Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513757/Gau-18974.inp" -scrdir="/scratch/webmo-13362/513757/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18975. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ---------------------- Sugar product C15H20O7 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 O 6 B7 1 A6 2 D5 0 C 8 B8 6 A7 1 D6 0 C 9 B9 8 A8 6 D7 0 C 1 B10 2 A9 3 D8 0 O 11 B11 1 A10 2 D9 0 H 12 B12 11 A11 1 D10 0 H 11 B13 1 A12 2 D11 0 H 10 B14 11 A13 1 D12 0 O 10 B15 11 A14 1 D13 0 H 16 B16 10 A15 11 D14 0 O 9 B17 8 A16 6 D15 0 C 18 B18 9 A17 8 D16 0 H 19 B19 18 A18 9 D17 0 H 19 B20 18 A19 9 D18 0 H 19 B21 18 A20 9 D19 0 H 9 B22 8 A21 6 D20 0 H 5 B23 6 A22 1 D21 0 H 5 B24 6 A23 1 D22 0 C 3 B25 2 A24 1 D23 0 C 26 B26 3 A25 2 D24 0 C 27 B27 26 A26 3 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 26 B30 3 A29 2 D28 0 H 31 B31 26 A30 3 D29 0 H 30 B32 31 A31 26 D30 0 O 29 B33 30 A32 31 D31 0 C 34 B34 29 A33 30 D32 0 H 35 B35 34 A34 29 D33 0 H 35 B36 34 A35 29 D34 0 H 35 B37 34 A36 29 D35 0 H 28 B38 29 A37 30 D36 0 H 27 B39 26 A38 3 D37 0 H 3 B40 2 A39 1 D38 0 H 1 B41 2 A40 3 D39 0 Variables: B1 1.41449 B2 1.42291 B3 1.42621 B4 1.41782 B5 1.53221 B6 1.11828 B7 1.41849 B8 1.4262 B9 1.53895 B10 1.53098 B11 1.40707 B12 0.94246 B13 1.11829 B14 1.11791 B15 1.40788 B16 0.94343 B17 1.42472 B18 1.41486 B19 1.11553 B20 1.11505 B21 1.11484 B22 1.1201 B23 1.11672 B24 1.11723 B25 1.51914 B26 1.34278 B27 1.3435 B28 1.34778 B29 1.34733 B30 1.34306 B31 1.10364 B32 1.10317 B33 1.37513 B34 1.41518 B35 1.11615 B36 1.11579 B37 1.11578 B38 1.10241 B39 1.10312 B40 1.11895 B41 1.11939 A1 111.75704 A2 108.39434 A3 112.61647 A4 108.38956 A5 110.39609 A6 111.03358 A7 112.72525 A8 111.71269 A9 109.68732 A10 110.00505 A11 106.68133 A12 110.85783 A13 109.65908 A14 108.96137 A15 106.6274 A16 106.31882 A17 112.94852 A18 109.88993 A19 110.34654 A20 108.03109 A21 106.27506 A22 111.93703 A23 111.0235 A24 108.53588 A25 121.52436 A26 121.2536 A27 121.99414 A28 115.85132 A29 121.02006 A30 120.39194 A31 118.62805 A32 118.44905 A33 118.83736 A34 110.19089 A35 110.43911 A36 107.72361 A37 120.73463 A38 119.64314 A39 110.36102 A40 109.27891 D1 62.21743 D2 -62.29687 D3 -61.739 D4 -59.63738 D5 178.99141 D6 60.41721 D7 -55.58993 D8 179.78113 D9 -65.2792 D10 59.95075 D11 54.00699 D12 66.2761 D13 -176.71557 D14 -45.56986 D15 65.95175 D16 128.53265 D17 -68.69797 D18 54.0901 D19 172.38269 D20 -176.04305 D21 63.6118 D22 -175.29435 D23 -178.21532 D24 101.41417 D25 178.83982 D26 0.46516 D27 0.68019 D28 -77.93754 D29 0.77244 D30 178.76897 D31 178.13985 D32 -169.68247 D33 -70.73639 D34 53.38971 D35 171.37834 D36 -179.6282 D37 -0.56196 D38 -57.33252 D39 59.55962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4145 estimate D2E/DX2 ! ! R2 R(1,6) 1.5322 estimate D2E/DX2 ! ! R3 R(1,11) 1.531 estimate D2E/DX2 ! ! R4 R(1,42) 1.1194 estimate D2E/DX2 ! ! R5 R(2,3) 1.4229 estimate D2E/DX2 ! ! R6 R(3,4) 1.4262 estimate D2E/DX2 ! ! R7 R(3,26) 1.5191 estimate D2E/DX2 ! ! R8 R(3,41) 1.119 estimate D2E/DX2 ! ! R9 R(4,5) 1.4178 estimate D2E/DX2 ! ! R10 R(5,6) 1.5321 estimate D2E/DX2 ! ! R11 R(5,24) 1.1167 estimate D2E/DX2 ! ! R12 R(5,25) 1.1172 estimate D2E/DX2 ! ! R13 R(6,7) 1.1183 estimate D2E/DX2 ! ! R14 R(6,8) 1.4185 estimate D2E/DX2 ! ! R15 R(8,9) 1.4262 estimate D2E/DX2 ! ! R16 R(9,10) 1.5389 estimate D2E/DX2 ! ! R17 R(9,18) 1.4247 estimate D2E/DX2 ! ! R18 R(9,23) 1.1201 estimate D2E/DX2 ! ! R19 R(10,11) 1.5321 estimate D2E/DX2 ! ! R20 R(10,15) 1.1179 estimate D2E/DX2 ! ! R21 R(10,16) 1.4079 estimate D2E/DX2 ! ! R22 R(11,12) 1.4071 estimate D2E/DX2 ! ! R23 R(11,14) 1.1183 estimate D2E/DX2 ! ! R24 R(12,13) 0.9425 estimate D2E/DX2 ! ! R25 R(16,17) 0.9434 estimate D2E/DX2 ! ! R26 R(18,19) 1.4149 estimate D2E/DX2 ! ! R27 R(19,20) 1.1155 estimate D2E/DX2 ! ! R28 R(19,21) 1.1151 estimate D2E/DX2 ! ! R29 R(19,22) 1.1148 estimate D2E/DX2 ! ! R30 R(26,27) 1.3428 estimate D2E/DX2 ! ! R31 R(26,31) 1.3431 estimate D2E/DX2 ! ! R32 R(27,28) 1.3435 estimate D2E/DX2 ! ! R33 R(27,40) 1.1031 estimate D2E/DX2 ! ! R34 R(28,29) 1.3478 estimate D2E/DX2 ! ! R35 R(28,39) 1.1024 estimate D2E/DX2 ! ! R36 R(29,30) 1.3473 estimate D2E/DX2 ! ! R37 R(29,34) 1.3751 estimate D2E/DX2 ! ! R38 R(30,31) 1.3402 estimate D2E/DX2 ! ! R39 R(30,33) 1.1032 estimate D2E/DX2 ! ! R40 R(31,32) 1.1036 estimate D2E/DX2 ! ! R41 R(34,35) 1.4152 estimate D2E/DX2 ! ! R42 R(35,36) 1.1161 estimate D2E/DX2 ! ! R43 R(35,37) 1.1158 estimate D2E/DX2 ! ! R44 R(35,38) 1.1158 estimate D2E/DX2 ! ! A1 A(2,1,6) 108.3896 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.6873 estimate D2E/DX2 ! ! A3 A(2,1,42) 109.2789 estimate D2E/DX2 ! ! A4 A(6,1,11) 108.6489 estimate D2E/DX2 ! ! A5 A(6,1,42) 111.1718 estimate D2E/DX2 ! ! A6 A(11,1,42) 109.6404 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.757 estimate D2E/DX2 ! ! A8 A(2,3,4) 108.3943 estimate D2E/DX2 ! ! A9 A(2,3,26) 108.5359 estimate D2E/DX2 ! ! A10 A(2,3,41) 110.361 estimate D2E/DX2 ! ! A11 A(4,3,26) 110.0981 estimate D2E/DX2 ! ! A12 A(4,3,41) 109.2051 estimate D2E/DX2 ! ! A13 A(26,3,41) 110.221 estimate D2E/DX2 ! ! A14 A(3,4,5) 112.6165 estimate D2E/DX2 ! ! A15 A(4,5,6) 107.7649 estimate D2E/DX2 ! ! A16 A(4,5,24) 109.6988 estimate D2E/DX2 ! ! A17 A(4,5,25) 108.0966 estimate D2E/DX2 ! ! A18 A(6,5,24) 111.937 estimate D2E/DX2 ! ! A19 A(6,5,25) 111.0235 estimate D2E/DX2 ! ! A20 A(24,5,25) 108.2483 estimate D2E/DX2 ! ! A21 A(1,6,5) 107.0504 estimate D2E/DX2 ! ! A22 A(1,6,7) 110.3961 estimate D2E/DX2 ! ! A23 A(1,6,8) 111.0336 estimate D2E/DX2 ! ! A24 A(5,6,7) 108.1919 estimate D2E/DX2 ! ! A25 A(5,6,8) 110.8232 estimate D2E/DX2 ! ! A26 A(7,6,8) 109.2898 estimate D2E/DX2 ! ! A27 A(6,8,9) 112.7252 estimate D2E/DX2 ! ! A28 A(8,9,10) 111.7127 estimate D2E/DX2 ! ! A29 A(8,9,18) 106.3188 estimate D2E/DX2 ! ! A30 A(8,9,23) 106.2751 estimate D2E/DX2 ! ! A31 A(10,9,18) 111.2522 estimate D2E/DX2 ! ! A32 A(10,9,23) 110.385 estimate D2E/DX2 ! ! A33 A(18,9,23) 110.7219 estimate D2E/DX2 ! ! A34 A(9,10,11) 111.5525 estimate D2E/DX2 ! ! A35 A(9,10,15) 109.1194 estimate D2E/DX2 ! ! A36 A(9,10,16) 110.2815 estimate D2E/DX2 ! ! A37 A(11,10,15) 109.6591 estimate D2E/DX2 ! ! A38 A(11,10,16) 108.9614 estimate D2E/DX2 ! ! A39 A(15,10,16) 107.1654 estimate D2E/DX2 ! ! A40 A(1,11,10) 107.1338 estimate D2E/DX2 ! ! A41 A(1,11,12) 110.0051 estimate D2E/DX2 ! ! A42 A(1,11,14) 110.8578 estimate D2E/DX2 ! ! A43 A(10,11,12) 109.0405 estimate D2E/DX2 ! ! A44 A(10,11,14) 111.8716 estimate D2E/DX2 ! ! A45 A(12,11,14) 107.9224 estimate D2E/DX2 ! ! A46 A(11,12,13) 106.6813 estimate D2E/DX2 ! ! A47 A(10,16,17) 106.6274 estimate D2E/DX2 ! ! A48 A(9,18,19) 112.9485 estimate D2E/DX2 ! ! A49 A(18,19,20) 109.8899 estimate D2E/DX2 ! ! A50 A(18,19,21) 110.3465 estimate D2E/DX2 ! ! A51 A(18,19,22) 108.0311 estimate D2E/DX2 ! ! A52 A(20,19,21) 111.049 estimate D2E/DX2 ! ! A53 A(20,19,22) 109.0923 estimate D2E/DX2 ! ! A54 A(21,19,22) 108.358 estimate D2E/DX2 ! ! A55 A(3,26,27) 121.5244 estimate D2E/DX2 ! ! A56 A(3,26,31) 121.0201 estimate D2E/DX2 ! ! A57 A(27,26,31) 117.4526 estimate D2E/DX2 ! ! A58 A(26,27,28) 121.2536 estimate D2E/DX2 ! ! A59 A(26,27,40) 119.6431 estimate D2E/DX2 ! ! A60 A(28,27,40) 119.1006 estimate D2E/DX2 ! ! A61 A(27,28,29) 121.9941 estimate D2E/DX2 ! ! A62 A(27,28,39) 117.2706 estimate D2E/DX2 ! ! A63 A(29,28,39) 120.7346 estimate D2E/DX2 ! ! A64 A(28,29,30) 115.8513 estimate D2E/DX2 ! ! A65 A(28,29,34) 125.6834 estimate D2E/DX2 ! ! A66 A(30,29,34) 118.449 estimate D2E/DX2 ! ! A67 A(29,30,31) 122.6582 estimate D2E/DX2 ! ! A68 A(29,30,33) 118.7128 estimate D2E/DX2 ! ! A69 A(31,30,33) 118.6281 estimate D2E/DX2 ! ! A70 A(26,31,30) 120.7595 estimate D2E/DX2 ! ! A71 A(26,31,32) 120.3919 estimate D2E/DX2 ! ! A72 A(30,31,32) 118.846 estimate D2E/DX2 ! ! A73 A(29,34,35) 118.8374 estimate D2E/DX2 ! ! A74 A(34,35,36) 110.1909 estimate D2E/DX2 ! ! A75 A(34,35,37) 110.4391 estimate D2E/DX2 ! ! A76 A(34,35,38) 107.7236 estimate D2E/DX2 ! ! A77 A(36,35,37) 111.8922 estimate D2E/DX2 ! ! A78 A(36,35,38) 108.2434 estimate D2E/DX2 ! ! A79 A(37,35,38) 108.2142 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -61.739 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 179.7811 estimate D2E/DX2 ! ! D3 D(42,1,2,3) 59.5596 estimate D2E/DX2 ! ! D4 D(2,1,6,5) 57.9066 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -59.6374 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 178.9914 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 177.0429 estimate D2E/DX2 ! ! D8 D(11,1,6,7) 59.4989 estimate D2E/DX2 ! ! D9 D(11,1,6,8) -61.8723 estimate D2E/DX2 ! ! D10 D(42,1,6,5) -62.2179 estimate D2E/DX2 ! ! D11 D(42,1,6,7) -179.7619 estimate D2E/DX2 ! ! D12 D(42,1,6,8) 58.8669 estimate D2E/DX2 ! ! D13 D(2,1,11,10) 176.3258 estimate D2E/DX2 ! ! D14 D(2,1,11,12) -65.2792 estimate D2E/DX2 ! ! D15 D(2,1,11,14) 54.007 estimate D2E/DX2 ! ! D16 D(6,1,11,10) 58.0066 estimate D2E/DX2 ! ! D17 D(6,1,11,12) 176.4016 estimate D2E/DX2 ! ! D18 D(6,1,11,14) -64.3122 estimate D2E/DX2 ! ! D19 D(42,1,11,10) -63.6729 estimate D2E/DX2 ! ! D20 D(42,1,11,12) 54.7221 estimate D2E/DX2 ! ! D21 D(42,1,11,14) 174.0083 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 62.2174 estimate D2E/DX2 ! ! D23 D(1,2,3,26) -178.2153 estimate D2E/DX2 ! ! D24 D(1,2,3,41) -57.3325 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -62.2969 estimate D2E/DX2 ! ! D26 D(26,3,4,5) 179.1208 estimate D2E/DX2 ! ! D27 D(41,3,4,5) 57.9758 estimate D2E/DX2 ! ! D28 D(2,3,26,27) 101.4142 estimate D2E/DX2 ! ! D29 D(2,3,26,31) -77.9375 estimate D2E/DX2 ! ! D30 D(4,3,26,27) -140.0904 estimate D2E/DX2 ! ! D31 D(4,3,26,31) 40.5579 estimate D2E/DX2 ! ! D32 D(41,3,26,27) -19.555 estimate D2E/DX2 ! ! D33 D(41,3,26,31) 161.0932 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 61.0069 estimate D2E/DX2 ! ! D35 D(3,4,5,24) -61.0922 estimate D2E/DX2 ! ! D36 D(3,4,5,25) -178.9258 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -57.0931 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 61.8863 estimate D2E/DX2 ! ! D39 D(4,5,6,8) -178.311 estimate D2E/DX2 ! ! D40 D(24,5,6,1) 63.6118 estimate D2E/DX2 ! ! D41 D(24,5,6,7) -177.4087 estimate D2E/DX2 ! ! D42 D(24,5,6,8) -57.6061 estimate D2E/DX2 ! ! D43 D(25,5,6,1) -175.2943 estimate D2E/DX2 ! ! D44 D(25,5,6,7) -56.3149 estimate D2E/DX2 ! ! D45 D(25,5,6,8) 63.4878 estimate D2E/DX2 ! ! D46 D(1,6,8,9) 60.4172 estimate D2E/DX2 ! ! D47 D(5,6,8,9) 179.256 estimate D2E/DX2 ! ! D48 D(7,6,8,9) -61.6005 estimate D2E/DX2 ! ! D49 D(6,8,9,10) -55.5899 estimate D2E/DX2 ! ! D50 D(6,8,9,18) 65.9518 estimate D2E/DX2 ! ! D51 D(6,8,9,23) -176.0431 estimate D2E/DX2 ! ! D52 D(8,9,10,11) 53.4573 estimate D2E/DX2 ! ! D53 D(8,9,10,15) -67.8583 estimate D2E/DX2 ! ! D54 D(8,9,10,16) 174.6828 estimate D2E/DX2 ! ! D55 D(18,9,10,11) -65.1876 estimate D2E/DX2 ! ! D56 D(18,9,10,15) 173.4968 estimate D2E/DX2 ! ! D57 D(18,9,10,16) 56.0379 estimate D2E/DX2 ! ! D58 D(23,9,10,11) 171.4771 estimate D2E/DX2 ! ! D59 D(23,9,10,15) 50.1615 estimate D2E/DX2 ! ! D60 D(23,9,10,16) -67.2975 estimate D2E/DX2 ! ! D61 D(8,9,18,19) 128.5327 estimate D2E/DX2 ! ! D62 D(10,9,18,19) -109.6321 estimate D2E/DX2 ! ! D63 D(23,9,18,19) 13.5105 estimate D2E/DX2 ! ! D64 D(9,10,11,1) -54.7253 estimate D2E/DX2 ! ! D65 D(9,10,11,12) -173.7448 estimate D2E/DX2 ! ! D66 D(9,10,11,14) 