.955261 6.053136 6.465929 5.919895 35 H 4.791957 5.462855 6.675031 7.229512 6.739181 36 H 5.018905 5.797254 6.776632 7.047523 6.424912 37 H 3.827626 4.309281 5.328403 5.847682 5.504602 38 H 3.252741 4.624907 5.606338 5.522892 4.438990 39 C 5.226809 6.454403 6.924456 6.299011 5.035028 40 O 5.463820 6.585481 6.813285 5.978522 4.715511 41 O 5.952575 7.131872 7.700798 7.216358 6.055299 42 C 6.787512 7.823624 8.227190 7.667090 6.608195 43 H 7.467586 8.483544 8.976056 8.526940 7.518776 44 H 7.446533 8.499519 8.794809 8.087182 6.973636 45 H 6.320154 7.222711 7.520300 6.964696 6.025301 46 H 5.212310 6.570621 7.396728 7.072488 5.833843 26 27 28 29 30 26 H 0.000000 27 H 2.471271 0.000000 28 H 4.299999 2.489844 0.000000 29 H 4.957514 4.300916 2.488847 0.000000 30 H 4.303239 4.959196 4.293511 2.459376 0.000000 31 C 4.574357 6.015306 6.087572 4.737169 2.712762 32 O 4.417679 5.733847 5.968869 4.983416 3.419861 33 O 5.700682 6.888213 6.507741 4.699632 2.702739 34 C 6.567163 7.436108 6.791083 4.963755 3.561758 35 H 7.449602 8.235222 7.355520 5.285128 3.976324 36 H 6.942568 7.955278 7.527365 5.898771 4.470683 37 H 6.233121 6.777493 5.969205 4.264697 3.362322 38 H 4.823896 6.515131 6.639388 5.117655 2.665046 39 C 4.801147 6.968838 7.958086 7.224256 5.189281 40 O 4.248953 6.488614 7.820772 7.469593 5.656465 41 O 5.925299 7.911945 8.690297 7.782728 5.779353 42 C 6.380910 8.229923 9.146941 8.499432 6.753645 43 H 7.371832 9.125853 9.867655 9.065250 7.326490 44 H 6.581707 8.559161 9.727262 9.254217 7.490104 45 H 5.829926 7.472691 8.382159 7.909590 6.409528 46 H 5.882178 7.939529 8.449742 7.132677 4.758962 31 32 33 34 35 31 C 0.000000 32 O 1.210619 0.000000 33 O 1.352634 2.259112 0.000000 34 C 2.356064 2.647801 1.438811 0.000000 35 H 3.238467 3.708219 2.024485 1.090256 0.000000 36 H 2.649904 2.634824 2.088324 1.092936 1.796172 37 H 2.654729 2.643810 2.087801 1.093008 1.796628 38 H 2.129875 3.265587 2.353272 3.791527 4.229749 39 C 2.911851 2.882572 4.006420 4.890024 5.759373 40 O 3.663832 3.394176 4.911013 5.756935 6.702283 41 O 3.158034 2.981244 3.987752 4.559474 5.388794 42 C 4.131981 3.553065 5.013030 5.290765 6.192269 43 H 4.632104 4.086595 5.278058 5.340227 6.143809 44 H 4.960309 4.419213 5.933412 6.326765 7.230605 45 H 3.924729 3.074078 4.902525 5.057839 6.051596 46 H 2.744082 3.458625 3.186693 4.308922 4.847832 36 37 38 39 40 36 H 0.000000 37 H 1.780244 0.000000 38 H 4.302946 4.276187 0.000000 39 C 4.625120 5.312981 3.471604 0.000000 40 O 5.515617 6.005516 4.249353 1.207199 0.000000 41 O 4.019309 5.102456 4.110066 1.354807 2.262400 42 C 4.575439 5.671337 5.417409 2.354986 2.655336 43 H 4.466033 5.804692 5.983159 3.239051 3.713291 44 H 5.650979 6.694881 6.016547 2.638040 2.582286 45 H 4.391584 5.231990 5.499219 2.657506 2.712652 46 H 4.230163 5.060612 2.348547 2.133941 3.257534 41 42 43 44 45 41 O 0.000000 42 C 1.438312 0.000000 43 H 2.024844 1.090579 0.000000 44 H 2.090325 1.092803 1.796705 0.000000 45 H 2.079357 1.092699 1.795927 1.784163 0.000000 46 H 2.355995 3.793741 4.233374 4.282211 4.293884 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879715 0.372863 -0.201734 2 6 0 0.557822 0.082670 -0.744984 3 6 0 1.230597 -1.080372 -0.016845 4 6 0 0.422950 -2.071524 0.425579 5 1 0 0.861998 -2.966839 0.856701 6 6 0 -1.017778 -2.036046 0.267511 7 6 0 -1.687218 -0.914253 -0.088538 8 6 0 -3.149572 -0.864515 -0.278521 9 6 0 -3.875305 -2.019864 -0.633527 10 6 0 -5.256612 -1.982801 -0.795485 11 6 0 -5.956981 -0.786795 -0.616975 12 6 0 -5.254818 0.370408 -0.280343 13 6 0 -3.870235 0.335401 -0.119214 14 1 0 -3.352303 1.250224 0.151632 15 1 0 -5.785112 1.308849 -0.140827 16 1 0 -7.035128 -0.757082 -0.748359 17 1 0 -5.787921 -2.888897 -1.075063 18 1 0 -3.344724 -2.950488 -0.810916 19 1 0 -1.562815 -2.955190 0.463145 20 6 0 2.702030 -1.185308 0.063904 21 6 0 3.529058 -0.779670 -1.000466 22 6 0 4.912430 -0.936480 -0.931924 23 6 0 5.503897 -1.493748 0.203049 24 6 0 4.697285 -1.890815 1.271633 25 6 0 3.314521 -1.736600 1.204155 26 1 0 2.696426 -2.015417 2.052382 27 1 0 5.147304 -2.310579 2.167546 28 1 0 6.582867 -1.610341 0.257534 29 1 0 5.529488 -0.626341 -1.771382 30 1 0 3.088284 -0.356528 -1.898871 31 6 0 1.367760 1.375271 -0.715762 32 8 0 1.774374 1.925922 0.282761 33 8 0 1.548369 1.863652 -1.964155 34 6 0 2.268911 3.107034 -2.034837 35 1 0 2.317293 3.356394 -3.095091 36 1 0 1.740980 3.885509 -1.478262 37 1 0 3.272611 2.989012 -1.618517 38 1 0 0.429687 -0.200160 -1.799462 39 6 0 -0.845419 1.099617 1.156332 40 8 0 -0.659045 0.584975 2.232314 41 8 0 -1.081033 2.422263 0.981413 42 6 0 -0.943464 3.224237 2.167437 43 1 0 -1.198906 4.240391 1.864878 44 1 0 -1.619366 2.871924 2.950540 45 1 0 0.087035 3.176232 2.527659 46 1 0 -1.349873 1.052589 -0.916594 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3529935 0.1305567 0.1138567 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2283.5203235457 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.43D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/133849/Gau-95166.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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) = -1151.27294787 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 430 NBasis= 430 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 430 NOA= 92 NOB= 92 NVA= 338 NVB= 338 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 47 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=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 6.31D+02 2.02D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 5.79D+01 1.37D+00. 138 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 6.44D-01 1.15D-01. 138 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.99D-03 3.93D-03. 138 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 2.39D-06 1.94D-04. 108 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 3.01D-09 5.07D-06. 14 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 3.07D-12 1.32D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 3.16D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 6.44D-15 Solved reduced A of dimension 815 with 141 vectors. Isotropic polarizability for W= 0.000000 261.78 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19936 -19.18849 -19.13943 -19.12911 -10.31788 Alpha occ. eigenvalues -- -10.30861 -10.24374 -10.23277 -10.22017 -10.21670 Alpha occ. eigenvalues -- -10.20295 -10.20266 -10.20096 -10.19813 -10.19039 Alpha occ. eigenvalues -- -10.19022 -10.18996 -10.18927 -10.18910 -10.18885 Alpha occ. eigenvalues -- -10.18864 -10.18809 -10.18783 -10.18740 -10.18687 Alpha occ. eigenvalues -- -10.18534 -1.10673 -1.09506 -1.01802 -1.00826 Alpha occ. eigenvalues -- -0.87194 -0.85586 -0.84153 -0.79121 -0.78060 Alpha occ. eigenvalues -- -0.74675 -0.74586 -0.74086 -0.73966 -0.71488 Alpha occ. eigenvalues -- -0.70761 -0.65372 -0.63228 -0.60325 -0.60209 Alpha occ. eigenvalues -- -0.59243 -0.58383 -0.56152 -0.55679 -0.53022 Alpha occ. eigenvalues -- -0.52500 -0.51193 -0.49918 -0.49342 -0.48065 Alpha occ. eigenvalues -- -0.47707 -0.47298 -0.46593 -0.46293 -0.45865 Alpha occ. eigenvalues -- -0.44303 -0.44261 -0.43791 -0.43007 -0.42413 Alpha occ. eigenvalues -- -0.41930 -0.41779 -0.41635 -0.40903 -0.39722 Alpha occ. eigenvalues -- -0.38796 -0.37928 -0.37166 -0.36642 -0.36349 Alpha occ. eigenvalues -- -0.36047 -0.35418 -0.35066 -0.34604 -0.33989 Alpha occ. eigenvalues -- -0.33070 -0.32592 -0.31610 -0.30755 -0.29461 Alpha occ. eigenvalues -- -0.27869 -0.27484 -0.25900 -0.24974 -0.24732 Alpha occ. eigenvalues -- -0.24459 -0.19446 Alpha virt. eigenvalues -- -0.05864 -0.00630 -0.00233 0.00167 0.00919 Alpha virt. eigenvalues -- 0.02163 0.03176 0.08542 0.09282 0.09464 Alpha virt. eigenvalues -- 0.10687 0.11405 0.12029 0.12265 0.13072 Alpha virt. eigenvalues -- 0.13498 0.14264 0.14888 0.15437 0.15569 Alpha virt. eigenvalues -- 0.16080 0.16155 0.16450 0.16882 0.17172 Alpha virt. eigenvalues -- 0.17491 0.17854 0.18190 0.19280 0.19392 Alpha virt. eigenvalues -- 0.20371 0.22052 0.22327 0.22859 0.23760 Alpha virt. eigenvalues -- 0.24774 0.25935 0.27795 0.28706 0.29500 Alpha virt. eigenvalues -- 0.30547 0.30817 0.31251 0.33094 0.33516 Alpha virt. eigenvalues -- 0.33960 0.35041 0.35463 0.35938 0.37231 Alpha virt. eigenvalues -- 0.38549 0.40731 0.44822 0.45336 0.47895 Alpha virt. eigenvalues -- 0.49184 0.50029 0.50919 0.51148 0.51831 Alpha virt. eigenvalues -- 0.53231 0.53755 0.53845 0.53974 0.54445 Alpha virt. eigenvalues -- 0.55031 0.55345 0.55900 0.56134 0.56640 Alpha virt. eigenvalues -- 0.57136 0.58028 0.58372 0.59082 0.59439 Alpha virt. eigenvalues -- 0.59884 0.59940 0.60123 0.60480 0.61088 Alpha virt. eigenvalues -- 0.61239 0.61590 0.61728 0.62026 0.62233 Alpha virt. eigenvalues -- 0.62514 0.62890 0.64137 0.64316 0.65512 Alpha virt. eigenvalues -- 0.66223 0.66995 0.67364 0.67860 0.69510 Alpha virt. eigenvalues -- 0.71271 0.71993 0.72456 0.74016 0.75131 Alpha virt. eigenvalues -- 0.76171 0.77429 0.77699 0.79127 0.81071 Alpha virt. eigenvalues -- 0.81223 0.81687 0.82242 0.82915 0.83735 Alpha virt. eigenvalues -- 0.83994 0.84169 0.84549 0.84756 0.85015 Alpha virt. eigenvalues -- 0.85643 0.86451 0.86822 0.87575 0.88109 Alpha virt. eigenvalues -- 0.88734 0.89206 0.89336 0.90616 0.91064 Alpha virt. eigenvalues -- 0.91978 0.92658 0.93005 0.93554 0.94645 Alpha virt. eigenvalues -- 0.95052 0.96216 0.96560 0.97144 0.97985 Alpha virt. eigenvalues -- 0.98233 0.99708 1.00580 1.01328 1.01902 Alpha virt. eigenvalues -- 1.02183 1.03132 1.06678 1.07435 1.08087 Alpha virt. eigenvalues -- 1.09157 1.09959 1.10873 1.12033 1.12974 Alpha virt. eigenvalues -- 1.13380 1.15476 1.15805 1.15985 1.17107 Alpha virt. eigenvalues -- 1.17916 1.18327 1.20571 1.21274 1.22135 Alpha virt. eigenvalues -- 1.23366 1.24052 1.25812 1.26262 1.28045 Alpha virt. eigenvalues -- 1.29281 1.30628 1.32971 1.33777 1.37027 Alpha virt. eigenvalues -- 1.38155 1.40025 1.40892 1.42885 1.43657 Alpha virt. eigenvalues -- 1.43834 1.44841 1.45543 1.46756 1.46995 Alpha virt. eigenvalues -- 1.47408 1.49347 1.49468 1.49646 1.49792 Alpha virt. eigenvalues -- 1.50879 1.51624 1.51980 1.52688 1.53877 Alpha virt. eigenvalues -- 1.56433 1.58346 1.59281 1.62674 1.64524 Alpha virt. eigenvalues -- 1.67134 1.68682 1.69316 1.70220 1.72778 Alpha virt. eigenvalues -- 1.74631 1.76408 1.76866 1.77208 1.79552 Alpha virt. eigenvalues -- 1.80631 1.81445 1.82320 1.82495 1.83805 Alpha virt. eigenvalues -- 1.84295 1.85931 1.87807 1.88931 1.89573 Alpha virt. eigenvalues -- 1.90095 1.90619 1.91872 1.92703 1.95863 Alpha virt. eigenvalues -- 1.96404 1.96843 1.98127 1.98229 1.98891 Alpha virt. eigenvalues -- 1.99927 2.00801 2.01950 2.03255 2.04223 Alpha virt. eigenvalues -- 2.05413 2.06014 2.06543 2.08508 2.09402 Alpha virt. eigenvalues -- 2.10223 2.10377 2.11102 2.11948 2.12584 Alpha virt. eigenvalues -- 2.13571 2.14000 2.14662 2.15046 2.15237 Alpha virt. eigenvalues -- 2.15753 2.16967 2.17333 2.21109 2.22689 Alpha virt. eigenvalues -- 2.25028 2.25456 2.27172 2.28067 2.28689 Alpha virt. eigenvalues -- 2.29938 2.30011 2.30792 2.31558 2.31745 Alpha virt. eigenvalues -- 2.31889 2.32003 2.33324 2.36144 2.38534 Alpha virt. eigenvalues -- 2.41553 2.45427 2.46072 2.47131 2.48398 Alpha virt. eigenvalues -- 2.50985 2.51904 2.53524 2.55499 2.58230 Alpha virt. eigenvalues -- 2.59290 2.59540 2.60711 2.62419 2.63035 Alpha virt. eigenvalues -- 2.64389 2.65339 2.66178 2.69021 2.69137 Alpha virt. eigenvalues -- 2.69686 2.72829 2.72973 2.73504 2.75257 Alpha virt. eigenvalues -- 2.76121 2.76354 2.77049 2.78478 2.80601 Alpha virt. eigenvalues -- 2.83649 2.86616 2.89428 2.93949 2.95245 Alpha virt. eigenvalues -- 2.96797 2.97776 2.99717 3.00933 3.04345 Alpha virt. eigenvalues -- 3.13457 3.14697 3.16531 3.20532 3.24264 Alpha virt. eigenvalues -- 3.41655 3.43504 4.00704 4.05880 4.08968 Alpha virt. eigenvalues -- 4.09600 4.11915 4.12135 4.12703 4.13630 Alpha virt. eigenvalues -- 4.14726 4.20277 4.23531 4.25444 4.27287 Alpha virt. eigenvalues -- 4.30700 4.31705 4.33665 4.36514 4.39905 Alpha virt. eigenvalues -- 4.44086 4.52016 4.53418 4.56081 4.64318 Alpha virt. eigenvalues -- 4.72795 4.74335 4.85037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.357880 0.335647 -0.016128 -0.021761 0.000123 -0.069768 2 C 0.335647 5.306683 0.316081 -0.056755 0.006913 -0.022844 3 C -0.016128 0.316081 4.879277 0.602878 -0.044579 -0.020684 4 C -0.021761 -0.056755 0.602878 4.996085 0.352658 0.392675 5 H 0.000123 0.006913 -0.044579 0.352658 0.593587 -0.040804 6 C -0.069768 -0.022844 -0.020684 0.392675 -0.040804 5.031507 7 C 0.327644 -0.016910 -0.036320 -0.018164 0.004392 0.587969 8 C -0.040397 0.002742 0.000641 0.004736 -0.000141 -0.036650 9 C 0.006928 -0.000107 -0.000035 0.000416 0.000004 -0.020737 10 C -0.000168 0.000001 -0.000000 -0.000005 -0.000000 0.000471 11 C -0.000002 0.000000 -0.000000 0.000000 -0.000000 0.000006 12 C 0.000140 -0.000005 0.000000 0.000001 -0.000000 -0.000183 13 C -0.015513 0.000335 -0.000010 -0.000154 0.000002 0.007715 14 H 0.004668 0.000315 -0.000015 0.000010 0.000000 -0.000192 15 H 0.000007 -0.000000 -0.000000 -0.000000 0.000000 0.000001 16 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 17 H 0.000002 -0.000000 -0.000000 -0.000000 0.000000 0.000000 18 H 0.000028 0.000001 -0.000016 -0.000046 0.000009 0.006108 19 H 0.006572 0.000226 0.004222 -0.041525 -0.004809 0.349304 20 C 0.003295 -0.053676 0.372429 -0.038480 -0.011054 0.005043 21 C 0.000206 -0.011095 -0.050686 0.003909 0.000033 -0.000146 22 C -0.000001 0.000101 0.006034 -0.000173 -0.000005 0.000001 23 C 0.000000 0.000011 0.000600 0.000018 -0.000009 -0.000000 24 C 0.000001 -0.000187 0.006265 0.000535 -0.000091 0.000000 25 C -0.000123 0.005995 -0.047262 -0.015070 0.005983 0.000412 26 H -0.000007 0.000103 -0.008514 0.005051 0.002452 -0.000064 27 H -0.000000 0.000002 -0.000185 -0.000005 0.000007 -0.000000 28 H -0.000000 -0.000000 0.000005 0.000000 -0.000000 0.000000 29 H -0.000000 0.000003 -0.000186 0.000001 0.000000 -0.000000 30 H 0.000128 0.003473 -0.011753 -0.000220 0.000002 0.000003 31 C -0.028880 0.304341 -0.030693 0.003750 -0.000057 0.000534 32 O -0.007120 -0.073112 0.003380 0.000223 -0.000001 0.000004 33 O 0.000026 -0.078066 0.000902 -0.000117 0.000000 -0.000002 34 C -0.000175 0.007524 -0.000152 0.000004 -0.000000 0.000000 35 H 0.000005 -0.000028 -0.000001 -0.000000 0.000000 0.000000 36 H 0.000053 0.000050 -0.000020 -0.000000 -0.000000 0.000000 37 H -0.000014 -0.000091 0.000067 0.000000 0.000000 0.000000 38 H -0.038226 0.342617 -0.036980 -0.006364 -0.000180 0.002969 39 C 0.291491 -0.028823 -0.000985 0.000442 0.000007 -0.008812 40 O -0.074815 -0.000382 0.002033 -0.000724 -0.000002 0.003698 41 O -0.082942 -0.002020 -0.000037 -0.000005 0.000000 0.000027 42 C 0.007530 -0.000140 0.000004 0.000004 0.000000 -0.000004 43 H -0.000064 0.000004 -0.000000 -0.000000 -0.000000 0.000000 44 H 0.000032 -0.000030 0.000000 0.000000 0.000000 -0.000002 45 H -0.000038 0.000100 -0.000001 -0.000000 0.000000 -0.000001 46 H 0.348920 -0.033965 0.004584 0.000364 0.000010 0.005150 7 8 9 10 11 12 1 C 0.327644 -0.040397 0.006928 -0.000168 -0.000002 0.000140 2 C -0.016910 0.002742 -0.000107 0.000001 0.000000 -0.000005 3 C -0.036320 0.000641 -0.000035 -0.000000 -0.000000 0.000000 4 C -0.018164 0.004736 0.000416 -0.000005 0.000000 0.000001 5 H 0.004392 -0.000141 0.000004 -0.000000 -0.000000 -0.000000 6 C 0.587969 -0.036650 -0.020737 0.000471 0.000006 -0.000183 7 C 4.916676 0.361158 -0.053778 0.007385 0.000534 0.006428 8 C 0.361158 4.705303 0.522583 -0.010097 -0.034189 -0.008429 9 C -0.053778 0.522583 5.030625 0.510248 -0.036436 -0.045740 10 C 0.007385 -0.010097 0.510248 4.880153 0.542859 -0.023646 11 C 0.000534 -0.034189 -0.036436 0.542859 4.858268 0.549107 12 C 0.006428 -0.008429 -0.045740 -0.023646 0.549107 4.866513 13 C -0.043997 0.498085 -0.067206 -0.045378 -0.036731 0.514398 14 H -0.016393 -0.039328 0.006337 0.000174 0.004931 -0.042574 15 H -0.000180 0.003370 0.000874 0.004580 -0.043154 0.356915 16 H 0.000006 0.000614 0.004769 -0.043392 0.359096 -0.043094 17 H -0.000196 0.003376 -0.038457 0.356781 -0.043270 0.004679 18 H -0.012259 -0.040478 0.349714 -0.045536 0.004860 0.000240 19 H -0.041064 -0.012815 0.005353 0.000095 -0.000005 -0.000001 20 C 0.000403 0.000006 -0.000000 0.000000 0.000000 0.000000 21 C 0.000001 0.000000 0.000000 0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 23 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 25 C -0.000019 -0.000000 0.000000 0.000000 -0.000000 -0.000000 26 H -0.000011 -0.000000 0.000000 0.000000 -0.000000 -0.000000 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 28 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H -0.000012 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 C 0.003879 -0.000141 0.000001 -0.000000 0.000000 0.000000 32 O 0.000021 -0.000001 -0.000000 -0.000000 0.000000 0.000000 33 O -0.000057 0.000001 0.000000 0.000000 -0.000000 -0.000000 34 C 0.000003 -0.000000 0.000000 -0.000000 -0.000000 -0.000000 35 H -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.002531 -0.000005 -0.000014 0.000001 0.000000 0.000000 39 C -0.039516 -0.004145 0.000022 0.000006 -0.000005 0.000083 40 O 0.003517 -0.001294 -0.000010 0.000000 -0.000000 0.000002 41 O 0.000996 0.000477 0.000002 -0.000000 0.000000 0.000030 42 C -0.000198 -0.000020 -0.000000 0.000000 -0.000000 -0.000001 43 H -0.000000 0.000001 0.000000 -0.000000 -0.000000 -0.000000 44 H 0.000060 -0.000007 0.000000 0.000000 -0.000000 -0.000001 45 H -0.000006 0.000002 0.000000 -0.000000 0.000000 0.000000 46 H -0.034177 -0.005001 -0.000189 -0.000017 -0.000008 -0.000070 13 14 15 16 17 18 1 C -0.015513 0.004668 0.000007 -0.000000 0.000002 0.000028 2 C 0.000335 0.000315 -0.000000 -0.000000 -0.000000 0.000001 3 C -0.000010 -0.000015 -0.000000 0.000000 -0.000000 -0.000016 4 C -0.000154 0.000010 -0.000000 0.000000 -0.000000 -0.000046 5 H 0.000002 0.000000 0.000000 -0.000000 0.000000 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-0.000000 -0.000000 0.000000 31 C -0.004069 -0.037228 -0.008093 -0.001083 0.006310 -0.000285 32 O 0.005449 0.003390 0.016123 -0.001514 -0.003452 -0.000259 33 O -0.031316 0.005993 -0.000300 -0.000003 -0.000083 -0.000000 34 C 0.373139 -0.000208 -0.000018 0.000000 -0.000034 0.000001 35 H -0.031124 -0.000083 -0.000001 0.000000 -0.000000 0.000000 36 H -0.036081 0.000006 0.000051 0.000000 0.000074 0.000016 37 H 0.547112 0.000005 -0.000004 0.000000 0.000002 -0.000000 38 H 0.000005 0.584161 0.006009 -0.000084 -0.000157 0.000011 39 C -0.000004 0.006009 4.415042 0.558048 0.209465 -0.020100 40 O 0.000000 -0.000084 0.558048 8.042339 -0.080434 0.003814 41 O 0.000002 -0.000157 0.209465 -0.080434 8.285644 0.206874 42 C -0.000000 0.000011 -0.020100 0.003814 0.206874 4.902808 43 H 0.000000 -0.000000 0.005140 0.000728 -0.032722 0.375786 44 H -0.000000 0.000000 -0.004878 0.007477 -0.031508 0.370939 45 H -0.000002 -0.000000 -0.003941 0.003674 -0.030910 0.375553 46 H 0.000006 -0.007714 -0.040513 0.003136 0.005013 -0.000170 43 44 45 46 1 C -0.000064 0.000032 -0.000038 0.348920 2 C 0.000004 -0.000030 0.000100 -0.033965 3 C -0.000000 0.000000 -0.000001 0.004584 4 C -0.000000 0.000000 -0.000000 0.000364 5 H -0.000000 0.000000 0.000000 0.000010 6 C 0.000000 -0.000002 -0.000001 0.005150 7 C -0.000000 0.000060 -0.000006 -0.034177 8 C 0.000001 -0.000007 0.000002 -0.005001 9 C 0.000000 0.000000 0.000000 -0.000189 10 C -0.000000 0.000000 -0.000000 -0.000017 11 C -0.000000 -0.000000 0.000000 -0.000008 12 C -0.000000 -0.000001 0.000000 -0.000070 13 C 0.000010 0.000084 -0.000012 0.004894 14 H -0.000064 -0.000159 0.000070 0.001082 15 H 0.000000 0.000000 -0.000000 0.000003 16 H -0.000000 -0.000000 0.000000 -0.000000 17 H 0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 -0.000000 0.000000 -0.000007 19 H 0.000000 0.000000 -0.000000 -0.000139 20 C 0.000000 0.000000 -0.000000 -0.000087 21 C 0.000000 0.000000 0.000000 -0.000003 22 C -0.000000 -0.000000 0.000000 -0.000000 23 C -0.000000 0.000000 -0.000000 0.000000 24 C -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000000 0.000000 0.000001 26 H -0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000000 0.000000 28 H 0.000000 0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 0.000000 30 H -0.000000 0.000000 0.000000 0.000003 31 C -0.000018 0.000033 -0.000233 -0.001320 32 O -0.000032 0.000019 0.002728 -0.000129 33 O -0.000000 -0.000000 0.000003 0.001521 34 C 0.000000 -0.000000 -0.000001 -0.000097 35 H 0.000000 -0.000000 0.000000 -0.000001 36 H 0.000003 0.000000 0.000009 -0.000002 37 H 0.000000 -0.000000 -0.000002 0.000006 38 H -0.000000 0.000000 -0.000000 -0.007714 39 C 0.005140 -0.004878 -0.003941 -0.040513 40 O 0.000728 0.007477 0.003674 0.003136 41 O -0.032722 -0.031508 -0.030910 0.005013 42 C 0.375786 0.370939 0.375553 -0.000170 43 H 0.555744 -0.032179 -0.030653 -0.000072 44 H -0.032179 0.554912 -0.035407 0.000008 45 H -0.030653 -0.035407 0.533470 -0.000004 46 H -0.000072 0.000008 -0.000004 0.576658 Mulliken charges: 1 1 C -0.295181 2 C -0.255028 3 C 0.105839 4 C -0.164192 5 H 0.135552 6 C -0.172706 7 C 0.089652 8 C 0.130044 9 C -0.175167 10 C -0.134515 11 C -0.125862 12 C -0.134792 13 C -0.195955 14 H 0.142178 15 H 0.130938 16 H 0.129826 17 H 0.130590 18 H 0.130815 19 H 0.135711 20 C 0.109844 21 C -0.190757 22 C -0.133355 23 C -0.126185 24 C -0.133778 25 C -0.169909 26 H 0.142714 27 H 0.131377 28 H 0.128776 29 H 0.128009 30 H 0.138584 31 C 0.644885 32 O -0.480741 33 O -0.463334 34 C -0.223510 35 H 0.165971 36 H 0.173642 37 H 0.176312 38 H 0.178794 39 C 0.657372 40 O -0.467428 41 O -0.460080 42 C -0.221877 43 H 0.158390 44 H 0.170604 45 H 0.185601 46 H 0.172333 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122848 2 C -0.076234 3 C 0.105839 4 C -0.028641 6 C -0.036995 7 C 0.089652 8 C 0.130044 9 C -0.044352 10 C -0.003925 11 C 0.003964 12 C -0.003854 13 C -0.053777 20 C 0.109844 21 C -0.052173 22 C -0.005346 23 C 0.002591 24 C -0.002401 25 C -0.027194 31 C 0.644885 32 O -0.480741 33 O -0.463334 34 C 0.292415 39 C 0.657372 40 O -0.467428 41 O -0.460080 42 C 0.292717 APT charges: 1 1 C -0.038372 2 C -0.031540 3 C 0.049656 4 C -0.036753 5 H 0.009258 6 C 0.014427 7 C 0.035856 8 C 0.134551 9 C -0.099975 10 C 0.016599 11 C -0.082641 12 C 0.015155 13 C -0.096023 14 H 0.043772 15 H 0.005083 16 H 0.007882 17 H 0.002874 18 H 0.034712 19 H 0.015167 20 C 0.132368 21 C -0.110290 22 C 0.008870 23 C -0.069129 24 C 0.021291 25 C -0.098552 26 H 0.040051 27 H 0.003090 28 H 0.006578 29 H 0.001169 30 H 0.041851 31 C 1.054499 32 O -0.653222 33 O -0.821030 34 C 0.476995 35 H -0.010322 36 H -0.017893 37 H -0.013316 38 H -0.007359 39 C 0.993927 40 O -0.602581 41 O -0.815498 42 C 0.468513 43 H -0.014722 44 H -0.017764 45 H -0.003500 46 H 0.006286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.032086 2 C -0.038899 3 C 0.049656 4 C -0.027495 6 C 0.029594 7 C 0.035856 8 C 0.134551 9 C -0.065263 10 C 0.019473 11 C -0.074759 12 C 0.020239 13 C -0.052251 20 C 0.132368 21 C -0.068439 22 C 0.010038 23 C -0.062551 24 C 0.024381 25 C -0.058501 31 C 1.054499 32 O -0.653222 33 O -0.821030 34 C 0.435464 39 C 0.993927 40 O -0.602581 41 O -0.815498 42 C 0.432527 Electronic spatial extent (au): = 9829.2857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0597 Y= 1.1252 Z= -2.3239 Tot= 2.5827 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.6607 YY= -133.0208 ZZ= -149.7046 XY= 0.0683 XZ= -2.7263 YZ= -2.8406 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1347 YY= 5.7745 ZZ= -10.9092 XY= 0.0683 XZ= -2.7263 YZ= -2.8406 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.1139 YYY= 72.5056 ZZZ= 1.5329 XYY= -13.4340 XXY= 4.9979 XXZ= -16.0018 XZZ= 30.9277 YZZ= 30.5668 YYZ= 10.8674 XYZ= -37.5484 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8383.6489 YYYY= -2536.9805 ZZZZ= -1245.9379 XXXY= -14.3337 XXXZ= 26.5320 YYYX= 124.7430 YYYZ= -7.3465 ZZZX= -54.5891 ZZZY= -7.4148 XXYY= -1919.1755 XXZZ= -1753.5953 YYZZ= -576.4751 XXYZ= -39.1985 YYXZ= -25.1091 ZZXY= -5.5228 N-N= 2.283520323546D+03 E-N=-7.245619793531D+03 KE= 1.140499713446D+03 Exact polarizability: 411.329 -9.229 209.636 11.524 -13.970 164.385 Approx polarizability: 567.990 -18.825 335.835 22.209 -34.972 286.193 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.4889 -1.1056 0.0007 0.0011 0.0012 1.6033 Low frequencies --- 22.6480 30.6607 36.9020 Diagonal vibrational polarizability: 53.2886509 32.3564835 25.7643271 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 -- 22.6476 30.6606 36.9018 Red. masses -- 5.0084 4.8797 5.2502 Frc consts -- 0.0015 0.0027 0.0042 IR Inten -- 0.2199 0.5748 0.2478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.02 0.01 0.01 -0.02 -0.10 2 6 -0.03 0.01 -0.04 -0.00 0.03 0.03 0.03 0.00 -0.06 3 6 -0.02 0.00 -0.06 -0.00 0.02 0.02 0.01 -0.02 -0.09 4 6 -0.01 -0.01 -0.08 0.01 0.03 0.06 0.01 -0.04 -0.14 5 1 -0.01 -0.01 -0.08 0.01 0.04 0.06 0.00 -0.05 -0.17 6 6 -0.01 -0.01 -0.07 0.00 0.03 0.07 0.01 -0.03 -0.14 7 6 -0.01 0.01 -0.03 -0.00 0.01 0.04 0.01 -0.02 -0.11 8 6 -0.01 0.02 -0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.02 9 6 -0.02 0.04 -0.05 0.02 -0.03 0.04 -0.05 -0.01 0.09 10 6 -0.02 0.04 -0.03 0.02 -0.05 0.02 -0.07 -0.00 0.22 11 6 -0.02 0.03 0.05 0.00 -0.05 -0.02 -0.04 0.02 0.23 12 6 -0.02 0.02 0.10 -0.02 -0.03 -0.05 0.01 0.02 0.12 13 6 -0.01 0.01 0.07 -0.02 -0.01 -0.03 0.02 0.01 -0.01 14 1 -0.01 -0.01 0.11 -0.03 0.00 -0.05 0.06 0.02 -0.09 15 1 -0.01 0.01 0.16 -0.03 -0.04 -0.09 0.04 0.03 0.12 16 1 -0.02 0.04 0.07 0.01 -0.07 -0.04 -0.05 0.02 0.33 17 1 -0.03 0.06 -0.06 0.04 -0.07 0.05 -0.10 -0.01 0.31 18 1 -0.02 0.05 -0.11 0.03 -0.03 0.08 -0.09 -0.03 0.09 19 1 -0.01 -0.01 -0.10 0.01 0.03 0.09 0.01 -0.03 -0.15 20 6 -0.02 0.03 -0.02 0.00 0.00 -0.03 0.01 -0.01 -0.03 21 6 0.01 0.00 -0.01 -0.04 -0.05 -0.08 0.06 0.05 0.03 22 6 0.01 0.03 0.04 -0.04 -0.08 -0.15 0.06 0.07 0.09 23 6 -0.01 0.10 0.09 0.00 -0.05 -0.16 0.01 0.03 0.10 24 6 -0.04 0.13 0.08 0.04 -0.00 -0.11 -0.04 -0.03 0.04 25 6 -0.04 0.09 0.03 0.04 0.03 -0.04 -0.04 -0.05 -0.02 26 1 -0.06 0.12 0.02 0.08 0.06 -0.01 -0.07 -0.09 -0.06 27 1 -0.06 0.17 0.11 0.08 0.02 -0.11 -0.08 -0.06 0.05 28 1 -0.01 0.12 0.13 0.00 -0.08 -0.20 0.01 0.05 0.15 29 1 0.03 0.01 0.05 -0.07 -0.12 -0.19 0.10 0.12 0.14 30 1 0.03 -0.05 -0.04 -0.07 -0.07 -0.08 0.10 0.08 0.02 31 6 -0.01 0.00 -0.07 0.01 0.02 0.07 0.03 0.00 0.02 32 8 -0.11 0.08 -0.07 -0.08 0.04 0.10 -0.01 -0.04 0.05 33 8 0.13 -0.11 -0.09 0.17 -0.03 0.08 0.08 0.05 0.04 34 6 0.20 -0.15 -0.13 0.25 -0.07 0.12 0.09 0.05 0.13 35 1 0.32 -0.24 -0.14 0.38 -0.11 0.12 0.14 0.09 0.14 36 1 0.19 -0.08 -0.24 0.24 -0.02 0.04 0.08 0.03 0.14 37 1 0.16 -0.17 -0.02 0.20 -0.12 0.23 0.08 0.02 0.17 38 1 -0.06 0.01 -0.04 0.02 0.04 0.03 0.07 0.04 -0.08 39 6 0.03 -0.04 0.03 -0.05 0.05 0.00 -0.04 -0.01 -0.11 40 8 0.12 -0.08 0.00 -0.04 0.08 0.01 -0.09 -0.01 -0.10 41 8 -0.07 -0.05 0.11 -0.11 0.03 -0.03 -0.02 -0.01 -0.12 42 6 -0.06 -0.10 0.14 -0.18 0.06 -0.04 -0.05 -0.00 -0.13 43 1 -0.14 -0.10 0.20 -0.22 0.04 -0.06 -0.03 -0.00 -0.14 44 1 -0.01 -0.18 0.16 -0.18 0.04 -0.05 -0.09 0.01 -0.15 45 1 -0.05 -0.05 0.09 -0.19 0.11 -0.01 -0.07 -0.01 -0.09 46 1 -0.02 0.04 0.04 -0.01 -0.00 -0.01 0.02 -0.03 -0.12 4 5 6 A A A Frequencies -- 48.8711 52.5884 64.8544 Red. masses -- 4.1233 4.1191 3.8043 Frc consts -- 0.0058 0.0067 0.0094 IR Inten -- 0.9300 0.0927 1.1390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 0.03 -0.00 -0.03 0.01 0.03 2 6 -0.03 -0.00 -0.01 0.01 0.03 0.00 -0.04 0.02 0.02 3 6 -0.03 -0.01 -0.02 0.01 0.03 0.01 -0.02 0.02 0.01 4 6 -0.03 -0.01 -0.01 0.00 0.02 -0.00 -0.02 0.01 0.01 5 1 -0.02 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.01 -0.01 6 6 -0.03 -0.01 -0.01 0.01 0.02 -0.01 -0.02 0.01 0.02 7 6 -0.03 -0.01 -0.00 0.01 0.03 0.00 -0.03 0.00 0.02 8 6 -0.03 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.02 0.01 9 6 -0.00 -0.01 -0.10 0.06 0.02 -0.17 -0.01 -0.04 0.06 10 6 -0.00 -0.02 -0.10 0.06 -0.02 -0.15 -0.01 -0.06 0.03 11 6 -0.03 -0.05 0.01 0.00 -0.08 0.06 -0.02 -0.05 -0.05 12 6 -0.05 -0.06 0.10 -0.05 -0.10 0.22 -0.03 -0.03 -0.09 13 6 -0.05 -0.05 0.09 -0.04 -0.05 0.19 -0.04 -0.01 -0.06 14 1 -0.06 -0.06 0.16 -0.07 -0.07 0.31 -0.05 0.00 -0.09 15 1 -0.07 -0.09 0.18 -0.09 -0.14 0.38 -0.04 -0.03 -0.15 16 1 -0.03 -0.06 0.01 0.00 -0.11 0.08 -0.02 -0.07 -0.07 17 1 0.02 -0.01 -0.17 0.10 0.00 -0.29 0.00 -0.08 0.07 18 1 0.02 0.02 -0.18 0.11 0.08 -0.32 -0.00 -0.04 0.11 19 1 -0.03 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.00 0.02 20 6 -0.03 0.01 -0.02 0.01 0.00 0.02 -0.02 0.02 0.00 21 6 -0.05 -0.07 -0.06 0.03 0.05 0.06 -0.01 0.17 0.06 22 6 -0.04 -0.03 -0.05 0.02 -0.01 0.05 -0.01 0.19 0.06 23 6 -0.03 0.10 -0.00 -0.01 -0.12 0.01 -0.01 0.04 -0.01 24 6 -0.01 0.18 0.04 -0.03 -0.17 -0.02 -0.02 -0.12 -0.08 25 6 -0.02 0.13 0.03 -0.02 -0.10 -0.01 -0.02 -0.13 -0.07 26 1 -0.01 0.19 0.06 -0.03 -0.13 -0.04 -0.02 -0.25 -0.11 27 1 0.00 0.28 0.08 -0.05 -0.25 -0.05 -0.02 -0.24 -0.13 28 1 -0.02 0.13 0.01 -0.01 -0.18 0.01 -0.01 0.05 -0.01 29 1 -0.06 -0.10 -0.09 0.04 0.03 0.08 -0.00 0.32 0.11 30 1 -0.07 -0.17 -0.10 0.05 0.13 0.08 -0.00 0.27 0.11 31 6 0.01 -0.02 0.03 0.00 0.03 -0.01 -0.03 0.02 -0.00 32 8 0.04 -0.08 0.05 -0.02 0.06 -0.02 -0.06 0.05 -0.01 33 8 0.02 0.01 0.05 0.01 0.00 -0.02 0.04 -0.04 -0.01 34 6 0.09 -0.02 0.10 0.01 0.01 -0.04 0.12 -0.09 -0.04 35 1 0.10 0.02 0.11 0.02 -0.02 -0.05 0.19 -0.15 -0.05 36 1 0.13 -0.01 0.13 -0.01 0.02 -0.07 0.15 -0.03 -0.11 37 1 0.08 -0.09 0.09 -0.00 0.03 -0.02 0.09 -0.14 0.02 38 1 -0.02 0.02 -0.01 0.01 0.02 0.01 -0.04 0.01 0.02 39 6 -0.02 0.00 -0.01 -0.00 0.06 -0.02 -0.02 0.01 0.03 40 8 -0.09 -0.00 -0.00 0.01 0.08 -0.01 -0.05 -0.00 0.03 41 8 0.12 0.02 -0.04 -0.04 0.05 -0.05 0.07 0.02 0.02 42 6 0.25 0.04 -0.07 -0.05 0.08 -0.07 0.21 0.03 0.00 43 1 0.36 0.06 -0.09 -0.08 0.06 -0.09 0.28 0.05 0.00 44 1 0.24 0.14 -0.04 -0.03 0.08 -0.05 0.23 0.10 0.05 45 1 0.26 -0.07 -0.10 -0.04 0.12 -0.08 0.23 -0.05 -0.06 46 1 -0.04 -0.01 -0.01 -0.00 0.02 -0.01 -0.04 0.01 0.03 7 8 9 A A A Frequencies -- 72.6577 89.1857 103.2520 Red. masses -- 4.7887 4.7611 3.6411 Frc consts -- 0.0149 0.0223 0.0229 IR Inten -- 0.1163 0.0683 2.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 -0.01 -0.01 -0.00 0.01 0.05 -0.00 2 6 0.00 -0.09 0.03 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 3 6 -0.00 -0.10 0.02 -0.02 -0.02 -0.05 -0.03 -0.01 -0.03 4 6 -0.01 -0.09 0.04 -0.02 -0.02 -0.03 -0.04 0.02 0.00 5 1 -0.02 -0.09 0.03 -0.01 -0.01 -0.03 -0.06 0.02 0.01 6 6 -0.01 -0.07 0.06 -0.02 -0.00 0.02 -0.04 0.05 0.02 7 6 -0.00 -0.06 0.06 -0.02 0.00 0.03 -0.02 0.06 0.01 8 6 0.00 -0.01 0.05 -0.02 -0.01 0.03 -0.02 0.03 -0.01 9 6 -0.03 0.05 -0.04 -0.01 -0.02 0.04 0.02 0.00 0.00 10 6 -0.02 0.12 -0.11 -0.01 -0.04 0.00 0.02 -0.06 0.02 11 6 0.02 0.14 -0.07 -0.02 -0.04 -0.05 -0.03 -0.09 0.01 12 6 0.06 0.09 0.05 -0.03 -0.02 -0.06 -0.07 -0.06 -0.02 13 6 0.05 0.01 0.11 -0.04 -0.01 -0.01 -0.07 0.01 -0.03 14 1 0.07 -0.02 0.18 -0.05 -0.00 -0.01 -0.10 0.03 -0.04 15 1 0.09 0.10 0.09 -0.04 -0.02 -0.09 -0.11 -0.08 -0.03 16 1 0.03 0.20 -0.12 -0.01 -0.04 -0.08 -0.03 -0.14 0.02 17 1 -0.05 0.17 -0.20 0.01 -0.05 0.01 0.06 -0.09 0.04 18 1 -0.06 0.04 -0.08 -0.00 -0.02 0.07 0.06 0.02 0.01 19 1 -0.03 -0.06 0.06 -0.02 -0.00 0.03 -0.06 0.07 0.04 20 6 0.00 -0.06 -0.01 -0.03 -0.02 -0.04 -0.03 -0.02 -0.03 21 6 -0.03 0.06 0.01 -0.00 -0.02 -0.01 -0.02 0.01 -0.01 22 6 -0.02 0.21 -0.00 -0.00 -0.01 0.03 -0.02 0.06 0.02 23 6 0.04 0.21 -0.03 -0.03 -0.00 0.05 -0.02 0.06 0.03 24 6 0.07 0.05 -0.06 -0.06 -0.00 0.02 -0.04 0.00 -0.00 25 6 0.06 -0.09 -0.05 -0.06 -0.01 -0.02 -0.04 -0.03 -0.03 26 1 0.09 -0.19 -0.06 -0.08 -0.00 -0.03 -0.05 -0.06 -0.04 27 1 0.12 0.04 -0.09 -0.08 0.01 0.04 -0.04 0.00 0.00 28 1 0.05 0.33 -0.03 -0.03 0.01 0.08 -0.02 0.10 0.05 29 1 -0.05 0.32 0.02 0.02 -0.01 0.04 -0.01 0.09 0.04 30 1 -0.07 0.07 0.03 0.02 -0.02 -0.03 -0.01 0.02 -0.01 31 6 0.00 -0.09 0.03 -0.03 -0.00 0.01 0.06 -0.04 -0.02 32 8 0.00 -0.10 0.03 -0.09 -0.01 0.05 0.24 -0.15 -0.03 33 8 -0.02 -0.08 0.03 0.02 0.04 0.04 -0.06 0.05 -0.01 34 6 -0.02 -0.08 0.04 -0.03 0.07 0.13 0.10 -0.04 -0.01 35 1 -0.04 -0.06 0.04 0.04 0.10 0.14 -0.19 0.14 0.03 36 1 -0.01 -0.09 0.06 -0.11 0.03 0.11 0.40 -0.06 0.31 37 1 -0.01 -0.09 0.02 -0.06 0.11 0.21 0.22 -0.28 -0.34 38 1 -0.00 -0.09 0.03 -0.02 0.02 -0.04 -0.03 0.02 -0.02 39 6 0.01 -0.01 -0.01 0.10 0.02 -0.02 0.04 0.04 0.00 40 8 0.03 0.05 0.02 0.39 0.07 -0.05 0.08 0.04 -0.01 41 8 -0.04 -0.03 -0.07 -0.10 -0.01 -0.01 0.01 0.04 0.03 42 6 -0.11 0.04 -0.11 0.11 0.05 -0.08 -0.12 0.00 0.07 43 1 -0.16 0.01 -0.17 -0.20 -0.01 -0.03 -0.11 0.01 0.08 44 1 -0.10 0.04 -0.10 0.43 -0.06 0.14 -0.19 -0.04 -0.01 45 1 -0.11 0.11 -0.09 0.23 0.27 -0.41 -0.16 0.01 0.18 46 1 0.01 -0.10 0.00 -0.04 -0.01 0.01 0.01 0.06 0.01 10 11 12 A A A Frequencies -- 126.4503 133.0609 141.7461 Red. masses -- 3.9930 1.3520 1.3077 Frc consts -- 0.0376 0.0141 0.0155 IR Inten -- 0.9479 0.3668 0.1479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.10 0.01 0.01 0.01 -0.00 -0.01 -0.02 2 6 0.05 -0.04 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 3 6 -0.02 -0.00 0.12 -0.00 -0.02 -0.04 -0.00 0.01 0.01 4 6 -0.06 0.07 0.19 -0.01 -0.01 -0.02 0.00 0.02 0.03 5 1 -0.11 0.10 0.29 -0.01 -0.01 -0.02 0.01 0.03 0.06 6 6 -0.05 0.08 0.09 -0.01 0.01 0.02 0.00 0.00 0.04 7 6 -0.01 0.05 -0.10 -0.00 0.02 0.03 -0.00 -0.01 0.01 8 6 -0.00 0.05 -0.14 -0.00 0.02 0.03 -0.00 -0.01 0.01 9 6 0.01 0.04 -0.11 0.02 0.00 0.02 -0.01 -0.00 0.00 10 6 -0.01 -0.01 0.02 0.02 -0.02 -0.00 -0.01 0.01 -0.01 11 6 -0.03 -0.04 0.13 0.00 -0.02 -0.02 0.00 0.01 -0.01 12 6 -0.04 -0.01 0.05 -0.02 -0.01 -0.01 0.01 0.01 0.01 13 6 -0.02 0.03 -0.09 -0.02 0.01 0.01 0.01 -0.01 0.02 14 1 -0.02 0.04 -0.13 -0.03 0.01 0.02 0.01 -0.01 0.02 15 1 -0.05 -0.03 0.11 -0.03 -0.02 -0.03 0.01 0.01 0.01 16 1 -0.05 -0.08 0.26 0.00 -0.04 -0.04 0.00 0.02 -0.02 17 1 -0.01 -0.02 0.06 0.04 -0.02 -0.01 -0.01 0.02 -0.02 18 1 0.03 0.06 -0.16 0.03 0.01 0.03 -0.01 -0.01 0.00 19 1 -0.08 0.11 0.15 -0.02 0.02 0.03 0.01 0.01 0.07 20 6 -0.02 -0.02 0.09 -0.01 -0.03 -0.04 -0.00 0.02 0.01 21 6 -0.08 0.01 0.05 0.01 -0.03 -0.03 0.00 0.02 0.01 22 6 -0.07 0.06 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.00 23 6 0.00 0.05 -0.06 -0.00 0.03 0.03 -0.00 -0.02 -0.00 24 6 0.06 0.00 -0.03 -0.02 0.01 0.01 -0.00 -0.01 -0.00 25 6 0.05 -0.04 0.04 -0.02 -0.02 -0.03 -0.00 0.01 0.01 26 1 0.11 -0.07 0.07 -0.04 -0.03 -0.04 0.00 0.02 0.01 27 1 0.12 -0.01 -0.07 -0.03 0.02 0.02 -0.00 -0.02 -0.00 28 1 0.01 0.09 -0.11 -0.00 0.06 0.06 -0.00 -0.03 -0.01 29 1 -0.12 0.09 -0.05 0.03 0.02 0.02 -0.00 -0.00 0.00 30 1 -0.13 0.02 0.08 0.02 -0.03 -0.04 0.00 0.02 0.01 31 6 0.04 -0.03 -0.00 0.01 -0.02 -0.01 -0.02 0.01 -0.01 32 8 -0.00 -0.01 0.01 0.00 -0.03 -0.01 -0.08 0.02 0.00 33 8 0.06 -0.03 0.00 0.03 -0.01 -0.01 0.02 0.00 -0.01 34 6 -0.04 0.03 0.03 -0.04 0.03 0.02 0.01 0.01 0.03 35 1 0.15 -0.07 0.01 0.31 -0.16 -0.01 -0.26 0.20 0.06 36 1 -0.24 0.03 -0.16 -0.30 0.09 -0.31 0.17 -0.08 0.31 37 1 -0.12 0.17 0.25 -0.18 0.19 0.40 0.12 -0.08 -0.26 38 1 0.12 -0.09 -0.00 -0.02 0.00 -0.02 0.01 -0.02 -0.02 39 6 0.03 -0.02 -0.08 0.03 0.02 0.00 0.01 -0.01 -0.03 40 8 0.06 -0.07 -0.11 0.01 0.03 0.01 0.06 -0.01 -0.03 41 8 0.01 -0.02 -0.01 0.04 0.02 0.00 -0.01 -0.01 -0.02 42 6 0.03 -0.10 0.04 -0.03 0.00 0.03 0.01 -0.04 -0.00 43 1 -0.02 -0.08 0.12 0.29 0.06 -0.04 0.45 0.05 -0.09 44 1 0.08 -0.18 0.04 -0.31 0.18 -0.13 -0.31 0.23 -0.16 45 1 0.05 -0.09 -0.01 -0.13 -0.25 0.28 -0.10 -0.40 0.25 46 1 0.08 0.04 -0.12 0.01 0.01 0.01 -0.01 -0.02 -0.03 13 14 15 A A A Frequencies -- 152.3510 155.1919 199.2474 Red. masses -- 3.7086 2.8222 5.5489 Frc consts -- 0.0507 0.0400 0.1298 IR Inten -- 0.6618 0.4002 0.4148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.07 0.03 0.03 -0.02 0.03 -0.02 0.06 2 6 -0.03 -0.00 -0.10 0.02 -0.03 -0.04 -0.06 -0.03 -0.05 3 6 0.00 0.06 -0.03 0.00 -0.05 -0.06 -0.06 0.01 -0.02 4 6 0.03 0.09 0.10 -0.02 0.00 0.02 0.00 -0.02 0.02 5 1 0.07 0.15 0.18 -0.04 0.00 0.03 0.04 0.02 0.05 6 6 0.02 0.03 0.17 -0.02 0.05 0.08 0.02 -0.05 -0.01 7 6 -0.00 -0.03 0.06 0.00 0.05 0.03 0.06 -0.03 0.00 8 6 -0.01 -0.03 0.11 0.01 0.05 0.03 0.10 -0.02 -0.09 9 6 -0.01 -0.01 0.08 0.04 0.03 0.02 0.10 -0.01 -0.09 10 6 0.00 0.03 -0.04 0.05 -0.02 0.00 0.09 -0.01 0.03 11 6 0.02 0.05 -0.09 0.01 -0.04 -0.01 0.12 -0.01 0.11 12 6 0.02 0.02 0.01 -0.02 -0.01 -0.01 0.14 0.01 0.00 13 6 0.01 -0.02 0.11 -0.02 0.03 0.02 0.15 0.00 -0.10 14 1 0.01 -0.04 0.16 -0.05 0.04 0.02 0.18 -0.00 -0.14 15 1 0.04 0.03 -0.00 -0.06 -0.03 -0.02 0.15 0.01 0.03 16 1 0.04 0.09 -0.20 0.01 -0.07 -0.03 0.10 -0.01 0.23 17 1 -0.00 0.05 -0.09 0.08 -0.03 -0.01 0.06 -0.00 0.07 18 1 -0.02 -0.02 0.10 0.08 0.04 0.03 0.10 -0.01 -0.13 19 1 0.05 0.04 0.30 -0.05 0.08 0.14 0.01 -0.06 -0.08 20 6 0.00 0.07 -0.02 0.00 -0.08 -0.08 -0.09 0.08 0.01 21 6 0.04 0.07 0.00 0.03 -0.07 -0.05 -0.11 0.10 0.01 22 6 0.03 0.00 0.02 0.03 0.00 0.02 -0.12 0.03 -0.01 23 6 -0.01 -0.06 0.01 0.01 0.06 0.05 -0.14 -0.05 -0.03 24 6 -0.05 -0.03 0.00 -0.02 0.01 0.01 -0.13 -0.00 -0.01 25 6 -0.03 0.05 -0.01 -0.02 -0.07 -0.06 -0.12 0.07 0.02 26 1 -0.05 0.08 -0.02 -0.04 -0.09 -0.08 -0.13 0.10 0.02 27 1 -0.08 -0.06 0.00 -0.04 0.04 0.03 -0.13 -0.04 -0.03 28 1 -0.02 -0.13 0.02 0.02 0.14 0.11 -0.15 -0.12 -0.06 29 1 0.06 -0.01 0.04 0.06 0.03 0.04 -0.11 0.02 -0.00 30 1 0.07 0.11 0.00 0.05 -0.10 -0.07 -0.11 0.12 0.03 31 6 -0.04 0.00 -0.08 0.02 -0.03 -0.03 -0.06 -0.05 -0.07 32 8 0.01 -0.09 -0.05 -0.12 0.03 -0.01 -0.12 -0.08 -0.04 33 8 -0.04 0.09 -0.04 0.13 -0.06 -0.03 -0.01 -0.02 -0.04 34 6 0.09 0.03 0.07 -0.08 0.06 0.03 0.00 -0.01 0.09 35 1 0.33 -0.00 0.07 -0.40 0.28 0.06 0.04 0.09 0.12 36 1 0.04 0.09 -0.06 -0.03 -0.14 0.34 -0.01 -0.06 0.15 37 1 -0.01 -0.05 0.28 0.06 0.12 -0.28 -0.01 -0.06 0.12 38 1 -0.02 -0.03 -0.10 -0.00 -0.01 -0.04 -0.13 -0.06 -0.04 39 6 -0.00 -0.04 -0.08 0.01 0.03 -0.01 0.10 -0.00 0.08 40 8 -0.06 -0.08 -0.09 -0.11 -0.01 -0.00 0.02 0.03 0.11 41 8 0.04 -0.03 -0.04 0.08 0.04 0.01 0.20 0.00 -0.00 42 6 -0.02 -0.10 0.02 -0.01 -0.00 0.05 -0.09 0.07 -0.02 43 1 -0.26 -0.13 0.12 -0.29 -0.05 0.14 -0.23 0.01 -0.09 44 1 0.13 -0.31 0.05 0.16 -0.23 0.09 -0.12 -0.03 -0.09 45 1 0.03 0.08 -0.09 0.04 0.22 -0.06 -0.12 0.27 0.12 46 1 -0.07 -0.06 -0.07 0.04 0.03 -0.02 -0.02 0.01 0.12 16 17 18 A A A Frequencies -- 206.4912 216.4691 226.9511 Red. masses -- 4.7639 5.9802 5.5192 Frc consts -- 0.1197 0.1651 0.1675 IR Inten -- 1.7214 0.5301 0.7275 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.06 0.03 -0.03 -0.03 2 6 0.02 -0.01 -0.00 -0.04 -0.06 -0.04 0.06 0.03 0.04 3 6 -0.00 0.01 0.05 0.07 -0.00 -0.01 -0.01 -0.02 0.04 4 6 -0.01 -0.05 -0.10 0.02 0.05 0.03 -0.03 -0.03 -0.03 5 1 -0.02 -0.06 -0.11 -0.02 0.06 0.10 -0.04 -0.06 -0.08 6 6 -0.00 -0.04 -0.16 -0.00 0.03 -0.02 -0.03 -0.02 -0.02 7 6 -0.02 0.00 -0.00 -0.06 0.01 -0.00 -0.01 -0.01 -0.00 8 6 -0.06 -0.01 0.10 -0.09 0.01 -0.08 -0.01 0.00 0.04 9 6 -0.06 -0.02 0.11 -0.11 0.03 -0.09 -0.01 -0.01 0.04 10 6 -0.05 -0.01 -0.01 -0.13 0.01 -0.02 -0.00 -0.01 -0.00 11 6 -0.06 -0.00 -0.11 -0.15 -0.01 0.05 -0.01 -0.01 -0.04 12 6 -0.08 -0.02 -0.01 -0.13 -0.00 -0.01 -0.02 -0.01 -0.00 13 6 -0.09 -0.03 0.10 -0.11 0.01 -0.09 -0.03 -0.01 0.04 14 1 -0.10 -0.03 0.14 -0.11 0.02 -0.11 -0.03 -0.01 0.05 15 1 -0.08 -0.02 -0.05 -0.12 -0.00 0.01 -0.03 -0.02 -0.02 16 1 -0.04 0.01 -0.24 -0.16 -0.03 0.14 -0.00 -0.01 -0.09 17 1 -0.03 -0.02 -0.04 -0.13 0.00 0.00 0.01 -0.02 -0.01 18 1 -0.07 -0.03 0.15 -0.13 0.02 -0.11 -0.00 -0.00 0.06 19 1 0.00 -0.06 -0.23 0.03 -0.00 -0.07 -0.04 -0.01 -0.02 20 6 -0.01 0.10 0.13 0.12 0.03 -0.00 -0.02 -0.10 0.04 21 6 -0.06 0.12 0.10 0.17 0.01 0.02 -0.07 -0.11 0.01 22 6 -0.07 0.03 -0.02 0.17 -0.03 0.02 -0.06 -0.02 -0.01 23 6 -0.02 -0.07 -0.09 0.17 -0.06 0.00 -0.01 0.08 0.01 24 6 0.04 0.00 -0.02 0.15 -0.00 0.00 0.02 0.00 0.02 25 6 0.04 0.10 0.10 0.15 0.04 -0.00 0.01 -0.11 0.02 26 1 0.08 0.11 0.14 0.16 0.05 0.01 0.03 -0.15 0.03 27 1 0.09 -0.04 -0.06 0.12 -0.01 0.01 0.06 0.05 0.01 28 1 -0.03 -0.19 -0.20 0.17 -0.10 -0.01 -0.00 0.19 0.02 29 1 -0.12 0.00 -0.06 0.17 -0.04 0.01 -0.09 -0.01 -0.03 30 1 -0.10 0.15 0.14 0.20 0.04 0.01 -0.12 -0.15 0.01 31 6 0.08 -0.05 -0.02 -0.11 -0.06 -0.07 -0.05 0.13 0.07 32 8 0.05 -0.03 -0.01 -0.15 -0.09 -0.04 -0.08 0.20 0.05 33 8 0.18 -0.10 -0.02 -0.10 0.01 -0.04 -0.16 0.14 0.06 34 6 -0.07 0.05 0.02 0.02 -0.05 0.11 0.09 -0.01 -0.08 35 1 -0.18 0.14 0.04 0.12 0.04 0.14 0.14 -0.14 -0.11 36 1 -0.21 -0.10 0.11 0.07 -0.05 0.15 0.27 0.17 -0.16 37 1 -0.02 0.24 -0.04 -0.02 -0.20 0.18 0.07 -0.19 -0.08 38 1 0.03 -0.05 0.01 -0.11 -0.11 -0.02 0.15 0.06 0.02 39 6 0.06 0.03 -0.04 0.07 0.01 0.07 0.12 -0.03 -0.05 40 8 0.03 0.01 -0.04 0.02 0.04 0.10 0.06 -0.04 -0.05 41 8 0.15 0.04 -0.03 0.15 0.01 0.02 0.28 -0.01 -0.09 42 6 -0.06 -0.02 0.03 -0.05 0.07 0.00 -0.09 -0.05 -0.03 43 1 -0.18 -0.04 0.08 -0.15 0.03 -0.06 -0.25 -0.09 -0.02 44 1 -0.07 -0.18 -0.05 -0.09 0.01 -0.05 -0.16 -0.24 -0.18 45 1 -0.08 0.10 0.12 -0.09 0.21 0.11 -0.15 0.15 0.16 46 1 0.01 -0.00 -0.03 0.01 0.04 0.09 0.04 -0.02 -0.03 19 20 21 A A A Frequencies -- 235.8406 252.6398 261.2437 Red. masses -- 5.5715 4.8910 5.0859 Frc consts -- 0.1826 0.1839 0.2045 IR Inten -- 4.6552 1.2970 3.2060 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.07 -0.05 -0.00 -0.02 -0.04 0.00 0.01 2 6 0.02 0.07 0.00 -0.03 0.03 0.05 -0.01 0.02 0.00 3 6 -0.01 0.05 -0.02 0.00 0.02 -0.04 -0.01 0.01 0.05 4 6 -0.00 0.08 0.09 0.04 0.03 0.04 0.01 -0.00 0.05 5 1 0.04 0.12 0.12 0.07 0.03 0.02 0.04 0.01 0.05 6 6 -0.01 -0.01 0.11 0.03 0.00 0.09 0.03 -0.07 -0.01 7 6 -0.03 -0.06 0.01 -0.01 -0.05 0.01 -0.00 -0.09 -0.00 8 6 -0.05 -0.06 -0.05 -0.01 -0.10 -0.06 -0.01 -0.18 -0.05 9 6 -0.11 -0.03 -0.05 -0.07 -0.06 -0.07 -0.11 -0.14 -0.04 10 6 -0.12 0.01 -0.02 -0.09 0.01 -0.02 -0.12 0.00 -0.02 11 6 -0.09 0.02 0.02 -0.03 0.04 0.04 -0.02 0.06 0.00 12 6 -0.04 -0.00 0.00 0.03 0.00 0.01 0.09 -0.01 0.02 13 6 -0.03 -0.05 -0.04 0.03 -0.07 -0.05 0.08 -0.15 -0.02 14 1 -0.01 -0.06 -0.03 0.08 -0.10 -0.06 0.15 -0.19 -0.01 15 1 0.00 0.02 0.03 0.09 0.03 0.04 0.18 0.04 0.06 16 1 -0.09 0.05 0.06 -0.04 0.08 0.10 -0.02 0.16 0.02 17 1 -0.15 0.03 -0.01 -0.14 0.04 -0.02 -0.21 0.06 -0.02 18 1 -0.15 -0.06 -0.05 -0.12 -0.09 -0.08 -0.21 -0.19 -0.03 19 1 0.04 -0.03 0.15 0.05 -0.01 0.11 0.06 -0.10 -0.10 20 6 -0.02 0.00 -0.06 0.01 0.07 -0.12 -0.01 -0.07 0.03 21 6 0.00 -0.00 -0.05 0.08 0.07 -0.07 -0.04 -0.11 0.00 22 6 0.00 0.01 0.00 0.07 0.01 0.01 -0.04 -0.02 -0.00 23 6 -0.03 0.02 0.02 -0.01 -0.05 0.03 0.00 0.08 0.02 24 6 -0.06 -0.00 -0.01 -0.08 0.01 -0.01 0.02 -0.02 0.00 25 6 -0.05 -0.01 -0.05 -0.06 0.08 -0.08 0.01 -0.11 0.00 26 1 -0.07 0.00 -0.06 -0.11 0.13 -0.11 0.03 -0.16 0.00 27 1 -0.08 -0.01 0.01 -0.15 -0.01 0.02 0.05 -0.00 -0.00 28 1 -0.03 0.04 0.06 -0.02 -0.11 0.07 0.01 0.20 0.05 29 1 0.03 0.02 0.03 0.13 -0.00 0.05 -0.06 0.00 -0.01 30 1 0.03 0.00 -0.05 0.14 0.10 -0.09 -0.08 -0.15 -0.00 31 6 0.11 0.08 -0.00 0.01 -0.01 0.17 0.01 0.03 -0.10 32 8 0.15 0.10 -0.03 0.02 -0.02 0.17 0.04 0.06 -0.13 33 8 0.19 0.03 -0.02 0.02 -0.11 0.14 0.05 0.06 -0.09 34 6 0.01 0.14 -0.05 -0.09 -0.09 -0.13 0.05 0.09 0.09 35 1 -0.09 0.15 -0.06 -0.22 -0.25 -0.17 0.11 0.22 0.12 36 1 -0.09 0.05 -0.03 -0.09 -0.03 -0.20 0.01 0.02 0.15 37 1 0.05 0.30 -0.10 -0.03 0.06 -0.22 0.03 0.06 0.14 38 1 0.02 