66.9589 estimate D2E/DX2 ! ! D67 D(15,10,11,1) 66.2761 estimate D2E/DX2 ! ! D68 D(15,10,11,12) -52.7434 estimate D2E/DX2 ! ! D69 D(15,10,11,14) -172.0397 estimate D2E/DX2 ! ! D70 D(16,10,11,1) -176.7156 estimate D2E/DX2 ! ! D71 D(16,10,11,12) 64.265 estimate D2E/DX2 ! ! D72 D(16,10,11,14) -55.0314 estimate D2E/DX2 ! ! D73 D(9,10,16,17) -168.3264 estimate D2E/DX2 ! ! D74 D(11,10,16,17) -45.5699 estimate D2E/DX2 ! ! D75 D(15,10,16,17) 73.0134 estimate D2E/DX2 ! ! D76 D(1,11,12,13) 59.9507 estimate D2E/DX2 ! ! D77 D(10,11,12,13) 177.1648 estimate D2E/DX2 ! ! D78 D(14,11,12,13) -61.1126 estimate D2E/DX2 ! ! D79 D(9,18,19,20) -68.698 estimate D2E/DX2 ! ! D80 D(9,18,19,21) 54.0901 estimate D2E/DX2 ! ! D81 D(9,18,19,22) 172.3827 estimate D2E/DX2 ! ! D82 D(3,26,27,28) 178.8398 estimate D2E/DX2 ! ! D83 D(3,26,27,40) -0.562 estimate D2E/DX2 ! ! D84 D(31,26,27,28) -1.7862 estimate D2E/DX2 ! ! D85 D(31,26,27,40) 178.812 estimate D2E/DX2 ! ! D86 D(3,26,31,30) -178.6455 estimate D2E/DX2 ! ! D87 D(3,26,31,32) 0.7724 estimate D2E/DX2 ! ! D88 D(27,26,31,30) 1.9772 estimate D2E/DX2 ! ! D89 D(27,26,31,32) -178.6048 estimate D2E/DX2 ! ! D90 D(26,27,28,29) 0.4652 estimate D2E/DX2 ! ! D91 D(26,27,28,39) -179.2366 estimate D2E/DX2 ! ! D92 D(40,27,28,29) 179.8701 estimate D2E/DX2 ! ! D93 D(40,27,28,39) 0.1683 estimate D2E/DX2 ! ! D94 D(27,28,29,30) 0.6802 estimate D2E/DX2 ! ! D95 D(27,28,29,34) -177.8255 estimate D2E/DX2 ! ! D96 D(39,28,29,30) -179.6282 estimate D2E/DX2 ! ! D97 D(39,28,29,34) 1.8661 estimate D2E/DX2 ! ! D98 D(28,29,30,31) -0.4797 estimate D2E/DX2 ! ! D99 D(28,29,30,33) 179.8789 estimate D2E/DX2 ! ! D100 D(34,29,30,31) 178.1398 estimate D2E/DX2 ! ! D101 D(34,29,30,33) -1.5015 estimate D2E/DX2 ! ! D102 D(28,29,34,35) 8.788 estimate D2E/DX2 ! ! D103 D(30,29,34,35) -169.6825 estimate D2E/DX2 ! ! D104 D(29,30,31,26) -0.8727 estimate D2E/DX2 ! ! D105 D(29,30,31,32) 179.7005 estimate D2E/DX2 ! ! D106 D(33,30,31,26) 178.769 estimate D2E/DX2 ! ! D107 D(33,30,31,32) -0.6578 estimate D2E/DX2 ! ! D108 D(29,34,35,36) -70.7364 estimate D2E/DX2 ! ! D109 D(29,34,35,37) 53.3897 estimate D2E/DX2 ! ! D110 D(29,34,35,38) 171.3783 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= 243 maximum allowed number of steps= 252. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.414487 3 6 0 1.321550 0.000000 1.941920 4 8 0 1.973364 1.197330 1.522861 5 6 0 2.099501 1.284814 0.113377 6 6 0 0.688437 1.280653 -0.483376 7 1 0 0.146087 2.181844 -0.103563 8 8 0 0.739977 1.327311 -1.900156 9 6 0 -0.554041 1.308086 -2.499487 10 6 0 -1.374584 0.088576 -2.043558 11 6 0 -1.441472 -0.005506 -0.515765 12 8 0 -2.076378 -1.208942 -0.157324 13 1 0 -2.060124 -1.253471 0.783947 14 1 0 -2.026485 0.837768 -0.071666 15 1 0 -0.910674 -0.840435 -2.457618 16 8 0 -2.684154 0.162620 -2.555100 17 1 0 -3.187278 -0.496766 -2.105513 18 8 0 -1.187887 2.527140 -2.122678 19 6 0 -1.716870 3.237814 -3.225837 20 1 0 -0.885942 3.628491 -3.859356 21 1 0 -2.398271 2.583302 -3.817990 22 1 0 -2.309265 4.095979 -2.831514 23 1 0 -0.386787 1.274035 -3.606508 24 1 0 2.714239 0.431957 -0.263189 25 1 0 2.634318 2.235345 -0.128850 26 6 0 1.236449 -0.044857 3.458009 27 6 0 1.436217 -1.184770 4.138993 28 6 0 1.382370 -1.213522 5.481109 29 6 0 1.117943 -0.110430 6.208966 30 6 0 0.897300 1.017956 5.506560 31 6 0 0.944545 1.057353 4.167758 32 1 0 0.748509 2.015323 3.656009 33 1 0 0.674350 1.948701 6.055193 34 8 0 1.086063 -0.044079 7.582125 35 6 0 1.530260 -1.160412 8.329933 36 1 0 0.802040 -2.001103 8.236543 37 1 0 2.555930 -1.460913 8.009480 38 1 0 1.575367 -0.854838 9.402112 39 1 0 1.569254 -2.181992 5.973498 40 1 0 1.658696 -2.115893 3.590922 41 1 0 1.893024 -0.883099 1.560335 42 1 0 0.535325 -0.910967 -0.369585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.414487 0.000000 3 C 2.348946 1.422913 0.000000 4 O 2.765298 2.310738 1.426208 0.000000 5 C 2.464043 2.784159 2.366331 1.417819 0.000000 6 C 1.532211 2.390795 2.814776 2.383898 1.532069 7 H 2.189180 2.662003 3.213434 2.636942 2.160452 8 O 2.433088 3.646393 4.106280 3.640768 2.429903 9 C 2.874975 4.163801 4.995501 4.751771 3.724095 10 C 2.464438 3.722284 4.812590 5.015719 4.260590 11 C 1.530975 2.409096 3.697910 4.154987 3.820895 12 O 2.407828 2.871146 4.173043 5.001358 4.871352 13 H 2.535719 2.492565 3.787851 4.777180 4.918845 14 H 2.193999 2.648990 3.995714 4.320948 4.154257 15 H 2.752371 4.065570 5.004508 5.321126 4.493090 16 O 3.709402 4.794658 6.024558 6.276374 5.591373 17 H 3.852103 4.774507 6.079311 6.532020 6.003960 18 O 3.507603 4.506556 5.404135 5.005183 4.165362 19 C 4.882326 5.913010 6.813307 6.350711 5.434082 20 H 5.370798 6.462527 7.189838 6.561588 5.494388 21 H 5.196364 6.309038 7.327147 7.039659 6.113238 22 H 5.488827 6.335477 7.262612 6.760448 6.001021 23 H 3.844434 5.194532 5.943622 5.646824 4.474292 24 H 2.760969 3.219981 2.643610 2.079584 1.116723 25 H 3.457311 3.783951 3.317863 2.059730 1.117234 26 C 3.672689 2.388891 1.519138 2.414719 3.701276 27 C 4.538465 3.299899 2.498791 3.578697 4.769106 28 C 5.781534 4.463294 3.741950 4.672173 5.963933 29 C 6.309774 4.924330 4.273328 4.939793 6.329800 30 C 5.671295 4.311200 3.731337 4.130368 5.531991 31 C 4.402314 3.096880 2.492887 2.841398 4.221809 32 H 4.241249 3.105836 2.707029 2.592238 3.861226 33 H 6.396683 5.078222 4.597317 4.774309 6.146298 34 O 7.659641 6.262686 5.645291 6.248446 7.653445 35 C 8.548453 7.177162 6.495909 7.217445 8.591564 36 H 8.514007 7.154588 6.625449 7.528313 8.858130 37 H 8.533394 7.222256 6.361858 7.034334 8.372322 38 H 9.571428 8.186249 7.513297 8.151833 9.546383 39 H 6.550292 5.292280 4.590868 5.602793 6.829416 40 H 4.485867 3.459067 2.703679 3.918334 4.883896 41 H 2.607307 2.093962 1.118952 2.082317 2.614606 42 H 1.119387 2.073486 2.605967 3.177141 2.738860 6 7 8 9 10 6 C 0.000000 7 H 1.118278 0.000000 8 O 1.418485 2.076218 0.000000 9 C 2.368376 2.644633 1.426201 0.000000 10 C 2.848029 3.233851 2.454873 1.538950 0.000000 11 C 2.488326 2.734000 2.907174 2.539332 1.532147 12 O 3.734782 4.054587 4.171559 3.760142 2.394566 13 H 3.947465 4.178089 4.658907 4.428408 3.204034 14 H 2.781448 2.554922 3.352066 2.878125 2.207854 15 H 3.309653 3.973976 2.781104 2.178321 1.117909 16 O 4.112956 4.254123 3.675613 2.419208 1.407882 17 H 4.561985 4.721660 4.335062 3.216619 1.905865 18 O 2.785971 2.444492 2.281615 1.424724 2.446980 19 C 4.139695 3.786063 3.382831 2.367194 3.381220 20 H 4.403209 4.154979 3.431837 2.709923 4.008353 21 H 4.726977 4.520165 3.886412 2.601117 3.228034 22 H 4.735613 4.139370 4.222657 3.311103 4.189723 23 H 3.303045 3.657690 2.045500 1.120103 2.196332 24 H 2.207406 3.111750 2.716437 4.055895 4.472818 25 H 2.196265 2.488935 2.747832 4.079873 4.934169 26 C 4.194259 4.339572 5.553311 6.366165 6.091185 27 C 5.291860 5.567568 6.577737 7.365112 6.909844 28 C 6.502117 6.651726 7.832725 8.590582 8.118920 29 C 6.848871 6.785798 8.244260 8.980249 8.623018 30 C 5.999330 5.778619 7.414843 8.141704 7.939111 31 C 4.663529 4.488452 6.077361 6.838186 6.700547 32 H 4.204504 3.811171 5.598608 6.331426 6.380042 33 H 6.572623 6.185766 7.979851 8.666134 8.558503 34 O 8.183235 8.056556 9.587187 10.303261 9.936104 35 C 9.183784 9.176627 10.557843 11.301068 10.844695 36 H 9.317715 9.353325 10.669342 11.316007 10.713772 37 H 9.117692 9.214038 10.453361 11.303878 10.904743 38 H 10.152331 10.080781 11.541270 12.282535 11.857301 39 H 7.379497 7.615717 8.660101 9.406407 8.837129 40 H 5.392387 5.865812 6.546117 7.328910 6.768149 41 H 3.210858 3.900541 4.265024 5.222219 4.960792 42 H 2.199907 3.128539 2.719269 3.263035 2.729290 11 12 13 14 15 11 C 0.000000 12 O 1.407069 0.000000 13 H 1.905098 0.942464 0.000000 14 H 1.118292 2.049110 2.259754 0.000000 15 H 2.179368 2.604999 3.464041 3.123167 0.000000 16 O 2.394036 2.828410 3.680212 2.656275 2.039817 17 H 2.411736 2.353026 3.192500 2.695358 2.329165 18 O 3.010112 4.313971 4.847916 2.786373 3.395526 19 C 4.235500 5.414671 6.030575 3.975535 4.227556 20 H 4.969321 6.206685 6.839044 4.841030 4.683671 21 H 4.303729 5.280644 6.001083 4.149705 3.973101 22 H 4.789357 5.945395 6.461443 4.279329 5.144321 23 H 3.507460 4.573485 5.335208 3.920976 2.462802 24 H 4.186299 5.064955 5.170271 4.761915 4.424308 25 H 4.667246 5.835631 5.919698 4.866167 5.239328 26 C 4.792044 5.039896 4.413473 4.887164 6.343321 27 C 5.598083 5.549527 4.846179 5.814690 7.010117 28 C 6.737647 6.614747 5.823718 6.830914 8.271676 29 C 7.196084 7.206946 6.390422 7.087514 8.930727 30 C 6.541080 6.773582 6.017376 6.300602 8.375591 31 C 5.362662 5.741812 5.081154 5.181501 7.137160 32 H 5.126741 5.737367 5.179013 4.794037 6.948718 33 H 7.174478 7.492169 6.746651 6.787274 9.097227 34 O 8.483263 8.441387 7.587908 8.309400 10.267307 35 C 9.402733 9.221916 8.357119 9.339702 11.064891 36 H 9.253034 8.908973 8.018237 9.224211 10.892457 37 H 9.527709 9.392468 8.576673 9.570130 11.043662 38 H 10.401296 10.239309 9.362076 10.275734 12.117500 39 H 7.477439 7.198919 6.400467 7.654561 8.890081 40 H 5.561444 5.368677 4.738407 5.976557 6.694273 41 H 4.024826 4.337359 4.045656 4.581197 4.899642 42 H 2.179209 2.637202 2.860821 3.116039 2.540821 16 17 18 19 20 16 O 0.000000 17 H 0.943426 0.000000 18 O 2.831388 3.625171 0.000000 19 C 3.292772 4.167051 1.414864 0.000000 20 H 4.116663 5.038835 2.078508 1.115534 0.000000 21 H 2.745236 3.611361 2.083810 1.115051 1.838823 22 H 3.960840 4.731943 2.054554 1.114841 1.816826 23 H 2.760182 3.637510 2.100901 2.402178 2.420030 24 H 5.870950 6.251767 4.803549 6.023690 6.009288 25 H 6.202340 6.727749 4.320851 5.434069 5.315050 26 C 7.181340 7.122243 6.605804 8.010731 8.458242 27 C 7.975199 7.800250 7.737747 9.151062 9.619433 28 C 9.111039 8.885508 8.855301 10.258196 10.762649 29 C 9.557162 9.370952 9.038248 10.404922 10.925484 30 C 8.862774 8.770508 8.051765 9.381706 9.885101 31 C 7.691867 7.670800 6.802730 8.154924 8.625312 32 H 7.334409 7.415938 6.115948 7.411638 7.858400 33 H 9.413118 9.353588 8.407146 9.670433 10.176173 34 O 10.817606 10.597957 10.293942 11.637839 12.177195 35 C 11.747155 11.471448 11.412426 12.783743 13.317297 36 H 11.545336 11.186411 11.479471 12.852132 13.448137 37 H 11.903978 11.671636 11.514398 12.906091 13.364796 38 H 12.733956 12.459391 12.324534 13.676758 14.213543 39 H 9.814564 9.525492 9.763494 11.171422 11.682239 40 H 7.862923 7.652085 7.893417 9.301872 9.745757 41 H 6.243468 6.276716 5.889510 7.274662 7.579587 42 H 4.036596 4.128290 4.226509 5.517512 5.899592 21 22 23 24 25 21 H 0.000000 22 H 1.808106 0.000000 23 H 2.409352 3.501415 0.000000 24 H 6.588069 6.727328 4.637158 0.000000 25 H 6.249622 5.933411 4.705879 1.810150 0.000000 26 C 8.547430 8.323263 7.367616 4.032187 4.474250 27 C 9.602877 9.513302 8.328376 4.860695 5.598850 28 C 10.732304 10.531793 9.586586 6.121963 6.703260 29 C 10.961742 10.543714 10.026190 6.688134 6.926036 30 C 10.012908 9.448797 9.206653 6.077390 6.021388 31 C 8.790626 8.295200 7.890413 4.812092 4.764855 32 H 8.129298 7.467735 7.388001 4.661680 4.234365 33 H 10.359704 9.616981 9.743186 6.810552 6.493538 34 O 12.206815 11.709493 11.361876 8.026614 8.188529 35 C 13.304916 12.920894 12.332082 8.819252 9.181565 36 H 13.287984 13.013704 12.344946 9.045536 9.554294 37 H 13.445773 13.117786 12.291082 8.487937 8.938729 38 H 14.226092 13.757273 13.326903 9.816869 10.075209 39 H 11.589759 11.488432 10.370474 6.858570 7.608277 