0.11 -0.01 0.05 0.12 0.01 -0.04 -0.05 0.02 39 6 0.05 -0.15 0.12 0.01 0.07 -0.07 -0.04 0.12 -0.02 40 8 0.03 -0.11 0.15 0.05 0.08 -0.07 0.00 0.17 -0.00 41 8 0.06 -0.17 0.00 0.11 0.09 -0.04 -0.01 0.14 0.03 42 6 -0.06 0.06 -0.17 -0.02 -0.06 0.09 0.02 -0.01 0.15 43 1 -0.06 -0.00 -0.40 -0.10 -0.04 0.23 -0.00 0.03 0.30 44 1 -0.12 0.22 -0.15 -0.03 -0.25 -0.01 0.06 -0.14 0.12 45 1 -0.09 0.18 -0.07 -0.04 -0.02 0.14 0.03 -0.05 0.11 46 1 -0.03 0.01 0.17 -0.05 -0.05 -0.07 -0.06 -0.06 -0.03 22 23 24 A A A Frequencies -- 329.2533 345.7379 364.0760 Red. masses -- 4.6718 4.9587 4.8599 Frc consts -- 0.2984 0.3492 0.3795 IR Inten -- 8.5312 13.0246 7.3829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.04 0.04 -0.02 -0.02 0.02 -0.04 2 6 -0.02 0.02 -0.05 -0.01 0.02 0.12 0.01 -0.02 -0.01 3 6 0.00 0.09 0.04 0.00 0.04 0.06 -0.02 -0.13 -0.07 4 6 -0.01 0.14 0.09 0.01 0.01 0.01 -0.02 -0.16 -0.11 5 1 -0.05 0.18 0.21 -0.00 -0.03 -0.06 0.01 -0.20 -0.21 6 6 0.04 0.09 -0.14 0.02 0.04 -0.02 -0.05 -0.03 0.17 7 6 0.02 0.06 -0.16 0.00 0.02 -0.04 -0.01 -0.02 0.11 8 6 0.01 -0.06 -0.04 0.00 -0.00 -0.01 -0.00 -0.05 0.03 9 6 -0.02 -0.08 0.09 0.00 -0.01 0.02 -0.02 -0.02 -0.07 10 6 -0.02 -0.02 0.03 0.01 -0.00 0.01 -0.03 0.00 -0.03 11 6 0.04 0.04 -0.10 0.01 0.01 -0.02 -0.01 0.00 0.06 12 6 0.06 -0.01 0.05 0.01 -0.00 0.01 0.03 0.00 -0.03 13 6 0.04 -0.08 0.09 0.01 -0.00 0.02 0.02 -0.03 -0.05 14 1 0.08 -0.11 0.14 0.01 -0.01 0.02 0.05 -0.03 -0.08 15 1 0.08 -0.00 0.09 0.01 -0.00 0.02 0.05 0.02 -0.05 16 1 0.06 0.10 -0.22 0.02 0.01 -0.05 -0.02 0.01 0.15 17 1 -0.06 0.00 0.05 0.00 -0.00 0.01 -0.05 0.02 -0.05 18 1 -0.07 -0.12 0.15 0.00 -0.01 0.03 -0.03 -0.02 -0.12 19 1 0.05 0.07 -0.20 0.01 0.04 -0.03 -0.12 0.04 0.31 20 6 -0.00 0.00 0.01 0.01 0.03 -0.06 -0.01 -0.05 0.02 21 6 -0.01 -0.07 -0.02 0.03 0.01 -0.06 -0.00 0.05 0.06 22 6 -0.01 -0.02 -0.00 0.03 -0.00 -0.00 -0.00 0.02 0.01 23 6 0.01 0.07 0.03 -0.01 0.01 0.03 0.02 -0.07 -0.04 24 6 0.00 -0.03 -0.01 -0.04 -0.00 -0.01 0.04 0.04 0.02 25 6 -0.00 -0.07 -0.02 -0.03 0.02 -0.06 0.03 0.04 0.05 26 1 0.01 -0.11 -0.03 -0.07 0.03 -0.08 0.06 0.07 0.08 27 1 0.00 -0.04 -0.02 -0.08 -0.01 0.01 0.07 0.07 0.02 28 1 0.02 0.16 0.07 -0.01 0.02 0.07 0.01 -0.16 -0.11 29 1 -0.01 -0.03 -0.01 0.07 -0.02 0.02 -0.03 0.05 0.00 30 1 -0.02 -0.11 -0.03 0.06 0.00 -0.08 -0.01 0.10 0.09 31 6 -0.03 -0.04 0.01 -0.01 -0.01 0.04 0.02 0.01 -0.01 32 8 -0.08 -0.14 0.09 0.13 0.22 -0.14 -0.00 0.03 -0.00 33 8 -0.00 -0.01 0.03 -0.08 -0.17 -0.02 0.01 0.05 -0.00 34 6 -0.02 -0.02 -0.07 -0.08 -0.17 0.26 0.03 0.05 -0.04 35 1 -0.06 -0.08 -0.09 0.04 0.05 0.32 0.02 0.02 -0.04 36 1 -0.01 0.02 -0.11 -0.13 -0.29 0.38 0.05 0.08 -0.05 37 1 0.00 0.02 -0.10 -0.14 -0.26 0.37 0.04 0.04 -0.05 38 1 -0.02 -0.02 -0.04 0.05 0.02 0.12 0.02 0.01 -0.02 39 6 0.02 0.00 0.03 -0.02 -0.00 -0.03 -0.01 0.05 -0.03 40 8 0.02 -0.15 -0.05 0.03 -0.12 -0.10 -0.00 -0.19 -0.15 41 8 0.02 0.03 0.11 0.04 0.01 0.02 0.00 0.09 0.13 42 6 -0.03 0.20 -0.00 -0.02 0.07 -0.02 -0.02 0.24 0.05 43 1 -0.02 0.15 -0.19 -0.03 0.05 -0.08 -0.01 0.20 -0.11 44 1 -0.08 0.35 0.03 -0.06 0.10 -0.03 -0.07 0.37 0.08 45 1 -0.04 0.29 0.05 -0.04 0.12 0.03 -0.03 0.31 0.09 46 1 0.02 0.15 -0.03 0.02 0.03 -0.06 -0.03 -0.06 -0.11 25 26 27 A A A Frequencies -- 400.3900 417.1879 418.6566 Red. masses -- 4.8483 3.1817 3.0790 Frc consts -- 0.4579 0.3263 0.3180 IR Inten -- 11.1577 0.0486 0.0963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.01 0.05 -0.03 0.01 -0.00 -0.02 0.01 0.00 2 6 -0.16 0.10 0.03 -0.03 0.01 -0.00 -0.02 0.01 -0.00 3 6 -0.03 0.18 0.08 -0.03 -0.02 -0.02 -0.01 0.01 -0.01 4 6 0.05 0.06 -0.08 -0.06 0.01 0.00 -0.02 0.01 -0.02 5 1 0.14 0.05 -0.19 -0.08 0.01 0.03 -0.03 -0.00 -0.03 6 6 0.04 -0.06 -0.02 -0.06 0.02 0.01 -0.02 0.02 0.01 7 6 -0.05 -0.05 0.18 -0.03 0.01 -0.03 -0.01 0.01 -0.01 8 6 -0.02 0.02 0.11 -0.01 -0.02 -0.03 -0.00 -0.01 -0.01 9 6 0.05 0.06 -0.08 0.03 0.01 -0.18 -0.00 -0.03 0.07 10 6 0.05 0.01 -0.03 -0.02 -0.06 0.20 0.02 0.01 -0.07 11 6 0.02 -0.03 0.12 0.04 0.01 -0.02 0.02 0.00 -0.00 12 6 0.01 0.04 -0.08 0.06 0.05 -0.17 0.01 -0.01 0.08 13 6 0.00 0.06 -0.04 -0.00 -0.05 0.21 0.02 0.01 -0.07 14 1 -0.01 0.09 -0.10 -0.00 -0.12 0.44 0.04 0.02 -0.14 15 1 -0.01 0.04 -0.19 0.08 0.09 -0.36 -0.00 -0.03 0.16 16 1 0.00 -0.09 0.24 0.05 0.03 -0.06 0.02 0.01 -0.01 17 1 0.07 0.02 -0.07 -0.07 -0.09 0.42 0.02 0.03 -0.14 18 1 0.11 0.11 -0.19 0.06 0.07 -0.39 -0.01 -0.05 0.16 19 1 0.13 -0.14 -0.11 -0.08 0.04 0.03 -0.02 0.03 0.04 20 6 -0.00 0.09 0.08 -0.01 -0.02 -0.01 -0.01 -0.00 0.00 21 6 -0.01 -0.09 0.01 0.02 0.06 0.04 0.02 0.19 0.09 22 6 0.00 -0.08 -0.01 0.02 -0.05 -0.01 -0.01 -0.18 -0.07 23 6 0.06 0.12 0.05 0.03 -0.02 -0.01 0.02 -0.01 -0.00 24 6 0.04 -0.06 -0.02 0.03 0.07 0.02 0.02 0.18 0.08 25 6 0.03 -0.09 -0.02 0.01 -0.04 -0.03 -0.01 -0.18 -0.08 26 1 0.06 -0.21 -0.03 0.02 -0.09 -0.04 -0.02 -0.39 -0.16 27 1 0.04 -0.13 -0.05 0.02 0.14 0.06 0.03 0.39 0.17 28 1 0.07 0.26 0.09 0.03 -0.05 -0.02 0.01 -0.01 -0.01 29 1 -0.03 -0.15 -0.06 0.00 -0.09 -0.04 -0.04 -0.37 -0.16 30 1 -0.02 -0.17 -0.03 0.05 0.14 0.07 0.05 0.40 0.18 31 6 -0.09 0.03 -0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 32 8 0.02 -0.09 0.01 0.01 0.01 -0.00 0.01 -0.01 -0.00 33 8 0.07 -0.03 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.00 34 6 -0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.05 0.03 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 36 1 -0.08 -0.03 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.01 37 1 0.00 0.10 -0.03 -0.00 0.01 0.00 -0.00 0.01 0.00 38 1 -0.16 0.03 0.05 -0.03 0.03 -0.01 -0.02 0.02 -0.00 39 6 -0.06 -0.01 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 40 8 0.04 -0.08 -0.09 0.00 0.02 0.02 0.01 0.01 0.01 41 8 0.05 0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.01 42 6 -0.02 -0.01 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 43 1 -0.04 -0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 44 1 -0.04 -0.04 -0.06 -0.00 -0.03 -0.01 -0.00 -0.02 -0.01 45 1 -0.03 0.02 0.03 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 46 1 -0.27 -0.12 0.02 -0.03 0.03 0.02 -0.01 0.02 0.01 28 29 30 A A A Frequencies -- 426.3119 464.5406 508.7476 Red. masses -- 5.2631 4.2459 3.6405 Frc consts -- 0.5636 0.5398 0.5552 IR Inten -- 14.5011 2.3278 0.6274 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.04 -0.01 -0.05 -0.08 0.04 0.02 0.00 -0.00 2 6 0.14 -0.08 0.01 -0.03 -0.07 0.06 0.02 0.02 -0.13 3 6 0.13 0.02 0.07 -0.07 -0.07 0.12 0.02 -0.02 -0.18 4 6 0.20 -0.02 0.06 -0.09 -0.03 0.25 -0.02 0.16 0.08 5 1 0.23 -0.01 0.05 -0.11 0.03 0.40 -0.04 0.29 0.37 6 6 0.20 -0.06 -0.03 -0.06 -0.19 -0.17 0.03 0.02 -0.14 7 6 0.12 -0.05 0.06 -0.03 -0.10 0.01 -0.02 0.03 0.06 8 6 0.03 0.03 0.06 -0.01 0.06 0.02 -0.03 -0.06 0.19 9 6 -0.04 0.10 -0.09 0.03 0.05 0.03 -0.01 -0.03 -0.00 10 6 -0.07 0.03 0.04 0.06 -0.01 -0.00 0.01 0.02 -0.09 11 6 -0.15 -0.02 0.02 0.03 -0.02 -0.00 -0.00 -0.02 0.13 12 6 -0.10 -0.00 -0.11 -0.02 0.01 0.01 0.03 0.02 -0.09 13 6 -0.09 -0.01 0.04 -0.01 0.08 0.01 0.01 -0.02 -0.01 14 1 -0.17 0.03 0.08 -0.04 0.10 -0.01 0.05 0.00 -0.16 15 1 -0.07 0.03 -0.21 -0.07 -0.02 -0.01 0.07 0.07 -0.28 16 1 -0.16 -0.05 0.07 0.03 -0.06 -0.01 -0.01 -0.03 0.22 17 1 -0.01 -0.02 0.09 0.09 -0.02 -0.01 0.01 0.07 -0.28 18 1 -0.06 0.11 -0.20 0.07 0.07 0.05 0.01 0.01 -0.17 19 1 0.24 -0.10 -0.11 -0.02 -0.27 -0.44 0.09 -0.04 -0.24 20 6 0.05 0.05 -0.01 -0.02 -0.03 -0.11 -0.01 -0.12 -0.00 21 6 -0.04 0.08 -0.05 0.05 0.05 -0.05 -0.02 -0.02 0.05 22 6 -0.08 -0.07 -0.07 0.07 0.01 0.02 -0.02 0.05 0.02 23 6 -0.14 0.06 0.03 0.04 -0.06 0.01 -0.01 -0.06 -0.05 24 6 -0.10 0.03 0.04 -0.02 0.05 -0.00 0.02 0.05 0.02 25 6 -0.08 -0.10 -0.04 -0.01 0.04 -0.10 0.00 -0.03 0.05 26 1 -0.16 -0.17 -0.12 -0.02 0.10 -0.09 0.04 0.03 0.10 27 1 -0.07 0.08 0.05 -0.09 0.11 0.06 0.07 0.15 0.05 28 1 -0.14 0.11 0.06 0.03 -0.12 0.03 -0.01 -0.09 -0.09 29 1 -0.02 -0.20 -0.08 0.11 0.06 0.07 -0.05 0.16 0.04 30 1 -0.08 0.10 -0.01 0.14 0.14 -0.05 -0.05 0.05 0.10 31 6 0.05 -0.04 -0.02 0.01 0.00 -0.01 0.02 0.01 0.04 32 8 -0.05 -0.02 0.01 0.01 0.02 -0.02 0.03 0.06 0.01 33 8 -0.04 0.02 -0.00 0.03 0.06 -0.00 -0.02 -0.04 0.03 34 6 0.01 -0.01 -0.00 0.05 0.08 -0.04 -0.03 -0.06 0.03 35 1 0.03 -0.02 -0.00 0.02 0.04 -0.05 -0.03 -0.06 0.03 36 1 0.04 0.02 -0.01 0.05 0.10 -0.06 -0.03 -0.06 0.03 37 1 -0.00 -0.06 0.01 0.06 0.09 -0.06 -0.03 -0.06 0.03 38 1 0.16 -0.15 0.02 -0.02 -0.11 0.07 -0.01 0.20 -0.17 39 6 0.06 0.03 -0.03 -0.04 0.02 -0.03 0.04 0.00 -0.01 40 8 -0.04 -0.03 -0.04 0.02 -0.03 -0.07 -0.02 -0.00 0.00 41 8 -0.04 0.03 0.04 0.01 0.05 0.02 -0.02 -0.00 0.00 42 6 0.01 0.06 0.04 -0.00 0.06 0.04 0.00 -0.00 -0.00 43 1 0.03 0.06 0.01 -0.01 0.05 0.03 0.01 0.00 -0.00 44 1 0.02 0.11 0.07 -0.02 0.05 0.02 0.01 0.01 0.01 45 1 0.02 0.04 0.00 -0.01 0.07 0.05 0.01 -0.02 -0.02 46 1 0.15 -0.10 -0.07 -0.08 -0.17 -0.03 -0.01 0.01 0.02 31 32 33 A A A Frequencies -- 523.3929 540.1378 576.6836 Red. masses -- 4.1122 3.8825 4.3477 Frc consts -- 0.6637 0.6674 0.8519 IR Inten -- 7.6949 6.9188 0.8411 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 0.03 0.08 -0.05 -0.08 0.08 0.07 0.17 2 6 0.06 -0.05 0.14 0.06 -0.07 -0.10 -0.01 -0.01 -0.01 3 6 0.00 0.01 0.23 -0.06 -0.05 -0.04 -0.01 -0.06 -0.08 4 6 -0.07 -0.05 -0.02 -0.11 -0.03 0.01 -0.04 0.02 0.04 5 1 -0.19 -0.22 -0.25 -0.13 0.05 0.20 -0.08 0.05 0.14 6 6 -0.06 0.14 -0.05 -0.12 -0.06 -0.01 -0.02 0.02 -0.06 7 6 -0.03 0.16 0.04 -0.03 -0.02 -0.03 -0.02 0.12 0.32 8 6 -0.04 -0.09 0.15 -0.03 -0.02 0.07 0.03 -0.01 -0.14 9 6 -0.02 -0.09 -0.01 -0.01 -0.02 0.01 0.00 -0.04 -0.05 10 6 -0.02 0.00 -0.08 0.00 -0.02 -0.04 -0.02 0.00 0.07 11 6 0.01 -0.00 0.12 0.03 -0.02 0.05 -0.00 0.04 -0.10 12 6 0.06 0.02 -0.07 0.03 0.01 -0.03 -0.00 -0.02 0.07 13 6 0.03 -0.07 0.00 0.02 0.01 0.01 0.01 -0.06 -0.05 14 1 0.11 -0.08 -0.14 0.05 0.01 -0.06 0.01 -0.12 0.13 15 1 0.12 0.07 -0.24 0.02 0.02 -0.12 0.02 -0.04 0.31 16 1 0.01 0.03 0.17 0.02 -0.00 0.06 -0.01 0.04 -0.06 17 1 -0.05 0.08 -0.26 -0.00 0.02 -0.14 -0.07 -0.04 0.30 18 1 -0.03 -0.07 -0.17 0.02 0.01 -0.07 -0.09 -0.13 0.15 19 1 -0.15 0.18 -0.13 -0.16 -0.01 0.11 0.00 -0.09 -0.51 20 6 0.01 0.01 -0.06 -0.02 0.25 0.09 -0.01 0.05 0.03 21 6 0.02 0.03 -0.07 0.03 0.03 0.01 0.01 0.01 0.02 22 6 0.03 0.01 0.00 0.03 -0.12 -0.04 0.01 -0.03 -0.02 23 6 -0.01 -0.02 0.02 0.06 0.15 0.07 0.01 0.04 0.01 24 6 -0.03 0.01 0.00 -0.01 -0.10 -0.08 -0.00 -0.02 -0.02 25 6 -0.01 0.04 -0.06 -0.00 0.05 -0.03 -0.01 0.01 0.01 26 1 -0.06 0.09 -0.08 -0.00 -0.20 -0.11 0.00 -0.07 -0.01 27 1 -0.07 0.02 0.03 -0.08 -0.38 -0.18 -0.01 -0.11 -0.06 28 1 -0.02 -0.04 0.04 0.06 0.18 0.12 0.01 0.03 0.02 29 1 0.08 0.02 0.04 -0.01 -0.40 -0.17 -0.02 -0.11 -0.06 30 1 0.07 0.06 -0.08 0.06 -0.19 -0.11 -0.00 -0.06 -0.01 31 6 0.03 -0.04 -0.04 0.07 -0.03 0.02 0.03 -0.02 0.00 32 8 -0.05 -0.05 -0.01 0.01 0.07 -0.00 0.00 0.02 -0.00 33 8 -0.00 0.04 -0.03 -0.02 0.01 0.04 -0.01 0.01 0.02 34 6 0.03 0.05 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.00 35 1 0.04 0.05 -0.02 -0.01 -0.05 0.00 -0.00 -0.02 -0.00 36 1 0.04 0.06 -0.02 0.02 0.01 -0.01 0.01 0.01 -0.01 37 1 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.00 -0.01 -0.00 38 1 0.06 -0.25 0.19 0.14 0.02 -0.13 -0.14 0.07 -0.02 39 6 0.04 0.00 0.01 0.07 -0.00 -0.00 0.12 0.06 -0.03 40 8 -0.01 -0.03 0.00 -0.03 0.04 0.03 -0.05 -0.10 -0.07 41 8 -0.01 -0.03 -0.04 -0.02 -0.00 0.04 -0.06 0.02 -0.06 42 6 0.00 -0.06 -0.05 0.00 0.04 0.04 0.00 -0.06 -0.05 43 1 0.01 -0.05 -0.02 0.01 0.03 -0.01 0.04 -0.02 0.05 44 1 0.01 -0.07 -0.05 0.01 0.08 0.06 0.02 -0.09 -0.05 45 1 0.01 -0.09 -0.07 0.01 0.05 0.01 0.01 -0.14 -0.10 46 1 0.18 0.16 0.01 0.07 -0.03 -0.05 0.02 -0.00 0.14 34 35 36 A A A Frequencies -- 607.0496 620.3261 634.0629 Red. masses -- 5.0775 7.1848 6.4046 Frc consts -- 1.1024 1.6289 1.5171 IR Inten -- 4.3510 2.7198 0.1814 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.14 -0.06 -0.10 -0.10 0.04 0.00 0.02 0.02 2 6 0.15 0.03 -0.06 0.05 -0.12 0.06 -0.00 0.01 0.05 3 6 -0.00 0.23 0.15 0.22 -0.11 -0.07 -0.01 0.00 0.02 4 6 -0.09 0.17 -0.14 0.04 0.07 -0.01 -0.00 -0.02 0.02 5 1 0.03 0.12 -0.38 -0.14 0.03 0.09 -0.00 -0.03 -0.02 6 6 -0.12 -0.10 0.03 -0.01 0.10 -0.03 0.00 -0.00 0.01 7 6 -0.10 -0.08 0.13 -0.22 -0.01 0.03 0.03 0.00 -0.02 8 6 -0.07 0.03 -0.05 -0.21 0.01 -0.04 0.03 0.03 0.02 9 6 -0.04 -0.02 -0.03 -0.00 -0.13 -0.05 -0.05 0.06 0.01 10 6 -0.04 -0.09 0.01 0.03 -0.12 -0.00 -0.05 -0.03 -0.02 11 6 0.08 -0.01 -0.04 0.22 0.01 0.00 -0.03 -0.03 -0.00 12 6 0.04 -0.00 0.04 0.00 0.14 0.05 0.05 -0.07 -0.01 13 6 0.03 0.08 -0.01 -0.03 0.14 0.01 0.05 0.02 0.02 14 1 0.07 0.03 0.08 0.13 0.05 0.02 0.00 0.06 -0.00 15 1 -0.05 -0.07 0.13 -0.17 0.04 0.05 0.05 -0.07 -0.04 16 1 0.08 0.04 0.00 0.22 -0.01 -0.00 -0.03 0.06 0.01 17 1 -0.09 -0.09 0.11 -0.15 -0.03 0.05 0.00 -0.06 -0.04 18 1 0.02 0.00 0.07 0.15 -0.06 0.03 -0.03 0.07 -0.00 19 1 0.04 -0.20 0.03 0.13 0.01 -0.01 -0.02 0.01 0.01 20 6 -0.01 -0.06 -0.03 0.22 0.00 0.04 -0.02 -0.05 0.13 21 6 0.01 -0.04 -0.02 0.05 0.07 -0.10 0.21 -0.12 0.20 22 6 0.02 0.05 0.02 0.02 0.03 -0.16 0.27 0.07 -0.19 23 6 0.00 -0.06 -0.03 -0.22 0.07 -0.01 0.02 0.04 -0.13 24 6 -0.01 0.05 0.00 -0.05 -0.07 0.09 -0.23 0.13 -0.23 25 6 -0.01 -0.02 -0.03 -0.02 -0.04 0.16 -0.25 -0.06 0.16 26 1 -0.00 0.11 0.02 -0.17 -0.06 0.05 -0.11 -0.10 0.24 27 1 -0.01 0.21 0.08 0.14 -0.14 -0.04 -0.09 0.17 -0.28 28 1 0.01 -0.03 0.01 -0.22 0.04 0.02 -0.01 -0.11 0.26 29 1 0.03 0.21 0.09 0.16 -0.10 -0.11 0.13 0.14 -0.27 30 1 0.04 0.10 0.03 -0.14 -0.00 -0.04 0.07 -0.13 0.26 31 6 0.02 0.02 -0.01 -0.00 -0.03 0.01 0.01 -0.01 -0.01 32 8 -0.01 -0.03 0.03 0.01 0.02 -0.03 -0.01 -0.01 0.00 33 8 -0.02 -0.03 -0.02 0.01 0.02 0.01 -0.00 0.00 -0.01 34 6 -0.03 -0.06 0.02 0.03 0.04 -0.01 0.00 0.01 -0.00 35 1 0.00 -0.00 0.03 0.00 0.01 -0.03 0.01 0.02 -0.00 36 1 -0.03 -0.08 0.04 0.03 0.06 -0.03 0.00 0.01 0.00 37 1 -0.04 -0.08 0.04 0.04 0.06 -0.03 0.00 0.00 0.00 38 1 0.36 -0.08 -0.06 -0.01 -0.09 0.06 -0.03 -0.02 0.06 39 6 0.15 0.00 -0.04 -0.13 -0.02 0.00 -0.03 0.00 0.01 40 8 -0.05 0.03 0.00 0.04 0.01 -0.01 0.01 -0.01 -0.01 41 8 -0.04 -0.00 0.05 0.04 0.01 0.00 0.01 0.01 -0.01 42 6 0.01 0.05 0.05 -0.00 0.02 0.02 -0.00 -0.01 -0.01 43 1 0.02 0.04 -0.01 -0.02 0.01 0.01 -0.00 -0.00 0.01 44 1 0.02 0.11 0.09 -0.02 0.01 -0.00 -0.00 -0.02 -0.02 45 1 0.02 0.05 0.01 -0.01 0.05 0.05 -0.00 -0.01 -0.00 46 1 0.06 -0.20 -0.06 0.05 -0.10 -0.06 0.02 0.02 0.01 37 38 39 A A A Frequencies -- 634.9921 704.2485 709.9306 Red. masses -- 6.3138 5.5126 2.0688 Frc consts -- 1.5000 1.6109 0.6143 IR Inten -- 0.5806 5.4718 15.8653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.05 -0.05 0.05 -0.07 0.01 -0.00 0.01 2 6 0.03 -0.00 -0.02 -0.05 -0.09 -0.05 -0.01 0.00 0.00 3 6 -0.02 0.04 0.05 -0.03 -0.00 0.03 -0.00 -0.00 0.00 4 6 -0.02 0.01 -0.02 0.17 -0.11 0.04 0.01 -0.01 0.00 5 1 0.02 0.00 -0.06 0.18 -0.12 -0.00 0.02 -0.03 -0.04 6 6 -0.01 -0.04 0.00 0.18 0.09 -0.02 0.01 0.00 0.02 7 6 -0.00 -0.03 -0.00 -0.03 0.03 0.03 -0.00 -0.00 -0.01 8 6 -0.00 -0.13 -0.04 -0.14 0.01 0.00 -0.00 0.03 -0.13 9 6 0.22 -0.20 -0.01 -0.05 -0.10 -0.06 -0.02 -0.03 0.08 10 6 0.25 0.22 0.08 -0.05 -0.14 -0.02 0.02 0.02 -0.15 11 6 0.00 0.13 0.03 0.15 -0.00 -0.01 0.01 -0.02 0.09 12 6 -0.25 0.23 0.02 -0.03 0.12 0.04 0.01 0.05 -0.14 13 6 -0.23 -0.18 -0.07 -0.04 0.14 -0.00 -0.02 0.00 0.10 14 1 -0.08 -0.26 -0.06 0.06 0.08 0.02 -0.05 -0.09 0.47 15 1 -0.11 0.30 0.05 -0.21 0.02 0.07 -0.05 -0.03 0.13 16 1 0.00 -0.28 -0.07 0.14 -0.00 0.05 -0.05 -0.13 0.54 17 1 0.11 0.30 0.07 -0.21 -0.07 0.07 -0.04 -0.05 0.15 18 1 0.09 -0.27 -0.04 0.07 -0.05 0.04 -0.05 -0.13 0.50 19 1 0.01 -0.04 0.04 0.19 0.07 -0.06 0.03 -0.02 -0.04 20 6 -0.02 -0.02 0.02 -0.13 0.08 0.03 -0.01 -0.02 -0.01 21 6 0.04 -0.04 0.05 -0.06 -0.11 0.09 0.00 0.01 0.02 22 6 0.06 0.02 -0.03 -0.03 0.04 0.15 -0.00 -0.03 -0.01 23 6 0.02 -0.00 -0.03 0.14 -0.08 -0.03 0.01 0.02 0.01 24 6 -0.05 0.04 -0.06 -0.02 0.14 -0.08 -0.00 -0.03 -0.02 25 6 -0.06 -0.01 0.02 -0.04 -0.02 -0.13 -0.00 0.02 0.01 26 1 -0.02 0.00 0.05 0.06 -0.19 -0.12 0.01 0.10 0.04 27 1 -0.04 0.08 -0.05 -0.19 0.07 -0.03 -0.00 0.03 0.01 28 1 0.01 -0.03 0.06 0.12 -0.24 -0.08 0.01 0.11 0.05 29 1 0.02 0.07 -0.04 -0.19 0.03 0.03 -0.01 0.03 0.01 30 1 0.03 -0.01 0.06 0.03 -0.27 -0.03 0.01 0.09 0.05 31 6 0.01 0.00 -0.00 0.06 -0.08 0.01 -0.03 0.01 0.00 32 8 -0.00 0.00 0.00 0.00 0.06 -0.04 0.01 -0.00 -0.00 33 8 -0.00 -0.00 -0.00 -0.00 0.02 0.08 0.01 -0.00 0.00 34 6 -0.00 -0.01 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 35 1 0.00 -0.00 0.00 -0.04 -0.08 -0.03 -0.01 -0.00 -0.00 36 1 -0.00 -0.01 0.00 0.04 0.08 -0.05 -0.00 -0.00 -0.00 37 1 -0.01 -0.01 0.01 0.03 0.04 -0.04 0.00 0.01 -0.00 38 1 0.11 -0.04 -0.03 0.00 -0.13 -0.04 -0.01 0.00 0.00 39 6 0.01 -0.01 -0.01 0.07 -0.00 -0.01 0.04 0.01 -0.01 40 8 -0.01 0.03 0.01 -0.02 0.03 0.02 -0.01 -0.00 -0.00 41 8 0.00 -0.01 0.02 -0.01 -0.04 0.03 -0.01 0.00 -0.00 42 6 0.00 0.02 0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.00 43 1 -0.00 0.00 -0.02 0.00 -0.02 -0.06 0.01 0.00 0.01 44 1 0.00 0.04 0.03 0.00 0.03 0.02 0.00 0.00 0.00 45 1 0.00 0.04 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.01 46 1 -0.02 -0.05 -0.04 -0.02 0.10 -0.04 -0.01 0.00 0.02 40 41 42 A A A Frequencies -- 712.9230 717.6806 731.6500 Red. masses -- 1.9798 6.0885 4.3914 Frc consts -- 0.5929 1.8477 1.3850 IR Inten -- 19.9798 2.4548 6.7491 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 0.09 -0.00 0.21 0.12 -0.00 0.11 2 6 -0.02 -0.02 -0.02 0.16 0.09 0.15 -0.09 0.05 0.04 3 6 -0.01 -0.00 0.02 0.00 0.02 -0.13 -0.01 -0.02 -0.01 4 6 0.03 -0.03 0.01 0.00 0.10 -0.02 0.02 -0.05 0.03 5 1 0.04 -0.05 -0.04 0.10 0.16 -0.00 0.06 -0.05 0.01 6 6 0.04 0.02 -0.01 -0.00 -0.05 0.05 -0.01 -0.05 0.04 7 6 -0.00 0.01 0.01 0.01 -0.08 -0.10 0.03 -0.05 -0.15 8 6 -0.02 -0.01 0.03 -0.06 0.00 -0.02 -0.05 0.01 -0.03 9 6 -0.01 -0.01 -0.03 -0.02 -0.06 0.01 -0.02 -0.07 0.03 10 6 -0.01 -0.03 0.03 -0.01 -0.06 -0.02 -0.02 -0.06 0.00 11 6 0.02 0.00 -0.02 0.07 -0.01 0.04 0.06 -0.01 0.06 12 6 -0.01 0.01 0.04 -0.04 0.08 0.01 -0.04 0.07 0.03 13 6 -0.00 0.03 -0.02 -0.04 0.06 0.05 -0.04 0.06 0.04 14 1 0.02 0.03 -0.10 0.03 0.07 -0.10 0.05 0.08 -0.19 15 1 -0.03 0.01 -0.01 -0.10 0.07 -0.19 -0.08 0.10 -0.34 16 1 0.04 0.03 -0.11 0.09 0.00 -0.12 0.11 0.05 -0.34 17 1 -0.03 -0.00 -0.02 -0.07 0.03 -0.17 -0.05 0.07 -0.36 18 1 0.02 0.02 -0.11 0.05 -0.01 -0.07 0.06 0.03 -0.23 19 1 0.03 0.02 -0.04 0.09 -0.10 0.11 -0.04 -0.03 0.12 20 6 -0.03 -0.10 -0.04 -0.09 -0.04 -0.03 0.02 0.01 0.01 21 6 -0.00 0.05 0.06 -0.05 0.02 0.11 0.01 -0.01 -0.02 22 6 -0.02 -0.13 -0.04 -0.06 -0.08 0.07 0.02 0.02 -0.02 23 6 0.03 0.06 0.02 0.10 0.03 0.02 -0.03 -0.00 -0.00 24 6 -0.02 -0.11 -0.08 -0.01 -0.02 -0.09 0.01 0.01 0.03 25 6 -0.00 0.07 0.02 -0.01 0.07 -0.05 0.00 -0.02 0.02 26 1 0.05 0.45 0.18 0.07 0.13 0.02 -0.01 -0.07 -0.01 27 1 -0.01 0.19 0.06 -0.12 -0.03 -0.04 0.04 -0.04 -0.01 28 1 0.07 0.50 0.22 0.11 0.08 0.01 -0.03 -0.06 -0.03 29 1 -0.02 0.19 0.08 -0.18 -0.08 -0.01 0.04 -0.02 -0.02 30 1 0.05 0.43 0.21 0.03 0.02 0.07 -0.02 -0.03 -0.02 31 6 -0.03 0.01 0.01 0.23 -0.06 -0.04 -0.22 0.13 0.01 32 8 0.01 0.01 -0.01 -0.09 -0.05 0.08 0.05 -0.04 -0.01 33 8 0.01 -0.00 0.02 -0.07 0.01 -0.14 0.04 -0.03 -0.00 34 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 35 1 -0.02 -0.02 -0.01 0.12 0.15 0.04 -0.03 0.01 0.00 36 1 0.00 0.01 -0.01 -0.01 -0.07 0.07 -0.04 -0.03 0.01 37 1 0.01 0.02 -0.01 -0.06 -0.14 0.09 0.01 0.05 -0.01 38 1 0.02 -0.03 -0.02 -0.10 0.15 0.16 -0.15 0.08 0.04 39 6 0.03 -0.00 -0.01 -0.18 0.02 0.07 0.28 0.07 -0.01 40 8 -0.01 0.01 0.01 0.06 -0.10 -0.03 -0.06 -0.08 -0.02 41 8 -0.00 -0.02 0.01 0.01 0.11 -0.10 -0.08 0.08 -0.06 42 6 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 43 1 0.00 -0.01 -0.03 0.01 0.05 0.17 0.06 0.06 0.15 44 1 0.00 0.02 0.01 -0.01 -0.15 -0.09 0.03 -0.06 -0.01 45 1 0.00 0.01 -0.00 -0.01 -0.09 -0.00 0.01 -0.12 -0.07 46 1 -0.02 0.02 -0.02 0.20 -0.02 0.12 0.12 0.10 0.19 43 44 45 A A A Frequencies -- 764.2154 774.0368 782.3656 Red. masses -- 2.6836 3.0670 2.1093 Frc consts -- 0.9234 1.0827 0.7607 IR Inten -- 4.9399 24.4062 43.0455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.07 0.03 -0.13 0.04 0.05 -0.04 0.05 2 6 -0.04 -0.09 -0.04 -0.00 -0.12 0.04 -0.00 -0.03 0.04 3 6 -0.00 0.05 -0.00 0.05 0.03 -0.01 0.02 0.00 -0.01 4 6 -0.01 0.04 -0.07 -0.01 0.12 -0.05 -0.02 0.04 -0.02 5 1 0.00 0.09 0.04 -0.04 0.02 -0.23 -0.05 0.07 0.07 6 6 -0.03 -0.01 0.03 0.02 0.08 0.00 -0.00 0.01 -0.02 7 6 -0.01 -0.02 -0.04 -0.04 0.01 -0.00 0.00 -0.02 -0.10 8 6 0.02 0.01 -0.05 0.03 0.01 -0.06 -0.02 -0.04 0.18 9 6 0.00 0.01 0.04 0.01 0.03 0.04 0.02 0.02 -0.07 10 6 0.01 0.02 0.00 0.02 0.04 0.01 0.01 0.01 -0.00 11 6 -0.03 -0.01 0.03 -0.05 -0.01 0.04 0.00 0.03 -0.11 12 6 0.01 -0.02 -0.01 0.02 -0.04 -0.01 0.00 -0.00 -0.01 13 6 0.00 -0.02 0.03 0.01 -0.04 0.03 0.01 0.00 -0.07 14 1 -0.00 -0.00 -0.03 0.01 -0.02 -0.05 -0.00 -0.03 0.04 15 1 0.05 0.03 -0.15 0.10 0.03 -0.20 -0.04 -0.10 0.47 16 1 -0.00 0.03 -0.14 -0.02 0.05 -0.20 -0.08 -0.12 0.51 17 1 0.06 0.04 -0.14 0.09 0.05 -0.17 -0.04 -0.10 0.48 18 1 0.00 0.02 -0.03 -0.00 0.03 -0.03 0.00 -0.02 0.08 19 1 -0.01 0.00 0.12 0.12 0.01 -0.05 -0.01 0.08 0.27 20 6 0.02 0.12 0.05 -0.04 -0.11 -0.05 -0.01 0.01 0.00 21 6 -0.00 -0.06 -0.04 -0.02 0.03 0.08 -0.01 -0.01 0.01 22 6 0.00 0.00 -0.01 -0.04 -0.02 0.06 -0.01 -0.01 0.01 23 6 -0.02 -0.09 -0.04 0.06 0.07 0.03 0.01 -0.00 -0.00 24 6 0.01 -0.01 0.02 -0.02 0.03 -0.06 -0.01 0.01 -0.02 25 6 0.00 -0.07 -0.02 -0.02 0.07 -0.02 -0.00 0.01 -0.01 26 1 0.01 0.10 0.05 0.00 -0.05 -0.05 0.00 0.00 -0.01 27 1 0.06 0.40 0.18 -0.12 -0.32 -0.17 -0.03 0.01 -0.00 28 1 0.02 0.41 0.17 0.03 -0.35 -0.16 0.02 0.01 0.01 29 1 0.06 0.41 0.18 -0.15 -0.33 -0.14 -0.03 0.02 0.01 30 1 0.01 0.13 0.04 -0.01 -0.09 0.02 -0.00 0.01 0.01 31 6 0.08 -0.14 -0.01 -0.11 -0.04 0.00 -0.07 0.01 0.00 32 8 -0.01 0.05 -0.08 0.02 0.01 -0.10 0.01 -0.00 -0.03 33 8 -0.00 0.03 0.13 0.04 0.01 0.12 0.02 -0.00 0.03 34 6 0.01 0.02 0.00 0.02 0.04 0.00 0.01 0.01 0.00 35 1 -0.08 -0.16 -0.04 -0.10 -0.14 -0.05 -0.03 -0.04 -0.01 36 1 0.06 0.12 -0.08 0.04 0.11 -0.08 0.01 0.03 -0.02 37 1 0.05 0.07 -0.08 0.07 0.12 -0.09 0.02 0.05 -0.03 38 1 -0.16 -0.12 -0.01 -0.02 -0.19 0.05 -0.06 -0.04 0.05 39 6 -0.01 0.02 0.04 -0.03 -0.01 -0.01 0.02 0.01 0.03 40 8 0.01 -0.05 0.00 0.01 0.00 -0.01 0.00 -0.04 0.01 41 8 -0.01 0.06 -0.05 0.00 0.01 -0.01 -0.02 0.06 -0.05 42 6 -0.00 0.00 -0.00 0.00 0.02 0.03 -0.00 0.01 0.01 43 1 0.02 0.04 0.10 -0.00 0.02 0.02 0.02 0.05 0.11 44 1 0.00 -0.07 -0.03 -0.00 0.02 0.02 0.00 -0.05 -0.02 45 1 -0.00 -0.06 -0.01 0.00 0.02 0.03 0.00 -0.05 -0.01 46 1 0.02 0.00 0.08 0.12 -0.15 -0.03 0.12 0.01 0.05 46 47 48 A A A Frequencies -- 790.5718 842.0552 859.2930 Red. masses -- 3.9152 5.6514 1.2569 Frc consts -- 1.4417 2.3610 0.5468 IR Inten -- 20.2159 9.7337 0.1998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.12 -0.00 -0.04 -0.02 0.09 -0.00 0.00 0.01 2 6 -0.09 0.04 -0.09 -0.11 0.03 0.27 -0.01 0.00 0.01 3 6 -0.07 0.10 0.07 0.01 -0.02 -0.13 -0.01 0.00 -0.01 4 6 0.01 0.00 -0.00 -0.01 0.10 -0.01 0.00 0.01 -0.00 5 1 0.13 -0.02 -0.16 0.00 0.08 -0.06 -0.00 -0.00 -0.01 6 6 0.01 -0.08 0.03 -0.00 0.01 0.01 0.00 -0.00 0.00 7 6 0.02 -0.06 -0.05 -0.05 -0.07 -0.09 0.00 -0.01 -0.00 8 6 -0.01 -0.01 0.03 -0.01 -0.01 0.03 -0.00 -0.00 0.00 9 6 -0.00 0.00 -0.01 0.01 0.03 0.01 0.00 0.00 -0.00 10 6 0.00 -0.01 -0.00 0.03 0.04 0.02 0.00 0.00 -0.00 11 6 0.02 0.00 -0.02 -0.02 0.00 -0.02 0.00 -0.00 -0.00 12 6 -0.01 0.02 0.00 0.01 -0.03 -0.01 -0.00 -0.00 0.00 13 6 -0.01 0.03 -0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 14 1 -0.02 0.02 0.02 0.00 -0.02 0.02 0.00 0.01 -0.03 15 1 -0.05 -0.01 0.08 0.04 -0.03 0.08 0.00 0.01 -0.03 16 1 0.00 -0.03 0.07 -0.03 -0.03 0.06 0.00 -0.00 -0.00 17 1 -0.02 -0.02 0.06 0.08 0.01 0.02 -0.00 -0.01 0.03 18 1 0.01 0.01 -0.01 0.03 0.05 -0.06 -0.00 -0.01 0.03 19 1 0.02 -0.08 0.07 0.11 -0.05 0.07 0.02 -0.01 -0.01 20 6 0.01 -0.17 -0.07 0.00 0.03 0.01 0.00 -0.00 0.00 21 6 0.04 0.08 -0.01 -0.01 0.01 0.02 -0.01 -0.07 -0.03 22 6 0.04 0.02 -0.06 -0.01 0.00 0.01 -0.01 -0.07 -0.03 23 6 -0.05 0.10 0.03 0.00 -0.02 -0.01 -0.00 0.01 0.00 24 6 0.03 -0.03 0.06 0.01 -0.02 -0.00 0.01 0.07 0.03 25 6 0.02 0.02 0.08 -0.00 -0.02 0.01 0.01 0.07 0.03 26 1 -0.01 0.01 0.06 0.01 0.05 0.04 -0.04 -0.45 -0.18 27 1 0.10 -0.34 -0.12 0.03 0.14 0.06 -0.04 -0.45 -0.19 28 1 -0.09 -0.38 -0.18 0.02 0.13 0.02 -0.01 -0.02 -0.01 29 1 0.08 -0.38 -0.19 -0.03 -0.01 -0.01 0.04 0.43 0.19 30 1 -0.00 -0.02 -0.05 -0.03 -0.14 -0.04 0.05 0.47 0.20 31 6 0.20 -0.15 -0.03 0.13 -0.11 -0.00 0.01 -0.01 0.00 32 8 -0.04 0.05 -0.04 -0.04 0.00 -0.00 -0.00 0.00 0.00 33 8 -0.03 0.04 0.09 -0.04 0.00 -0.03 -0.00 -0.00 -0.00 34 6 -0.01 -0.02 0.01 0.03 0.07 -0.01 0.00 0.00 -0.00 35 1 -0.05 -0.14 -0.02 0.05 0.06 -0.01 0.01 0.01 -0.00 36 1 0.04 0.07 -0.05 0.04 0.06 -0.01 0.00 0.00 0.00 37 1 0.01 -0.01 -0.04 0.02 0.02 -0.00 0.00 -0.00 0.00 38 1 -0.11 -0.05 -0.06 -0.31 0.03 0.30 -0.01 0.00 0.01 39 6 0.11 0.04 0.04 0.22 0.02 -0.19 0.01 0.00 -0.01 40 8 -0.02 -0.04 0.03 -0.09 0.15 -0.14 -0.00 0.01 -0.01 41 8 -0.03 0.03 -0.03 0.01 -0.17 0.16 0.00 -0.01 0.01 42 6 -0.00 -0.02 -0.03 0.00 -0.03 0.00 0.00 -0.00 -0.00 43 1 0.02 0.01 0.07 -0.04 -0.16 -0.39 -0.00 -0.01 -0.02 44 1 0.01 -0.07 -0.04 -0.01 0.24 0.12 0.00 0.01 0.00 45 1 -0.00 -0.08 -0.05 0.01 0.18 0.01 0.00 0.01 -0.00 46 1 -0.19 0.16 0.11 0.08 -0.01 0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 859.7457 867.9435 880.8700 Red. masses -- 1.2821 4.8393 1.3455 Frc consts -- 0.5584 2.1479 0.6151 IR Inten -- 0.3431 14.8804 22.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.21 0.11 0.05 -0.02 0.01 -0.00 2 6 -0.00 0.01 0.00 0.04 0.08 0.02 -0.01 -0.01 0.03 3 6 -0.01 0.00 -0.00 -0.06 0.05 -0.02 0.02 0.01 0.04 4 6 -0.01 0.00 0.00 -0.04 -0.00 -0.02 0.02 -0.03 -0.08 5 1 0.01 -0.00 -0.02 0.10 0.18 0.21 -0.05 0.27 0.61 6 6 -0.01 -0.01 0.01 -0.04 -0.12 0.01 0.02 -0.03 -0.09 7 6 0.02 -0.00 -0.00 0.17 0.04 0.04 -0.01 0.01 0.05 8 6 0.00 -0.00 0.01 0.04 0.00 0.01 0.01 0.01 -0.03 9 6 0.01 0.02 -0.08 -0.03 -0.09 0.01 0.00 -0.00 -0.01 10 6 0.01 0.01 -0.07 -0.08 -0.10 -0.01 -0.00 0.00 -0.01 11 6 0.01 -0.00 0.01 0.05 0.01 -0.01 -0.01 -0.00 0.03 12 6 -0.01 -0.01 0.07 -0.06 0.10 -0.02 0.01 -0.01 0.00 13 6 -0.01 -0.01 0.06 -0.03 0.05 -0.00 0.00 -0.00 -0.00 14 1 0.06 0.10 -0.45 -0.03 0.03 0.08 -0.01 -0.02 0.07 15 1 0.04 0.11 -0.49 -0.18 0.00 0.19 0.02 0.01 -0.06 16 1 0.01 0.01 -0.04 0.03 -0.01 0.12 0.01 0.04 -0.14 17 1 -0.07 -0.11 0.45 -0.18 -0.00 -0.15 -0.00 0.00 -0.01 18 1 -0.07 -0.14 0.50 -0.01 -0.04 -0.23 0.00 -0.02 0.12 19 1 0.00 -0.02 -0.03 -0.17 -0.03 0.07 -0.07 0.17 0.63 20 6 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.03 -0.01 21 6 0.00 0.01 -0.00 0.01 0.00 -0.02 -0.00 -0.01 -0.00 22 6 0.01 0.01 -0.00 0.02 0.01 -0.03 -0.00 -0.00 0.01 23 6 -0.00 -0.00 -0.00 -0.02 0.01 0.01 0.00 0.02 0.01 24 6 0.00 -0.01 0.01 0.02 -0.01 0.03 -0.01 0.01 -0.01 25 6 0.00 -0.01 0.00 0.01 -0.01 0.02 -0.00 -0.00 -0.02 26 1 0.00 0.02 0.02 0.01 0.02 0.03 0.02 0.08 0.02 27 1 0.02 0.03 0.02 0.05 -0.05 0.00 -0.04 -0.03 -0.02 28 1 -0.00 0.00 0.00 -0.03 -0.07 -0.03 -0.01 -0.13 -0.04 29 1 0.01 -0.03 -0.01 0.06 -0.02 -0.01 -0.01 -0.03 -0.01 30 1 -0.00 -0.03 -0.02 0.01 0.06 0.00 0.00 0.08 0.04 31 6 -0.01 -0.00 -0.00 -0.11 -0.01 -0.06 0.00 -0.00 0.01 32 8 -0.00 -0.00 -0.01 -0.02 -0.04 -0.13 0.00 0.00 0.01 33 8 0.00 0.00 0.01 0.04 0.02 0.15 -0.01 -0.01 -0.02 34 6 -0.00 -0.00 0.00 -0.02 -0.04 0.03 0.01 0.01 -0.00 35 1 -0.01 -0.02 -0.00 -0.17 -0.27 -0.04 0.02 0.03 0.00 36 1 0.00 0.01 -0.01 0.02 0.07 -0.09 0.00 -0.00 0.01 37 1 0.00 0.01 -0.01 0.05 0.08 -0.09 0.00 0.00 0.01 38 1 -0.03 0.01 0.00 -0.20 0.08 0.05 -0.01 -0.01 0.03 39 6 -0.01 0.00 -0.01 -0.20 0.00 -0.05 0.02 0.01 -0.00 40 8 0.00 0.01 -0.01 0.02 0.08 -0.08 -0.00 -0.00 0.00 41 8 0.01 -0.01 0.01 0.07 -0.09 0.10 -0.00 -0.00 0.00 42 6 0.00 -0.00 -0.00 0.00 -0.04 -0.03 -0.00 -0.01 -0.01 43 1 -0.00 -0.01 -0.03 -0.05 -0.13 -0.26 0.00 -0.01 -0.01 44 1 -0.00 0.01 0.00 -0.02 0.09 0.01 0.00 -0.00 -0.00 45 1 0.00 0.01 -0.00 -0.01 0.11 0.02 -0.00 -0.01 -0.01 46 1 0.03 0.01 -0.01 0.23 0.04 -0.03 0.00 0.03 -0.01 52 53 54 A A A Frequencies -- 921.6776 933.1640 941.1407 Red. masses -- 1.6218 1.4476 3.6343 Frc consts -- 0.8117 0.7427 1.8966 IR Inten -- 2.4859 2.1947 3.7557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.05 -0.02 -0.00 0.01 -0.11 0.16 -0.13 2 6 0.04 0.04 0.04 -0.00 -0.00 -0.01 0.14 0.09 0.12 3 6 0.02 -0.02 -0.02 0.01 0.01 0.03 0.11 -0.07 -0.07 4 6 -0.01 0.04 0.05 0.01 -0.01 -0.04 0.02 0.02 0.02 5 1 0.00 -0.08 -0.21 -0.01 0.09 0.21 0.05 0.04 0.02 6 6 0.00 -0.05 -0.05 0.00 -0.00 0.00 -0.07 -0.10 0.03 7 6 -0.01 -0.02 0.03 -0.01 0.00 0.02 -0.08 -0.05 0.03 8 6 -0.00 -0.00 0.01 0.01 0.01 -0.06 -0.03 0.00 -0.04 9 6 0.00 0.01 -0.04 -0.01 -0.02 0.08 -0.00 0.02 0.05 10 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 0.04 0.00 11 6 -0.01 -0.01 0.05 0.01 0.02 -0.08 0.00 0.00 -0.04 12 6 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.02 -0.04 0.01 13 6 0.00 0.01 -0.04 -0.01 -0.01 0.07 0.00 -0.02 0.02 14 1 -0.03 -0.05 0.23 0.05 0.09 -0.40 0.03 0.01 -0.15 15 1 -0.00 -0.00 0.02 0.02 0.03 -0.13 0.06 0.00 -0.12 16 1 0.03 0.06 -0.27 -0.07 -0.10 0.50 -0.03 -0.07 0.22 17 1 0.00 0.01 -0.02 -0.01 -0.01 0.04 0.07 0.00 0.06 18 1 -0.02 -0.05 0.22 0.06 0.11 -0.41 0.03 0.09 -0.19 19 1 0.00 0.02 0.29 -0.01 0.01 0.02 0.03 -0.20 -0.12 20 6 0.01 -0.04 -0.02 0.01 -0.05 -0.02 0.06 0.06 0.03 21 6 0.00 0.06 0.04 0.00 0.05 0.03 -0.02 -0.06 0.00 22 6 -0.01 -0.01 0.01 -0.00 -0.01 0.00 -0.05 -0.02 0.05 23 6 -0.00 -0.08 -0.03 -0.01 -0.05 -0.02 0.02 0.05 0.02 24 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.06 25 6 0.01 0.07 0.02 0.01 0.05 0.01 -0.01 -0.04 -0.05 26 1 -0.05 -0.38 -0.16 -0.02 -0.24 -0.11 0.01 0.29 0.07 27 1 -0.02 -0.03 -0.02 -0.03 -0.05 -0.03 -0.08 0.07 -0.01 28 1 0.04 0.45 0.19 0.02 0.29 0.14 -0.02 -0.32 -0.15 29 1 -0.02 0.05 0.02 -0.01 0.01 0.01 -0.09 0.05 0.05 30 1 -0.05 -0.40 -0.16 -0.03 -0.27 -0.11 0.01 0.26 0.15 31 6 -0.02 -0.00 -0.03 0.00 0.01 -0.00 -0.06 -0.01 -0.05 32 8 -0.01 -0.02 -0.04 0.00 0.00 0.01 -0.03 -0.05 -0.09 33 8 0.01 0.01 0.04 0.00 0.00 -0.00 0.03 0.03 0.07 34 6 -0.01 -0.02 0.01 -0.00 -0.01 -0.00 -0.02 -0.03 0.02 35 1 -0.05 -0.08 -0.01 0.00 0.00 0.00 -0.10 -0.16 -0.02 36 1 0.00 0.02 -0.02 -0.00 -0.01 0.00 0.01 0.04 -0.05 37 1 0.01 0.01 -0.02 -0.00 -0.01 0.00 0.02 0.04 -0.06 38 1 0.09 0.02 0.04 0.01 -0.01 -0.01 0.31 0.09 0.09 39 6 0.02 0.01 0.02 0.01 0.01 0.00 0.07 0.05 0.05 40 8 0.00 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.03 0.05 41 8 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.03 0.02 42 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.04 -0.07 43 1 0.00 0.00 0.02 0.00 -0.00 -0.01 0.01 -0.01 0.02 44 1 0.00 -0.03 -0.02 0.00 0.00 -0.00 0.01 -0.07 -0.07 45 1 -0.00 -0.03 -0.02 0.00 -0.00 -0.00 -0.01 -0.08 -0.06 46 1 -0.03 0.05 -0.05 -0.03 -0.01 0.00 -0.05 0.16 -0.17 55 56 57 A A A Frequencies -- 945.0079 964.8216 969.6706 Red. masses -- 1.6081 3.5187 1.4605 Frc consts -- 0.8461 1.9299 0.8091 IR Inten -- 1.1372 8.5655 2.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 -0.02 -0.01 0.20 0.01 -0.02 -0.05 2 6 -0.03 -0.02 0.01 0.05 0.05 -0.17 -0.01 0.00 0.04 3 6 -0.02 -0.01 -0.05 0.08 -0.03 0.08 -0.02 0.00 -0.02 4 6 -0.01 0.05 0.11 0.03 -0.06 0.06 -0.01 0.00 -0.01 5 1 0.05 -0.24 -0.57 -0.08 -0.25 -0.20 0.02 0.04 0.03 6 6 0.03 -0.03 -0.12 -0.02 0.02 -0.04 0.01 0.01 0.00 7 6 0.01 0.02 0.06 -0.09 -0.02 -0.05 0.02 0.01 0.02 8 6 0.02 0.01 -0.04 -0.05 -0.00 -0.00 0.01 0.00 -0.00 9 6 -0.00 -0.03 0.03 0.00 0.01 0.02 0.00 -0.00 -0.01 10 6 -0.01 -0.01 -0.01 0.03 0.05 -0.01 -0.01 -0.01 0.00 11 6 -0.00 0.01 -0.03 -0.01 -0.00 0.01 0.00 0.00 -0.00 12 6 -0.01 0.01 0.01 0.03 -0.05 0.00 -0.01 0.01 -0.00 13 6 -0.00 -0.00 0.03 0.01 -0.01 -0.02 -0.00 0.00 0.01 14 1 0.01 0.04 -0.15 -0.01 -0.04 0.08 0.00 0.01 -0.03 15 1 0.01 0.03 -0.09 0.08 -0.02 -0.05 -0.01 0.00 0.01 16 1 -0.04 -0.02 0.20 -0.00 0.01 -0.04 -0.00 -0.00 0.02 17 1 -0.04 -0.01 0.02 0.05 -0.00 0.14 -0.01 0.00 -0.04 18 1 0.04 0.04 -0.18 0.04 0.05 -0.05 -0.01 -0.02 0.02 19 1 -0.07 0.18 0.59 -0.07 0.12 0.32 -0.00 -0.00 -0.06 20 6 -0.02 0.03 0.01 0.05 0.00 0.01 -0.02 0.01 -0.00 21 6 -0.00 -0.02 -0.02 -0.00 0.02 0.02 0.01 0.08 0.02 22 6 0.01 0.01 -0.01 -0.03 -0.06 0.01 0.00 -0.08 -0.05 23 6 0.01 0.02 0.00 0.01 0.01 0.01 0.01 0.01 0.00 24 6 0.02 -0.02 0.02 -0.03 0.06 -0.03 0.02 0.07 0.05 25 6 -0.00 -0.03 0.01 -0.01 -0.03 -0.04 -0.01 -0.08 -0.02 26 1 -0.00 0.08 0.05 0.00 0.27 0.06 0.04 0.43 0.19 27 1 0.05 0.04 0.03 -0.10 -0.18 -0.11 -0.01 -0.40 -0.16 28 1 -0.00 -0.11 -0.07 -0.00 -0.10 -0.02 0.00 -0.07 -0.04 29 1 0.01 -0.01 -0.01 -0.02 0.26 0.14 0.07 0.50 0.21 30 1 0.02 0.13 0.05 -0.04 -0.17 -0.06 -0.04 -0.43 -0.20 31 6 0.01 -0.01 0.02 0.04 0.09 -0.07 -0.00 -0.01 0.00 32 8 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 -0.01 33 8 -0.01 -0.01 -0.01 0.06 0.09 0.04 -0.01 -0.01 -0.00 34 6 0.01 0.02 -0.01 -0.09 -0.15 0.02 0.01 0.02 -0.00 35 1 0.02 0.04 -0.00 -0.08 -0.13 0.02 0.01 0.01 -0.00 36 1 0.01 0.01 0.01 -0.05 -0.11 0.01 0.01 0.02 -0.00 37 1 0.00 0.01 0.01 -0.07 -0.10 0.01 0.01 0.02 -0.00 38 1 -0.03 -0.01 0.00 -0.16 0.03 -0.14 0.03 0.01 0.04 39 6 -0.01 -0.01 0.00 -0.02 0.03 -0.04 0.01 -0.02 0.00 40 8 0.00 -0.00 0.01 -0.01 0.03 -0.08 0.00 -0.01 0.02 41 8 -0.00 0.00 -0.01 0.01 -0.02 0.06 -0.01 0.00 -0.03 42 6 0.00 0.01 0.01 -0.00 -0.04 -0.03 0.00 0.02 0.02 43 1 0.00 0.01 0.02 -0.02 -0.08 -0.14 0.01 0.03 0.05 44 1 0.00 -0.00 0.00 -0.01 0.05 0.01 0.00 -0.00 0.01 45 1 0.00 -0.00 0.01 -0.00 0.05 -0.00 0.00 -0.00 0.01 46 1 0.04 -0.02 -0.03 -0.10 0.05 0.32 0.02 -0.03 -0.07 58 59 60 A A A Frequencies -- 972.9639 981.2114 994.4171 Red. masses -- 1.3720 4.8935 1.2657 Frc consts -- 0.7652 2.7759 0.7374 IR Inten -- 0.3603 5.1987 0.5001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 -0.17 -0.03 -0.00 0.00 0.00 2 6 -0.00 0.01 0.02 0.02 0.22 0.12 -0.01 -0.01 -0.01 3 6 -0.01 0.00 -0.01 -0.07 -0.03 -0.02 0.00 0.00 0.01 4 6 -0.00 -0.00 -0.01 0.01 -0.08 0.02 -0.01 0.01 -0.01 5 1 0.00 0.02 0.04 -0.11 -0.03 0.24 -0.02 0.01 -0.00 6 6 0.00 0.01 0.01 0.05 0.12 -0.04 0.00 -0.00 0.00 7 6 0.01 0.01 0.00 -0.00 0.04 0.03 0.01 -0.00 -0.00 8 6 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 9 6 -0.00 -0.03 0.07 0.01 -0.02 -0.02 -0.00 -0.00 0.00 10 6 0.00 0.01 -0.10 -0.01 -0.00 0.03 -0.00 -0.00 -0.00 11 6 -0.01 -0.00 0.02 -0.01 0.01 -0.03 -0.00 -0.00 0.00 12 6 -0.01 -0.01 0.07 0.00 -0.01 0.00 -0.00 0.01 -0.00 13 6 0.01 0.03 -0.08 0.01 0.01 0.02 -0.00 0.00 0.00 14 1 -0.06 -0.10 0.48 0.01 0.03 -0.08 -0.00 0.00 -0.01 15 1 0.04 0.09 -0.37 0.01 0.00 -0.05 -0.01 0.00 0.02 16 1 0.01 0.04 -0.13 -0.04 -0.02 0.15 0.00 0.00 -0.02 17 1 -0.09 -0.13 0.55 0.02 0.06 -0.20 -0.01 -0.01 0.02 18 1 0.06 0.11 -0.45 -0.01 -0.06 0.11 0.00 0.00 -0.01 19 1 -0.02 0.01 -0.07 -0.05 0.19 -0.02 0.01 -0.01 -0.00 20 6 -0.01 0.00 -0.00 -0.04 0.01 0.00 0.00 -0.00 -0.00 21 6 0.00 0.00 -0.00 0.01 -0.02 -0.01 0.01 0.03 0.02 22 6 0.00 0.00 -0.00 0.03 0.02 -0.03 -0.00 -0.06 -0.03 23 6 -0.00 0.00 -0.00 -0.02 0.02 0.01 -0.00 0.07 0.03 24 6 0.00 -0.00 0.00 0.02 -0.05 0.02 -0.01 -0.08 -0.03 25 6 0.00 -0.00 0.00 0.01 0.02 0.01 0.01 0.05 0.01 26 1 0.00 -0.00 0.00 0.01 -0.15 -0.05 -0.02 -0.32 -0.14 27 1 0.01 -0.00 0.00 0.05 0.20 0.12 0.03 0.50 0.22 28 1 -0.00 0.00 -0.00 -0.03 -0.13 -0.05 -0.05 -0.46 -0.20 29 1 0.01 0.00 -0.00 0.05 -0.01 -0.03 0.05 0.42 0.19 30 1 0.00 -0.00 -0.00 0.03 0.13 0.05 -0.03 -0.26 -0.10 31 6 0.00 -0.01 -0.00 0.08 0.01 -0.12 -0.00 0.00 0.01 32 8 -0.00 -0.00 -0.01 -0.06 -0.06 -0.08 0.00 0.00 0.01 33 8 -0.00 -0.00 0.00 0.06 0.11 0.08 -0.00 -0.01 -0.00 34 6 0.00 0.01 0.00 -0.08 -0.13 0.03 0.00 0.01 -0.00 35 1 -0.00 -0.00 -0.00 -0.14 -0.26 0.00 0.01 0.02 0.00 36 1 0.00 0.01 -0.00 -0.02 -0.03 -0.05 0.00 0.00 0.00 37 1 0.00 0.01 -0.00 -0.03 -0.04 -0.05 -0.00 0.00 0.00 38 1 0.01 0.01 0.01 0.11 0.26 0.10 -0.01 -0.03 -0.01 39 6 0.00 -0.02 -0.00 0.06 -0.14 -0.06 -0.00 0.01 0.00 40 8 0.00 -0.00 0.01 -0.01 0.01 0.03 0.00 -0.00 -0.00 41 8 -0.00 -0.00 -0.02 -0.03 -0.04 -0.16 0.00 0.00 0.01 42 6 0.00 0.01 0.02 0.02 0.14 0.18 -0.00 -0.01 -0.01 43 1 0.00 0.02 0.02 0.02 0.14 0.18 -0.00 -0.01 -0.01 44 1 0.00 0.00 0.01 0.01 0.08 0.14 -0.00 -0.01 -0.01 45 1 0.00 0.01 0.01 0.03 0.07 0.12 -0.00 -0.01 -0.01 46 1 -0.02 -0.02 -0.00 -0.15 -0.19 0.05 -0.00 -0.00 -0.00 61 62 63 A A A Frequencies -- 997.6166 1014.5241 1015.2241 Red. masses -- 1.2617 5.8238 5.9254 Frc consts -- 0.7398 3.5317 3.5983 IR Inten -- 0.1787 0.4859 0.7773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 -0.01 -0.00 -0.02 -0.01 0.00 2 6 -0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.00 3 6 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 0.03 -0.01 0.01 4 6 0.01 -0.00 0.00 0.02 -0.00 0.01 -0.02 0.01 -0.01 5 1 0.01 0.00 0.01 0.06 -0.01 -0.03 -0.07 0.01 0.04 6 6 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 7 6 -0.00 0.00 0.01 0.00 0.01 0.01 0.03 0.00 0.00 8 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.00 0.00 9 6 0.00 -0.01 0.03 -0.16 0.33 0.07 -0.04 0.09 0.02 10 6 0.01 0.01 -0.06 -0.03 -0.07 -0.03 -0.02 -0.04 -0.01 11 6 -0.02 -0.01 0.07 0.32 -0.01 0.04 0.09 -0.00 0.01 12 6 0.01 0.02 -0.08 -0.02 0.08 0.02 -0.02 0.04 0.01 13 6 -0.01 -0.01 0.06 -0.16 -0.33 -0.10 -0.04 -0.09 -0.02 14 1 0.05 0.10 -0.42 -0.05 -0.42 -0.07 -0.02 -0.10 -0.04 15 1 -0.06 -0.12 0.55 0.06 0.10 0.03 -0.00 0.05 0.02 16 1 0.05 0.10 -0.45 0.33 0.00 0.03 0.09 0.00 0.00 17 1 -0.05 -0.10 0.42 0.03 -0.11 0.02 -0.01 -0.05 0.01 18 1 0.04 0.06 -0.24 -0.02 0.43 0.03 -0.01 0.12 0.00 19 1 -0.01 0.01 0.00 -0.06 0.04 0.06 -0.01 0.01 0.00 20 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 0.00 21 6 0.00 -0.00 0.00 0.04 -0.04 0.09 -0.13 0.15 -0.32 22 6 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 0.08 23 6 -0.00 -0.00 -0.00 -0.09 0.01 -0.01 0.33 -0.03 0.02 24 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.03 0.02 -0.09 25 6 0.00 -0.00 -0.00 0.05 0.03 -0.08 -0.19 -0.10 0.30 26 1 0.00 0.00 0.00 0.03 0.06 -0.09 -0.13 -0.25 0.31 27 1 0.00 -0.01 -0.00 -0.01 -0.03 0.02 0.04 0.13 -0.05 28 1 -0.00 0.01 0.00 -0.09 0.02 -0.01 0.34 -0.09 0.00 29 1 -0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.02 -0.02 0.11 30 1 0.00 0.01 0.01 0.01 -0.05 0.10 -0.04 0.18 -0.36 31 6 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.01 0.00 -0.00 32 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 8 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 34 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.00 35 1 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 37 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 38 1 0.01 0.01 0.01 -0.02 0.01 0.01 0.00 0.01 0.00 39 6 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 0.01 -0.00 -0.00 40 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 41 8 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 42 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 0.01 0.01 43 1 0.00 0.01 0.01 0.00 0.02 0.02 0.00 0.01 0.01 44 1 0.00 0.00 0.01 0.00 0.02 0.02 -0.00 0.01 0.01 45 1 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.01 0.01 46 1 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.07 -0.03 0.02 64 65 66 A A A Frequencies -- 1025.9069 1032.9701 1052.5219 Red. masses -- 4.7036 4.6368 3.3999 Frc consts -- 2.9167 2.9150 2.2191 IR Inten -- 4.2549 6.5308 11.8507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.04 0.03 -0.09 -0.18 0.01 0.05 0.06 -0.11 2 6 -0.04 0.01 -0.03 0.08 -0.00 0.05 -0.14 -0.16 0.08 3 6 0.16 -0.07 0.05 -0.10 -0.03 -0.03 0.01 -0.00 -0.03 4 6 -0.12 0.09 -0.03 -0.08 0.01 -0.03 -0.01 0.06 -0.03 5 1 -0.36 -0.07 -0.11 -0.23 -0.00 0.07 0.03 0.10 -0.00 6 6 -0.05 -0.01 0.02 0.12 0.12 -0.02 -0.01 -0.05 0.02 7 6 0.22 0.03 -0.01 0.06 -0.01 -0.01 -0.00 -0.01 0.02 8 6 0.21 -0.00 0.04 0.07 -0.01 -0.00 0.01 -0.00 -0.00 9 6 0.02 -0.03 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 10 6 -0.09 -0.16 -0.04 -0.03 -0.06 -0.02 -0.01 -0.04 -0.01 11 6 -0.03 0.01 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 12 6 -0.09 0.15 0.02 -0.03 0.07 0.01 -0.01 0.04 0.01 13 6 0.01 0.02 0.01 0.00 -0.01 -0.00 0.02 -0.01 -0.00 14 1 -0.02 0.07 -0.03 0.02 -0.01 -0.00 0.08 -0.05 0.03 15 1 -0.09 0.16 0.04 -0.01 0.09 0.01 0.04 0.07 0.01 16 1 -0.04 0.02 -0.00 -0.01 -0.00 -0.00 -0.04 -0.01 -0.00 17 1 -0.11 -0.15 -0.07 -0.00 -0.09 -0.00 0.06 -0.08 -0.01 18 1 -0.02 -0.07 0.05 0.05 0.06 -0.03 0.05 0.03 0.01 19 1 -0.17 0.06 -0.04 0.15 0.12 0.04 0.10 -0.13 -0.07 20 6 0.16 0.00 0.03 -0.12 0.03 0.01 0.01 0.00 -0.01 21 6 0.02 -0.03 0.03 -0.01 -0.01 -0.00 0.00 -0.01 0.01 22 6 -0.08 -0.04 0.11 0.06 0.04 -0.10 -0.01 0.00 0.00 23 6 -0.06 0.00 0.00 0.02 -0.00 0.00 0.00 0.00 -0.01 24 6 -0.06 0.07 -0.12 0.05 -0.05 0.10 0.00 -0.00 0.01 25 6 0.04 0.00 -0.06 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 26 1 0.04 0.14 -0.03 -0.04 0.07 0.00 -0.02 0.01 -0.01 27 1 -0.09 0.02 -0.14 0.01 -0.08 0.11 0.00 -0.01 0.00 28 1 -0.07 0.01 0.03 0.03 0.01 0.01 0.00 0.02 -0.02 29 1 -0.07 -0.07 0.11 0.04 0.03 -0.13 -0.03 -0.01 -0.02 30 1 0.02 0.02 0.07 -0.02 0.05 0.02 -0.01 0.02 0.03 31 6 0.03 -0.03 0.01 0.01 0.03 -0.04 0.06 0.11 -0.04 32 8 -0.00 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.02 0.07 33 8 -0.01 0.00 -0.01 0.04 0.07 0.00 0.10 0.18 -0.03 34 6 -0.00 0.00 -0.00 -0.04 -0.07 0.01 -0.11 -0.19 -0.01 35 1 0.02 0.03 0.00 -0.04 -0.06 0.01 0.01 0.02 0.04 36 1 0.00 -0.01 0.01 -0.02 -0.04 -0.01 -0.08 -0.20 0.05 37 1 -0.00 -0.00 0.01 -0.03 -0.04 -0.01 -0.12 -0.16 0.06 38 1 -0.01 0.01 -0.03 0.34 -0.03 0.03 -0.44 -0.49 0.19 39 6 0.06 -0.00 -0.01 0.04 0.16 0.07 -0.00 -0.01 0.01 40 8 -0.01 0.00 -0.00 -0.01 -0.03 0.00 0.01 -0.01 0.03 41 8 -0.01 -0.03 -0.03 0.01 0.10 0.17 -0.00 -0.00 -0.02 42 6 0.00 0.03 0.04 -0.02 -0.14 -0.20 -0.00 0.01 0.01 43 1 0.00 0.02 0.01 -0.00 -0.09 -0.08 0.01 0.02 0.05 44 1 -0.00 0.02 0.03 -0.00 -0.12 -0.16 0.01 -0.02 -0.00 45 1 0.01 0.02 0.02 -0.03 -0.11 -0.13 0.00 -0.02 -0.01 46 1 -0.50 -0.23 0.08 -0.24 -0.47 -0.18 0.28 0.07 -0.25 67 68 69 A A A Frequencies -- 1062.1116 1067.3471 1085.9703 Red. masses -- 2.3945 2.0142 3.3066 Frc consts -- 1.5915 1.3519 2.2976 IR Inten -- 4.5173 5.9914 5.8749 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.04 -0.03 -0.01 -0.01 -0.13 0.14 0.10 2 6 -0.06 0.03 0.03 -0.02 -0.02 0.01 0.17 -0.13 -0.00 3 6 -0.04 0.02 -0.01 0.03 -0.01 0.00 -0.10 -0.03 -0.02 4 6 0.01 -0.02 0.01 -0.03 0.03 -0.01 -0.10 0.05 -0.05 5 1 0.05 -0.00 0.01 -0.07 0.01 -0.02 -0.11 0.06 -0.03 6 6 0.00 0.03 -0.01 -0.00 -0.01 0.00 0.13 -0.00 0.02 7 6 0.00 0.02 0.00 0.07 0.01 0.00 0.01 -0.06 -0.00 8 6 -0.02 0.00 0.00 0.04 -0.00 0.01 0.04 -0.03 -0.01 9 6 -0.02 -0.01 -0.00 -0.06 -0.04 -0.01 -0.02 0.01 0.01 10 6 0.01 0.06 0.01 -0.01 0.13 0.03 -0.00 0.02 0.00 11 6 0.06 -0.00 0.01 0.15 -0.01 0.02 0.03 -0.02 -0.00 12 6 0.01 -0.06 -0.01 -0.01 -0.13 -0.03 -0.02 0.00 -0.00 13 6 -0.02 0.01 -0.00 -0.05 0.04 0.00 -0.00 0.02 0.01 14 1 -0.09 0.04 0.01 -0.30 0.19 0.00 -0.05 0.06 -0.02 15 1 -0.10 -0.12 -0.04 -0.34 -0.31 -0.10 -0.12 -0.05 -0.02 16 1 0.06 0.00 0.00 0.16 -0.02 0.01 0.03 -0.08 -0.01 17 1 -0.11 0.13 0.02 -0.33 0.33 0.05 -0.04 0.04 0.01 18 1 -0.11 -0.06 -0.04 -0.35 -0.19 -0.11 -0.07 -0.00 -0.06 19 1 -0.06 0.06 -0.02 -0.07 0.03 0.01 0.36 -0.12 0.12 20 6 0.00 -0.00 -0.01 0.03 0.00 0.00 -0.13 0.02 0.01 21 6 0.06 0.01 -0.04 -0.02 -0.01 0.02 0.02 0.01 -0.04 