40 H 9.666095 9.776490 8.214537 4.739186 5.807049 41 H 7.704384 7.857404 6.045414 2.393534 3.623197 42 H 5.719038 6.262771 4.012755 2.561725 3.789856 26 27 28 29 30 26 C 0.000000 27 C 1.342777 0.000000 28 C 2.340941 1.343503 0.000000 29 C 2.754290 2.353783 1.347780 0.000000 30 C 2.332628 2.648145 2.283732 1.347335 0.000000 31 C 1.343063 2.295579 2.659596 2.358031 1.340214 32 H 2.126412 3.308597 3.762739 3.342588 2.107467 33 H 3.321987 3.751121 3.290975 2.111975 1.103174 34 O 4.126858 3.644029 2.422739 1.375131 2.339128 35 C 5.006639 4.192066 2.853155 2.402284 3.621790 36 H 5.181698 4.225931 2.923950 2.790252 4.071437 37 H 4.945921 4.038648 2.798411 2.670854 3.893642 38 H 6.008602 5.275286 3.942102 3.310522 4.375209 39 H 3.317498 2.092262 1.102410 2.133190 3.302911 40 H 2.117817 1.103118 2.112684 3.341924 3.751054 41 H 2.175984 2.636125 3.967671 4.775724 4.492011 42 H 3.986501 4.605849 5.919429 6.652641 6.195228 31 32 33 34 35 31 C 0.000000 32 H 1.103641 0.000000 33 H 2.104737 2.401255 0.000000 34 O 3.590415 4.446287 2.544052 0.000000 35 C 4.752393 5.704559 3.946341 1.415177 0.000000 36 H 5.092098 6.092276 4.513927 2.082996 1.116149 37 H 4.867961 5.856935 4.357183 2.085799 1.115792 38 H 5.608285 6.476049 4.457973 2.051609 1.115785 39 H 3.760892 4.864343 4.227310 2.718791 2.568645 40 H 3.303368 4.230795 4.854122 4.533213 4.836080 41 H 3.385797 3.755345 5.450505 6.133278 6.784981 42 H 4.962784 4.981368 7.033833 8.017761 8.759779 36 37 38 39 40 36 H 0.000000 37 H 1.849188 0.000000 38 H 1.808455 1.807832 0.000000 39 H 2.396395 2.374596 3.676516 0.000000 40 H 4.725339 4.556060 5.947027 2.385170 0.000000 41 H 6.856525 6.508823 7.848259 4.611720 2.387043 42 H 8.678995 8.636782 9.827049 6.551275 4.289455 41 42 41 H 0.000000 42 H 2.359812 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340651 0.338808 -0.658387 2 8 0 0.006388 0.438865 -0.199581 3 6 0 -0.852543 -0.474671 -0.872168 4 8 0 -0.410147 -1.800511 -0.588434 5 6 0 0.901368 -2.051410 -1.065077 6 6 0 1.849384 -1.075499 -0.360734 7 1 0 1.809052 -1.281039 0.737752 8 8 0 3.180497 -1.245036 -0.820619 9 6 0 4.096099 -0.343113 -0.202348 10 6 0 3.660893 1.122058 -0.381889 11 6 0 2.220335 1.343255 0.090697 12 8 0 1.829345 2.656861 -0.227754 13 1 0 0.928633 2.742514 0.036100 14 1 0 2.120129 1.212972 1.196845 15 1 0 3.749746 1.400833 -1.460828 16 8 0 4.515494 1.976941 0.339889 17 1 0 4.104889 2.826300 0.346637 18 8 0 4.143451 -0.702644 1.175452 19 6 0 5.462469 -0.891077 1.651398 20 1 0 5.906352 -1.803650 1.188156 21 1 0 6.084192 0.009494 1.437458 22 1 0 5.414037 -1.029857 2.756507 23 1 0 5.088187 -0.518234 -0.691967 24 1 0 0.927939 -1.931116 -2.174983 25 1 0 1.162505 -3.110053 -0.821569 26 6 0 -2.267815 -0.275206 -0.357389 27 6 0 -3.179361 0.416788 -1.059728 28 6 0 -4.436043 0.570331 -0.610090 29 6 0 -4.842684 0.049956 0.564799 30 6 0 -3.907392 -0.620569 1.265468 31 6 0 -2.650027 -0.776483 0.828551 32 1 0 -1.933384 -1.333488 1.456398 33 1 0 -4.188756 -1.064391 2.235441 34 8 0 -6.116757 0.124186 1.076866 35 6 0 -7.153743 0.628751 0.256622 36 1 0 -7.024732 1.726917 0.104391 37 1 0 -7.188519 0.075734 -0.711859 38 1 0 -8.119933 0.461022 0.788900 39 1 0 -5.133898 1.139806 -1.245704 40 1 0 -2.898471 0.861250 -2.029482 41 1 0 -0.815099 -0.302710 -1.977193 42 1 0 1.371416 0.556881 -1.755896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7553389 0.1129056 0.1073439 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1915.2840849949 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 2.89D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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) = -1110.10542845 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0083 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17640 -19.16251 -19.15936 -19.15829 -19.15106 Alpha occ. eigenvalues -- -19.15066 -19.14171 -10.29443 -10.29225 -10.24780 Alpha occ. eigenvalues -- -10.24293 -10.24023 -10.24009 -10.23940 -10.23842 Alpha occ. eigenvalues -- -10.23656 -10.23048 -10.18472 -10.18002 -10.17976 Alpha occ. eigenvalues -- -10.17793 -10.17398 -1.08537 -1.07017 -1.06137 Alpha occ. eigenvalues -- -1.04564 -1.02317 -1.00955 -1.00738 -0.88208 Alpha occ. eigenvalues -- -0.80578 -0.77531 -0.76686 -0.75687 -0.71127 Alpha occ. eigenvalues -- -0.69597 -0.67298 -0.66576 -0.63498 -0.61900 Alpha occ. eigenvalues -- -0.60452 -0.58435 -0.57389 -0.54587 -0.53679 Alpha occ. eigenvalues -- -0.52905 -0.50948 -0.50549 -0.50492 -0.49210 Alpha occ. eigenvalues -- -0.48293 -0.47001 -0.46741 -0.46318 -0.45110 Alpha occ. eigenvalues -- -0.44590 -0.44005 -0.43034 -0.42824 -0.42457 Alpha occ. eigenvalues -- -0.41401 -0.40915 -0.40078 -0.39216 -0.38972 Alpha occ. eigenvalues -- -0.38614 -0.36436 -0.35290 -0.34568 -0.34392 Alpha occ. eigenvalues -- -0.33710 -0.32765 -0.32294 -0.31854 -0.31758 Alpha occ. eigenvalues -- -0.28752 -0.28111 -0.27749 -0.26739 -0.25789 Alpha occ. eigenvalues -- -0.25648 -0.24944 -0.22840 Alpha virt. eigenvalues -- 0.00999 0.01225 0.06733 0.08213 0.08604 Alpha virt. eigenvalues -- 0.09372 0.10185 0.10836 0.11067 0.12402 Alpha virt. eigenvalues -- 0.12813 0.13125 0.13406 0.13948 0.14594 Alpha virt. eigenvalues -- 0.14739 0.15747 0.15886 0.16338 0.16407 Alpha virt. eigenvalues -- 0.16915 0.17314 0.18124 0.18552 0.18750 Alpha virt. eigenvalues -- 0.19552 0.20563 0.21010 0.22089 0.22903 Alpha virt. eigenvalues -- 0.23275 0.24320 0.24881 0.26491 0.26700 Alpha virt. eigenvalues -- 0.28103 0.29124 0.29308 0.31211 0.32546 Alpha virt. eigenvalues -- 0.33767 0.34995 0.36711 0.38198 0.39748 Alpha virt. eigenvalues -- 0.47694 0.50009 0.51507 0.52380 0.52569 Alpha virt. eigenvalues -- 0.53207 0.54107 0.54264 0.54710 0.55360 Alpha virt. eigenvalues -- 0.55921 0.56304 0.56761 0.57229 0.58621 Alpha virt. eigenvalues -- 0.59299 0.59503 0.60179 0.61302 0.61729 Alpha virt. eigenvalues -- 0.61979 0.62647 0.62939 0.64280 0.64580 Alpha virt. eigenvalues -- 0.65031 0.65503 0.67716 0.68710 0.69677 Alpha virt. eigenvalues -- 0.70771 0.71185 0.71669 0.73283 0.73937 Alpha virt. eigenvalues -- 0.74525 0.77440 0.78289 0.78831 0.80512 Alpha virt. eigenvalues -- 0.80980 0.81433 0.82519 0.82580 0.83071 Alpha virt. eigenvalues -- 0.83571 0.83678 0.84112 0.84649 0.84870 Alpha virt. eigenvalues -- 0.85495 0.86369 0.87584 0.87682 0.88318 Alpha virt. eigenvalues -- 0.89550 0.90465 0.91499 0.91870 0.93027 Alpha virt. eigenvalues -- 0.93416 0.94042 0.95610 0.96971 0.97884 Alpha virt. eigenvalues -- 0.98925 1.00176 1.00799 1.01251 1.03365 Alpha virt. eigenvalues -- 1.04102 1.05822 1.06974 1.07512 1.09596 Alpha virt. eigenvalues -- 1.10625 1.12961 1.15149 1.16425 1.16707 Alpha virt. eigenvalues -- 1.17663 1.18424 1.19749 1.22038 1.22575 Alpha virt. eigenvalues -- 1.23637 1.24380 1.25941 1.27177 1.27429 Alpha virt. eigenvalues -- 1.28744 1.29840 1.30595 1.31912 1.35206 Alpha virt. eigenvalues -- 1.36073 1.36500 1.38330 1.40359 1.42959 Alpha virt. eigenvalues -- 1.44609 1.45317 1.45923 1.46945 1.48808 Alpha virt. eigenvalues -- 1.49047 1.52125 1.52439 1.53157 1.54598 Alpha virt. eigenvalues -- 1.56019 1.56987 1.58613 1.59532 1.63051 Alpha virt. eigenvalues -- 1.65051 1.66920 1.68352 1.69404 1.70690 Alpha virt. eigenvalues -- 1.71278 1.71777 1.72096 1.76075 1.78643 Alpha virt. eigenvalues -- 1.80127 1.81268 1.83085 1.83823 1.84699 Alpha virt. eigenvalues -- 1.85589 1.86388 1.87562 1.88213 1.89208 Alpha virt. eigenvalues -- 1.89554 1.91678 1.92872 1.94452 1.96287 Alpha virt. eigenvalues -- 1.97051 1.98141 1.99170 2.00201 2.00604 Alpha virt. eigenvalues -- 2.01342 2.01854 2.03372 2.05431 2.06541 Alpha virt. eigenvalues -- 2.06936 2.08166 2.09049 2.10412 2.11028 Alpha virt. eigenvalues -- 2.11298 2.11673 2.12506 2.13173 2.14259 Alpha virt. eigenvalues -- 2.15676 2.16280 2.16858 2.17540 2.19595 Alpha virt. eigenvalues -- 2.20536 2.23416 2.25196 2.25752 2.26956 Alpha virt. eigenvalues -- 2.27371 2.28398 2.29319 2.30603 2.33986 Alpha virt. eigenvalues -- 2.35747 2.36557 2.37390 2.38227 2.39190 Alpha virt. eigenvalues -- 2.41588 2.43541 2.44595 2.47514 2.49242 Alpha virt. eigenvalues -- 2.53183 2.54386 2.55368 2.56713 2.57373 Alpha virt. eigenvalues -- 2.59007 2.61655 2.63277 2.64021 2.67420 Alpha virt. eigenvalues -- 2.68083 2.69528 2.72261 2.74490 2.75770 Alpha virt. eigenvalues -- 2.77653 2.78250 2.79474 2.82781 2.84457 Alpha virt. eigenvalues -- 2.85980 2.87289 2.88599 2.93489 2.94623 Alpha virt. eigenvalues -- 2.95544 2.98287 3.01859 3.03017 3.04680 Alpha virt. eigenvalues -- 3.05688 3.08304 3.16195 3.25517 3.57249 Alpha virt. eigenvalues -- 3.79504 3.90212 3.95893 3.97843 4.07466 Alpha virt. eigenvalues -- 4.12482 4.13446 4.15653 4.17811 4.23978 Alpha virt. eigenvalues -- 4.24399 4.26818 4.32765 4.36924 4.38752 Alpha virt. eigenvalues -- 4.41832 4.48430 4.56817 4.63564 4.69087 Alpha virt. eigenvalues -- 4.75217 4.84234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.108554 0.168259 -0.020118 -0.005053 -0.033154 0.267818 2 O 0.168259 8.395902 0.195122 -0.062086 -0.004228 -0.030678 3 C -0.020118 0.195122 4.804622 0.195968 -0.028165 -0.020143 4 O -0.005053 -0.062086 0.195968 8.295682 0.231226 -0.035502 5 C -0.033154 -0.004228 -0.028165 0.231226 4.933252 0.337944 6 C 0.267818 -0.030678 -0.020143 -0.035502 0.337944 5.005883 7 H -0.057275 0.003973 0.000936 0.003887 -0.046422 0.360709 8 O -0.038497 0.001482 0.000288 0.001096 -0.029483 0.181782 9 C -0.009080 0.000095 -0.000028 -0.000059 0.003160 -0.019583 10 C -0.029813 0.002169 -0.000071 0.000006 -0.000016 -0.017416 11 C 0.309779 -0.029729 0.002770 -0.000151 0.003950 -0.033785 12 O -0.039615 -0.001811 0.000009 -0.000001 -0.000073 0.004199 13 H -0.010651 0.014120 -0.000132 0.000021 -0.000007 0.000628 14 H -0.046256 -0.000833 -0.000133 -0.000036 -0.000042 -0.001903 15 H -0.003733 -0.000074 0.000004 -0.000000 -0.000005 0.000638 16 O 0.004297 -0.000011 0.000000 -0.000000 0.000000 0.000006 17 H 0.000873 -0.000005 0.000000 0.000000 0.000000 -0.000067 18 O -0.001308 0.000008 -0.000001 0.000001 0.000016 -0.004865 19 C -0.000010 -0.000000 0.000000 -0.000000 -0.000006 0.000259 20 H -0.000005 -0.000000 -0.000000 -0.000000 0.000002 -0.000003 21 H -0.000002 0.000000 -0.000000 0.000000 0.000000 0.000019 22 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000004 23 H -0.000281 0.000003 -0.000000 0.000001 -0.000103 0.005224 24 H -0.013062 -0.001024 -0.007067 -0.038044 0.345622 -0.045665 25 H 0.004989 -0.000391 0.004048 -0.030291 0.368536 -0.033172 26 C 0.005508 -0.041553 0.341503 -0.027691 0.005092 -0.000390 27 C 0.000049 0.000923 -0.046823 0.002036 -0.000117 0.000002 28 C 0.000004 -0.000102 0.008329 -0.000107 0.000003 0.000000 29 C 0.000000 0.000005 0.000698 0.000005 -0.000000 0.000000 30 C 0.000000 0.000109 0.007412 0.000380 -0.000005 0.000002 31 C -0.000240 0.000713 -0.049251 -0.001327 -0.000169 0.000010 32 H -0.000166 0.001233 -0.010674 0.009218 -0.000473 0.000062 33 H -0.000000 0.000000 -0.000210 -0.000000 -0.000000 -0.000000 34 O 0.000000 -0.000000 0.000001 -0.000000 0.000000 -0.000000 35 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000001 -0.000223 0.000000 -0.000000 0.000000 40 H -0.000028 0.000271 -0.011263 0.000077 -0.000016 -0.000001 41 H -0.011903 -0.053789 0.351481 -0.055266 -0.010258 -0.001382 42 H 0.339695 -0.043368 -0.006354 -0.001583 -0.009266 -0.050371 7 8 9 10 11 12 1 C -0.057275 -0.038497 -0.009080 -0.029813 0.309779 -0.039615 2 O 0.003973 0.001482 0.000095 0.002169 -0.029729 -0.001811 3 C 0.000936 0.000288 -0.000028 -0.000071 0.002770 0.000009 4 O 0.003887 0.001096 -0.000059 0.000006 -0.000151 -0.000001 5 C -0.046422 -0.029483 0.003160 -0.000016 0.003950 -0.000073 6 C 0.360709 0.181782 -0.019583 -0.017416 -0.033785 0.004199 7 H 0.604092 -0.037958 -0.009801 0.000738 -0.007508 0.000002 8 O -0.037958 8.297843 0.250061 -0.037329 -0.009949 -0.000004 9 C -0.009801 0.250061 4.763444 0.278514 -0.008574 0.001937 10 C 0.000738 -0.037329 0.278514 4.968859 0.312136 -0.038398 11 C -0.007508 -0.009949 -0.008574 0.312136 4.979965 0.215772 12 O 0.000002 -0.000004 0.001937 -0.038398 0.215772 8.296548 13 H 0.000003 -0.000004 -0.000219 0.006960 -0.027899 0.245001 14 H 0.003854 0.000446 -0.006631 -0.037196 0.358541 -0.044858 15 H 0.000056 0.004172 -0.049875 0.351129 -0.050026 0.000097 16 O 0.000031 0.000946 -0.038686 0.232143 -0.035154 -0.003710 17 H -0.000005 -0.000100 0.005916 -0.030508 -0.009703 0.017958 18 O 0.014628 -0.061406 0.193478 -0.050010 -0.005957 0.000022 19 C -0.000363 0.002887 -0.024573 0.000314 0.000018 -0.000001 20 H -0.000077 0.001188 -0.007719 -0.000468 0.000010 0.000000 21 H 0.000047 -0.000242 -0.011763 0.002397 0.000194 0.000000 22 H 0.000025 -0.000154 0.004886 -0.000293 0.000003 -0.000000 23 H 0.000044 -0.038891 0.368300 -0.054244 0.005780 -0.000039 24 H 0.006113 0.004774 -0.000120 0.000006 -0.000022 -0.000001 25 H -0.006064 0.002630 -0.000089 0.000014 -0.000121 0.000000 26 C -0.000135 -0.000002 0.000000 0.000000 -0.000207 0.000002 27 C 0.000001 0.000000 0.000000 -0.000000 -0.000004 -0.000001 28 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 31 C 0.000047 0.000000 0.000000 0.000000 -0.000004 0.000000 32 H 0.000223 0.000000 0.000000 0.000000 0.000003 -0.000000 33 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000001 -0.000000 41 H 0.000379 0.000063 -0.000000 0.000027 0.000097 -0.000015 42 H 0.006023 0.004480 -0.000451 -0.002205 -0.042818 0.001293 13 14 15 16 17 18 1 C -0.010651 -0.046256 -0.003733 0.004297 0.000873 -0.001308 2 O 0.014120 -0.000833 -0.000074 -0.000011 -0.000005 0.000008 3 C -0.000132 -0.000133 0.000004 0.000000 0.000000 -0.000001 4 O 0.000021 -0.000036 -0.000000 -0.000000 0.000000 0.000001 5 C -0.000007 -0.000042 -0.000005 0.000000 0.000000 0.000016 6 C 0.000628 -0.001903 0.000638 0.000006 -0.000067 -0.004865 7 H 0.000003 0.003854 0.000056 0.000031 -0.000005 0.014628 8 O -0.000004 0.000446 0.004172 0.000946 -0.000100 -0.061406 9 C -0.000219 -0.006631 -0.049875 -0.038686 0.005916 0.193478 10 C 0.006960 -0.037196 0.351129 0.232143 -0.030508 -0.050010 11 C -0.027899 0.358541 -0.050026 -0.035154 -0.009703 -0.005957 12 O 0.245001 -0.044858 0.000097 -0.003710 0.017958 0.000022 13 H 0.362556 -0.002627 -0.000175 -0.000072 -0.000723 0.000003 14 H -0.002627 0.608991 0.006234 0.000513 -0.000254 0.006983 15 H -0.000175 0.006234 0.656246 -0.045805 -0.001367 0.003715 16 O -0.000072 0.000513 -0.045805 8.278719 0.243905 0.003769 17 H -0.000723 -0.000254 -0.001367 0.243905 0.360381 -0.000121 18 O 0.000003 0.006983 0.003715 0.003769 -0.000121 8.272296 19 C 0.000000 0.000016 -0.000128 -0.001482 0.000076 0.240404 20 H 0.000000 0.000020 0.000047 0.000102 -0.000003 -0.042298 21 H -0.000000 -0.000014 -0.000130 0.005665 -0.000123 -0.034668 22 H 0.000000 -0.000016 0.000004 0.000018 -0.000007 -0.031894 23 H 0.000005 0.000022 -0.004700 0.001539 -0.000334 -0.039276 24 H 0.000001 -0.000004 -0.000006 0.000000 0.000000 0.000002 25 H 0.000000 0.000006 0.000001 -0.000000 -0.000000 0.000012 26 C 0.000018 -0.000012 -0.000000 -0.000000 0.000000 -0.000000 27 C 0.000012 -0.000000 0.000000 -0.000000 0.000000 -0.000000 28 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 C -0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 30 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 31 C 0.000002 0.000005 -0.000000 -0.000000 -0.000000 0.000000 32 H 0.000000 0.000002 -0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 34 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 36 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 40 H 0.000002 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000045 0.000017 -0.000005 -0.000000 -0.000000 -0.000000 42 H -0.000254 0.005955 0.005607 -0.000019 -0.000001 0.000055 19 20 21 22 23 24 1 C -0.000010 -0.000005 -0.000002 0.000000 -0.000281 -0.013062 2 O -0.000000 -0.000000 0.000000 0.000000 0.000003 -0.001024 3 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.007067 4 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.038044 5 C -0.000006 0.000002 0.000000 -0.000000 -0.000103 0.345622 6 C 0.000259 -0.000003 0.000019 -0.000004 0.005224 -0.045665 7 H -0.000363 -0.000077 0.000047 0.000025 0.000044 0.006113 8 O 0.002887 0.001188 -0.000242 -0.000154 -0.038891 0.004774 9 C -0.024573 -0.007719 -0.011763 0.004886 0.368300 -0.000120 10 C 0.000314 -0.000468 0.002397 -0.000293 -0.054244 0.000006 11 C 0.000018 0.000010 0.000194 0.000003 0.005780 -0.000022 12 O -0.000001 0.000000 0.000000 -0.000000 -0.000039 -0.000001 13 H 0.000000 0.000000 -0.000000 0.000000 0.000005 0.000001 14 H 0.000016 0.000020 -0.000014 -0.000016 0.000022 -0.000004 15 H -0.000128 0.000047 -0.000130 0.000004 -0.004700 -0.000006 16 O -0.001482 0.000102 0.005665 0.000018 0.001539 0.000000 17 H 0.000076 -0.000003 -0.000123 -0.000007 -0.000334 0.000000 18 O 0.240404 -0.042298 -0.034668 -0.031894 -0.039276 0.000002 19 C 4.889119 0.360553 0.365090 0.379482 -0.005401 0.000000 20 H 0.360553 0.624005 -0.043582 -0.034643 0.007347 -0.000000 21 H 0.365090 -0.043582 0.585847 -0.030370 0.002179 -0.000000 22 H 0.379482 -0.034643 -0.030370 0.557174 -0.000059 0.000000 23 H -0.005401 0.007347 0.002179 -0.000059 0.613345 -0.000004 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000004 0.637154 25 H -0.000000 0.000000 0.000000 -0.000000 0.000003 -0.038154 26 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000443 27 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000006 28 C -0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 31 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000115 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000039 33 H -0.000000 0.000000 -0.000000 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0.000000 0.000002 8 O 0.002630 -0.000002 0.000000 0.000000 -0.000000 0.000000 9 C -0.000089 0.000000 0.000000 -0.000000 0.000000 0.000000 10 C 0.000014 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000121 -0.000207 -0.000004 -0.000000 0.000000 0.000000 12 O 0.000000 0.000002 -0.000001 0.000000 0.000000 -0.000000 13 H 0.000000 0.000018 0.000012 -0.000000 -0.000000 -0.000000 14 H 0.000006 -0.000012 -0.000000 0.000000 0.000000 0.000000 15 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 16 O -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 O 0.000012 -0.000000 -0.000000 0.000000 -0.000000 0.000000 19 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000003 -0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.038154 -0.000443 -0.000006 -0.000000 -0.000000 0.000001 25 H 0.568381 -0.000045 0.000003 -0.000000 0.000000 -0.000001 26 C -0.000045 4.690964 0.558202 -0.009913 -0.040687 -0.020018 27 C 0.000003 0.558202 4.990607 0.476952 0.001617 -0.060955 28 C -0.000000 -0.009913 0.476952 5.149526 0.461787 -0.067208 29 C 0.000000 -0.040687 0.001617 0.461787 4.470740 0.552944 30 C -0.000001 -0.020018 -0.060955 -0.067208 0.552944 5.004561 31 C -0.000036 0.523327 -0.049184 -0.066174 -0.015173 0.516422 32 H -0.000004 -0.047239 0.007912 0.000240 0.005303 -0.044634 33 H 0.000000 0.004956 0.000647 0.009968 -0.040613 0.339971 34 O -0.000000 0.000169 0.004949 -0.069137 0.288413 -0.055705 35 C 0.000000 -0.000019 0.000401 -0.006009 -0.042241 0.003807 36 H -0.000000 0.000002 -0.000126 0.003534 -0.004593 -0.000125 37 H 0.000000 0.000001 -0.000374 0.006877 -0.005153 0.000310 38 H 0.000000 -0.000000 0.000007 0.000074 0.002690 -0.000074 39 H 0.000000 0.004048 -0.037795 0.345421 -0.048159 0.005806 40 H 0.000000 -0.043933 0.347425 -0.042402 0.003596 0.000747 41 H -0.000272 -0.053884 -0.008618 0.000077 -0.000028 -0.000078 42 H -0.000107 -0.000218 -0.000065 -0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000240 -0.000166 -0.000000 0.000000 -0.000000 -0.000000 2 O 0.000713 0.001233 0.000000 -0.000000 0.000000 0.000000 3 C -0.049251 -0.010674 -0.000210 0.000001 -0.000000 0.000000 4 O -0.001327 0.009218 -0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000169 -0.000473 -0.000000 0.000000 0.000000 0.000000 6 C 0.000010 0.000062 -0.000000 -0.000000 0.000000 0.000000 7 H 0.000047 0.000223 -0.000000 -0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000004 0.000003 0.000000 -0.000000 0.000000 0.000000 12 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.000005 0.000002 -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 16 O -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 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 C -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 24 H 0.000115 0.000039 -0.000000 0.000000 0.000000 0.000000 25 H -0.000036 -0.000004 0.000000 -0.000000 0.000000 -0.000000 26 C 0.523327 -0.047239 0.004956 0.000169 -0.000019 0.000002 27 C -0.049184 0.007912 0.000647 0.004949 0.000401 -0.000126 28 C -0.066174 0.000240 0.009968 -0.069137 -0.006009 0.003534 29 C -0.015173 0.005303 -0.040613 0.288413 -0.042241 -0.004593 30 C 0.516422 -0.044634 0.339971 -0.055705 0.003807 -0.000125 31 C 4.959619 0.356430 -0.043475 0.003613 -0.000105 0.000005 32 H 0.356430 0.585729 -0.008736 -0.000060 0.000003 -0.000000 33 H -0.043475 -0.008736 0.606470 -0.000904 -0.000205 0.000027 34 O 0.003613 -0.000060 -0.000904 8.214485 0.248436 -0.038039 35 C -0.000105 0.000003 -0.000205 0.248436 4.895858 0.363582 36 H 0.000005 -0.000000 0.000027 -0.038039 0.363582 0.603829 37 H -0.000029 0.000000 0.000045 -0.036858 0.358753 -0.043047 38 H 0.000004 -0.000000 -0.000036 -0.031934 0.381637 -0.035116 39 H 0.001471 0.000023 -0.000246 -0.009033 0.006133 0.001978 40 H 0.007883 -0.000233 0.000025 -0.000056 -0.000010 0.000002 41 H 0.010252 0.000485 0.000003 -0.000000 0.000000 -0.000000 42 H 0.000067 0.000008 -0.000000 -0.000000 0.000000 -0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000000 -0.000028 -0.011903 0.339695 2 O -0.000000 -0.000000 0.000001 0.000271 -0.053789 -0.043368 3 C -0.000000 -0.000000 -0.000223 -0.011263 0.351481 -0.006354 4 O 0.000000 0.000000 0.000000 0.000077 -0.055266 -0.001583 5 C -0.000000 -0.000000 -0.000000 -0.000016 -0.010258 -0.009266 6 C -0.000000 0.000000 0.000000 -0.000001 -0.001382 -0.050371 7 H -0.000000 0.000000 0.000000 0.000000 0.000379 0.006023 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000063 0.004480 9 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000451 10 C 0.000000 0.000000 -0.000000 -0.000000 0.000027 -0.002205 11 C -0.000000 0.000000 0.000000 0.000001 0.000097 -0.042818 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000015 0.001293 13 H 0.000000 0.000000 -0.000000 0.000002 0.000045 -0.000254 14 H -0.000000 0.000000 0.000000 -0.000000 0.000017 0.005955 15 H -0.000000 0.000000 0.000000 0.000000 -0.000005 0.005607 16 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000019 17 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 