22 6 -0.03 -0.06 0.14 -0.00 0.02 -0.04 0.04 -0.01 0.01 23 6 -0.14 0.02 -0.01 0.05 -0.01 0.00 -0.08 0.00 0.01 24 6 0.00 0.06 -0.14 -0.01 -0.02 0.04 0.04 0.01 -0.02 25 6 0.05 -0.03 0.05 -0.02 0.01 -0.02 0.03 -0.01 0.02 26 1 0.30 -0.11 0.21 -0.12 0.06 -0.08 0.23 -0.05 0.16 27 1 0.34 0.10 -0.30 -0.14 -0.03 0.10 0.23 0.02 -0.11 28 1 -0.16 0.03 -0.01 0.06 -0.01 0.00 -0.08 -0.01 0.04 29 1 0.26 -0.17 0.33 -0.12 0.06 -0.11 0.25 -0.08 0.14 30 1 0.32 0.03 -0.16 -0.13 -0.01 0.07 0.21 0.03 -0.13 31 6 0.02 -0.00 -0.01 0.01 0.01 -0.00 -0.07 0.04 0.01 32 8 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.00 0.01 33 8 0.00 0.02 -0.00 0.01 0.02 -0.01 0.03 0.02 -0.01 34 6 -0.01 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 35 1 -0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 0.01 36 1 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 37 1 -0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.00 38 1 -0.03 0.03 0.02 -0.04 -0.08 0.02 0.26 -0.25 0.02 39 6 -0.01 0.03 0.02 0.01 0.01 0.00 0.02 -0.02 -0.03 40 8 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.02 -0.02 41 8 0.00 0.04 0.05 -0.00 -0.00 -0.00 -0.01 -0.07 -0.07 42 6 -0.01 -0.03 -0.06 0.00 0.00 0.00 0.01 0.04 0.08 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 44 1 0.00 -0.04 -0.05 -0.00 -0.00 -0.00 -0.01 0.06 0.07 45 1 -0.01 -0.04 -0.04 0.00 -0.00 0.00 0.02 0.06 0.05 46 1 0.04 -0.17 -0.12 -0.11 -0.08 -0.03 -0.06 0.28 0.20 70 71 72 A A A Frequencies -- 1108.6320 1119.4763 1122.9259 Red. masses -- 1.9579 1.6865 1.5839 Frc consts -- 1.4178 1.2453 1.1768 IR Inten -- 3.9807 5.6997 1.1225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.05 -0.04 -0.02 0.01 0.04 0.02 -0.02 2 6 0.07 -0.07 0.02 0.03 -0.04 0.02 -0.02 0.03 -0.01 3 6 -0.02 0.06 -0.04 -0.01 0.02 -0.03 0.01 -0.03 0.03 4 6 0.09 -0.02 0.02 0.05 0.01 0.01 -0.06 0.00 -0.02 5 1 0.42 0.13 0.02 0.29 0.09 -0.06 -0.29 -0.08 0.04 6 6 -0.10 -0.02 -0.01 -0.05 -0.02 0.00 0.06 -0.00 0.01 7 6 0.03 0.06 -0.02 0.01 0.04 -0.02 -0.01 -0.03 -0.00 8 6 0.01 0.02 0.01 -0.00 0.05 0.01 -0.01 0.05 0.00 9 6 0.02 -0.02 -0.01 0.07 -0.04 -0.00 0.08 -0.03 0.00 10 6 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 -0.03 -0.03 -0.01 11 6 -0.01 0.02 0.00 -0.00 0.06 0.01 0.01 0.07 0.02 12 6 0.01 -0.00 -0.00 0.03 -0.04 -0.01 0.04 -0.06 -0.01 13 6 -0.01 -0.01 -0.00 -0.07 -0.03 -0.01 -0.08 -0.03 -0.01 14 1 -0.07 0.02 0.01 -0.25 0.07 -0.01 -0.31 0.09 -0.02 15 1 0.05 0.02 0.01 0.16 0.02 0.02 0.16 0.00 0.02 16 1 -0.01 0.11 0.03 -0.00 0.41 0.09 0.01 0.46 0.10 17 1 -0.04 -0.01 -0.02 -0.16 0.04 -0.02 -0.21 0.07 -0.01 18 1 0.02 -0.03 0.05 0.25 0.05 0.08 0.36 0.11 0.07 19 1 -0.41 0.15 -0.06 -0.15 0.03 -0.05 0.33 -0.16 0.03 20 6 -0.01 0.02 -0.06 -0.02 -0.02 0.03 0.01 0.01 -0.02 21 6 0.07 -0.02 0.04 -0.07 0.02 -0.03 0.04 -0.01 0.02 22 6 -0.04 -0.01 0.04 0.04 0.01 -0.04 -0.03 -0.01 0.02 23 6 0.00 0.03 -0.06 -0.01 -0.02 0.06 0.00 0.01 -0.03 24 6 0.04 -0.03 0.05 -0.03 0.02 -0.03 0.02 -0.01 0.02 25 6 -0.08 -0.01 0.04 0.07 0.00 -0.02 -0.04 -0.00 0.01 26 1 -0.26 -0.00 -0.08 0.32 -0.08 0.13 -0.20 0.06 -0.08 27 1 0.22 0.00 -0.03 -0.17 -0.00 0.03 0.11 0.00 -0.02 28 1 0.03 0.16 -0.39 -0.04 -0.16 0.37 0.02 0.10 -0.23 29 1 -0.16 0.04 -0.03 0.18 -0.03 0.03 -0.10 0.02 -0.02 30 1 0.30 -0.02 -0.08 -0.28 0.00 0.06 0.18 0.00 -0.04 31 6 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 32 8 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 33 8 0.01 0.02 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 34 6 -0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 35 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 36 1 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 37 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 38 1 0.19 -0.16 0.03 0.05 -0.06 0.02 -0.04 0.04 -0.01 39 6 0.02 0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 40 8 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 41 8 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.00 42 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 43 1 -0.00 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.00 0.01 44 1 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 46 1 -0.08 -0.04 0.04 -0.05 -0.03 -0.00 -0.01 0.04 0.03 73 74 75 A A A Frequencies -- 1180.2400 1185.1030 1186.6820 Red. masses -- 1.8955 1.2904 1.7876 Frc consts -- 1.5557 1.0678 1.4832 IR Inten -- 116.8525 5.1458 133.5755 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.00 0.00 0.00 -0.02 -0.00 -0.01 2 6 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.01 3 6 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 4 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 5 1 -0.02 -0.02 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.02 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 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 6 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 9 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 14 1 0.05 -0.03 0.02 -0.00 0.00 0.00 -0.00 0.00 -0.01 15 1 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 16 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.03 0.01 17 1 0.01 0.01 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 18 1 0.04 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.05 -0.02 0.03 0.01 -0.00 0.00 -0.04 0.02 -0.01 20 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.01 27 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 -0.03 29 1 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.05 -0.02 0.03 30 1 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.02 0.02 0.01 31 6 -0.03 -0.07 0.06 -0.00 -0.02 0.02 0.06 0.12 -0.10 32 8 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.03 33 8 0.02 0.05 -0.02 -0.05 0.05 -0.00 -0.06 -0.08 0.04 34 6 -0.01 -0.03 -0.03 0.11 -0.07 -0.02 0.06 0.03 0.04 35 1 0.07 0.13 0.01 -0.22 0.17 0.02 -0.20 -0.20 -0.02 36 1 -0.01 -0.06 0.03 -0.46 -0.48 -0.00 -0.12 -0.03 -0.06 37 1 -0.03 0.01 0.03 0.17 0.63 0.04 0.11 0.17 -0.05 38 1 0.17 0.26 -0.09 0.08 0.05 -0.02 -0.30 -0.42 0.14 39 6 -0.02 0.15 0.06 -0.00 -0.00 -0.00 0.01 -0.03 -0.01 40 8 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 41 8 0.05 -0.07 -0.07 -0.01 -0.00 0.00 0.04 0.03 0.00 42 6 -0.09 -0.02 0.08 0.02 0.00 -0.00 -0.10 -0.01 0.00 43 1 0.19 -0.05 -0.22 -0.03 -0.01 0.00 0.20 0.07 0.03 44 1 0.16 0.31 0.44 -0.03 -0.04 -0.06 0.18 0.22 0.35 45 1 0.09 -0.20 -0.50 -0.01 0.04 0.08 0.04 -0.23 -0.43 46 1 0.01 -0.21 -0.19 0.01 0.03 0.02 -0.08 -0.06 -0.03 76 77 78 A A A Frequencies -- 1193.6541 1193.9022 1194.8826 Red. masses -- 1.2584 1.7104 1.0951 Frc consts -- 1.0564 1.4365 0.9212 IR Inten -- 61.1895 180.3145 0.1264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 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 -0.01 0.00 -0.00 -0.00 -0.00 5 1 0.02 0.02 0.00 -0.04 -0.02 0.02 -0.02 -0.01 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 8 6 0.02 0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 9 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.04 -0.02 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.01 12 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.04 -0.01 -0.01 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 14 1 -0.03 0.02 -0.01 0.05 -0.04 0.01 0.13 -0.07 0.00 15 1 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 -0.42 -0.22 -0.10 16 1 0.00 0.02 0.00 -0.00 -0.02 -0.00 0.00 0.62 0.13 17 1 0.01 -0.01 -0.00 -0.01 0.02 0.00 0.46 -0.27 0.00 18 1 -0.04 -0.02 -0.01 0.06 0.04 0.01 -0.19 -0.09 -0.06 19 1 -0.02 0.01 -0.01 0.02 -0.01 0.02 0.00 0.01 0.01 20 6 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 21 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.00 -0.00 0.00 23 6 -0.00 -0.02 0.05 -0.00 -0.02 0.04 -0.00 0.00 -0.00 24 6 0.04 0.00 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.00 25 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 26 1 -0.14 0.04 -0.09 -0.13 0.04 -0.08 0.00 -0.00 0.00 27 1 0.42 0.05 -0.19 0.34 0.04 -0.15 -0.01 -0.00 0.00 28 1 -0.05 -0.24 0.55 -0.04 -0.17 0.38 0.00 0.00 -0.01 29 1 -0.37 0.14 -0.22 -0.22 0.08 -0.13 0.01 -0.00 0.00 30 1 0.13 0.01 -0.06 0.07 0.02 -0.03 -0.00 -0.00 0.00 31 6 -0.01 -0.02 0.02 0.03 0.06 -0.05 -0.00 -0.00 0.00 32 8 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.00 -0.00 33 8 0.01 0.02 -0.01 -0.03 -0.04 0.02 -0.00 0.00 -0.00 34 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.00 -0.00 -0.00 35 1 0.03 0.05 0.00 -0.08 -0.12 -0.01 -0.00 0.00 0.00 36 1 0.00 -0.02 0.01 -0.01 0.04 -0.04 -0.00 -0.00 -0.00 37 1 -0.02 -0.01 0.02 0.04 0.04 -0.04 0.00 0.00 0.00 38 1 0.08 0.07 -0.02 -0.17 -0.18 0.05 -0.00 0.01 -0.00 39 6 -0.00 -0.08 -0.03 0.00 0.14 0.06 -0.00 0.01 0.00 40 8 -0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 -0.00 0.00 41 8 0.02 0.04 0.03 -0.03 -0.08 -0.05 -0.00 -0.00 -0.00 42 6 -0.04 -0.00 -0.03 0.07 0.00 0.05 0.00 0.00 0.00 43 1 0.08 0.07 0.10 -0.15 -0.13 -0.19 -0.01 -0.01 -0.01 44 1 0.08 0.04 0.10 -0.14 -0.08 -0.18 -0.01 -0.01 -0.01 45 1 0.00 -0.11 -0.14 0.00 0.19 0.26 -0.00 0.01 0.02 46 1 0.02 0.16 0.15 -0.04 -0.31 -0.29 0.02 -0.00 -0.01 79 80 81 A A A Frequencies -- 1220.3636 1223.1958 1223.6324 Red. masses -- 1.1582 1.5243 1.5945 Frc consts -- 1.0163 1.3438 1.4066 IR Inten -- 2.2471 54.7409 48.4314 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.01 0.01 0.02 -0.00 -0.00 -0.01 2 6 -0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.02 0.00 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.01 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 0.01 0.00 -0.01 -0.00 -0.00 0.00 8 6 0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 13 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 14 1 -0.00 0.00 -0.00 0.11 -0.06 0.00 -0.03 0.02 -0.00 15 1 -0.00 0.00 0.00 -0.09 -0.05 -0.02 0.04 0.02 0.01 16 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 -0.07 0.05 0.00 0.03 -0.02 0.00 18 1 -0.00 -0.00 -0.00 0.11 0.06 0.03 -0.03 -0.01 -0.01 19 1 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 20 6 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 21 6 0.06 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.00 22 6 -0.04 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.00 23 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.04 -0.00 0.02 -0.01 -0.00 0.01 -0.00 -0.00 0.00 25 6 0.04 -0.02 0.03 0.01 -0.00 0.01 0.01 -0.00 0.00 26 1 0.40 -0.13 0.25 0.09 -0.03 0.06 0.06 -0.02 0.04 27 1 -0.40 -0.05 0.18 -0.08 -0.01 0.04 -0.05 -0.01 0.03 28 1 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 1 -0.43 0.15 -0.25 -0.09 0.03 -0.05 -0.06 0.02 -0.04 30 1 0.45 0.03 -0.20 0.11 0.01 -0.05 0.07 0.01 -0.03 31 6 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 0.02 -0.04 32 8 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.03 33 8 -0.00 0.00 -0.02 -0.00 -0.01 0.05 -0.01 -0.03 0.12 34 6 0.00 -0.00 0.03 0.00 0.01 -0.05 0.00 0.03 -0.13 35 1 -0.06 -0.10 -0.00 0.12 0.22 0.00 0.31 0.52 0.00 36 1 0.01 0.06 -0.05 -0.02 -0.13 0.11 -0.06 -0.32 0.29 37 1 0.04 0.04 -0.06 -0.08 -0.08 0.12 -0.21 -0.22 0.30 38 1 0.02 -0.01 0.00 -0.09 -0.03 0.02 -0.08 -0.14 0.06 39 6 -0.00 0.00 0.00 -0.00 0.04 -0.00 0.00 -0.02 -0.00 40 8 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.00 -0.01 0.01 41 8 -0.00 0.01 -0.01 0.02 -0.11 0.04 -0.01 0.05 -0.02 42 6 0.00 -0.01 0.01 -0.03 0.12 -0.04 0.01 -0.06 0.02 43 1 -0.01 -0.04 -0.07 0.07 0.30 0.51 -0.03 -0.14 -0.24 44 1 -0.02 0.05 0.02 0.11 -0.39 -0.17 -0.05 0.18 0.08 45 1 0.01 0.05 0.01 -0.05 -0.38 -0.06 0.02 0.18 0.03 46 1 0.00 0.01 0.01 -0.03 -0.14 -0.11 -0.05 -0.01 0.01 82 83 84 A A A Frequencies -- 1227.5722 1275.5115 1285.8122 Red. masses -- 1.1783 1.4472 2.3136 Frc consts -- 1.0462 1.3872 2.2537 IR Inten -- 4.7617 13.9187 104.6653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.07 0.00 0.00 0.02 -0.04 -0.00 2 6 -0.00 0.00 -0.00 -0.08 0.01 0.02 -0.08 0.02 0.00 3 6 0.00 -0.00 0.00 -0.03 -0.02 -0.03 -0.01 0.03 -0.03 4 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.05 -0.03 0.02 5 1 -0.03 -0.01 0.00 0.04 0.06 0.01 -0.11 -0.09 0.06 6 6 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.04 0.02 -0.01 7 6 -0.00 -0.00 -0.00 0.07 0.02 -0.00 -0.16 -0.03 -0.00 8 6 -0.00 0.01 0.00 -0.10 0.00 -0.01 0.19 -0.00 0.03 9 6 -0.05 -0.02 -0.01 -0.02 -0.01 -0.00 0.03 0.01 0.00 10 6 0.04 -0.02 -0.00 0.02 0.02 0.01 -0.04 -0.04 -0.01 11 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 0.00 12 6 0.05 0.01 0.01 0.02 -0.02 -0.00 -0.04 0.04 0.00 13 6 -0.07 0.03 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 14 1 -0.42 0.23 0.00 0.11 -0.06 -0.02 -0.20 0.12 0.01 15 1 0.48 0.24 0.11 0.04 -0.01 0.01 -0.14 -0.01 -0.02 16 1 0.02 -0.02 -0.00 -0.01 -0.02 -0.01 0.01 0.01 0.00 17 1 0.38 -0.22 0.00 0.11 -0.03 0.01 -0.19 0.05 -0.01 18 1 -0.42 -0.22 -0.12 0.09 0.06 0.02 -0.16 -0.10 -0.04 19 1 0.01 0.00 0.02 0.05 -0.02 0.03 0.12 -0.07 0.00 20 6 -0.01 0.00 0.00 0.05 0.00 -0.00 0.02 0.01 -0.03 21 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 22 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 -0.00 0.01 23 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 24 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 25 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 0.02 26 1 0.01 -0.00 0.01 -0.03 0.02 -0.02 0.04 -0.01 0.03 27 1 -0.00 -0.00 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 28 1 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.01 0.03 29 1 -0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.03 0.01 -0.01 30 1 0.01 0.00 -0.01 -0.08 -0.01 0.04 -0.08 -0.01 0.05 31 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.05 0.05 -0.06 32 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 33 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.03 0.03 34 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.00 35 1 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 36 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.03 37 1 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.05 0.03 38 1 -0.02 -0.01 0.01 0.60 -0.46 0.06 0.56 -0.15 -0.04 39 6 -0.00 0.02 0.01 -0.03 0.01 0.01 -0.03 0.09 0.04 40 8 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.02 41 8 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 42 6 -0.00 0.02 -0.00 0.00 0.01 0.00 0.00 0.02 0.01 43 1 0.01 0.05 0.08 -0.01 0.00 0.01 -0.01 -0.00 -0.02 44 1 0.02 -0.08 -0.03 -0.00 -0.03 -0.02 -0.00 -0.07 -0.04 45 1 -0.01 -0.07 -0.01 0.00 -0.02 0.00 0.01 -0.06 -0.02 46 1 -0.03 -0.06 -0.03 -0.43 0.03 0.36 0.38 0.39 0.16 85 86 87 A A A Frequencies -- 1303.3725 1323.8153 1328.5781 Red. masses -- 3.6608 2.2082 2.8544 Frc consts -- 3.6641 2.2801 2.9685 IR Inten -- 8.7998 9.7388 10.6256 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.03 -0.01 -0.03 -0.00 -0.03 0.01 0.02 2 6 0.07 -0.04 0.01 -0.01 0.00 -0.00 0.05 -0.02 0.00 3 6 -0.25 0.09 -0.05 -0.05 -0.07 0.03 -0.08 0.04 -0.01 4 6 -0.11 -0.05 0.02 -0.02 0.01 -0.01 -0.01 -0.05 0.02 5 1 0.16 0.06 -0.03 0.55 0.26 -0.08 -0.07 -0.07 0.03 6 6 0.12 0.04 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 7 6 0.02 -0.05 0.02 -0.03 0.06 -0.02 -0.01 0.06 -0.03 8 6 -0.03 -0.08 -0.03 0.03 0.10 0.03 0.00 0.21 0.05 9 6 0.02 0.03 0.01 -0.03 -0.03 -0.01 -0.07 -0.06 -0.02 10 6 -0.02 0.03 0.00 0.03 -0.03 -0.00 0.08 -0.06 -0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.08 0.02 12 6 0.04 0.01 0.01 -0.04 -0.02 -0.01 -0.08 -0.06 -0.02 13 6 -0.04 0.04 0.00 0.04 -0.04 -0.00 0.07 -0.07 -0.01 14 1 -0.11 0.07 0.02 0.09 -0.07 -0.00 0.25 -0.18 -0.01 15 1 -0.00 -0.01 -0.00 0.05 0.03 0.01 0.17 0.07 0.04 16 1 0.00 0.06 0.02 0.00 -0.05 -0.01 0.00 -0.09 -0.02 17 1 0.09 -0.04 -0.00 -0.10 0.04 0.00 -0.17 0.09 0.01 18 1 0.13 0.08 0.03 -0.16 -0.10 -0.05 -0.25 -0.16 -0.09 19 1 -0.17 0.20 -0.08 0.37 -0.19 0.10 0.45 -0.26 0.15 20 6 0.29 -0.02 0.01 0.03 -0.08 0.18 0.09 0.06 -0.14 21 6 0.06 0.01 -0.02 0.07 0.02 -0.06 -0.03 -0.01 0.04 22 6 -0.07 -0.02 0.05 -0.07 0.03 -0.04 0.04 -0.03 0.06 23 6 0.01 -0.00 0.00 -0.00 -0.03 0.06 0.01 0.02 -0.05 24 6 -0.05 0.03 -0.06 0.07 0.02 -0.05 -0.08 -0.00 0.02 25 6 0.05 -0.02 0.02 -0.04 0.03 -0.05 0.05 -0.03 0.05 26 1 -0.21 0.10 -0.15 -0.26 0.10 -0.19 0.12 -0.04 0.09 27 1 -0.28 0.01 0.04 -0.22 -0.01 0.08 0.09 0.01 -0.05 28 1 0.00 -0.00 0.01 0.01 0.03 -0.06 -0.00 -0.01 0.04 29 1 -0.26 0.05 -0.06 0.12 -0.04 0.07 -0.21 0.06 -0.09 30 1 -0.31 -0.04 0.15 0.21 0.03 -0.12 -0.28 -0.04 0.15 31 6 -0.00 0.02 -0.01 0.01 0.02 -0.02 -0.01 -0.00 0.01 32 8 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 8 0.00 -0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 34 6 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 35 1 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 0.01 0.00 36 1 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 37 1 -0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 -0.00 38 1 -0.05 0.08 -0.02 -0.01 0.10 -0.03 -0.10 0.04 0.00 39 6 0.01 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.02 40 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 41 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 43 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.02 44 1 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 0.02 0.01 45 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 46 1 0.44 0.09 -0.20 0.01 0.02 0.03 -0.09 -0.19 -0.12 88 89 90 A A A Frequencies -- 1344.5664 1357.9748 1371.9654 Red. masses -- 1.7977 2.1469 1.7040 Frc consts -- 1.9148 2.3326 1.8898 IR Inten -- 28.6177 59.7879 1.8443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.07 -0.00 -0.03 -0.05 -0.02 -0.00 -0.01 0.00 2 6 -0.03 -0.02 0.00 -0.04 -0.08 0.03 0.01 0.03 -0.01 3 6 0.04 0.04 -0.02 0.02 -0.08 0.08 -0.00 -0.02 -0.00 4 6 -0.01 0.02 -0.01 -0.04 0.03 -0.02 -0.00 0.01 -0.00 5 1 -0.38 -0.15 0.02 0.42 0.22 -0.10 0.06 0.04 -0.01 6 6 0.05 -0.06 0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 7 6 0.11 0.01 0.02 0.06 0.10 -0.01 -0.01 -0.01 0.00 8 6 -0.09 0.09 0.00 -0.03 -0.06 -0.01 0.00 0.01 0.00 9 6 -0.03 -0.03 -0.01 0.02 0.01 0.01 0.01 0.00 0.00 10 6 0.05 -0.01 0.00 -0.04 0.04 0.00 0.00 -0.00 -0.00 11 6 -0.00 0.01 0.00 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 12 6 -0.01 -0.04 -0.01 0.05 0.02 0.01 -0.00 -0.00 -0.00 13 6 -0.01 -0.01 -0.00 -0.04 0.03 -0.00 -0.00 0.00 -0.00 14 1 0.26 -0.17 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 15 1 0.20 0.07 0.04 -0.04 -0.03 -0.01 0.02 0.01 0.00 16 1 0.00 0.03 0.01 0.00 0.01 0.00 -0.00 0.02 0.01 17 1 -0.04 0.04 0.01 0.12 -0.06 0.00 -0.03 0.02 -0.00 18 1 -0.07 -0.05 -0.02 0.04 0.02 0.00 -0.04 -0.02 -0.01 19 1 -0.28 0.11 -0.09 0.31 -0.19 0.09 -0.04 0.03 -0.02 20 6 -0.03 -0.02 0.03 -0.01 0.04 -0.08 -0.00 -0.00 0.01 21 6 0.00 0.00 -0.01 -0.05 -0.01 0.02 -0.12 -0.01 0.04 22 6 -0.01 0.01 -0.02 0.05 -0.02 0.03 0.05 -0.01 0.02 23 6 -0.00 -0.01 0.01 0.01 0.02 -0.04 0.01 0.05 -0.13 24 6 0.02 0.00 -0.01 -0.05 -0.01 0.03 -0.05 -0.00 0.01 25 6 -0.01 0.01 -0.01 0.03 -0.01 0.02 0.12 -0.04 0.06 26 1 -0.01 0.01 -0.01 0.05 -0.02 0.04 -0.45 0.16 -0.30 27 1 -0.03 -0.01 0.02 0.13 0.01 -0.05 -0.25 -0.02 0.10 28 1 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.04 -0.14 0.33 29 1 0.07 -0.02 0.03 -0.08 0.03 -0.05 0.19 -0.07 0.10 30 1 0.08 0.01 -0.04 -0.01 0.01 0.02 0.51 0.06 -0.25 31 6 0.03 0.03 -0.04 0.05 0.09 -0.08 -0.01 -0.02 0.02 32 8 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 33 8 -0.01 -0.01 0.02 -0.01 -0.03 0.03 0.00 0.00 -0.01 34 6 0.00 0.01 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 35 1 -0.02 -0.04 -0.01 -0.06 -0.09 -0.02 0.01 0.03 0.01 36 1 -0.02 -0.03 0.02 -0.05 -0.06 0.04 0.02 0.02 -0.01 37 1 -0.01 -0.03 0.02 -0.02 -0.08 0.04 0.01 0.02 -0.01 38 1 0.16 0.12 -0.06 0.01 0.60 -0.17 -0.04 -0.13 0.04 39 6 0.00 0.03 0.02 -0.00 0.02 0.01 0.00 0.00 -0.00 40 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 41 8 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 42 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.01 -0.03 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 44 1 -0.00 -0.02 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 45 1 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 -0.00 -0.00 46 1 0.53 0.40 0.03 0.06 0.17 0.13 0.06 0.02 -0.02 91 92 93 A A A Frequencies -- 1374.8843 1377.6000 1393.8526 Red. masses -- 1.7776 1.7432 1.7619 Frc consts -- 1.9798 1.9491 2.0168 IR Inten -- 37.9048 10.9679 12.2130 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.07 0.00 -0.04 -0.05 -0.07 -0.05 0.03 2 6 -0.07 -0.11 0.03 0.03 -0.00 0.01 0.01 0.06 -0.03 3 6 0.00 0.04 -0.02 0.00 -0.02 0.02 0.00 0.05 -0.04 4 6 0.04 0.01 0.00 -0.02 0.01 -0.01 0.04 -0.04 0.02 5 1 -0.20 -0.11 0.01 0.09 0.06 -0.02 -0.20 -0.15 0.06 6 6 -0.02 0.00 -0.00 0.02 0.01 0.00 -0.08 -0.05 0.00 7 6 -0.00 -0.02 -0.01 0.01 -0.03 0.02 0.06 0.15 -0.01 8 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.06 -0.01 9 6 -0.05 -0.02 -0.01 -0.12 -0.05 -0.03 -0.03 -0.02 -0.01 10 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.04 0.04 0.00 11 6 0.00 0.05 0.01 0.00 0.13 0.03 0.01 0.01 0.00 12 6 -0.02 -0.01 -0.00 -0.05 -0.02 -0.01 0.05 0.02 0.01 13 6 0.04 -0.02 0.00 0.11 -0.05 0.00 -0.00 0.00 -0.00 14 1 -0.18 0.11 0.01 -0.44 0.27 -0.00 -0.18 0.10 0.02 15 1 -0.05 -0.03 -0.01 -0.15 -0.08 -0.03 -0.16 -0.09 -0.04 16 1 0.00 -0.11 -0.02 0.00 -0.31 -0.07 0.01 -0.19 -0.04 17 1 0.08 -0.04 0.00 0.20 -0.10 0.01 0.26 -0.14 0.00 18 1 0.17 0.10 0.05 0.42 0.23 0.12 0.21 0.11 0.05 19 1 -0.08 0.04 0.01 -0.16 0.11 -0.07 0.47 -0.35 0.15 20 6 -0.00 -0.02 0.03 -0.00 0.01 -0.01 -0.00 -0.01 0.02 21 6 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 22 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.02 0.01 -0.01 23 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.01 24 6 0.02 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.01 25 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 26 1 -0.09 0.03 -0.06 0.01 -0.00 0.00 -0.03 0.01 -0.02 27 1 -0.10 -0.01 0.04 0.03 0.00 -0.01 -0.06 -0.01 0.03 28 1 -0.01 -0.03 0.07 -0.00 0.00 -0.00 -0.00 -0.02 0.04 29 1 0.08 -0.03 0.05 -0.02 0.01 -0.01 0.05 -0.02 0.03 30 1 0.12 0.01 -0.06 0.00 0.00 -0.00 0.02 -0.00 -0.01 31 6 0.04 0.07 -0.06 -0.00 -0.00 0.00 -0.01 -0.03 0.03 32 8 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 33 8 -0.01 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.01 -0.01 34 6 0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 35 1 -0.05 -0.09 -0.02 0.00 0.01 0.00 0.03 0.04 0.01 36 1 -0.05 -0.06 0.03 0.00 0.00 -0.00 0.02 0.03 -0.02 37 1 -0.02 -0.08 0.03 0.00 0.01 0.00 0.01 0.03 -0.02 38 1 0.42 0.40 -0.17 -0.22 0.06 0.02 0.07 -0.27 0.06 39 6 0.01 -0.08 -0.04 -0.01 0.05 0.02 0.01 -0.02 -0.01 40 8 0.00 0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.00 0.00 41 8 -0.00 0.02 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 42 6 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.01 43 1 0.01 0.03 0.08 -0.00 -0.02 -0.05 0.01 0.01 0.03 44 1 0.02 0.06 0.04 -0.01 -0.04 -0.02 0.01 0.02 0.02 45 1 -0.02 0.05 0.05 0.01 -0.03 -0.03 -0.01 0.02 0.01 46 1 -0.05 -0.41 -0.36 -0.03 0.25 0.25 0.33 -0.00 -0.18 94 95 96 A A A Frequencies -- 1399.4179 1487.2355 1490.2493 Red. masses -- 1.6862 1.2001 1.2147 Frc consts -- 1.9457 1.5640 1.5894 IR Inten -- 13.6659 7.0572 10.1254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.07 0.00 -0.01 -0.01 -0.00 0.00 0.00 2 6 -0.06 0.10 -0.06 0.00 -0.00 0.00 -0.01 -0.02 0.01 3 6 0.04 -0.11 0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.07 0.03 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 1 0.40 0.24 -0.06 -0.00 -0.00 -0.00 0.01 0.00 -0.00 6 6 0.04 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 9 6 -0.02 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 6 -0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 13 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.03 0.02 -0.00 0.00 0.00 -0.00 0.01 0.00 15 1 0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 1 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.00 0.02 0.01 17 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 18 1 0.06 0.03 0.02 -0.01 -0.00 -0.00 0.01 0.01 0.00 19 1 -0.12 0.11 -0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 20 6 -0.01 0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.03 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 0.10 -0.03 0.06 -0.00 0.00 -0.00 0.01 -0.00 0.01 27 1 0.17 0.01 -0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 1 0.01 0.04 -0.10 -0.00 0.00 -0.00 0.00 -0.01 0.01 29 1 -0.08 0.03 -0.06 -0.00 0.00 -0.00 0.01 -0.01 0.01 30 1 -0.07 -0.00 0.03 -0.00 0.00 0.00 -0.00 0.00 0.01 31 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.03 0.05 -0.02 32 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 33 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.04 0.03 34 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.05 -0.08 0.02 35 1 0.02 0.01 0.00 0.02 0.04 0.01 0.32 0.54 0.17 36 1 0.02 0.02 -0.00 0.03 0.03 -0.02 0.29 0.35 -0.25 37 1 0.00 0.01 -0.01 0.01 0.04 -0.01 0.13 0.45 -0.23 38 1 0.30 -0.30 0.01 -0.03 0.01 0.00 0.03 0.06 -0.02 39 6 0.01 -0.04 -0.02 -0.00 0.04 0.04 0.00 -0.00 -0.00 40 8 0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 0.00 41 8 -0.00 0.01 0.00 0.00 -0.04 -0.02 -0.00 0.00 0.00 42 6 -0.00 -0.01 -0.01 -0.00 -0.07 -0.07 -0.00 0.01 0.01 43 1 0.01 0.02 0.06 0.08 0.17 0.60 0.01 -0.01 -0.05 44 1 0.01 0.04 0.03 0.11 0.47 0.28 -0.00 -0.05 -0.02 45 1 -0.01 0.03 0.03 -0.12 0.38 0.33 0.01 -0.03 -0.02 46 1 0.47 -0.14 -0.42 -0.01 0.04 0.05 0.00 -0.01 -0.01 97 98 99 A A A Frequencies -- 1491.6210 1494.5208 1512.1149 Red. masses -- 2.2393 2.2905 1.0480 Frc consts -- 2.9354 3.0142 1.4119 IR Inten -- 4.5814 5.2835 0.6957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 0.02 -0.01 0.02 -0.01 0.02 -0.02 0.00 -0.00 0.00 4 6 -0.04 -0.02 0.00 0.04 -0.00 0.00 -0.00 0.00 -0.00 5 1 0.12 0.06 0.00 -0.06 -0.05 0.01 0.00 0.00 -0.00 6 6 -0.01 0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.00 7 6 0.01 0.01 0.01 0.03 0.04 0.01 -0.00 -0.00 0.00 8 6 -0.00 -0.06 -0.01 -0.00 -0.14 -0.03 -0.00 0.00 0.00 9 6 -0.05 0.02 -0.00 -0.09 0.05 -0.00 0.00 0.00 0.00 10 6 0.07 -0.00 0.01 0.13 -0.00 0.02 -0.00 -0.00 -0.00 11 6 0.00 -0.04 -0.01 0.01 -0.09 -0.02 -0.00 0.00 -0.00 12 6 -0.07 -0.01 -0.01 -0.14 -0.01 -0.02 0.00 0.00 0.00 13 6 0.04 0.03 0.01 0.08 0.06 0.02 0.00 -0.00 -0.00 14 1 -0.03 0.07 0.01 -0.08 0.16 0.03 0.00 -0.00 -0.00 15 1 0.17 0.13 0.05 0.33 0.26 0.10 -0.00 -0.00 -0.00 16 1 0.01 0.25 0.06 0.01 0.53 0.12 -0.00 -0.00 -0.00 17 1 -0.13 0.12 0.01 -0.26 0.24 0.03 -0.00 -0.00 -0.00 18 1 0.06 0.09 0.02 0.12 0.17 0.05 -0.00 -0.00 -0.00 19 1 0.06 -0.02 0.02 0.13 -0.09 0.05 -0.00 0.00 -0.00 20 6 0.01 0.06 -0.12 -0.01 -0.03 0.06 0.00 0.00 -0.00 21 6 0.07 -0.03 0.06 -0.04 0.02 -0.03 0.00 -0.00 0.00 22 6 -0.14 0.02 -0.02 0.07 -0.01 0.01 -0.00 0.00 -0.00 23 6 0.01 0.04 -0.08 -0.01 -0.02 0.04 0.00 0.00 -0.00 24 6 0.14 -0.01 0.00 -0.06 0.01 -0.00 0.00 -0.00 0.00 25 6 -0.10 -0.01 0.04 0.05 0.00 -0.02 -0.00 0.00 0.00 26 1 0.10 -0.09 0.17 -0.05 0.04 -0.08 0.00 -0.00 0.00 27 1 -0.29 -0.06 0.21 0.14 0.03 -0.10 -0.00 -0.00 0.00 28 1 -0.04 -0.22 0.50 0.02 0.11 -0.24 -0.00 -0.00 0.00 29 1 0.31 -0.14 0.26 -0.14 0.07 -0.13 0.00 -0.00 0.00 30 1 -0.08 -0.05 0.14 0.05 0.03 -0.07 -0.00 0.00 0.00 31 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 33 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 34 6 0.00 0.01 -0.00 0.00 0.00 -0.00 0.03 -0.02 -0.00 35 1 -0.01 -0.05 -0.01 -0.02 -0.02 -0.01 -0.39 0.22 0.03 36 1 -0.02 -0.03 0.03 -0.01 -0.01 0.01 0.02 0.16 -0.23 37 1 -0.01 -0.03 0.01 -0.01 -0.02 0.01 -0.10 -0.13 0.25 38 1 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 0.00 -0.00 -0.00 39 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 41 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 42 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.53 0.09 -0.17 44 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.21 -0.36 0.05 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.34 0.12 46 1 0.04 0.01 -0.01 0.03 0.02 0.01 -0.00 -0.00 0.00 100 101 102 A A A Frequencies -- 1512.6140 1523.2106 1524.2642 Red. masses -- 1.0481 1.0463 1.0462 Frc consts -- 1.4129 1.4303 1.4322 IR Inten -- 9.7986 9.8207 2.8075 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 8 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 34 6 -0.04 0.02 0.00 -0.01 -0.02 -0.04 0.01 0.01 0.02 35 1 0.49 -0.30 -0.05 -0.15 -0.19 -0.07 0.07 0.12 0.04 36 1 -0.02 -0.21 0.33 0.47 0.07 0.33 -0.28 -0.03 -0.20 37 1 0.12 0.18 -0.30 -0.14 0.40 0.41 0.07 -0.24 -0.23 38 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 39 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 40 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 8 -0.01 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.01 42 6 -0.04 -0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.03 -0.04 43 1 0.40 0.06 -0.14 -0.13 -0.06 -0.13 -0.19 -0.09 -0.23 44 1 0.18 -0.28 0.05 0.24 -0.01 0.19 0.42 -0.04 0.32 45 1 -0.05 0.24 0.11 -0.11 -0.22 0.26 -0.18 -0.34 0.46 46 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1545.3154 1548.2714 1617.2923 Red. masses -- 2.1879 2.1412 6.6812 Frc consts -- 3.0784 3.0241 10.2964 IR Inten -- 18.8186 19.1227 2.9090 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 -0.03 0.01 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.02 3 6 -0.04 0.02 -0.01 0.00 0.00 -0.00 -0.23 -0.19 0.09 4 6 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.29 0.17 -0.06 5 1 0.01 -0.01 -0.01 0.02 0.00 0.00 -0.27 -0.07 -0.03 6 6 0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.25 0.18 -0.07 7 6 -0.00 -0.00 0.00 -0.04 -0.02 -0.00 0.18 -0.21 0.07 8 6 0.01 0.00 0.00 0.14 0.01 0.02 -0.07 -0.04 -0.02 9 6 -0.00 -0.00 -0.00 -0.06 -0.09 -0.03 0.10 0.05 0.03 10 6 -0.01 0.00 0.00 -0.11 0.11 0.01 -0.05 -0.05 -0.02 11 6 0.00 0.00 0.00 0.10 -0.01 0.01 0.03 0.12 0.03 12 6 -0.00 -0.00 -0.00 -0.09 -0.09 -0.03 -0.06 -0.08 -0.02 13 6 -0.00 0.00 0.00 -0.08 0.09 0.01 0.00 0.04 0.01 14 1 0.02 -0.01 0.00 0.47 -0.22 0.01 0.06 0.00 0.01 15 1 0.02 0.01 0.00 0.39 0.15 0.08 0.13 0.01 0.02 16 1 0.01 -0.01 -0.00 0.12 -0.01 0.01 0.03 -0.21 -0.04 17 1 0.02 -0.01 0.00 0.42 -0.20 0.01 0.02 -0.10 -0.02 18 1 0.01 0.00 0.00 0.41 0.14 0.10 -0.18 -0.10 -0.07 19 1 0.03 -0.00 0.00 -0.01 0.01 -0.02 0.24 -0.06 0.09 20 6 0.14 -0.02 0.02 -0.01 -0.00 0.00 0.06 -0.03 0.06 21 6 -0.09 -0.03 0.08 0.00 0.00 -0.00 0.02 0.02 -0.05 22 6 -0.09 0.05 -0.10 0.01 -0.00 0.00 0.04 -0.04 0.08 23 6 0.10 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.06 -0.14 24 6 -0.12 -0.03 0.09 0.00 0.00 -0.00 0.02 -0.03 0.06 25 6 -0.06 0.05 -0.09 0.00 -0.00 0.00 -0.09 0.03 -0.07 26 1 0.39 -0.10 0.17 -0.02 0.01 -0.01 0.18 -0.04 0.11 27 1 0.45 0.03 -0.16 -0.02 -0.00 0.00 0.01 -0.03 0.08 28 1 0.12 -0.01 -0.01 -0.01 0.00 -0.01 -0.04 -0.09 0.23 29 1 0.39 -0.12 0.18 -0.02 0.01 -0.01 -0.12 0.01 0.00 30 1 0.48 0.02 -0.17 -0.02 -0.00 0.00 -0.10 0.01 0.01 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 32 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 33 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 36 1 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.01 -0.00 38 1 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 39 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 40 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 41 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 44 1 -0.00 0.00 -0.00 0.01 0.00 0.01 0.00 0.01 0.01 45 1 0.00 0.00 -0.00 -0.01 0.01 0.02 -0.00 0.00 0.00 46 1 -0.01 0.00 0.01 -0.03 0.01 0.02 0.22 0.16 -0.02 106 107 108 A A A Frequencies -- 1629.9587 1635.4253 1659.6043 Red. masses -- 4.9154 5.6256 5.3890 Frc consts -- 7.6941 8.8650 8.7451 IR Inten -- 2.6569 2.1724 22.4965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 3 6 0.03 0.02 0.00 -0.09 -0.09 0.06 0.03 0.00 0.00 4 6 -0.03 -0.03 0.01 0.10 0.07 -0.03 -0.00 -0.00 -0.00 5 1 0.09 0.03 0.02 -0.06 0.01 -0.01 0.01 0.01 0.01 6 6 -0.04 0.04 -0.02 -0.08 0.08 -0.03 -0.01 0.01 -0.00 7 6 0.03 -0.02 0.01 0.07 -0.12 0.03 0.02 -0.01 0.00 8 6 -0.01 -0.17 -0.04 -0.05 0.17 0.03 -0.11 0.00 -0.01 9 6 0.08 0.12 0.04 -0.01 -0.10 -0.02 0.16 0.03 0.03 10 6 0.04 -0.14 -0.03 -0.08 0.13 0.02 -0.16 0.04 -0.01 11 6 0.00 0.26 0.06 0.02 -0.22 -0.05 0.08 0.00 0.01 12 6 -0.04 -0.15 -0.04 0.00 0.12 0.03 -0.15 -0.04 -0.03 13 6 -0.08 0.13 0.02 0.11 -0.12 -0.01 0.16 -0.04 0.01 14 1 0.27 -0.07 0.02 -0.28 0.09 -0.01 -0.18 0.16 0.01 15 1 0.17 -0.06 0.01 -0.11 0.07 0.00 0.15 0.13 0.04 16 1 0.00 -0.39 -0.09 0.02 0.31 0.07 0.09 -0.01 0.01 17 1 -0.15 -0.05 -0.03 0.19 -0.01 0.02 0.15 -0.14 -0.02 18 1 -0.23 -0.04 -0.05 0.13 -0.02 0.01 -0.16 -0.14 -0.06 19 1 0.12 -0.03 0.04 0.06 0.01 0.01 0.02 -0.00 0.01 20 6 0.01 0.07 -0.14 0.05 0.08 -0.17 -0.16 0.02 -0.01 21 6 -0.08 -0.04 0.10 -0.11 -0.04 0.11 0.24 -0.00 -0.04 22 6 -0.02 0.06 -0.12 -0.01 0.06 -0.13 -0.22 0.05 -0.07 23 6 -0.02 -0.09 0.22 -0.04 -0.10 0.23 0.12 -0.01 0.00 24 6 0.05 0.05 -0.12 0.08 0.05 -0.13 -0.23 0.00 0.05 25 6 0.06 -0.05 0.10 0.03 -0.05 0.11 0.23 -0.05 0.07 26 1 -0.20 0.03 -0.05 -0.17 0.02 -0.01 -0.21 0.10 -0.21 27 1 -0.14 0.04 -0.05 -0.19 0.03 -0.02 0.23 0.05 -0.17 28 1 0.03 0.14 -0.32 0.02 0.15 -0.33 0.13 -0.02 0.01 29 1 0.15 0.00 -0.03 0.14 0.01 -0.05 0.19 -0.10 0.19 30 1 0.22 -0.01 -0.04 0.27 -0.00 -0.05 -0.28 -0.06 0.19 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 35 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.01 0.00 -0.00 -0.03 0.01 -0.00 0.01 0.00 -0.00 39 6 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 40 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 42 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 44 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 46 1 0.01 0.02 0.01 0.11 0.07 -0.02 0.01 0.01 -0.00 109 110 111 A A A Frequencies -- 1662.6242 1700.6837 1824.5559 Red. masses -- 5.6109 5.8818 11.0386 Frc consts -- 9.1385 10.0233 21.6510 IR Inten -- 0.4156 3.1047 132.0806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.03 0.01 -0.00 -0.00 0.01 2 6 -0.01 -0.01 0.01 0.02 0.04 -0.02 -0.02 -0.04 -0.04 3 6 0.06 0.07 -0.04 -0.20 -0.22 0.11 0.02 0.00 0.00 4 6 -0.10 -0.06 0.02 0.19 0.23 -0.09 -0.01 -0.00 -0.00 5 1 0.08 0.00 0.00 -0.49 -0.04 -0.04 0.03 0.01 -0.01 6 6 0.08 -0.05 0.02 0.17 -0.27 0.09 -0.00 0.00 -0.00 7 6 -0.03 0.07 -0.02 -0.18 0.27 -0.08 0.01 -0.01 -0.00 8 6 -0.14 -0.02 -0.02 0.03 -0.07 -0.00 -0.00 0.00 -0.00 9 6 0.23 0.06 0.04 0.02 0.03 0.01 0.00 -0.00 0.00 10 6 -0.22 0.05 -0.02 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 11 6 0.11 0.02 0.02 0.01 0.03 0.01 0.00 0.00 0.00 12 6 -0.23 -0.06 -0.04 -0.04 -0.03 -0.01 -0.00 -0.00 -0.00 13 6 0.23 -0.05 0.02 0.02 0.02 0.01 0.00 0.00 0.00 14 1 -0.24 0.22 0.02 0.01 0.03 0.01 0.00 -0.00 0.00 15 1 0.22 0.18 0.07 0.06 0.03 0.01 0.00 0.00 0.00 16 1 0.13 -0.03 0.01 0.02 -0.02 -0.00 0.00 -0.00 0.00 17 1 0.20 -0.20 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 18 1 -0.24 -0.19 -0.08 -0.00 0.01 0.03 -0.00 -0.00 -0.00 19 1 -0.03 0.00 0.00 -0.51 0.06 -0.10 0.01 -0.00 0.01 20 6 0.09 -0.02 0.03 0.05 0.03 -0.05 0.00 0.00 -0.00 21 6 -0.16 0.01 0.02 0.01 -0.01 0.02 -0.00 -0.00 0.00 22 6 0.16 -0.04 0.06 -0.03 0.01 -0.02 -0.00 0.00 -0.00 23 6 -0.08 0.02 -0.02 0.00 -0.01 0.03 -0.00 -0.00 0.00 24 6 0.15 -0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.00 25 6 -0.16 0.04 -0.06 0.01 -0.01 0.02 -0.00 0.00 -0.00 26 1 0.15 -0.07 0.14 -0.01 0.02 0.02 0.00 0.00 0.00 27 1 -0.14 -0.04 0.12 -0.02 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.09 0.00 0.02 0.01 0.01 -0.02 -0.00 0.00 -0.00 29 1 -0.15 0.07 -0.13 0.04 -0.01 0.02 0.01 0.00 0.00 30 1 0.17 0.04 -0.13 0.02 -0.01 0.02 0.02 -0.01 -0.01 31 6 0.00 -0.00 -0.00 0.00 0.01 0.01 0.26 0.36 0.60 32 8 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.16 -0.22 -0.39 33 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.05 34 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.11 -0.18 -0.04 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.08 0.10 37 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.11 0.10 38 1 0.02 -0.00 -0.00 -0.04 0.00 0.01 -0.14 -0.23 0.05 39 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.07 -0.11 40 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.04 0.07 41 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 42 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.03 44 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 45 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.02 46 1 -0.05 -0.04 -0.00 -0.08 -0.15 -0.04 -0.01 0.03 0.04 112 113 114 A A A Frequencies -- 1838.3543 3029.2629 3077.5151 Red. masses -- 11.0313 1.0824 1.0292 Frc consts -- 21.9652 5.8521 5.7430 IR Inten -- 161.4843 8.6702 27.1593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.01 -0.01 -0.01 -0.02 -0.08 -0.00 -0.00 -0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 1 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 25 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 29 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 1 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 31 6 0.05 0.06 0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 32 8 -0.03 -0.04 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 33 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 35 1 -0.02 -0.03 -0.01 -0.00 -0.00 0.01 0.02 0.10 -0.45 36 1 -0.01 -0.01 0.02 0.00 -0.01 -0.00 -0.31 0.43 0.31 37 1 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.57 -0.08 0.23 38 1 -0.07 -0.04 0.01 0.12 0.26 0.95 0.00 0.00 0.01 39 6 0.12 -0.30 0.68 -0.00 0.00 0.00 0.00 -0.00 0.00 40 8 -0.07 0.20 -0.43 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 8 -0.01 0.03 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 6 0.00 0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.01 43 1 -0.02 -0.07 -0.19 -0.00 0.00 -0.00 0.02 -0.07 0.02 44 1 -0.01 -0.14 -0.03 -0.00 -0.00 0.00 0.06 0.03 -0.06 45 1 0.04 -0.12 -0.05 0.00 -0.00 0.00 -0.08 0.00 -0.03 46 1 0.03 -0.18 -0.23 -0.03 0.04 -0.04 0.00 -0.00 -0.00 115 116 117 A A A Frequencies -- 3078.2918 3104.4597 3154.3945 Red. masses -- 1.0286 1.0847 1.1077 Frc consts -- 5.7426 6.1594 6.4939 IR Inten -- 35.3775 9.3139 15.0647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.04 0.05 -0.06 -0.00 0.00 -0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 34 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.08 0.05 0.01 35 1 0.00 0.01 -0.07 0.00 0.00 -0.00 -0.01 0.01 0.01 36 1 -0.05 0.06 0.05 -0.00 0.00 0.00 0.34 -0.49 -0.37 37 1 0.08 -0.01 0.03 0.00 0.00 -0.00 0.64 -0.08 0.28 38 1 -0.00 -0.00 -0.00 0.01 0.02 0.06 0.00 0.00 0.00 39 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 41 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 42 6 -0.00 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.11 0.45 -0.14 -0.00 0.01 -0.00 -0.00 0.00 -0.00 44 1 -0.39 -0.21 0.44 -0.01 -0.00 0.01 0.01 0.00 -0.01 45 1 0.56 -0.03 0.18 0.01 -0.00 0.01 0.01 -0.00 0.00 46 1 -0.01 0.02 -0.02 0.43 -0.62 0.65 0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3158.6465 3179.5678 3180.4653 Red. masses -- 1.1079 1.0847 1.1077 Frc consts -- 6.5126 6.4610 6.6015 IR Inten -- 13.1601 5.5637 15.9091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 15 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.04 -0.01 16 1 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.05 0.00 -0.01 17 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 0.03 0.05 0.01 18 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.00 19 1 -0.00 -0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 -0.00 20 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.03 0.02 -0.04 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 0.01 -0.01 0.03 -0.00 0.00 -0.00 25 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 26 1 -0.00 -0.00 0.00 -0.09 -0.04 0.12 0.00 0.00 -0.00 27 1 0.00 -0.00 0.00 -0.17 0.16 -0.34 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 0.52 -0.06 0.03 -0.01 0.00 -0.00 29 1 -0.00 -0.00 0.00 -0.36 -0.18 0.49 0.00 0.00 -0.00 30 1 0.00 -0.00 0.00 -0.14 0.13 -0.28 0.00 -0.00 0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 32 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 34 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 36 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 41 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 6 -0.09 -0.02 0.02 0.00 -0.00 0.00 0.03 -0.08 0.05 43 1 -0.03 0.07 -0.02 -0.00 0.01 -0.00 -0.20 0.80 -0.25 44 1 0.43 0.24 -0.50 0.00 0.00 -0.00 0.19 0.09 -0.20 45 1 0.66 -0.05 0.23 -0.00 0.00 -0.00 -0.37 0.01 -0.11 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 121 122 123 A A A Frequencies -- 3180.9006 3183.9692 3186.8951 Red. masses -- 1.0851 1.1075 1.0878 Frc consts -- 6.4685 6.6150 6.5091 IR Inten -- 8.5188 16.3971 16.0523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.03 -0.01 5 1 -0.02 0.05 -0.02 -0.00 0.00 -0.00 0.17 -0.35 0.17 6 6 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.00 10 6 0.02 0.04 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 11 6 -0.04 0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 12 6 0.02 -0.04 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.00 13 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 14 1 -0.07 -0.13 -0.04 0.00 0.00 0.00 -0.06 -0.10 -0.03 15 1 -0.24 0.42 0.06 0.00 -0.00 -0.00 -0.16 0.28 0.04 16 1 0.52 -0.01 0.06 -0.00 0.00 -0.00 0.13 -0.00 0.02 17 1 -0.29 -0.49 -0.15 0.00 0.00 0.00 0.08 0.14 0.04 18 1 -0.13 0.24 0.04 0.00 -0.00 -0.00 0.11 -0.19 -0.04 19 1 -0.06 -0.10 0.02 -0.00 -0.00 0.00 0.23 0.39 -0.08 20 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 24 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.03 25 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 26 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.13 0.06 -0.19 27 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.17 -0.16 0.34 28 1 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.09 0.01 -0.01 29 1 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.17 -0.08 0.23 30 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.10 0.10 -0.21 31 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 34 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.09 -0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 -0.03 -0.19 0.86 -0.00 -0.00 0.01 36 1 -0.00 0.00 0.00 -0.17 0.23 0.15 -0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.30 -0.04 0.11 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 39 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 43 1 -0.02 0.08 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 0.02 0.01 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.04 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3187.8353 3190.0504 3198.1056 Red. masses -- 1.0879 1.0884 1.0913 Frc consts -- 6.5138 6.5261 6.5762 IR Inten -- 13.8523 24.6856 18.5826 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 0.01 -0.01 0.01 0.01 -0.03 0.02 -0.00 0.01 -0.00 5 1 -0.07 0.15 -0.07 -0.19 0.39 -0.19 0.04 -0.08 0.04 6 6 0.01 0.02 -0.00 0.02 0.03 -0.01 0.01 0.01 -0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 10 6 0.01 0.02 0.01 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 11 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.02 0.03 0.00 0.02 -0.04 -0.01 0.00 -0.00 -0.00 13 