18 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000055 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000002 20 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 22 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000123 24 H -0.000000 0.000000 -0.000000 0.000005 0.013710 0.006710 25 H 0.000000 0.000000 0.000000 0.000000 -0.000272 -0.000107 26 C 0.000001 -0.000000 0.004048 -0.043933 -0.053884 -0.000218 27 C -0.000374 0.000007 -0.037795 0.347425 -0.008618 -0.000065 28 C 0.006877 0.000074 0.345421 -0.042402 0.000077 -0.000000 29 C -0.005153 0.002690 -0.048159 0.003596 -0.000028 -0.000000 30 C 0.000310 -0.000074 0.005806 0.000747 -0.000078 0.000000 31 C -0.000029 0.000004 0.001471 0.007883 0.010252 0.000067 32 H 0.000000 -0.000000 0.000023 -0.000233 0.000485 0.000008 33 H 0.000045 -0.000036 -0.000246 0.000025 0.000003 -0.000000 34 O -0.036858 -0.031934 -0.009033 -0.000056 -0.000000 -0.000000 35 C 0.358753 0.381637 0.006133 -0.000010 0.000000 0.000000 36 H -0.043047 -0.035116 0.001978 0.000002 -0.000000 -0.000000 37 H 0.598809 -0.030961 0.002061 0.000003 0.000000 0.000000 38 H -0.030961 0.546687 -0.000138 -0.000000 -0.000000 0.000000 39 H 0.002061 -0.000138 0.611332 -0.008060 -0.000004 0.000000 40 H 0.000003 -0.000000 -0.008060 0.614201 0.007827 0.000001 41 H 0.000000 -0.000000 -0.000004 0.007827 0.687646 0.014138 42 H 0.000000 0.000000 0.000000 0.000001 0.014138 0.649374 Mulliken charges: 1 1 C 0.110425 2 O -0.514701 3 C 0.287465 4 O -0.482407 5 C -0.066796 6 C 0.129745 7 H 0.159798 8 O -0.500120 9 C 0.317460 10 C 0.142553 11 C 0.072593 12 O -0.654312 13 H 0.413388 14 H 0.149210 15 H 0.128081 16 O -0.646715 17 H 0.414211 18 O -0.463586 19 C -0.206255 20 H 0.135525 21 H 0.159457 22 H 0.155845 23 H 0.139665 24 H 0.129371 25 H 0.160125 26 C 0.152597 27 C -0.187677 28 C -0.201740 29 C 0.408850 30 C -0.183675 31 C -0.154820 32 H 0.145307 33 H 0.132314 34 O -0.518340 35 C -0.210022 36 H 0.148086 37 H 0.149562 38 H 0.167161 39 H 0.125382 40 H 0.123936 41 H 0.109257 42 H 0.123795 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234221 2 O -0.514701 3 C 0.396722 4 O -0.482407 5 C 0.222701 6 C 0.289543 8 O -0.500120 9 C 0.457125 10 C 0.270634 11 C 0.221803 12 O -0.240924 16 O -0.232504 18 O -0.463586 19 C 0.244572 26 C 0.152597 27 C -0.063740 28 C -0.076357 29 C 0.408850 30 C -0.051361 31 C -0.009513 34 O -0.518340 35 C 0.254787 Electronic spatial extent (au): = 9924.3204 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4855 Y= 1.0283 Z= -1.3803 Tot= 2.2736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.4287 YY= -128.6953 ZZ= -124.8916 XY= -8.6564 XZ= 6.5602 YZ= -1.6260 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.5765 YY= -7.6901 ZZ= -3.8864 XY= -8.6564 XZ= 6.5602 YZ= -1.6260 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -87.9851 YYY= 17.9062 ZZZ= 4.9697 XYY= 10.3002 XXY= 17.4556 XXZ= -20.2391 XZZ= 19.3420 YZZ= -0.2893 YYZ= 9.9986 XYZ= 1.7187 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9231.4091 YYYY= -1138.6973 ZZZZ= -692.6195 XXXY= -352.8106 XXXZ= 239.1569 YYYX= 30.7441 YYYZ= 27.7163 ZZZX= 29.9869 ZZZY= -11.0754 XXYY= -2002.5015 XXZZ= -1922.2328 YYZZ= -315.1310 XXYZ= -60.4168 YYXZ= 12.5204 ZZXY= 8.2748 N-N= 1.915284084995D+03 E-N=-6.424557037973D+03 KE= 1.100914135406D+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 -0.004098534 0.008307650 -0.006137486 2 8 -0.002679245 -0.011143963 0.009656055 3 6 0.001698252 0.005372148 0.000418707 4 8 0.004389021 -0.005989056 0.011395850 5 6 0.009154031 0.008266500 -0.010780301 6 6 0.003283456 0.006011189 0.004460437 7 1 0.005169878 -0.012793157 -0.001647402 8 8 -0.002296302 -0.011731474 -0.010695633 9 6 0.008679900 0.015090246 -0.000930826 10 6 -0.006817572 -0.012302922 0.003380592 11 6 0.015119352 0.004011608 0.011115762 12 8 -0.010428165 -0.011057890 -0.032899828 13 1 0.000381974 -0.001926351 0.029368593 14 1 0.011142440 -0.002716668 -0.010284790 15 1 0.003960472 0.009353846 0.008380732 16 8 0.007285912 0.027428197 -0.023152844 17 1 -0.014675066 -0.020477636 0.013961640 18 8 -0.004363487 -0.011018621 -0.004682944 19 6 -0.008150577 0.006520326 -0.006281598 20 1 -0.009606625 -0.002785767 0.002126630 21 1 0.007199037 0.009156275 0.003452163 22 1 0.008301141 -0.010236377 -0.003293702 23 1 -0.001391294 0.000404185 0.015130547 24 1 -0.006763155 0.006896955 -0.000524278 25 1 -0.005915546 -0.012320276 0.005210228 26 6 0.005278345 0.001976234 -0.064513009 27 6 0.013781410 -0.052444561 -0.035848002 28 6 0.012155268 -0.069829398 0.039157802 29 6 0.003089730 -0.005508141 0.045863946 30 6 -0.018399008 0.068337919 0.039680082 31 6 -0.013566401 0.060667343 -0.026960986 32 1 0.003437867 -0.010196903 0.003872396 33 1 0.001961998 -0.008785671 -0.002655196 34 8 -0.001370699 0.007669175 -0.003192433 35 6 0.001781869 -0.006696224 0.005766623 36 1 0.011401908 0.004672740 0.000843994 37 1 -0.011612364 -0.001596874 0.003443541 38 1 -0.002169135 -0.000781000 -0.014908432 39 1 -0.001950895 0.009055787 -0.002569273 40 1 -0.001128678 0.007109051 0.005018620 41 1 -0.006439838 0.006312084 0.000129084 42 1 -0.004830675 0.009719475 0.000124935 ------------------------------------------------------------------- Cartesian Forces: Max 0.069829398 RMS 0.017330337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063904919 RMS 0.010859521 Search for a local minimum. Step number 1 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00513 0.00583 0.00703 0.01084 0.01365 Eigenvalues --- 0.01491 0.01495 0.01588 0.01598 0.01625 Eigenvalues --- 0.01872 0.02021 0.02354 0.02641 0.02793 Eigenvalues --- 0.02807 0.02826 0.02831 0.02837 0.02841 Eigenvalues --- 0.02851 0.02862 0.03329 0.04030 0.04302 Eigenvalues --- 0.04741 0.04878 0.05127 0.05239 0.05444 Eigenvalues --- 0.05749 0.06151 0.06337 0.06527 0.06779 Eigenvalues --- 0.06825 0.07056 0.07248 0.07275 0.09538 Eigenvalues --- 0.09941 0.10179 0.10254 0.10295 0.10589 Eigenvalues --- 0.10636 0.11275 0.11367 0.12102 0.14067 Eigenvalues --- 0.14994 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16500 0.17679 Eigenvalues --- 0.18527 0.19561 0.19589 0.20787 0.21997 Eigenvalues --- 0.22949 0.23376 0.23998 0.24991 0.24998 Eigenvalues --- 0.25000 0.25000 0.28100 0.28436 0.28486 Eigenvalues --- 0.28603 0.30450 0.31553 0.31626 0.31670 Eigenvalues --- 0.31738 0.31739 0.31777 0.31846 0.31898 Eigenvalues --- 0.31958 0.31994 0.31995 0.32021 0.32071 Eigenvalues --- 0.32093 0.33283 0.33334 0.33340 0.33417 Eigenvalues --- 0.39036 0.39943 0.40059 0.40634 0.41075 Eigenvalues --- 0.41757 0.43060 0.43195 0.43243 0.44339 Eigenvalues --- 0.44469 0.49611 0.50003 0.50306 0.55762 Eigenvalues --- 0.56085 0.56508 0.56922 0.59197 0.59423 RFO step: Lambda=-5.45886085D-02 EMin= 5.12793992D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.03956004 RMS(Int)= 0.00050979 Iteration 2 RMS(Cart)= 0.00090799 RMS(Int)= 0.00012342 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00012342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67299 0.00847 0.00000 0.01553 0.01560 2.68859 R2 2.89546 -0.00274 0.00000 -0.00460 -0.00453 2.89093 R3 2.89312 -0.00552 0.00000 -0.01188 -0.01190 2.88123 R4 2.11533 -0.01026 0.00000 -0.02479 -0.02479 2.09055 R5 2.68892 0.00084 0.00000 0.00171 0.00175 2.69067 R6 2.69514 -0.00594 0.00000 -0.01174 -0.01174 2.68340 R7 2.87075 -0.00724 0.00000 -0.01807 -0.01807 2.85268 R8 2.11451 -0.00831 0.00000 -0.02006 -0.02006 2.09445 R9 2.67929 0.00594 0.00000 0.01103 0.01097 2.69026 R10 2.89519 -0.00234 0.00000 -0.00621 -0.00625 2.88894 R11 2.11030 -0.00881 0.00000 -0.02113 -0.02113 2.08917 R12 2.11127 -0.01444 0.00000 -0.03468 -0.03468 2.07659 R13 2.11324 -0.01338 0.00000 -0.03221 -0.03221 2.08103 R14 2.68055 0.00495 0.00000 0.00846 0.00848 2.68903 R15 2.69513 -0.00307 0.00000 -0.00760 -0.00759 2.68754 R16 2.90819 -0.00078 0.00000 -0.00411 -0.00418 2.90402 R17 2.69234 -0.00651 0.00000 -0.01234 -0.01234 2.67999 R18 2.11669 -0.01517 0.00000 -0.03672 -0.03672 2.07996 R19 2.89534 -0.00278 0.00000 -0.00620 -0.00624 2.88910 R20 2.11254 -0.00923 0.00000 -0.02221 -0.02221 2.09033 R21 2.66051 0.01058 0.00000 0.01903 0.01903 2.67954 R22 2.65898 0.01474 0.00000 0.02644 0.02644 2.68542 R23 2.11327 -0.01196 0.00000 -0.02881 -0.02881 2.08446 R24 1.78100 0.02943 0.00000 0.04063 0.04063 1.82163 R25 1.78282 0.02879 0.00000 0.03989 0.03989 1.82270 R26 2.67370 0.00529 0.00000 0.00974 0.00974 2.68344 R27 2.10805 -0.00934 0.00000 -0.02232 -0.02232 2.08573 R28 2.10714 -0.01161 0.00000 -0.02770 -0.02770 2.07944 R29 2.10674 -0.01346 0.00000 -0.03210 -0.03210 2.07465 R30 2.53748 0.05909 0.00000 0.08543 0.08538 2.62286 R31 2.53802 0.06390 0.00000 0.09257 0.09253 2.63055 R32 2.53885 0.05685 0.00000 0.08220 0.08219 2.62104 R33 2.08459 -0.00872 0.00000 -0.02014 -0.02014 2.06445 R34 2.54694 0.05729 0.00000 0.08397 0.08401 2.63094 R35 2.08325 -0.00943 0.00000 -0.02174 -0.02174 2.06152 R36 2.54609 0.05837 0.00000 0.08552 0.08556 2.63166 R37 2.59862 -0.00783 0.00000 -0.01265 -0.01265 2.58597 R38 2.53264 0.05470 0.00000 0.07834 0.07835 2.61098 R39 2.08470 -0.00913 0.00000 -0.02108 -0.02108 2.06362 R40 2.08558 -0.01126 0.00000 -0.02603 -0.02603 2.05955 R41 2.67430 0.00072 0.00000 0.00133 0.00133 2.67562 R42 2.10922 -0.01103 0.00000 -0.02640 -0.02640 2.08281 R43 2.10854 -0.01123 0.00000 -0.02687 -0.02687 2.08167 R44 2.10853 -0.01463 0.00000 -0.03498 -0.03498 2.07354 A1 1.89175 0.00054 0.00000 0.00905 0.00896 1.90072 A2 1.91440 0.00091 0.00000 0.00838 0.00821 1.92261 A3 1.90728 0.00116 0.00000 0.00464 0.00468 1.91196 A4 1.89628 0.00241 0.00000 0.01425 0.01402 1.91030 A5 1.94031 -0.00296 0.00000 -0.02087 -0.02082 1.91949 A6 1.91359 -0.00200 0.00000 -0.01484 -0.01478 1.89881 A7 1.95053 -0.00434 0.00000 -0.01398 -0.01397 1.93656 A8 1.89184 0.00669 0.00000 0.03216 0.03227 1.92411 A9 1.89431 0.00007 0.00000 0.00351 0.00354 1.89784 A10 1.92616 -0.00415 0.00000 -0.02411 -0.02408 1.90208 A11 1.92157 -0.00458 0.00000 -0.01275 -0.01293 1.90865 A12 1.90599 -0.00108 0.00000 -0.00895 -0.00880 1.89719 A13 1.92372 0.00308 0.00000 0.01040 0.01036 1.93408 A14 1.96553 -0.00286 0.00000 -0.00609 -0.00604 1.95949 A15 1.88085 0.00189 0.00000 0.00568 0.00547 1.88632 A16 1.91460 0.00230 0.00000 0.01336 0.01348 1.92808 A17 1.88664 -0.00239 0.00000 -0.00951 -0.00952 1.87713 A18 1.95367 -0.00559 0.00000 -0.02425 -0.02414 1.92952 A19 1.93773 0.00340 0.00000 0.01460 0.01465 1.95238 A20 1.88929 0.00049 0.00000 0.00065 0.00070 1.88999 A21 1.86838 0.00200 0.00000 0.00990 0.00989 1.87827 A22 1.92678 -0.00230 0.00000 -0.01594 -0.01590 1.91088 A23 1.93790 -0.00144 0.00000 -0.00553 -0.00559 1.93231 A24 1.88830 0.00012 0.00000 -0.00038 -0.00038 1.88793 A25 1.93423 0.00008 0.00000 0.00132 0.00139 1.93562 A26 1.90747 0.00154 0.00000 0.01044 0.01037 1.91784 A27 1.96743 0.00055 0.00000 0.00208 0.00200 1.96942 A28 1.94975 -0.00127 0.00000 -0.00405 -0.00412 1.94563 A29 1.85561 0.01009 0.00000 0.04951 0.04964 1.90525 A30 1.85485 -0.00250 0.00000 -0.01320 -0.01328 1.84157 A31 1.94172 -0.00714 0.00000 -0.02104 -0.02119 1.92053 A32 1.92658 0.00097 0.00000 -0.00587 -0.00601 1.92057 A33 1.93246 0.00036 0.00000 -0.00318 -0.00342 1.92904 A34 1.94696 0.00111 0.00000 0.00073 0.00060 1.94756 A35 1.90449 0.00020 0.00000 -0.01107 -0.01116 1.89334 A36 1.92477 -0.00792 0.00000 -0.02888 -0.02877 1.89600 A37 1.91391 -0.00475 0.00000 -0.02335 -0.02367 1.89024 A38 1.90173 0.00782 0.00000 0.03518 0.03526 1.93700 A39 1.87039 0.00360 0.00000 0.02834 0.02829 1.89868 A40 1.86984 0.00157 0.00000 0.01089 0.01087 1.88071 A41 1.91995 0.00641 0.00000 0.03294 0.03308 1.95303 A42 1.93483 -0.00299 0.00000 -0.01662 -0.01695 1.91788 A43 1.90312 -0.00626 0.00000 -0.02696 -0.02714 1.87598 A44 1.95253 -0.00221 0.00000 -0.02671 -0.02671 1.92582 A45 1.88360 0.00352 0.00000 0.02670 0.02632 1.90992 A46 1.86194 0.00095 0.00000 0.00395 0.00395 1.86589 A47 1.86100 -0.00137 0.00000 -0.00574 -0.00574 1.85526 A48 1.97132 0.00973 0.00000 0.02863 0.02863 1.99995 A49 1.91794 0.00533 0.00000 0.02240 0.02232 1.94026 A50 1.92591 0.00478 0.00000 0.02043 0.02034 1.94626 A51 1.88550 -0.00417 0.00000 -0.01803 -0.01797 1.86753 A52 1.93817 -0.00443 0.00000 -0.01736 -0.01756 1.92061 A53 1.90402 -0.00130 0.00000 -0.00641 -0.00635 1.89767 A54 1.89120 -0.00037 0.00000 -0.00180 -0.00175 1.88946 A55 2.12100 -0.00436 0.00000 -0.01372 -0.01368 2.10732 A56 2.11220 -0.00100 0.00000 -0.00384 -0.00379 2.10841 A57 2.04993 0.00537 0.00000 0.01753 0.01744 2.06737 A58 2.11627 -0.00122 0.00000 -0.00270 -0.00276 2.11351 A59 2.08817 0.00140 0.00000 0.00466 0.00469 2.09285 A60 2.07870 -0.00018 0.00000 -0.00191 -0.00189 2.07681 A61 2.12920 -0.00904 0.00000 -0.02898 -0.02895 2.10025 A62 2.04676 0.00644 0.00000 0.02253 0.02251 2.06927 A63 2.10722 0.00260 0.00000 0.00646 0.00645 2.11366 A64 2.02199 0.01570 0.00000 0.04661 0.04668 2.06867 A65 2.19359 -0.00549 0.00000 -0.01628 -0.01634 2.17725 A66 2.06733 -0.01018 0.00000 -0.03006 -0.03013 2.03719 A67 2.14079 -0.00963 0.00000 -0.03029 -0.03024 2.11055 A68 2.07193 0.00254 0.00000 0.00567 0.00564 2.07757 A69 2.07045 0.00709 0.00000 0.02464 0.02461 2.09506 A70 2.10765 -0.00115 0.00000 -0.00190 -0.00193 2.10572 A71 2.10124 -0.00108 0.00000 -0.00596 -0.00594 2.09529 A72 2.07425 0.00223 0.00000 0.00787 0.00789 2.08214 A73 2.07410 -0.00542 0.00000 -0.01593 -0.01593 2.05817 A74 1.92319 0.00609 0.00000 0.02523 0.02523 1.94843 A75 1.92753 0.00463 0.00000 0.01908 0.01907 1.94660 A76 1.88013 -0.00663 0.00000 -0.02724 -0.02712 1.85301 A77 1.95289 -0.00655 0.00000 -0.02816 -0.02827 1.92462 A78 1.88920 0.00081 0.00000 0.00388 0.00402 1.89322 A79 1.88869 0.00142 0.00000 0.00633 0.00644 1.89513 D1 -1.07755 0.00393 0.00000 0.02617 0.02616 -1.05139 D2 3.13777 0.00018 0.00000 -0.00113 -0.00114 3.13663 D3 1.03951 0.00135 0.00000 0.00907 0.00906 1.04858 D4 1.01066 -0.00017 0.00000 -0.00411 -0.00421 1.00645 D5 -1.04087 -0.00022 0.00000 -0.00079 -0.00082 -1.04169 D6 3.12399 0.00034 0.00000 0.00052 0.00044 3.12443 D7 3.08998 0.00261 0.00000 0.01921 0.01924 3.10922 D8 1.03845 0.00255 0.00000 0.02253 0.02263 1.06108 D9 -1.07988 0.00312 0.00000 0.02384 0.02389 -1.05598 D10 -1.08591 -0.00014 0.00000 -0.00291 -0.00295 -1.08885 D11 -3.13744 -0.00020 0.00000 0.00041 0.00044 -3.13700 D12 1.02742 0.00037 0.00000 0.00172 0.00170 1.02912 D13 3.07747 0.00045 0.00000 -0.00041 -0.00039 3.07708 D14 -1.13934 -0.00263 0.00000 -0.00832 -0.00808 -1.14742 D15 0.94260 0.00396 0.00000 0.03547 0.03548 0.97808 D16 1.01241 -0.00215 0.00000 -0.02455 -0.02470 0.98771 D17 3.07879 -0.00523 0.00000 -0.03247 -0.03239 3.04640 D18 -1.12246 0.00137 0.00000 0.01133 0.01117 -1.11129 D19 -1.11130 0.00120 0.00000 0.00128 0.00121 -1.11009 D20 0.95508 -0.00187 0.00000 -0.00663 -0.00648 0.94860 D21 3.03702 0.00472 0.00000 0.03716 0.03708 3.07410 D22 1.08590 -0.00041 0.00000 -0.01716 -0.01723 1.06867 D23 -3.11044 -0.00203 0.00000 -0.01198 -0.01180 -3.12224 D24 -1.00064 -0.00074 0.00000 -0.01174 -0.01156 -1.01220 D25 -1.08729 0.00082 0.00000 0.01308 0.01319 -1.07410 D26 3.12625 -0.00061 0.00000 -0.00303 -0.00289 3.12336 D27 1.01187 -0.00085 0.00000 -0.00217 -0.00212 1.00974 D28 1.77001 -0.00278 0.00000 -0.01646 -0.01645 1.75356 D29 -1.36027 -0.00258 0.00000 -0.01379 -0.01381 -1.37408 D30 -2.44504 0.00272 0.00000 0.01724 0.01726 -2.42778 D31 0.70787 0.00291 0.00000 0.01992 0.01990 0.72777 D32 -0.34130 0.00040 0.00000 0.00458 0.00461 -0.33669 D33 2.81161 0.00059 0.00000 0.00726 0.00725 2.81885 D34 1.06477 -0.00415 0.00000 -0.02325 -0.02318 1.04159 D35 -1.06626 0.00012 0.00000 -0.00522 -0.00520 -1.07146 D36 -3.12285 -0.00037 0.00000 -0.00797 -0.00800 -3.13084 D37 -0.99646 0.00062 0.00000 0.00705 0.00703 -0.98943 D38 1.08012 -0.00093 0.00000 -0.00656 -0.00655 1.07357 D39 -3.11211 0.00107 0.00000 0.00678 0.00677 -3.10534 D40 1.11024 0.00129 0.00000 0.01251 0.01249 1.12272 D41 -3.09637 -0.00026 0.00000 -0.00109 -0.00110 -3.09746 D42 -1.00542 0.00174 0.00000 0.01224 0.01223 -0.99319 D43 -3.05946 0.00043 0.00000 0.00682 0.00679 -3.05267 D44 -0.98288 -0.00112 0.00000 -0.00679 -0.00680 -0.98968 D45 1.10807 0.00088 0.00000 0.00655 0.00653 1.11460 D46 1.05448 -0.00073 0.00000 0.00069 0.00071 1.05519 D47 3.12861 0.00089 0.00000 0.01036 0.01036 3.13897 D48 -1.07513 0.00205 0.00000 0.01729 0.01737 -1.05777 D49 -0.97023 -0.00081 0.00000 -0.01849 -0.01847 -0.98869 D50 1.15108 -0.00379 0.00000 -0.01464 -0.01445 1.13662 D51 -3.07253 0.00031 0.00000 -0.00065 -0.00065 -3.07318 D52 0.93301 -0.00006 0.00000 0.00469 0.00464 0.93765 D53 -1.18435 0.00505 0.00000 0.04096 0.04103 -1.14332 D54 3.04879 0.00517 0.00000 0.02997 0.02984 3.07863 D55 -1.13774 -0.00720 0.00000 -0.04115 -0.04106 -1.17880 D56 3.02809 -0.00209 0.00000 -0.00487 -0.00467 3.02342 D57 0.97805 -0.00197 0.00000 -0.01587 -0.01586 0.96219 D58 2.99284 -0.00335 0.00000 -0.01816 -0.01822 2.97462 D59 0.87548 0.00176 0.00000 0.01811 0.01817 0.89365 D60 -1.17456 0.00188 0.00000 0.00711 0.00697 -1.16759 D61 2.24332 0.00177 0.00000 0.01263 0.01283 2.25615 D62 -1.91344 0.00248 0.00000 0.02701 0.02683 -1.88661 D63 0.23580 -0.00105 0.00000 0.00236 0.00233 0.23813 D64 -0.95514 0.00182 0.00000 0.01689 0.01687 -0.93826 D65 -3.03242 -0.00329 0.00000 -0.01378 -0.01358 -3.04599 D66 1.16865 -0.00220 0.00000 -0.01277 -0.01293 1.15572 D67 1.15674 -0.00042 0.00000 -0.01233 -0.01220 1.14454 D68 -0.92055 -0.00552 0.00000 -0.04301 -0.04265 -0.96319 D69 -3.00266 -0.00443 0.00000 -0.04200 -0.04200 -3.04466 D70 -3.08427 0.00573 0.00000 0.02880 0.02866 -3.05561 D71 1.12164 0.00062 0.00000 -0.00188 -0.00179 1.11985 D72 -0.96048 0.00171 0.00000 -0.00087 -0.00114 -0.96162 D73 -2.93785 -0.00128 0.00000 -0.00767 -0.00765 -2.94550 D74 -0.79534 0.00015 0.00000 -0.00219 -0.00280 -0.79815 D75 1.27432 0.00074 0.00000 0.00491 0.00551 1.27983 D76 1.04634 0.00007 0.00000 -0.00118 -0.00060 1.04574 D77 3.09211 0.00197 0.00000 0.01513 0.01515 3.10726 D78 -1.06662 -0.00229 0.00000 -0.01711 -0.01770 -1.08432 D79 -1.19901 0.00020 0.00000 0.00785 0.00764 -1.19136 D80 0.94405 0.00141 0.00000 0.01477 0.01497 0.95902 D81 3.00865 0.00119 0.00000 0.01348 0.01348 3.02213 D82 3.12134 0.00112 0.00000 0.01205 0.01205 3.13340 D83 -0.00981 0.00061 0.00000 0.00652 0.00652 -0.00328 D84 -0.03118 0.00089 0.00000 0.00934 0.00935 -0.02183 D85 3.12086 0.00039 0.00000 0.00382 0.00382 3.12468 D86 -3.11795 -0.00107 0.00000 -0.01161 -0.01163 -3.12958 D87 0.01348 -0.00091 0.00000 -0.01001 -0.01004 0.00344 D88 0.03451 -0.00083 0.00000 -0.00885 -0.00885 0.02566 D89 -3.11724 -0.00067 0.00000 -0.00725 -0.00727 -3.12451 D90 0.00812 -0.00045 0.00000 -0.00505 -0.00503 0.00309 D91 -3.12827 -0.00066 0.00000 -0.00739 -0.00739 -3.13566 D92 3.13933 0.00006 0.00000 0.00048 0.00049 3.13982 D93 0.00294 -0.00015 0.00000 -0.00186 -0.00187 0.00107 D94 0.01187 -0.00002 0.00000 0.00008 0.00014 0.01201 D95 -3.10364 -0.00104 0.00000 -0.01195 -0.01202 -3.11566 D96 -3.13510 0.00021 0.00000 0.00254 0.00261 -3.13250 D97 0.03257 -0.00081 0.00000 -0.00949 -0.00956 0.02301 D98 -0.00837 0.00006 0.00000 0.00028 0.00022 -0.00815 D99 3.13948 -0.00006 0.00000 -0.00103 -0.00109 3.13839 D100 3.10913 0.00105 0.00000 0.01150 0.01151 3.12064 D101 -0.02621 0.00092 0.00000 0.01019 0.01020 -0.01600 D102 0.15338 -0.00027 0.00000 -0.00492 -0.00509 0.14829 D103 -2.96152 -0.00167 0.00000 -0.01827 -0.01810 -2.97962 D104 -0.01523 0.00041 0.00000 0.00437 0.00433 -0.01090 D105 3.13637 0.00028 0.00000 0.00287 0.00284 3.13920 D106 3.12011 0.00052 0.00000 0.00561 0.00559 3.12569 D107 -0.01148 0.00039 0.00000 0.00411 0.00409 -0.00739 D108 -1.23458 0.00087 0.00000 0.00794 0.00775 -1.22684 D109 0.93183 0.00000 0.00000 0.00299 0.00316 0.93499 D110 2.99112 0.00038 0.00000 0.00518 0.00521 2.99633 Item Value Threshold Converged? Maximum Force 0.063905 0.000450 NO RMS Force 0.010860 0.000300 NO Maximum Displacement 0.169425 0.001800 NO RMS Displacement 0.039442 0.001200 NO Predicted change in Energy=-3.012862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005456 0.010500 0.002208 2 8 0 -0.012274 0.000014 1.424893 3 6 0 1.314866 0.008438 1.940593 4 8 0 1.994283 1.185609 1.529445 5 6 0 2.112301 1.273755 0.113460 6 6 0 0.703726 1.277071 -0.480686 7 1 0 0.172491 2.163367 -0.099921 8 8 0 0.752457 1.315680 -1.902302 9 6 0 -0.538461 1.316683 -2.499080 10 6 0 -1.365103 0.100150 -2.053795 11 6 0 -1.434070 -0.005839 -0.530186 12 8 0 -2.102789 -1.219844 -0.216458 13 1 0 -2.113915 -1.293517 0.744622 14 1 0 -2.000079 0.843542 -0.111974 15 1 0 -0.880918 -0.814628 -2.444083 16 8 0 -2.663177 0.204583 -2.614759 17 1 0 -3.201718 -0.465615 -2.177571 18 8 0 -1.211477 2.515390 -2.150627 19 6 0 -1.766928 3.222143 -3.249907 20 1 0 -0.975598 3.640273 -3.895792 21 1 0 -2.438920 2.583202 -3.842395 22 1 0 -2.356787 4.049665 -2.834501 23 1 0 -0.361022 1.275256 -3.584563 24 1 0 2.697317 0.421976 -0.279535 25 1 0 2.655699 2.200729 -0.116713 26 6 0 1.249556 -0.030869 3.448243 27 6 0 1.454446 -1.218606 4.136520 28 6 0 1.405672 -1.261237 5.522002 29 6 0 1.144672 -0.105025 6.252325 30 6 0 0.921225 1.082554 5.560155 31 6 0 0.966277 1.119115 4.179701 32 1 0 0.785105 2.062537 3.664973 33 1 0 0.712737 1.993835 6.124605 34 8 0 1.104535 -0.037887 7.618525 35 6 0 1.522922 -1.175142 8.350860 36 1 0 0.805521 -2.006429 8.255505 37 1 0 2.529838 -1.503279 8.047689 38 1 0 1.558119 -0.865196 9.402859 39 1 0 1.578403 -2.215922 6.020820 40 1 0 1.662617 -2.138638 3.585449 41 1 0 1.860203 -0.872486 1.546905 42 1 0 0.524610 -0.885507 -0.372007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.422740 0.000000 3 C 2.345334 1.423840 0.000000 4 O 2.777101 2.332990 1.419995 0.000000 5 C 2.468417 2.802871 2.361216 1.423625 0.000000 6 C 1.529812 2.403073 2.800985 2.390508 1.528759 7 H 2.162621 2.653167 3.180007 2.632446 2.144715 8 O 2.430038 3.658691 4.097930 3.651840 2.431919 9 C 2.871698 4.172296 4.985682 4.760355 3.722062 10 C 2.466541 3.733824 4.811006 5.030239 4.262239 11 C 1.524681 2.417410 3.696161 4.173157 3.824708 12 O 2.441387 2.924438 4.223969 5.061658 4.908550 13 H 2.587903 2.559860 3.857716 4.862027 4.984992 14 H 2.164605 2.650446 3.987391 4.331996 4.140962 15 H 2.726098 4.048105 4.972352 5.296853 4.456650 16 O 3.734925 4.836106 6.050994 6.311004 5.602811 17 H 3.897976 4.833954 6.130542 6.592947 6.042601 18 O 3.516199 4.533161 5.422666 5.058472 4.208949 19 C 4.898335 5.942616 6.838615 6.413766 5.491528 20 H 5.413947 6.518371 7.245678 6.654229 5.586558 21 H 5.226998 6.348684 7.359570 7.103746 6.170660 22 H 5.467223 6.327626 7.253557 6.795488 6.030664 23 H 3.819811 5.180976 5.911072 5.631036 4.448899 24 H 2.748395 3.228779 2.647858 2.085617 1.105539 25 H 3.448621 3.786525 3.291881 2.043960 1.098882 26 C 3.667687 2.384768 1.509575 2.390863 3.683361 27 C 4.553521 3.315000 2.519367 3.587272 4.778037 