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 14 1 0.07 0.12 0.04 -0.09 -0.16 -0.05 -0.02 -0.03 -0.01 15 1 0.18 -0.32 -0.05 -0.23 0.42 0.06 -0.02 0.04 0.01 16 1 -0.10 0.00 -0.01 -0.02 -0.00 -0.00 -0.06 0.00 -0.01 17 1 -0.12 -0.21 -0.07 0.24 0.41 0.13 0.02 0.04 0.01 18 1 -0.12 0.20 0.04 0.07 -0.13 -0.02 -0.04 0.08 0.01 19 1 -0.15 -0.26 0.05 -0.22 -0.36 0.08 -0.08 -0.13 0.03 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.01 -0.01 0.02 0.00 -0.00 0.01 -0.02 0.02 -0.05 22 6 0.02 0.01 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 23 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.00 -0.00 24 6 -0.02 0.02 -0.04 -0.01 0.00 -0.01 -0.01 0.01 -0.02 25 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.02 -0.01 0.02 26 1 0.12 0.06 -0.17 -0.00 -0.00 0.00 0.19 0.09 -0.27 27 1 0.22 -0.20 0.44 0.06 -0.05 0.12 0.11 -0.10 0.22 28 1 -0.17 0.02 -0.01 -0.08 0.01 -0.00 0.53 -0.06 0.03 29 1 -0.20 -0.10 0.27 -0.05 -0.02 0.07 -0.10 -0.05 0.13 30 1 -0.13 0.12 -0.26 -0.04 0.03 -0.07 0.27 -0.26 0.55 31 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 32 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 33 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 34 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 38 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 39 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 40 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 41 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 46 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 127 128 129 A A A Frequencies -- 3200.4553 3203.9132 3205.6731 Red. masses -- 1.0919 1.0925 1.0937 Frc consts -- 6.5897 6.6073 6.6219 IR Inten -- 7.8093 21.0179 22.8981 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 0.02 -0.04 0.02 -0.01 0.03 -0.01 0.01 -0.02 0.01 5 1 -0.21 0.43 -0.21 0.15 -0.30 0.15 -0.12 0.24 -0.11 6 6 -0.01 -0.02 0.00 0.02 0.04 -0.01 -0.01 -0.01 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.02 0.04 0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 10 6 0.01 0.01 0.00 -0.01 -0.02 -0.00 0.00 0.01 0.00 11 6 -0.04 0.00 -0.00 -0.04 0.00 -0.01 0.01 -0.00 0.00 12 6 -0.01 0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 13 6 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 0.01 0.01 0.00 14 1 0.11 0.19 0.06 0.15 0.27 0.08 -0.06 -0.11 -0.03 15 1 0.10 -0.19 -0.03 0.07 -0.13 -0.02 -0.01 0.02 0.00 16 1 0.44 -0.01 0.05 0.51 -0.01 0.06 -0.16 0.00 -0.02 17 1 -0.04 -0.07 -0.02 0.10 0.17 0.05 -0.05 -0.09 -0.03 18 1 0.25 -0.43 -0.08 0.10 -0.18 -0.03 0.01 -0.02 -0.00 19 1 0.16 0.26 -0.05 -0.24 -0.40 0.09 0.10 0.16 -0.03 20 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.03 22 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 0.03 23 6 -0.01 0.00 0.00 -0.01 0.00 -0.00 -0.04 0.00 -0.00 24 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.03 -0.01 0.04 26 1 -0.03 -0.02 0.05 0.14 0.06 -0.20 0.30 0.13 -0.40 27 1 0.06 -0.05 0.11 -0.04 0.04 -0.08 -0.01 0.01 -0.02 28 1 0.07 -0.01 0.00 0.10 -0.01 0.01 0.42 -0.05 0.02 29 1 -0.06 -0.03 0.08 0.11 0.05 -0.14 0.26 0.13 -0.35 30 1 0.08 -0.07 0.15 -0.08 0.08 -0.16 -0.17 0.16 -0.33 31 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 33 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 36 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 40 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 42 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 45 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 130 131 132 A A A Frequencies -- 3209.4560 3212.1288 3213.9345 Red. masses -- 1.0925 1.0966 1.0961 Frc consts -- 6.6302 6.6661 6.6709 IR Inten -- 37.3853 24.9493 14.2700 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 0.01 -0.01 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 5 1 -0.06 0.12 -0.06 0.05 -0.10 0.05 0.02 -0.05 0.02 6 6 -0.01 -0.02 0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.03 -0.05 -0.01 -0.00 0.00 0.00 -0.01 0.02 0.00 10 6 -0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.01 0.02 0.01 11 6 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.04 -0.00 0.00 12 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.01 13 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 -0.03 -0.05 -0.01 14 1 0.26 0.45 0.13 -0.05 -0.08 -0.02 0.32 0.55 0.16 15 1 -0.07 0.12 0.02 0.02 -0.04 -0.01 -0.21 0.37 0.06 16 1 0.18 -0.01 0.02 0.03 -0.00 0.00 -0.40 0.01 -0.05 17 1 0.18 0.31 0.10 -0.00 0.00 0.00 -0.15 -0.26 -0.08 18 1 -0.31 0.53 0.10 0.01 -0.02 -0.00 0.15 -0.27 -0.05 19 1 0.15 0.25 -0.05 -0.04 -0.06 0.01 -0.05 -0.08 0.02 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.00 -0.00 0.00 23 6 -0.01 0.00 -0.00 -0.04 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 -0.00 -0.02 0.02 -0.04 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 0.03 0.01 -0.04 0.00 0.00 -0.00 26 1 -0.02 -0.01 0.03 -0.37 -0.16 0.50 -0.03 -0.01 0.04 27 1 0.02 -0.02 0.05 0.20 -0.19 0.41 0.01 -0.01 0.03 28 1 0.08 -0.01 0.00 0.44 -0.05 0.02 0.03 -0.00 0.00 29 1 0.03 0.01 -0.04 0.16 0.08 -0.22 0.01 0.01 -0.02 30 1 -0.02 0.01 -0.03 -0.08 0.07 -0.15 -0.01 0.01 -0.01 31 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 32 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 33 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 34 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 40 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 41 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 42 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Molecular mass: 348.13616 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5112.675468 13823.432062 15850.989249 X 0.999998 0.001255 -0.001376 Y -0.001262 0.999987 -0.004903 Z 0.001370 0.004904 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01694 0.00627 0.00546 Rotational constants (GHZ): 0.35299 0.13056 0.11386 Zero-point vibrational energy 975961.9 (Joules/Mol) 233.26050 (Kcal/Mol) Warning -- explicit consideration of 35 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.58 44.11 53.09 70.31 75.66 (Kelvin) 93.31 104.54 128.32 148.56 181.93 191.44 203.94 219.20 223.29 286.67 297.09 311.45 326.53 339.32 363.49 375.87 473.72 497.44 523.82 576.07 600.24 602.35 613.37 668.37 731.97 753.05 777.14 829.72 873.41 892.51 912.28 913.61 1013.26 1021.43 1025.74 1032.58 1052.68 1099.54 1113.67 1125.65 1137.46 1211.53 1236.33 1236.98 1248.78 1267.38 1326.09 1342.61 1354.09 1359.66 1388.16 1395.14 1399.88 1411.74 1430.74 1435.35 1459.67 1460.68 1476.05 1486.21 1514.34 1528.14 1535.67 1562.47 1595.07 1610.68 1615.64 1698.10 1705.10 1707.37 1717.40 1717.76 1719.17 1755.83 1759.91 1760.53 1766.20 1835.18 1850.00 1875.26 1904.68 1911.53 1934.53 1953.82 1973.95 1978.15 1982.06 2005.44 2013.45 2139.80 2144.14 2146.11 2150.28 2175.60 2176.31 2191.56 2193.08 2223.36 2227.62 2326.92 2345.15 2353.01 2387.80 2392.15 2446.90 2625.13 2644.98 4358.43 4427.86 4428.98 4466.63 4538.47 4544.59 4574.69 4575.98 4576.61 4581.02 4585.23 4586.58 4589.77 4601.36 4604.74 4609.72 4612.25 4617.69 4621.54 4624.13 Zero-point correction= 0.371724 (Hartree/Particle) Thermal correction to Energy= 0.395037 Thermal correction to Enthalpy= 0.395981 Thermal correction to Gibbs Free Energy= 0.316900 Sum of electronic and zero-point Energies= -1150.901224 Sum of electronic and thermal Energies= -1150.877911 Sum of electronic and thermal Enthalpies= -1150.876966 Sum of electronic and thermal Free Energies= -1150.956048 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 247.890 88.050 166.441 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.436 Rotational 0.889 2.981 35.370 Vibrational 246.112 82.088 87.635 Vibration 1 0.593 1.985 6.387 Vibration 2 0.594 1.984 5.786 Vibration 3 0.594 1.982 5.419 Vibration 4 0.595 1.978 4.863 Vibration 5 0.596 1.977 4.718 Vibration 6 0.597 1.971 4.304 Vibration 7 0.599 1.967 4.080 Vibration 8 0.602 1.957 3.678 Vibration 9 0.605 1.947 3.392 Vibration 10 0.611 1.927 2.999 Vibration 11 0.613 1.920 2.901 Vibration 12 0.615 1.912 2.780 Vibration 13 0.619 1.900 2.643 Vibration 14 0.620 1.897 2.608 Vibration 15 0.637 1.841 2.140 Vibration 16 0.641 1.831 2.074 Vibration 17 0.645 1.816 1.988 Vibration 18 0.651 1.800 1.903 Vibration 19 0.655 1.786 1.834 Vibration 20 0.664 1.758 1.712 Vibration 21 0.669 1.744 1.653 Vibration 22 0.712 1.617 1.264 Vibration 23 0.724 1.584 1.186 Vibration 24 0.738 1.546 1.105 Vibration 25 0.766 1.469 0.961 Vibration 26 0.780 1.433 0.902 Vibration 27 0.782 1.430 0.897 Vibration 28 0.788 1.413 0.871 Vibration 29 0.822 1.329 0.753 Vibration 30 0.864 1.231 0.637 Vibration 31 0.878 1.198 0.602 Vibration 32 0.895 1.161 0.565 Vibration 33 0.933 1.082 0.492 Vibration 34 0.966 1.017 0.438 Vibration 35 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.172312-145 -145.763684 -335.633286 Total V=0 0.164992D+26 25.217462 58.065352 Vib (Bot) 0.563291-161 -161.249267 -371.290159 Vib (Bot) 1 0.914542D+01 0.961204 2.213254 Vib (Bot) 2 0.675250D+01 0.829464 1.909912 Vib (Bot) 3 0.560816D+01 0.748820 1.724222 Vib (Bot) 4 0.423042D+01 0.626384 1.442301 Vib (Bot) 5 0.392994D+01 0.594386 1.368625 Vib (Bot) 6 0.318223D+01 0.502731 1.157581 Vib (Bot) 7 0.283751D+01 0.452937 1.042927 Vib (Bot) 8 0.230568D+01 0.362799 0.835376 Vib (Bot) 9 0.198637D+01 0.298060 0.686308 Vib (Bot) 10 0.161363D+01 0.207804 0.478487 Vib (Bot) 11 0.153093D+01 0.184955 0.425876 Vib (Bot) 12 0.143383D+01 0.156496 0.360346 Vib (Bot) 13 0.133002D+01 0.123859 0.285195 Vib (Bot) 14 0.130458D+01 0.115470 0.265880 Vib (Bot) 15 0.100103D+01 0.000447 0.001028 Vib (Bot) 16 0.963204D+00 -0.016282 -0.037490 Vib (Bot) 17 0.915115D+00 -0.038524 -0.088705 Vib (Bot) 18 0.868995D+00 -0.060983 -0.140418 Vib (Bot) 19 0.832976D+00 -0.079368 -0.182751 Vib (Bot) 20 0.771558D+00 -0.112631 -0.259343 Vib (Bot) 21 0.743032D+00 -0.128993 -0.297016 Vib (Bot) 22 0.567744D+00 -0.245847 -0.566084 Vib (Bot) 23 0.535109D+00 -0.271558 -0.625285 Vib (Bot) 24 0.502069D+00 -0.299237 -0.689019 Vib (Bot) 25 0.445029D+00 -0.351612 -0.809616 Vib (Bot) 26 0.421790D+00 -0.374904 -0.863247 Vib (Bot) 27 0.419841D+00 -0.376915 -0.867879 Vib (Bot) 28 0.409885D+00 -0.387338 -0.891880 Vib (Bot) 29 0.364764D+00 -0.437988 -1.008505 Vib (Bot) 30 0.320537D+00 -0.494122 -1.137757 Vib (Bot) 31 0.307438D+00 -0.512242 -1.179482 Vib (Bot) 32 0.293284D+00 -0.532711 -1.226612 Vib (Bot) 33 0.265115D+00 -0.576565 -1.327590 Vib (Bot) 34 0.244191D+00 -0.612271 -1.409806 Vib (Bot) 35 0.235667D+00 -0.627702 -1.445337 Vib (V=0) 0.539360D+10 9.731878 22.408478 Vib (V=0) 1 0.965908D+01 0.984936 2.267899 Vib (V=0) 2 0.727098D+01 0.861593 1.983891 Vib (V=0) 3 0.613040D+01 0.787489 1.813260 Vib (V=0) 4 0.475987D+01 0.677595 1.560220 Vib (V=0) 5 0.446162D+01 0.649493 1.495513 Vib (V=0) 6 0.372127D+01 0.570691 1.314065 Vib (V=0) 7 0.338123D+01 0.529074 1.218239 Vib (V=0) 8 0.285927D+01 0.456256 1.050567 Vib (V=0) 9 0.254833D+01 0.406256 0.935438 Vib (V=0) 10 0.218932D+01 0.340309 0.783591 Vib (V=0) 11 0.211051D+01 0.324388 0.746930 Vib (V=0) 12 0.201850D+01 0.305030 0.702357 Vib (V=0) 13 0.192090D+01 0.283505 0.652794 Vib (V=0) 14 0.189711D+01 0.278093 0.640333 Vib (V=0) 15 0.161895D+01 0.209235 0.481780 Vib (V=0) 16 0.158525D+01 0.200097 0.460741 Vib (V=0) 17 0.154280D+01 0.188310 0.433600 Vib (V=0) 18 0.150257D+01 0.176836 0.407179 Vib (V=0) 19 0.147152D+01 0.167766 0.386295 Vib (V=0) 20 0.141940D+01 0.152106 0.350236 Vib (V=0) 21 0.139560D+01 0.144760 0.333323 Vib (V=0) 22 0.125653D+01 0.099172 0.228352 Vib (V=0) 23 0.123235D+01 0.090735 0.208926 Vib (V=0) 24 0.120857D+01 0.082272 0.189439 Vib (V=0) 25 0.116937D+01 0.067950 0.156462 Vib (V=0) 26 0.115415D+01 0.062261 0.143361 Vib (V=0) 27 0.115289D+01 0.061788 0.142273 Vib (V=0) 28 0.114653D+01 0.059387 0.136743 Vib (V=0) 29 0.111891D+01 0.048796 0.112357 Vib (V=0) 30 0.109392D+01 0.038987 0.089770 Vib (V=0) 31 0.108696D+01 0.036212 0.083382 Vib (V=0) 32 0.107967D+01 0.033290 0.076654 Vib (V=0) 33 0.106594D+01 0.027732 0.063855 Vib (V=0) 34 0.105644D+01 0.023846 0.054908 Vib (V=0) 35 0.105276D+01 0.022328 0.051411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255316D+09 8.407078 19.358012 Rotational 0.119814D+08 7.078506 16.298862 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000100 0.000005040 0.000001269 2 6 -0.000002732 -0.000004846 -0.000002846 3 6 0.000002987 0.000000202 -0.000000302 4 6 -0.000000388 0.000005357 -0.000001280 5 1 -0.000000104 -0.000001168 -0.000000027 6 6 0.000000485 -0.000003397 0.000002542 7 6 0.000000623 0.000001951 -0.000009688 8 6 0.000004112 0.000001499 0.000011985 9 6 -0.000001648 0.000000850 -0.000001955 10 6 0.000001461 -0.000001182 -0.000000874 11 6 0.000001855 0.000001386 0.000000384 12 6 -0.000002753 -0.000002041 0.000001983 13 6 -0.000003514 -0.000002910 -0.000003661 14 1 -0.000001071 0.000002218 -0.000001003 15 1 0.000000557 0.000000487 -0.000000406 16 1 -0.000000913 0.000000800 0.000000118 17 1 -0.000001375 0.000000697 -0.000000275 18 1 -0.000001563 0.000002263 0.000001892 19 1 0.000000174 -0.000001859 -0.000002135 20 6 -0.000006451 0.000003758 0.000001784 21 6 0.000004062 -0.000000096 -0.000009331 22 6 0.000002411 -0.000001901 0.000007573 23 6 -0.000003264 0.000002486 -0.000000246 24 6 0.000001741 -0.000001392 -0.000002136 25 6 0.000000963 -0.000005448 0.000000628 26 1 0.000000561 0.000000714 -0.000000258 27 1 0.000000356 0.000000167 -0.000000141 28 1 0.000000983 -0.000000616 -0.000000139 29 1 0.000000113 -0.000000420 -0.000000888 30 1 -0.000000321 0.000000131 0.000000008 31 6 0.000002688 0.000007314 0.000006701 32 8 0.000000306 -0.000004146 0.000001261 33 8 -0.000001021 -0.000004391 -0.000011007 34 6 0.000003236 0.000001974 0.000009047 35 1 0.000000747 -0.000000281 0.000001234 36 1 -0.000001828 0.000001502 -0.000002019 37 1 -0.000000113 -0.000002679 -0.000002660 38 1 -0.000000436 -0.000000017 0.000001076 39 6 0.000004424 -0.000001158 0.000006300 40 8 -0.000001298 0.000001515 -0.000000032 41 8 -0.000003683 -0.000003489 -0.000000403 42 6 -0.000000855 -0.000000109 -0.000000777 43 1 -0.000000184 -0.000000229 0.000000193 44 1 -0.000000362 -0.000000220 -0.000000088 45 1 0.000000673 0.000000845 -0.000000281 46 1 0.000000255 0.000000836 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011985 RMS 0.000003021 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007248 RMS 0.000001751 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 --- 0.00119 0.00257 0.00273 0.00525 0.00676 Eigenvalues --- 0.00714 0.01044 0.01196 0.01394 0.01618 Eigenvalues --- 0.01648 0.01697 0.01748 0.01770 0.01794 Eigenvalues --- 0.01803 0.01830 0.02149 0.02301 0.02320 Eigenvalues --- 0.02338 0.02379 0.02406 0.02464 0.02526 Eigenvalues --- 0.02564 0.02609 0.02662 0.02678 0.02719 Eigenvalues --- 0.02738 0.02809 0.02812 0.03974 0.04336 Eigenvalues --- 0.04605 0.04997 0.05217 0.05411 0.05997 Eigenvalues --- 0.06240 0.08622 0.08665 0.08866 0.08879 Eigenvalues --- 0.11067 0.11081 0.11253 0.11763 0.11829 Eigenvalues --- 0.12096 0.12231 0.12310 0.12507 0.12520 Eigenvalues --- 0.12701 0.13120 0.13146 0.13181 0.13330 Eigenvalues --- 0.14560 0.16642 0.17813 0.17883 0.18514 Eigenvalues --- 0.18764 0.18772 0.18960 0.19002 0.19260 Eigenvalues --- 0.19359 0.19382 0.19465 0.19563 0.19673 Eigenvalues --- 0.19828 0.20106 0.20157 0.21839 0.22612 Eigenvalues --- 0.23160 0.25028 0.25118 0.25578 0.28313 Eigenvalues --- 0.28588 0.29284 0.31652 0.32266 0.32642 Eigenvalues --- 0.33260 0.33824 0.33851 0.34199 0.34410 Eigenvalues --- 0.34472 0.34628 0.34656 0.34813 0.34852 Eigenvalues --- 0.35316 0.35548 0.35836 0.35876 0.35984 Eigenvalues --- 0.35995 0.36145 0.36166 0.36226 0.36247 Eigenvalues --- 0.36601 0.36859 0.36977 0.37444 0.37589 Eigenvalues --- 0.38470 0.41880 0.42082 0.42360 0.43357 Eigenvalues --- 0.45190 0.45473 0.46637 0.46830 0.47088 Eigenvalues --- 0.47112 0.51166 0.51208 0.54075 0.54666 Eigenvalues --- 0.88429 0.89828 Angle between quadratic step and forces= 64.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053733 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95538 -0.00000 0.00000 -0.00002 -0.00002 2.95536 R2 2.87930 0.00000 0.00000 0.00001 0.00001 2.87931 R3 2.91146 0.00000 0.00000 0.00001 0.00001 2.91147 R4 2.06500 0.00000 0.00000 0.00000 0.00000 2.06500 R5 2.88793 -0.00000 0.00000 0.00001 0.00001 2.88794 R6 2.88310 -0.00000 0.00000 -0.00000 -0.00000 2.88310 R7 2.07727 0.00000 0.00000 0.00000 0.00000 2.07727 R8 2.55666 -0.00000 0.00000 -0.00001 -0.00001 2.55665 R9 2.79184 -0.00000 0.00000 0.00000 0.00000 2.79184 R10 2.05296 -0.00000 0.00000 0.00000 0.00000 2.05296 R11 2.73974 -0.00000 0.00000 0.00000 0.00000 2.73974 R12 2.55871 0.00000 0.00000 -0.00000 -0.00000 2.55871 R13 2.05291 0.00000 0.00000 0.00000 0.00000 2.05291 R14 2.78826 -0.00001 0.00000 -0.00003 -0.00003 2.78822 R15 2.66415 0.00000 0.00000 -0.00000 -0.00000 2.66414 R16 2.66212 0.00001 0.00000 0.00001 0.00001 2.66214 R17 2.62911 -0.00000 0.00000 0.00001 0.00001 2.62911 R18 2.05194 0.00000 0.00000 0.00001 0.00001 2.05194 R19 2.64076 -0.00000 0.00000 -0.00001 -0.00001 2.64075 R20 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 R21 2.63579 0.00000 0.00000 0.00001 0.00001 2.63580 R22 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R23 2.63497 -0.00000 0.00000 -0.00001 -0.00001 2.63496 R24 2.05394 -0.00000 0.00000 -0.00000 -0.00000 2.05394 R25 2.05147 -0.00000 0.00000 0.00000 0.00000 2.05147 R26 2.66002 -0.00001 0.00000 -0.00002 -0.00002 2.66000 R27 2.65857 0.00000 0.00000 0.00001 0.00001 2.65858 R28 2.63412 0.00001 0.00000 0.00002 0.00002 2.63414 R29 2.05317 0.00000 0.00000 0.00000 0.00000 2.05317 R30 2.63787 -0.00000 0.00000 -0.00001 -0.00001 2.63787 R31 2.05419 -0.00000 0.00000 -0.00000 -0.00000 2.05419 R32 2.63896 0.00000 0.00000 0.00001 0.00001 2.63897 R33 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R34 2.63234 -0.00000 0.00000 -0.00000 -0.00000 2.63234 R35 2.05397 -0.00000 0.00000 -0.00000 -0.00000 2.05397 R36 2.05213 -0.00000 0.00000 -0.00000 -0.00000 2.05213 R37 2.28774 0.00000 0.00000 0.00001 0.00001 2.28775 R38 2.55611 -0.00000 0.00000 -0.00001 -0.00001 2.55609 R39 2.71896 0.00000 0.00000 0.00000 0.00000 2.71896 R40 2.06029 -0.00000 0.00000 -0.00000 -0.00000 2.06028 R41 2.06535 0.00000 0.00000 0.00002 0.00002 2.06537 R42 2.06548 -0.00000 0.00000 -0.00002 -0.00002 2.06546 R43 2.28128 -0.00000 0.00000 -0.00000 -0.00000 2.28127 R44 2.56022 0.00001 0.00000 0.00001 0.00001 2.56022 R45 2.71801 0.00000 0.00000 -0.00000 -0.00000 2.71801 R46 2.06090 0.00000 0.00000 -0.00000 -0.00000 2.06090 R47 2.06510 -0.00000 0.00000 0.00000 0.00000 2.06510 R48 2.06490 -0.00000 0.00000 -0.00000 -0.00000 2.06490 A1 1.93500 0.00000 0.00000 -0.00002 -0.00002 1.93498 A2 1.95332 -0.00001 0.00000 -0.00005 -0.00005 1.95327 A3 1.85841 0.00000 0.00000 0.00004 0.00004 1.85845 A4 1.92281 0.00000 0.00000 0.00002 0.00002 1.92283 A5 1.92415 -0.00000 0.00000 -0.00000 -0.00000 1.92414 A6 1.86795 0.00000 0.00000 0.00001 0.00001 1.86797 A7 1.96099 -0.00000 0.00000 -0.00002 -0.00002 1.96097 A8 1.90087 0.00000 0.00000 0.00004 0.00004 1.90091 A9 1.84815 0.00000 0.00000 0.00002 0.00002 1.84818 A10 1.98444 -0.00000 0.00000 -0.00004 -0.00004 1.98439 A11 1.88868 0.00000 0.00000 0.00001 0.00001 1.88869 A12 1.87365 -0.00000 0.00000 -0.00001 -0.00001 1.87364 A13 2.03817 0.00000 0.00000 0.00003 0.00003 2.03820 A14 2.11596 -0.00001 0.00000 -0.00004 -0.00004 2.11592 A15 2.12310 0.00001 0.00000 0.00002 0.00002 2.12312 A16 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A17 2.14081 -0.00000 0.00000 -0.00002 -0.00002 2.14079 A18 2.05448 0.00000 0.00000 0.00002 0.00002 2.05450 A19 2.14154 0.00000 0.00000 -0.00001 -0.00001 2.14153 A20 2.04680 0.00000 0.00000 0.00003 0.00003 2.04684 A21 2.09472 -0.00000 0.00000 -0.00002 -0.00002 2.09469 A22 2.04585 -0.00000 0.00000 0.00000 0.00000 2.04585 A23 2.07970 0.00001 0.00000 0.00002 0.00002 2.07972 A24 2.15532 -0.00000 0.00000 -0.00002 -0.00002 2.15530 A25 2.11180 -0.00000 0.00000 -0.00002 -0.00002 2.11178 A26 2.11902 0.00000 0.00000 0.00001 0.00001 2.11903 A27 2.05236 -0.00000 0.00000 0.00001 0.00001 2.05237 A28 2.11598 0.00000 0.00000 -0.00000 -0.00000 2.11598 A29 2.08514 -0.00000 0.00000 -0.00002 -0.00002 2.08512 A30 2.08169 0.00000 0.00000 0.00003 0.00003 2.08171 A31 2.10079 -0.00000 0.00000 -0.00001 -0.00001 2.10078 A32 2.08638 0.00000 0.00000 0.00001 0.00001 2.08639 A33 2.09593 -0.00000 0.00000 -0.00000 -0.00000 2.09593 A34 2.08128 0.00000 0.00000 0.00001 0.00001 2.08129 A35 2.10050 -0.00000 0.00000 -0.00000 -0.00000 2.10049 A36 2.10137 -0.00000 0.00000 -0.00001 -0.00001 2.10136 A37 2.10243 0.00000 0.00000 -0.00000 -0.00000 2.10243 A38 2.09636 -0.00000 0.00000 -0.00001 -0.00001 2.09635 A39 2.08440 0.00000 0.00000 0.00001 0.00001 2.08441 A40 2.11332 -0.00000 0.00000 -0.00001 -0.00001 2.11331 A41 2.09662 0.00000 0.00000 -0.00000 -0.00000 2.09662 A42 2.07307 -0.00000 0.00000 0.00001 0.00001 2.07309 A43 2.12160 -0.00000 0.00000 -0.00001 -0.00001 2.12159 A44 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A45 2.06007 0.00000 0.00000 0.00001 0.00001 2.06009 A46 2.11004 0.00000 0.00000 -0.00000 -0.00000 2.11004 A47 2.09338 0.00000 0.00000 0.00000 0.00000 2.09339 A48 2.07955 -0.00000 0.00000 0.00000 0.00000 2.07955 A49 2.10064 -0.00000 0.00000 -0.00001 -0.00001 2.10064 A50 2.08667 -0.00000 0.00000 -0.00000 -0.00000 2.08666 A51 2.09586 0.00000 0.00000 0.00001 0.00001 2.09587 A52 2.08396 0.00000 0.00000 0.00001 0.00001 2.08396 A53 2.09941 0.00000 0.00000 0.00000 0.00000 2.09942 A54 2.09979 -0.00000 0.00000 -0.00001 -0.00001 2.09978 A55 2.09997 -0.00000 0.00000 -0.00000 -0.00000 2.09997 A56 2.09601 -0.00000 0.00000 -0.00000 -0.00000 2.09600 A57 2.08712 0.00000 0.00000 0.00001 0.00001 2.08712 A58 2.11159 -0.00000 0.00000 -0.00001 -0.00001 2.11158 A59 2.07818 0.00000 0.00000 -0.00001 -0.00001 2.07817 A60 2.09295 0.00000 0.00000 0.00002 0.00002 2.09296 A61 2.18887 0.00000 0.00000 -0.00000 -0.00000 2.18887 A62 1.93811 -0.00000 0.00000 0.00000 0.00000 1.93811 A63 2.15575 0.00000 0.00000 0.00000 0.00000 2.15575 A64 2.00890 0.00000 0.00000 0.00000 0.00000 2.00891 A65 1.84175 -0.00000 0.00000 -0.00000 -0.00000 1.84175 A66 1.92689 -0.00000 0.00000 -0.00004 -0.00004 1.92685 A67 1.92607 0.00000 0.00000 0.00004 0.00004 1.92611 A68 1.93238 -0.00000 0.00000 -0.00006 -0.00006 1.93232 A69 1.93302 0.00000 0.00000 0.00006 0.00006 1.93308 A70 1.90341 -0.00000 0.00000 0.00000 0.00000 1.90341 A71 2.19938 -0.00000 0.00000 -0.00000 -0.00000 2.19938 A72 1.92073 0.00000 0.00000 0.00000 0.00000 1.92073 A73 2.16291 -0.00000 0.00000 -0.00000 -0.00000 2.16291 A74 2.00562 0.00000 0.00000 -0.00000 -0.00000 2.00561 A75 1.84248 0.00000 0.00000 0.00000 0.00000 1.84249 A76 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A77 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A78 1.93299 -0.00000 0.00000 -0.00000 -0.00000 1.93299 A79 1.93188 0.00000 0.00000 0.00000 0.00000 1.93188 A80 1.91017 -0.00000 0.00000 -0.00000 -0.00000 1.91017 D1 -0.83430 -0.00000 0.00000 -0.00004 -0.00004 -0.83433 D2 -3.04899 0.00000 0.00000 0.00000 0.00000 -3.04899 D3 1.22407 0.00000 0.00000 -0.00002 -0.00002 1.22405 D4 1.32020 -0.00000 0.00000 -0.00006 -0.00006 1.32013 D5 -0.89450 0.00000 0.00000 -0.00002 -0.00002 -0.89453 D6 -2.90462 0.00000 0.00000 -0.00005 -0.00005 -2.90467 D7 -2.92750 -0.00000 0.00000 -0.00005 -0.00005 -2.92754 D8 1.14099 0.00000 0.00000 -0.00001 -0.00001 1.14098 D9 -0.86913 0.00000 0.00000 -0.00003 -0.00003 -0.86916 D10 0.61274 0.00000 0.00000 0.00011 0.00011 0.61285 D11 -2.59945 0.00000 0.00000 0.00015 0.00015 -2.59930 D12 -1.55919 0.00000 0.00000 0.00018 0.00018 -1.55901 D13 1.51181 0.00000 0.00000 0.00021 0.00021 1.51202 D14 2.66623 0.00000 0.00000 0.00015 0.00015 2.66638 D15 -0.54596 0.00000 0.00000 0.00019 0.00019 -0.54577 D16 -1.39548 -0.00000 0.00000 0.00004 0.00004 -1.39545 D17 1.76501 -0.00000 0.00000 0.00003 0.00003 1.76504 D18 0.76587 -0.00000 0.00000 -0.00001 -0.00001 0.76585 D19 -2.35683 -0.00000 0.00000 -0.00002 -0.00002 -2.35685 D20 2.85798 0.00000 0.00000 0.00000 0.00000 2.85798 D21 -0.26471 0.00000 0.00000 -0.00001 -0.00001 -0.26472 D22 0.56407 -0.00000 0.00000 -0.00002 -0.00002 0.56405 D23 -2.69273 0.00000 0.00000 0.00005 0.00005 -2.69269 D24 2.73320 0.00000 0.00000 -0.00002 -0.00002 2.73318 D25 -0.52360 0.00000 0.00000 0.00005 0.00005 -0.52355 D26 -1.47015 -0.00000 0.00000 -0.00004 -0.00004 -1.47020 D27 1.55623 0.00000 0.00000 0.00002 0.00002 1.55626 D28 1.24059 -0.00000 0.00000 -0.00003 -0.00003 1.24056 D29 -1.86964 -0.00000 0.00000 -0.00005 -0.00005 -1.86969 D30 -0.96064 0.00000 0.00000 -0.00001 -0.00001 -0.96065 D31 2.21232 -0.00000 0.00000 -0.00003 -0.00003 2.21229 D32 -3.04903 0.00000 0.00000 0.00001 0.00001 -3.04902 D33 0.12393 0.00000 0.00000 -0.00001 -0.00001 0.12392 D34 3.03166 0.00000 0.00000 0.00008 0.00008 3.03174 D35 -0.03373 -0.00000 0.00000 0.00004 0.00004 -0.03369 D36 0.00578 0.00000 0.00000 0.00002 0.00002 0.00580 D37 -3.05960 -0.00000 0.00000 -0.00003 -0.00003 -3.05963 D38 -0.62153 -0.00000 0.00000 -0.00028 -0.00028 -0.62181 D39 2.55371 -0.00000 0.00000 -0.00031 -0.00031 2.55339 D40 2.39922 -0.00000 0.00000 -0.00021 -0.00021 2.39901 D41 -0.70873 -0.00000 0.00000 -0.00024 -0.00024 -0.70897 D42 -0.23275 0.00000 0.00000 0.00003 0.00003 -0.23273 D43 2.92581 0.00000 0.00000 -0.00000 -0.00000 2.92581 D44 2.98377 -0.00000 0.00000 -0.00001 -0.00001 2.98375 D45 -0.14086 0.00000 0.00000 -0.00004 -0.00004 -0.14090 D46 -0.09433 -0.00000 0.00000 -0.00010 -0.00010 -0.09443 D47 3.12120 -0.00000 0.00000 -0.00014 -0.00014 3.12106 D48 3.02985 -0.00000 0.00000 -0.00007 -0.00007 3.02978 D49 -0.03782 -0.00000 0.00000 -0.00011 -0.00011 -0.03793 D50 2.76271 -0.00000 0.00000 -0.00041 -0.00041 2.76230 D51 -0.37344 -0.00000 0.00000 -0.00040 -0.00040 -0.37384 D52 -0.45417 -0.00000 0.00000 -0.00036 -0.00036 -0.45454 D53 2.69287 -0.00000 0.00000 -0.00036 -0.00036 2.69251 D54 3.12557 -0.00000 0.00000 -0.00006 -0.00006 3.12552 D55 -0.04577 -0.00000 0.00000 -0.00010 -0.00010 -0.04586 D56 -0.02126 -0.00000 0.00000 -0.00006 -0.00006 -0.02132 D57 3.09058 -0.00000 0.00000 -0.00010 -0.00010 3.09048 D58 -3.12427 0.00000 0.00000 0.00005 0.00005 -3.12422 D59 -0.00300 0.00000 0.00000 0.00008 0.00008 -0.00292 D60 0.02259 0.00000 0.00000 0.00006 0.00006 0.02265 D61 -3.13933 0.00000 0.00000 0.00008 0.00008 -3.13924 D62 0.00789 0.00000 0.00000 0.00003 0.00003 0.00792 D63 3.13562 -0.00000 0.00000 -0.00002 -0.00002 3.13561 D64 -3.10401 0.00000 0.00000 0.00006 0.00006 -3.10394 D65 0.02372 0.00000 0.00000 0.00002 0.00002 0.02375 D66 0.00483 0.00000 0.00000 0.00002 0.00002 0.00485 D67 3.13627 -0.00000 0.00000 -0.00002 -0.00002 3.13626 D68 -3.12282 0.00000 0.00000 0.00006 0.00006 -3.12276 D69 0.00862 0.00000 0.00000 0.00003 0.00003 0.00864 D70 -0.00348 -0.00000 0.00000 -0.00002 -0.00002 -0.00350 D71 3.13866 -0.00000 0.00000 -0.00002 -0.00002 3.13865 D72 -3.13491 0.00000 0.00000 0.00001 0.00001 -3.13490 D73 0.00723 0.00000 0.00000 0.00002 0.00002 0.00725 D74 -0.01062 -0.00000 0.00000 -0.00001 -0.00001 -0.01064 D75 -3.13216 -0.00000 0.00000 -0.00004 -0.00004 -3.13220 D76 3.13042 -0.00000 0.00000 -0.00002 -0.00002 3.13040 D77 0.00889 -0.00000 0.00000 -0.00005 -0.00005 0.00884 D78 -3.09439 -0.00000 0.00000 -0.00003 -0.00003 -3.09443 D79 0.02516 -0.00000 0.00000 -0.00001 -0.00001 0.02515 D80 0.01432 0.00000 0.00000 -0.00001 -0.00001 0.01431 D81 3.13387 0.00000 0.00000 0.00002 0.00002 3.13389 D82 3.09636 0.00000 0.00000 0.00003 0.00003 3.09639 D83 -0.07829 0.00000 0.00000 0.00006 0.00006 -0.07823 D84 -0.01276 -0.00000 0.00000 0.00000 0.00000 -0.01275 D85 3.09578 0.00000 0.00000 0.00003 0.00003 3.09581 D86 -0.00702 -0.00000 0.00000 0.00000 0.00000 -0.00701 D87 3.12912 0.00000 0.00000 0.00001 0.00001 3.12913 D88 -3.12674 -0.00000 0.00000 -0.00002 -0.00002 -3.12676 D89 0.00939 0.00000 0.00000 -0.00001 -0.00001 0.00938 D90 -0.00225 0.00000 0.00000 0.00000 0.00000 -0.00224 D91 -3.13561 -0.00000 0.00000 -0.00000 -0.00000 -3.13561 D92 -3.13835 -0.00000 0.00000 -0.00001 -0.00001 -3.13836 D93 0.01147 -0.00000 0.00000 -0.00001 -0.00001 0.01146 D94 0.00381 -0.00000 0.00000 -0.00001 -0.00001 0.00381 D95 -3.12362 -0.00000 0.00000 -0.00001 -0.00001 -3.12363 D96 3.13717 -0.00000 0.00000 -0.00000 -0.00000 3.13717 D97 0.00974 -0.00000 0.00000 -0.00001 -0.00001 0.00973 D98 0.00386 0.00000 0.00000 0.00000 0.00000 0.00387 D99 -3.10439 -0.00000 0.00000 -0.00003 -0.00003 -3.10442 D100 3.13137 0.00000 0.00000 0.00001 0.00001 3.13138 D101 0.02311 -0.00000 0.00000 -0.00002 -0.00002 0.02309 D102 3.10998 0.00000 0.00000 0.00018 0.00018 3.11016 D103 -0.00095 0.00000 0.00000 0.00016 0.00016 -0.00079 D104 -3.13474 -0.00000 0.00000 -0.00190 -0.00190 -3.13664 D105 -1.04605 -0.00001 0.00000 -0.00200 -0.00200 -1.04805 D106 1.05943 -0.00001 0.00000 -0.00199 -0.00199 1.05744 D107 -3.03996 -0.00000 0.00000 0.00002 0.00002 -3.03994 D108 0.12005 -0.00000 0.00000 0.00002 0.00002 0.12007 D109 -3.10668 -0.00000 0.00000 -0.00019 -0.00019 -3.10687 D110 -1.01490 -0.00000 0.00000 -0.00020 -0.00020 -1.01510 D111 1.09420 -0.00000 0.00000 -0.00020 -0.00020 1.09400 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003949 0.001800 NO RMS Displacement 0.000537 0.001200 YES Predicted change in Energy=-2.101229D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5639 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5237 -DE/DX = 0.0 ! ! R3 R(1,39) 1.5407 -DE/DX = 0.0 ! ! R4 R(1,46) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5282 -DE/DX = 0.0 ! ! R6 R(2,31) 1.5257 -DE/DX = 0.0 ! ! R7 R(2,38) 1.0992 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3529 -DE/DX = 0.0 ! ! R9 R(3,20) 1.4774 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0864 -DE/DX = 0.0 ! ! R11 R(4,6) 1.4498 -DE/DX = 0.0 ! ! R12 R(6,7) 1.354 -DE/DX = 0.0 ! ! R13 R(6,19) 1.0864 -DE/DX = 0.0 ! ! R14 R(7,8) 1.4755 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4098 -DE/DX = 0.0 ! ! R16 R(8,13) 1.4087 -DE/DX = 0.0 ! ! R17 R(9,10) 1.3913 -DE/DX = 0.0 ! ! R18 R(9,18) 1.0858 -DE/DX = 0.0 ! ! R19 R(10,11) 1.3974 -DE/DX = 0.0 ! ! R20 R(10,17) 1.087 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3948 -DE/DX = 0.0 ! ! R22 R(11,16) 1.0865 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R24 R(12,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(13,14) 1.0856 -DE/DX = 0.0 ! ! R26 R(20,21) 1.4076 -DE/DX = 0.0 ! ! R27 R(20,25) 1.4069 -DE/DX = 0.0 ! ! R28 R(21,22) 1.3939 -DE/DX = 0.0 ! ! R29 R(21,30) 1.0865 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3959 -DE/DX = 0.0 ! ! R31 R(22,29) 1.087 -DE/DX = 0.0 ! ! R32 R(23,24) 1.3965 -DE/DX = 0.0 ! ! R33 R(23,28) 1.0866 -DE/DX = 0.0 ! ! R34 R(24,25) 1.393 -DE/DX = 0.0 ! ! R35 R(24,27) 1.0869 -DE/DX = 0.0 ! ! R36 R(25,26) 1.0859 -DE/DX = 0.0 ! ! R37 R(31,32) 1.2106 -DE/DX = 0.0 ! ! R38 R(31,33) 1.3526 -DE/DX = 0.0 ! ! R39 R(33,34) 1.4388 -DE/DX = 0.0 ! ! R40 R(34,35) 1.0903 -DE/DX = 0.0 ! ! R41 R(34,36) 1.0929 -DE/DX = 0.0 ! ! R42 R(34,37) 1.093 -DE/DX = 0.0 ! ! R43 R(39,40) 1.2072 -DE/DX = 0.0 ! ! R44 R(39,41) 1.3548 -DE/DX = 0.0 ! ! R45 R(41,42) 1.4383 -DE/DX = 0.0 ! ! R46 R(42,43) 1.0906 -DE/DX = 0.0 ! ! R47 R(42,44) 1.0928 -DE/DX = 0.0 ! ! R48 R(42,45) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,7) 110.8662 -DE/DX = 0.0 ! ! A2 A(2,1,39) 111.9139 -DE/DX = 0.0 ! ! A3 A(2,1,46) 106.4816 -DE/DX = 0.0 ! ! A4 A(7,1,39) 110.1699 -DE/DX = 0.0 ! ! A5 A(7,1,46) 110.2452 -DE/DX = 0.0 ! ! A6 A(39,1,46) 107.0267 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3552 -DE/DX = 0.0 ! ! A8 A(1,2,31) 108.914 -DE/DX = 0.0 ! ! A9 A(1,2,38) 105.8926 -DE/DX = 0.0 ! ! A10 A(3,2,31) 113.6974 -DE/DX = 0.0 ! ! A11 A(3,2,38) 108.2142 -DE/DX = 0.0 ! ! A12 A(31,2,38) 107.3519 -DE/DX = 0.0 ! ! A13 A(2,3,4) 116.7802 -DE/DX = 0.0 ! ! A14 A(2,3,20) 121.2332 -DE/DX = 0.0 ! ! A15 A(4,3,20) 121.6458 -DE/DX = 0.0 ! ! A16 A(3,4,5) 119.4898 -DE/DX = 0.0 ! ! A17 A(3,4,6) 122.6583 -DE/DX = 0.0 ! ! A18 A(5,4,6) 117.7143 -DE/DX = 0.0 ! ! A19 A(4,6,7) 122.7008 -DE/DX = 0.0 ! ! A20 A(4,6,19) 117.2751 -DE/DX = 0.0 ! ! A21 A(7,6,19) 120.017 -DE/DX = 0.0 ! ! A22 A(1,7,6) 117.2186 -DE/DX = 0.0 ! ! A23 A(1,7,8) 119.1589 -DE/DX = 0.0 ! ! A24 A(6,7,8) 123.4896 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.9958 -DE/DX = 0.0 ! ! A26 A(7,8,13) 121.4113 -DE/DX = 0.0 ! ! A27 A(9,8,13) 117.5922 -DE/DX = 0.0 ! ! A28 A(8,9,10) 121.2365 -DE/DX = 0.0 ! ! A29 A(8,9,18) 119.4684 -DE/DX = 0.0 ! ! A30 A(10,9,18) 119.2734 -DE/DX = 0.0 ! ! A31 A(9,10,11) 120.3659 -DE/DX = 0.0 ! ! A32 A(9,10,17) 119.5413 -DE/DX = 0.0 ! ! A33 A(11,10,17) 120.088 -DE/DX = 0.0 ! ! A34 A(10,11,12) 119.2489 -DE/DX = 0.0 ! ! A35 A(10,11,16) 120.3494 -DE/DX = 0.0 ! ! A36 A(12,11,16) 120.3991 -DE/DX = 0.0 ! ! A37 A(11,12,13) 120.4603 -DE/DX = 0.0 ! ! A38 A(11,12,15) 120.1119 -DE/DX = 0.0 ! ! A39 A(13,12,15) 119.4278 -DE/DX = 0.0 ! ! A40 A(8,13,12) 121.0835 -DE/DX = 0.0 ! ! A41 A(8,13,14) 120.1274 -DE/DX = 0.0 ! ! A42 A(12,13,14) 118.7791 -DE/DX = 0.0 ! ! A43 A(3,20,21) 121.5581 -DE/DX = 0.0 ! ! A44 A(3,20,25) 120.3806 -DE/DX = 0.0 ! ! A45 A(21,20,25) 118.0343 -DE/DX = 0.0 ! ! A46 A(20,21,22) 120.8965 -DE/DX = 0.0 ! ! A47 A(20,21,30) 119.9422 -DE/DX = 0.0 ! ! A48 A(22,21,30) 119.1496 -DE/DX = 0.0 ! ! A49 A(21,22,23) 120.3576 -DE/DX = 0.0 ! ! A50 A(21,22,29) 119.5569 -DE/DX = 0.0 ! ! A51 A(23,22,29) 120.0847 -DE/DX = 0.0 ! ! A52 A(22,23,24) 119.4024 -DE/DX = 0.0 ! ! A53 A(22,23,28) 120.2877 -DE/DX = 0.0 ! ! A54 A(24,23,28) 120.3082 -DE/DX = 0.0 ! ! A55 A(23,24,25) 120.3197 -DE/DX = 0.0 ! ! A56 A(23,24,27) 120.0921 -DE/DX = 0.0 ! ! A57 A(25,24,27) 119.5833 -DE/DX = 0.0 ! ! A58 A(20,25,24) 120.9845 -DE/DX = 0.0 ! ! A59 A(20,25,26) 119.0705 -DE/DX = 0.0 ! ! A60 A(24,25,26) 119.9179 -DE/DX = 0.0 ! ! A61 A(2,31,32) 125.4132 -DE/DX = 0.0 ! ! A62 A(2,31,33) 111.0455 -DE/DX = 0.0 ! ! A63 A(32,31,33) 123.5156 -DE/DX = 0.0 ! ! A64 A(31,33,34) 115.1018 -DE/DX = 0.0 ! ! A65 A(33,34,35) 105.5243 -DE/DX = 0.0 ! ! A66 A(33,34,36) 110.4004 -DE/DX = 0.0 ! ! A67 A(33,34,37) 110.358 -DE/DX = 0.0 ! ! A68 A(35,34,36) 110.7139 -DE/DX = 0.0 ! ! A69 A(35,34,37) 110.7575 -DE/DX = 0.0 ! ! A70 A(36,34,37) 109.0573 -DE/DX = 0.0 ! ! A71 A(1,39,40) 126.0154 -DE/DX = 0.0 ! ! A72 A(1,39,41) 110.0499 -DE/DX = 0.0 ! ! A73 A(40,39,41) 123.9253 -DE/DX = 0.0 ! ! A74 A(39,41,42) 114.9132 -DE/DX = 0.0 ! ! A75 A(41,42,43) 105.5667 -DE/DX = 0.0 ! ! A76 A(41,42,44) 110.6091 -DE/DX = 0.0 ! ! A77 A(41,42,45) 109.7272 -DE/DX = 0.0 ! ! A78 A(43,42,44) 110.7521 -DE/DX = 0.0 ! ! A79 A(43,42,45) 110.6886 -DE/DX = 0.0 ! ! A80 A(44,42,45) 109.4446 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -47.8038 -DE/DX = 0.0 ! ! D2 D(7,1,2,31) -174.6942 -DE/DX = 0.0 ! ! D3 D(7,1,2,38) 70.1329 -DE/DX = 0.0 ! ! D4 D(39,1,2,3) 75.638 -DE/DX = 0.0 ! ! D5 D(39,1,2,31) -51.2525 -DE/DX = 0.0 ! ! D6 D(39,1,2,38) -166.4254 -DE/DX = 0.0 ! ! D7 D(46,1,2,3) -167.7359 -DE/DX = 0.0 ! ! D8 D(46,1,2,31) 65.3736 -DE/DX = 0.0 ! ! D9 D(46,1,2,38) -49.7992 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) 35.1137 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -148.929 -DE/DX = 0.0 ! ! D12 D(39,1,7,6) -89.3249 -DE/DX = 0.0 ! ! D13 D(39,1,7,8) 86.6324 -DE/DX = 0.0 ! ! D14 D(46,1,7,6) 152.7724 -DE/DX = 0.0 ! ! D15 D(46,1,7,8) -31.2703 -DE/DX = 0.0 ! ! D16 D(2,1,39,40) -79.9532 -DE/DX = 0.0 ! ! D17 D(2,1,39,41) 101.1291 -DE/DX = 0.0 ! ! D18 D(7,1,39,40) 43.8801 -DE/DX = 0.0 ! ! D19 D(7,1,39,41) -135.0375 -DE/DX = 0.0 ! ! D20 D(46,1,39,40) 163.7503 -DE/DX = 0.0 ! ! D21 D(46,1,39,41) -15.1673 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 32.3176 -DE/DX = 0.0 ! ! D23 D(1,2,3,20) -154.2795 -DE/DX = 0.0 ! ! D24 D(31,2,3,4) 156.6 -DE/DX = 0.0 ! ! D25 D(31,2,3,20) -29.9971 -DE/DX = 0.0 ! ! D26 D(38,2,3,4) -84.236 -DE/DX = 0.0 ! ! D27 D(38,2,3,20) 89.167 -DE/DX = 0.0 ! ! D28 D(1,2,31,32) 71.0787 -DE/DX = 0.0 ! ! D29 D(1,2,31,33) -107.1253 -DE/DX = 0.0 ! ! D30 D(3,2,31,32) -55.041 -DE/DX = 0.0 ! ! D31 D(3,2,31,33) 126.755 -DE/DX = 0.0 ! ! D32 D(38,2,31,32) -174.6957 -DE/DX = 0.0 ! ! D33 D(38,2,31,33) 7.1003 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) 173.7058 -DE/DX = 0.0 ! ! D35 D(2,3,4,6) -1.9302 -DE/DX = 0.0 ! ! D36 D(20,3,4,5) 0.3321 -DE/DX = 0.0 ! ! D37 D(20,3,4,6) -175.3039 -DE/DX = 0.0 ! ! D38 D(2,3,20,21) -35.6271 -DE/DX = 0.0 ! ! D39 D(2,3,20,25) 146.2987 -DE/DX = 0.0 ! ! D40 D(4,3,20,21) 137.4532 -DE/DX = 0.0 ! ! D41 D(4,3,20,25) -40.6209 -DE/DX = 0.0 ! ! D42 D(3,4,6,7) -13.3343 -DE/DX = 0.0 ! ! D43 D(3,4,6,19) 167.6364 -DE/DX = 0.0 ! ! D44 D(5,4,6,7) 170.9564 -DE/DX = 0.0 ! ! D45 D(5,4,6,19) -8.0729 -DE/DX = 0.0 ! ! D46 D(4,6,7,1) -5.4102 -DE/DX = 0.0 ! ! D47 D(4,6,7,8) 178.8233 -DE/DX = 0.0 ! ! D48 D(19,6,7,1) 173.5934 -DE/DX = 0.0 ! ! D49 D(19,6,7,8) -2.1731 -DE/DX = 0.0 ! ! D50 D(1,7,8,9) 158.2681 -DE/DX = 0.0 ! ! D51 D(1,7,8,13) -21.4195 -DE/DX = 0.0 ! ! D52 D(6,7,8,9) -26.043 -DE/DX = 0.0 ! ! D53 D(6,7,8,13) 154.2693 -DE/DX = 0.0 ! ! D54 D(7,8,9,10) 179.079 -DE/DX = 0.0 ! ! D55 D(7,8,9,18) -2.6277 -DE/DX = 0.0 ! ! D56 D(13,8,9,10) -1.2218 -DE/DX = 0.0 ! ! D57 D(13,8,9,18) 177.0715 -DE/DX = 0.0 ! ! D58 D(7,8,13,12) -179.0044 -DE/DX = 0.0 ! ! D59 D(7,8,13,14) -0.1674 -DE/DX = 0.0 ! ! D60 D(9,8,13,12) 1.2977 -DE/DX = 0.0 ! ! D61 D(9,8,13,14) -179.8653 -DE/DX = 0.0 ! ! D62 D(8,9,10,11) 0.4537 -DE/DX = 0.0 ! ! D63 D(8,9,10,17) 179.6571 -DE/DX = 0.0 ! ! D64 D(18,9,10,11) -177.8429 -DE/DX = 0.0 ! ! D65 D(18,9,10,17) 1.3605 -DE/DX = 0.0 ! ! D66 D(9,10,11,12) 0.2779 -DE/DX = 0.0 ! ! D67 D(9,10,11,16) 179.6942 -DE/DX = 0.0 ! ! D68 D(17,10,11,12) -178.9211 -DE/DX = 0.0 ! ! D69 D(17,10,11,16) 0.4952 -DE/DX = 0.0 ! ! D70 D(10,11,12,13) -0.2008 -DE/DX = 0.0 ! ! D71 D(10,11,12,15) 179.8311 -DE/DX = 0.0 ! ! D72 D(16,11,12,13) -179.6168 -DE/DX = 0.0 ! ! D73 D(16,11,12,15) 0.4152 -DE/DX = 0.0 ! ! D74 D(11,12,13,8) -0.6094 -DE/DX = 0.0 ! ! D75 D(11,12,13,14) -179.4618 -DE/DX = 0.0 ! ! D76 D(15,12,13,8) 179.3589 -DE/DX = 0.0 ! ! D77 D(15,12,13,14) 0.5065 -DE/DX = 0.0 ! ! D78 D(3,20,21,22) -177.2976 -DE/DX = 0.0 ! ! D79 D(3,20,21,30) 1.4411 -DE/DX = 0.0 ! ! D80 D(25,20,21,22) 0.8202 -DE/DX = 0.0 ! ! D81 D(25,20,21,30) 179.5588 -DE/DX = 0.0 ! ! D82 D(3,20,25,24) 177.4101 -DE/DX = 0.0 ! ! D83 D(3,20,25,26) -4.4824 -DE/DX = 0.0 ! ! D84 D(21,20,25,24) -0.7308 -DE/DX = 0.0 ! ! D85 D(21,20,25,26) 177.3768 -DE/DX = 0.0 ! ! D86 D(20,21,22,23) -0.4019 -DE/DX = 0.0 ! ! D87 D(20,21,22,29) 179.286 -DE/DX = 0.0 ! ! D88 D(30,21,22,23) -179.1503 -DE/DX = 0.0 ! ! D89 D(30,21,22,29) 0.5375 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.1286 -DE/DX = 0.0 ! ! D91 D(21,22,23,28) -179.6571 -DE/DX = 0.0 ! ! D92 D(29,22,23,24) -179.8147 -DE/DX = 0.0 ! ! D93 D(29,22,23,28) 0.6568 -DE/DX = 0.0 ! ! D94 D(22,23,24,25) 0.2181 -DE/DX = 0.0 ! ! D95 D(22,23,24,27) -178.9709 -DE/DX = 0.0 ! ! D96 D(28,23,24,25) 179.7465 -DE/DX = 0.0 ! ! D97 D(28,23,24,27) 0.5575 -DE/DX = 0.0 ! ! D98 D(23,24,25,20) 0.2216 -DE/DX = 0.0 ! ! D99 D(23,24,25,26) -177.8701 -DE/DX = 0.0 ! ! D100 D(27,24,25,20) 179.4147 -DE/DX = 0.0 ! ! D101 D(27,24,25,26) 1.3231 -DE/DX = 0.0 ! ! D102 D(2,31,33,34) 178.1991 -DE/DX = 0.0 ! ! D103 D(32,31,33,34) -0.0453 -DE/DX = 0.0 ! ! D104 D(31,33,34,35) -179.7163 -DE/DX = 0.0 ! ! D105 D(31,33,34,36) -60.0487 -DE/DX = 0.0 ! ! D106 D(31,33,34,37) 60.5867 -DE/DX = 0.0 ! ! D107 D(1,39,41,42) -174.1757 -DE/DX = 0.0 ! ! D108 D(40,39,41,42) 6.8794 -DE/DX = 0.0 ! ! D109 D(39,41,42,43) -178.0105 -DE/DX = 0.0 ! ! D110 D(39,41,42,44) -58.1609 -DE/DX = 0.0 ! ! D111 D(39,41,42,45) 62.6816 -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 0.101610D+01 0.258267D+01 0.861485D+01 x -0.816249D+00 -0.207470D+01 -0.692045D+01 y 0.603436D+00 0.153378D+01 0.511615D+01 z 0.453912D-01 0.115373D+00 0.384843D+00 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 0.261783D+03 0.387923D+02 0.431622D+02 aniso 0.230421D+03 0.341449D+02 0.379913D+02 xx 0.210469D+03 0.311883D+02 0.347016D+02 yx 0.102082D+02 0.151270D+01 0.168311D+01 yy 0.172513D+03 0.255638D+02 0.284436D+02 zx 0.576706D+01 0.854590D+00 0.950860D+00 zy -0.487580D+02 -0.722519D+01 -0.803911D+01 zz 0.402367D+03 0.596247D+02 0.663414D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.42890119 -0.06872692 -0.43455524 6 2.13706136 -1.39657480 0.18748129 6 3.97681571 -1.32858548 -2.03756453 6 3.85538234 0.71384701 -3.57061479 1 5.24947579 0.94386695 -5.05998729 6 2.03253001 2.72708555 -3.20971338 6 0.01548091 2.50265912 -1.65147036 6 -1.83304146 4.54576235 -1.22361446 6 -1.15076825 7.10161842 -1.53949040 6 -2.89566620 9.03382266 -1.17326383 6 -5.37654654 8.47500430 -0.46152704 6 -6.08035340 5.95909769 -0.11185205 6 -4.33317419 4.02041966 -0.47512018 1 -4.94095142 2.07974025 -0.20509402 1 -8.00153158 5.49460144 0.44670590 1 -6.73634190 9.98489484 -0.16657691 1 -2.31051362 10.98714482 -1.42067331 1 0.78486471 7.57688263 -2.02722824 1 2.31953299 4.45814773 -4.27530961 6 5.97247248 -3.25959855 -2.32552081 6 7.21986060 -4.29756322 -0.21783119 6 9.17150549 -6.03997713 -0.52389308 6 9.91395466 -6.79971660 -2.93842092 6 8.68011747 -5.80212037 -5.04711240 6 6.73176133 -4.05803059 -4.74502122 1 5.73698063 -3.33967028 -6.38989639 1 9.21968281 -6.40266901 -6.93575966 1 11.42855821 -8.16606077 -3.17417706 1 10.12132441 -6.79884699 1.13190378 1 6.68978491 -3.71232279 1.67743211 6 1.60042116 -4.05468181 1.16663945 8 0.83758164 -5.80353761 -0.09563219 8 2.01903844 -4.20765006 3.68359238 6 1.48806341 -6.63114635 4.79600818 1 1.90816893 -6.42105535 6.80203702 1 -0.49511327 -7.13406231 4.51359989 1 2.68079410 -8.08819200 3.94710330 1 2.97161805 -0.31631491 1.75323936 6 -2.11563646 -1.71166794 -2.14694265 8 -1.91642432 -1.93625607 -4.40837950 8 -3.92464436 -2.86557470 -0.75027135 6 -5.46115057 -4.64617550 -2.11270084 1 -6.84318340 -5.34013969 -0.75046315 1 -6.40119598 -3.72634551 -3.70482437 1 -4.28380137 -6.19272052 -2.80974006 1 -1.42416081 0.15294724 1.36114090 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.101610D+01 0.258267D+01 0.861485D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.101610D+01 0.258267D+01 0.861485D+01 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 0.261783D+03 0.387923D+02 0.431622D+02 aniso 0.230421D+03 0.341449D+02 0.379913D+02 xx 0.297721D+03 0.441177D+02 0.490876D+02 yx -0.110232D+03 -0.163346D+02 -0.181747D+02 yy 0.302904D+03 0.448857D+02 0.499421D+02 zx -0.327135D+02 -0.484764D+01 -0.539372D+01 zy -0.406293D+01 -0.602064D+00 -0.669887D+00 zz 0.184724D+03 0.273733D+02 0.304569D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-13\Freq\RB3LYP\6-31G(d)\C22H20O4\BESSELMAN\22-Apr-2 024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C22H20O4 cis isomer terphenyl synthesis\\0,1\C,0.0813557875,-0. 2643037954,-0.1709985724\C,0.0151200039,0.0858261328,1.351784234\C,1.3 495788031,-0.1450034891,2.0598919736\C,2.4702800395,0.0597877293,1.330 1651668\H,3.4410087431,0.0092522978,1.8152943048\C,2.4346289779,0.4383 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One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 2 hours 22 minutes 8.8 seconds. Elapsed time: 0 days 2 hours 25 minutes 18.0 seconds. File lengths (MBytes): RWF= 968 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 22 16:37:22 2024.