28 C 5.837527 4.515266 3.800896 4.719537 6.014801 29 C 6.356108 4.965246 4.316581 4.969223 6.365768 30 C 5.735749 4.375353 3.796039 4.172374 5.578683 31 C 4.429982 3.130323 2.523633 2.843427 4.227481 32 H 4.272200 3.147662 2.733762 2.606069 3.872579 33 H 6.475582 5.156381 4.670152 4.838501 6.213788 34 O 7.696928 6.293630 5.682015 6.274193 7.685180 35 C 8.569812 7.190747 6.521937 7.233743 8.613896 36 H 8.534788 7.166022 6.648100 7.539374 8.874693 37 H 8.570240 7.251459 6.407657 7.071383 8.416546 38 H 9.569945 8.176959 7.517168 8.147803 9.548568 39 H 6.609785 5.344453 4.654619 5.649409 6.881845 40 H 4.498987 3.470893 2.726979 3.922726 4.888900 41 H 2.578069 2.069376 1.108337 2.062532 2.593196 42 H 1.106271 2.073944 2.602261 3.172536 2.723757 6 7 8 9 10 6 C 0.000000 7 H 1.101233 0.000000 8 O 1.422975 2.074490 0.000000 9 C 2.370340 2.641645 1.422187 0.000000 10 C 2.853045 3.230895 2.446329 1.536740 0.000000 11 C 2.493688 2.733427 2.900003 2.535295 1.528847 12 O 3.765757 4.078798 4.174133 3.753858 2.379573 13 H 4.006045 4.229769 4.693634 4.451606 3.214679 14 H 2.763052 2.542074 3.317325 2.838743 2.174050 15 H 3.277381 3.933601 2.738550 2.159349 1.106154 16 O 4.128018 4.266410 3.661788 2.400951 1.417950 17 H 4.600964 4.755362 4.345606 3.220698 1.925764 18 O 2.826684 2.498936 2.314737 1.418192 2.422058 19 C 4.189991 3.847696 3.434814 2.388232 3.367342 20 H 4.479710 4.231784 3.516235 2.746081 4.009631 21 H 4.783648 4.582776 3.944041 2.649586 3.243104 22 H 4.753364 4.175320 4.243945 3.299698 4.146277 23 H 3.281424 3.635396 2.017789 1.100670 2.175386 24 H 2.178545 3.072369 2.685994 4.024568 4.444641 25 H 2.189935 2.483546 2.755715 4.081649 4.932703 26 C 4.176735 4.308621 5.539732 6.354805 6.093113 27 C 5.301940 5.570330 6.586559 7.377706 6.928850 28 C 6.554998 6.697363 7.885904 8.646564 8.180664 29 C 6.887529 6.814820 8.286747 9.024483 8.679441 30 C 6.047884 5.810785 7.468005 8.193703 8.010284 31 C 4.670448 4.476128 6.088934 6.849042 6.732763 32 H 4.220198 3.815743 5.617243 6.348518 6.417061 33 H 6.644073 6.250227 8.055601 8.740250 8.648103 34 O 8.215046 8.080139 9.623006 10.339256 9.983583 35 C 9.202208 9.186131 10.579468 11.321647 10.873081 36 H 9.333422 9.359545 10.687389 11.336246 10.743880 37 H 9.154136 9.240397 10.493233 11.340237 10.944475 38 H 10.149076 10.069508 11.541749 12.280569 11.863053 39 H 7.432068 7.656255 8.713797 9.463039 8.901001 40 H 5.396294 5.857446 6.547986 7.335222 6.780880 41 H 3.173194 3.844063 4.232281 5.188068 4.930889 42 H 2.172702 3.081177 2.690528 3.241018 2.714948 11 12 13 14 15 11 C 0.000000 12 O 1.421062 0.000000 13 H 1.935313 0.963964 0.000000 14 H 1.103048 2.068581 2.305154 0.000000 15 H 2.150143 2.572835 3.452166 3.072585 0.000000 16 O 2.429079 2.845149 3.719063 2.666815 2.060187 17 H 2.459644 2.371175 3.226135 2.724798 2.361980 18 O 3.005324 4.299700 4.868740 2.751922 3.359227 19 C 4.234093 5.389422 6.038861 3.944456 4.210687 20 H 4.983135 6.199096 6.868150 4.815449 4.686423 21 H 4.322451 5.265316 6.014590 4.139449 3.990976 22 H 4.754828 5.889515 6.435736 4.221211 5.098231 23 H 3.481645 4.539097 5.330390 3.864163 2.436924 24 H 4.161036 5.073517 5.209585 4.719250 4.360989 25 H 4.665416 5.861183 5.975020 4.849561 5.197757 26 C 4.798998 5.107046 4.496308 4.898966 6.314483 27 C 5.620718 5.621596 4.923798 5.851144 6.994387 28 C 6.802143 6.726138 5.933961 6.911651 8.299786 29 C 7.256874 7.323523 6.508894 7.161951 8.957347 30 C 6.619991 6.914836 6.168237 6.384684 8.421095 31 C 5.404649 5.849454 5.206548 5.224335 7.143249 32 H 5.177092 5.846321 5.309978 4.848559 6.955162 33 H 7.272807 7.646176 6.909476 6.897641 9.156943 34 O 8.535048 8.548152 7.693216 8.377121 10.285982 35 C 9.433136 9.303049 8.431812 9.386488 11.065225 36 H 9.284746 8.991727 8.089791 9.274073 10.897048 37 H 9.567385 9.478275 8.656976 9.623295 11.053722 38 H 10.409470 10.298508 9.414476 10.301096 12.095515 39 H 7.541562 7.310745 6.505560 7.731559 8.925607 40 H 5.574653 5.429269 4.800701 5.998306 6.676663 41 H 3.989690 4.351484 4.076094 4.538547 4.842012 42 H 2.152967 2.653149 2.893985 3.071039 2.504801 16 17 18 19 20 16 O 0.000000 17 H 0.964534 0.000000 18 O 2.768154 3.584435 0.000000 19 C 3.211284 4.099767 1.420015 0.000000 20 H 4.036451 4.976566 2.089642 1.103723 0.000000 21 H 2.686114 3.556513 2.091242 1.100391 1.805979 22 H 3.863524 4.640390 2.033081 1.097856 1.789309 23 H 2.717863 3.616602 2.077830 2.424652 2.463305 24 H 5.851105 6.260111 4.812696 6.049259 6.076599 25 H 6.206067 6.757652 4.380738 5.515417 5.435075 26 C 7.219759 7.186977 6.624761 8.034083 8.506671 27 C 8.034927 7.881282 7.783192 9.200913 9.697002 28 C 9.214719 9.008024 8.943244 10.349516 10.880721 29 C 9.655090 9.491275 9.111949 10.480453 11.023025 30 C 8.969280 8.903252 8.127583 9.456279 9.977715 31 C 7.757190 7.765209 6.838512 8.190984 8.679902 32 H 7.401194 7.511434 6.165438 7.461443 7.921774 33 H 9.538066 9.502525 8.511996 9.774404 10.294153 34 O 10.907545 10.709354 10.359511 11.704526 12.265207 35 C 11.818285 11.561726 11.462032 12.834992 13.394450 36 H 11.622525 11.281895 11.524006 12.896898 13.517087 37 H 11.982153 11.767899 11.582434 12.977962 13.468146 38 H 12.782288 12.526854 12.352411 13.706012 14.267904 39 H 9.920840 9.650221 9.845877 11.256562 11.796488 40 H 7.914908 7.724841 7.926094 9.339264 9.814528 41 H 6.240232 6.297644 5.880873 7.275403 7.617724 42 H 4.047248 4.161958 4.212314 5.514186 5.928774 21 22 23 24 25 21 H 0.000000 22 H 1.781322 0.000000 23 H 2.468777 3.499003 0.000000 24 H 6.614061 6.725471 4.583092 0.000000 25 H 6.323142 5.994160 4.688612 1.786674 0.000000 26 C 8.578556 8.314406 7.332140 4.024600 4.434656 27 C 9.657904 9.532854 8.314468 4.872143 5.587920 28 C 10.828320 10.592116 9.616887 6.177328 6.733712 29 C 11.044097 10.587355 10.046724 6.734511 6.940054 30 C 10.097052 9.487854 9.236187 6.139450 6.040327 31 C 8.837021 8.296379 7.878445 4.833972 4.741646 32 H 8.186941 7.487545 7.381679 4.680506 4.221300 33 H 10.470023 9.690924 9.794756 6.886386 6.540028 34 O 12.279204 11.745407 11.374593 8.070178 8.200697 35 C 13.360269 12.940752 12.329152 8.855151 9.185831 36 H 13.339801 13.025541 12.341697 9.073200 9.550779 37 H 13.518949 13.158129 12.303927 8.548527 8.966214 38 H 14.258489 13.756283 13.301795 9.833785 10.061154 39 H 11.681330 11.539498 10.402551 6.921340 7.637845 40 H 9.710368 9.780924 8.195050 4.750310 5.789846 41 H 7.711601 7.823510 5.989875 2.390037 3.584005 42 H 5.732193 6.222720 3.971618 2.537464 3.759197 26 27 28 29 30 26 C 0.000000 27 C 1.387956 0.000000 28 C 2.416331 1.386995 0.000000 29 C 2.807023 2.410945 1.392236 0.000000 30 C 2.409914 2.757970 2.393638 1.392613 0.000000 31 C 1.392028 2.388538 2.767836 2.413735 1.381673 32 H 2.155234 3.381755 3.857607 3.394407 2.137898 33 H 3.398605 3.849985 3.382127 2.146647 1.092018 34 O 4.172809 3.693358 2.445952 1.368437 2.350718 35 C 5.041799 4.215120 2.832596 2.385806 3.639679 36 H 5.216299 4.243561 2.896124 2.782641 4.101233 37 H 4.996200 4.066295 2.775145 2.664044 3.932174 38 H 6.020694 5.279201 3.903990 3.267209 4.354966 39 H 3.391275 2.135554 1.090907 2.167396 3.394707 40 H 2.152239 1.092462 2.141515 3.393535 3.850351 41 H 2.167094 2.643964 4.019841 4.820992 4.561803 42 H 3.981239 4.615449 5.971331 6.698912 6.262677 31 32 33 34 35 31 C 0.000000 32 H 1.089868 0.000000 33 H 2.147573 2.461655 0.000000 34 O 3.630879 4.488250 2.552096 0.000000 35 C 4.792915 5.743211 3.956643 1.415878 0.000000 36 H 5.138779 6.134320 4.533371 2.090529 1.102177 37 H 4.927779 5.913318 4.385192 2.088790 1.101574 38 H 5.618643 6.487873 4.431216 2.018421 1.097273 39 H 3.858353 4.948186 4.299093 2.742453 2.552525 40 H 3.383930 4.292577 4.942359 4.581518 4.863844 41 H 3.420116 3.775766 5.521577 6.175124 6.819029 42 H 4.993158 5.005600 7.108585 8.056263 8.784585 36 37 38 39 40 36 H 0.000000 37 H 1.808208 0.000000 38 H 1.784723 1.785461 0.000000 39 H 2.373827 2.349742 3.641848 0.000000 40 H 4.749897 4.589917 5.956075 2.438052 0.000000 41 H 6.885020 6.565554 7.861763 4.679759 2.407871 42 H 8.704559 8.677204 9.829372 6.614282 4.304284 41 42 41 H 0.000000 42 H 2.337992 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343181 0.340205 -0.643189 2 8 0 0.001237 0.453640 -0.184380 3 6 0 -0.848602 -0.464794 -0.863772 4 8 0 -0.428239 -1.798404 -0.616457 5 6 0 0.891278 -2.044889 -1.090616 6 6 0 1.839691 -1.081952 -0.376216 7 1 0 1.791873 -1.291013 0.703932 8 8 0 3.174343 -1.244842 -0.842081 9 6 0 4.092448 -0.364642 -0.205728 10 6 0 3.673042 1.104070 -0.374708 11 6 0 2.235198 1.335536 0.090480 12 8 0 1.896914 2.680165 -0.220895 13 1 0 0.979758 2.807751 0.047010 14 1 0 2.154742 1.179677 1.179493 15 1 0 3.737474 1.365907 -1.447493 16 8 0 4.578616 1.920033 0.349670 17 1 0 4.189451 2.802283 0.372258 18 8 0 4.172335 -0.691776 1.171904 19 6 0 5.493676 -0.864050 1.662642 20 1 0 5.963171 -1.766735 1.234930 21 1 0 6.118222 0.018633 1.458499 22 1 0 5.418352 -0.987852 2.750891 23 1 0 5.059743 -0.540028 -0.700757 24 1 0 0.942275 -1.899165 -2.185322 25 1 0 1.131718 -3.094388 -0.870880 26 6 0 -2.259970 -0.283436 -0.359820 27 6 0 -3.186898 0.444712 -1.092641 28 6 0 -4.488206 0.607856 -0.641269 29 6 0 -4.889735 0.042737 0.566098 30 6 0 -3.954060 -0.672304 1.309470 31 6 0 -2.657602 -0.828209 0.857905 32 1 0 -1.946429 -1.391121 1.462201 33 1 0 -4.259237 -1.116516 2.259231 34 8 0 -6.154770 0.122021 1.081871 35 6 0 -7.172562 0.665498 0.261234 36 1 0 -7.040273 1.749766 0.114068 37 1 0 -7.224713 0.151804 -0.711835 38 1 0 -8.116703 0.499731 0.795205 39 1 0 -5.184152 1.183504 -1.253125 40 1 0 -2.895885 0.896187 -2.043933 41 1 0 -0.791471 -0.270474 -1.953444 42 1 0 1.383334 0.557319 -1.727202 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7488651 0.1114778 0.1061654 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1905.3681269935 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 3.98D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003004 -0.000076 0.001192 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) = -1110.13400353 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0089 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 -0.003989083 0.004204831 -0.002093264 2 8 -0.001990879 -0.005012906 0.002500564 3 6 0.001352492 0.003351224 0.003048257 4 8 0.001363523 -0.003451215 0.003481806 5 6 0.002352068 0.002977419 -0.005479460 6 6 0.001802196 0.002630056 0.001777692 7 1 0.000574806 -0.003153094 -0.000146628 8 8 -0.002356823 -0.005036866 -0.004686905 9 6 0.002393559 0.009516078 0.000854503 10 6 -0.005795475 -0.006000881 -0.000239912 11 6 0.005685377 -0.000569697 0.005133926 12 8 -0.002938054 -0.003023423 -0.008427005 13 1 0.000047061 -0.000216845 0.006574072 14 1 0.003445446 0.000464107 -0.003519165 15 1 0.002437477 0.002907304 0.003148194 16 8 0.002781795 0.007066266 -0.005198655 17 1 -0.002929729 -0.005093023 0.003297684 18 8 0.000661546 -0.005172829 -0.002116451 19 6 -0.002550289 0.002136306 -0.001253510 20 1 -0.001985546 -0.001371439 0.000404303 21 1 0.002217218 0.001504691 0.001208681 22 1 0.002551532 -0.002123728 -0.000153787 23 1 -0.000183004 0.000190438 0.003339807 24 1 -0.001683582 0.001606145 -0.000174568 25 1 -0.002012742 -0.002873540 0.001843544 26 6 0.001291822 -0.000560578 -0.010389658 27 6 0.002181533 -0.005676998 -0.007728352 28 6 0.002107151 -0.014648285 0.008910845 29 6 0.001721642 -0.002203716 0.005448387 30 6 -0.004458647 0.014721850 0.006260390 31 6 -0.002674252 0.009333490 -0.002643906 32 1 0.001695307 -0.003240029 0.000431560 33 1 0.000858988 -0.004017601 -0.000747686 34 8 0.000286482 0.002133779 -0.003985168 35 6 0.000195716 -0.001652690 0.005389313 36 1 0.003011189 0.000865307 -0.000974174 37 1 -0.003068333 -0.000551937 -0.000073021 38 1 -0.000745295 -0.000191339 -0.003263003 39 1 -0.000803400 0.004066509 -0.001048845 40 1 -0.000123200 0.002740894 0.001490977 41 1 -0.002291015 0.001130823 -0.000050925 42 1 -0.000436578 0.002295144 -0.000150457 ------------------------------------------------------------------- Cartesian Forces: Max 0.014721850 RMS 0.003940213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009157201 RMS 0.002022863 Search for a local minimum. Step number 2 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.86D-02 DEPred=-3.01D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0170D+00 Trust test= 9.48D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00513 0.00580 0.00695 0.01083 0.01366 Eigenvalues --- 0.01491 0.01495 0.01587 0.01598 0.01617 Eigenvalues --- 0.01888 0.02021 0.02310 0.02648 0.02792 Eigenvalues --- 0.02805 0.02807 0.02831 0.02837 0.02841 Eigenvalues --- 0.02851 0.02862 0.03298 0.04038 0.04294 Eigenvalues --- 0.04811 0.04895 0.05144 0.05251 0.05449 Eigenvalues --- 0.05813 0.06180 0.06293 0.06525 0.06734 Eigenvalues --- 0.06869 0.07080 0.07137 0.07272 0.09320 Eigenvalues --- 0.09894 0.09984 0.10050 0.10291 0.10604 Eigenvalues --- 0.10676 0.11289 0.11392 0.12190 0.14228 Eigenvalues --- 0.15082 0.15934 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16103 0.16691 0.17773 Eigenvalues --- 0.18709 0.19659 0.19783 0.20848 0.21998 Eigenvalues --- 0.22900 0.23420 0.23987 0.24954 0.24998 Eigenvalues --- 0.24999 0.25093 0.28135 0.28410 0.28504 Eigenvalues --- 0.28567 0.30391 0.31534 0.31628 0.31646 Eigenvalues --- 0.31700 0.31739 0.31765 0.31813 0.31895 Eigenvalues --- 0.31949 0.31980 0.31996 0.32017 0.32058 Eigenvalues --- 0.32090 0.33149 0.33308 0.33339 0.33398 Eigenvalues --- 0.39068 0.39892 0.40079 0.40644 0.41053 Eigenvalues --- 0.41617 0.42956 0.43190 0.43262 0.44371 Eigenvalues --- 0.44427 0.49940 0.50180 0.50402 0.55682 Eigenvalues --- 0.56402 0.56642 0.58590 0.59322 0.59453 RFO step: Lambda=-2.66143112D-03 EMin= 5.12792205D-03 Quartic linear search produced a step of 0.26073. Iteration 1 RMS(Cart)= 0.05565290 RMS(Int)= 0.00099487 Iteration 2 RMS(Cart)= 0.00165553 RMS(Int)= 0.00013445 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00013444 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68859 0.00322 0.00407 0.00391 0.00805 2.69664 R2 2.89093 -0.00027 -0.00118 0.00199 0.00101 2.89193 R3 2.88123 -0.00333 -0.00310 -0.00727 -0.01026 2.87096 R4 2.09055 -0.00202 -0.00646 -0.00050 -0.00696 2.08359 R5 2.69067 0.00174 0.00046 0.00524 0.00571 2.69637 R6 2.68340 -0.00191 -0.00306 -0.00173 -0.00484 2.67856 R7 2.85268 -0.00301 -0.00471 -0.00689 -0.01160 2.84109 R8 2.09445 -0.00201 -0.00523 -0.00188 -0.00711 2.08735 R9 2.69026 0.00286 0.00286 0.00596 0.00874 2.69900 R10 2.88894 -0.00131 -0.00163 -0.00449 -0.00614 2.88280 R11 2.08917 -0.00207 -0.00551 -0.00173 -0.00724 2.08193 R12 2.07659 -0.00381 -0.00904 -0.00448 -0.01352 2.06306 R13 2.08103 -0.00287 -0.00840 -0.00158 -0.00998 2.07105 R14 2.68903 0.00200 0.00221 0.00374 0.00593 2.69496 R15 2.68754 -0.00330 -0.00198 -0.00990 -0.01197 2.67557 R16 2.90402 0.00183 -0.00109 0.00639 0.00515 2.90916 R17 2.67999 -0.00514 -0.00322 -0.01174 -0.01496 2.66503 R18 2.07996 -0.00333 -0.00957 -0.00212 -0.01169 2.06827 R19 2.88910 -0.00074 -0.00163 -0.00191 -0.00352 2.88558 R20 2.09033 -0.00245 -0.00579 -0.00293 -0.00872 2.08160 R21 2.67954 0.00103 0.00496 -0.00271 0.00225 2.68179 R22 2.68542 0.00372 0.00689 0.00265 0.00955 2.69497 R23 2.08446 -0.00275 -0.00751 -0.00213 -0.00964 2.07482 R24 1.82163 0.00657 0.01059 0.00199 0.01259 1.83421 R25 1.82270 0.00667 0.01040 0.00247 0.01287 1.83557 R26 2.68344 -0.00018 0.00254 -0.00339 -0.00086 2.68259 R27 2.08573 -0.00218 -0.00582 -0.00179 -0.00760 2.07813 R28 2.07944 -0.00288 -0.00722 -0.00287 -0.01010 2.06934 R29 2.07465 -0.00303 -0.00837 -0.00213 -0.01050 2.06415 R30 2.62286 0.00656 0.02226 -0.01060 0.01162 2.63448 R31 2.63055 0.00888 0.02413 -0.00756 0.01653 2.64708 R32 2.62104 0.00915 0.02143 -0.00371 0.01772 2.63876 R33 2.06445 -0.00308 -0.00525 -0.00551 -0.01076 2.05369 R34 2.63094 0.00740 0.02190 -0.00771 0.01424 2.64518 R35 2.06152 -0.00417 -0.00567 -0.00904 -0.01471 2.04680 R36 2.63166 0.00916 0.02231 -0.00425 0.01810 2.64976 R37 2.58597 -0.00286 -0.00330 -0.00345 -0.00675 2.57922 R38 2.61098 0.00683 0.02043 -0.00795 0.01248 2.62346 R39 2.06362 -0.00390 -0.00550 -0.00830 -0.01379 2.04982 R40 2.05955 -0.00329 -0.00679 -0.00454 -0.01132 2.04823 R41 2.67562 0.00161 0.00035 0.00427 0.00461 2.68023 R42 2.08281 -0.00253 -0.00688 -0.00193 -0.00882 2.07400 R43 2.08167 -0.00262 -0.00701 -0.00214 -0.00915 2.07253 R44 2.07354 -0.00321 -0.00912 -0.00199 -0.01111 2.06243 A1 1.90072 0.00054 0.00234 0.01309 0.01530 1.91601 A2 1.92261 0.00027 0.00214 0.00756 0.00950 1.93211 A3 1.91196 0.00013 0.00122 -0.00576 -0.00446 1.90749 A4 1.91030 0.00056 0.00365 0.00349 0.00682 1.91712 A5 1.91949 -0.00115 -0.00543 -0.01464 -0.02001 1.89948 A6 1.89881 -0.00035 -0.00385 -0.00384 -0.00767 1.89113 A7 1.93656 -0.00136 -0.00364 -0.00187 -0.00572 1.93084 A8 1.92411 0.00160 0.00841 0.01201 0.02033 1.94444 A9 1.89784 0.00035 0.00092 0.00148 0.00248 1.90032 A10 1.90208 -0.00169 -0.00628 -0.01471 -0.02100 1.88109 A11 1.90865 -0.00085 -0.00337 0.00015 -0.00334 1.90531 A12 1.89719 -0.00026 -0.00229 0.00029 -0.00185 1.89534 A13 1.93408 0.00087 0.00270 0.00089 0.00355 1.93763 A14 1.95949 0.00011 -0.00157 0.01569 0.01397 1.97346 A15 1.88632 0.00046 0.00143 0.00230 0.00338 1.88969 A16 1.92808 0.00043 0.00351 0.00379 0.00747 1.93555 A17 1.87713 -0.00059 -0.00248 -0.00705 -0.00946 1.86767 A18 1.92952 -0.00153 -0.00630 -0.00373 -0.00993 1.91960 A19 1.95238 0.00087 0.00382 0.00053 0.00444 1.95682 A20 1.88999 0.00040 0.00018 0.00413 0.00432 1.89431 A21 1.87827 0.00057 0.00258 0.00305 0.00565 1.88392 A22 1.91088 -0.00093 -0.00415 -0.00747 -0.01159 1.89929 A23 1.93231 -0.00023 -0.00146 -0.00412 -0.00566 1.92665 A24 1.88793 0.00044 -0.00010 0.00504 0.00492 1.89285 A25 1.93562 -0.00052 0.00036 -0.00396 -0.00349 1.93213 A26 1.91784 0.00067 0.00270 0.00744 0.01007 1.92791 A27 1.96942 -0.00012 0.00052 -0.00878 -0.00881 1.96061 A28 1.94563 -0.00061 -0.00107 -0.01628 -0.01785 1.92778 A29 1.90525 0.00151 0.01294 -0.00055 0.01259 1.91784 A30 1.84157 -0.00056 -0.00346 -0.00104 -0.00450 1.83707 A31 1.92053 -0.00051 -0.00552 0.00884 0.00341 1.92394 A32 1.92057 0.00001 -0.00157 0.00087 -0.00069 1.91988 A33 1.92904 0.00019 -0.00089 0.00777 0.00674 1.93578 A34 1.94756 0.00011 0.00016 -0.01225 -0.01256 1.93500 A35 1.89334 -0.00035 -0.00291 -0.01374 -0.01701 1.87633 A36 1.89600 -0.00167 -0.00750 0.00385 -0.00334 1.89267 A37 1.89024 -0.00121 -0.00617 -0.01125 -0.01799 1.87225 A38 1.93700 0.00176 0.00919 0.01119 0.02049 1.95749 A39 1.89868 0.00138 0.00738 0.02255 0.02995 1.92863 A40 1.88071 0.00073 0.00283 -0.00215 0.00052 1.88123 A41 1.95303 0.00203 0.00862 0.01517 0.02386 1.97689 A42 1.91788 -0.00099 -0.00442 -0.00668 -0.01165 1.90623 A43 1.87598 -0.00206 -0.00708 -0.00392 -0.01105 1.86493 A44 1.92582 -0.00112 -0.00696 -0.02144 -0.02844 1.89738 A45 1.90992 0.00134 0.00686 0.01809 0.02467 1.93459 A46 1.86589 -0.00056 0.00103 -0.00563 -0.00460 1.86130 A47 1.85526 -0.00165 -0.00150 -0.01094 -0.01244 1.84282 A48 1.99995 0.00218 0.00746 0.00208 0.00955 2.00950 A49 1.94026 0.00093 0.00582 -0.00060 0.00520 1.94546 A50 1.94626 0.00005 0.00530 -0.00621 -0.00093 1.94533 A51 1.86753 -0.00155 -0.00468 -0.00551 -0.01017 1.85736 A52 1.92061 -0.00087 -0.00458 -0.00231 -0.00694 1.91367 A53 1.89767 0.00031 -0.00166 0.00450 0.00287 1.90054 A54 1.88946 0.00114 -0.00046 0.01073 0.01029 1.89974 A55 2.10732 -0.00104 -0.00357 -0.00094 -0.00449 2.10284 A56 2.10841 -0.00022 -0.00099 0.00010 -0.00087 2.10753 A57 2.06737 0.00126 0.00455 0.00071 0.00514 2.07252 A58 2.11351 0.00052 -0.00072 0.00412 0.00334 2.11685 A59 2.09285 -0.00036 0.00122 -0.00389 -0.00266 2.09020 A60 2.07681 -0.00016 -0.00049 -0.00019 -0.00068 2.07613 A61 2.10025 -0.00319 -0.00755 -0.00800 -0.01551 2.08474 A62 2.06927 0.00259 0.00587 0.00914 0.01498 2.08425 A63 2.11366 0.00060 0.00168 -0.00112 0.00053 2.11420 A64 2.06867 0.00400 0.01217 0.00700 0.01914 2.08781 A65 2.17725 -0.00049 -0.00426 0.00205 -0.00237 2.17487 A66 2.03719 -0.00350 -0.00786 -0.00876 -0.01677 2.02042 A67 2.11055 -0.00257 -0.00788 -0.00425 -0.01209 2.09846 A68 2.07757 -0.00025 0.00147 -0.00671 -0.00526 2.07231 A69 2.09506 0.00282 0.00642 0.01096 0.01736 2.11241 A70 2.10572 -0.00000 -0.00050 0.00076 0.00021 2.10593 A71 2.09529 -0.00136 -0.00155 -0.00871 -0.01024 2.08505 A72 2.08214 0.00136 0.00206 0.00795 0.01003 2.09217 A73 2.05817 0.00134 -0.00415 0.01153 0.00738 2.06555 A74 1.94843 0.00061 0.00658 -0.00506 0.00150 1.94992 A75 1.94660 0.00036 0.00497 -0.00479 0.00016 1.94676 A76 1.85301 -0.00082 -0.00707 0.00530 -0.00175 1.85126 A77 1.92462 -0.00210 -0.00737 -0.01242 -0.01985 1.90477 A78 1.89322 0.00090 0.00105 0.00843 0.00950 1.90273 A79 1.89513 0.00117 0.00168 0.01023 0.01193 1.90707 D1 -1.05139 0.00129 0.00682 0.01539 0.02229 -1.02910 D2 3.13663 0.00010 -0.00030 -0.00162 -0.00198 3.13465 D3 1.04858 0.00030 0.00236 0.00204 0.00443 1.05301 D4 1.00645 0.00026 -0.00110 -0.00250 -0.00376 1.00270 D5 -1.04169 -0.00008 -0.00021 -0.00618 -0.00648 -1.04817 D6 3.12443 -0.00016 0.00012 -0.00790 -0.00787 3.11656 D7 3.10922 0.00125 0.00502 0.01684 0.02187 3.13110 D8 1.06108 0.00091 0.00590 0.01317 0.01914 1.08023 D9 -1.05598 0.00084 0.00623 0.01144 0.01776 -1.03822 D10 -1.08885 0.00046 -0.00077 0.00533 0.00454 -1.08431 D11 -3.13700 0.00012 0.00012 0.00166 0.00181 -3.13518 D12 1.02912 0.00005 0.00044 -0.00007 0.00043 1.02955 D13 3.07708 0.00028 -0.00010 0.01876 0.01876 3.09583 D14 -1.14742 -0.00061 -0.00211 0.02136 0.01943 -1.12799 D15 0.97808 0.00177 0.00925 0.04994 0.05921 1.03729 D16 0.98771 -0.00090 -0.00644 -0.00418 -0.01065 0.97705 D17 3.04640 -0.00179 -0.00844 -0.00158 -0.00998 3.03642 D18 -1.11129 0.00059 0.00291 0.02700 0.02981 -1.08149 D19 -1.11009 0.00038 0.00031 0.01389 0.01422 -1.09587 D20 0.94860 -0.00052 -0.00169 0.01649 0.01490 0.96350 D21 3.07410 0.00187 0.00967 0.04507 0.05468 3.12878 D22 1.06867 -0.00105 -0.00449 -0.02969 -0.03424 1.03443 D23 -3.12224 -0.00091 -0.00308 -0.02134 -0.02427 3.13667 D24 -1.01220 -0.00066 -0.00301 -0.02821 -0.03099 -1.04318 D25 -1.07410 0.00092 0.00344 0.02554 0.02921 -1.04488 D26 3.12336 0.00004 -0.00075 0.01627 0.01564 3.13900 D27 1.00974 -0.00035 -0.00055 0.01491 0.01447 1.02421 D28 1.75356 -0.00091 -0.00429 0.01146 0.00722 1.76078 D29 -1.37408 -0.00069 -0.00360 0.02349 0.01990 -1.35418 D30 -2.42778 0.00075 0.00450 0.02708 0.03156 -2.39622 D31 0.72777 0.00096 0.00519 0.03911 0.04423 0.77200 D32 -0.33669 0.00042 0.00120 0.02809 0.02933 -0.30736 D33 2.81885 0.00064 0.00189 0.04012 0.04201 2.86086 D34 1.04159 -0.00128 -0.00604 -0.02127 -0.02730 1.01429 D35 -1.07146 0.00005 -0.00136 -0.02045 -0.02179 -1.09324 D36 -3.13084 -0.00033 -0.00209 -0.02336 -0.02551 3.12684 D37 -0.98943 0.00054 0.00183 0.01507 0.01686 -0.97257 D38 1.07357 -0.00001 -0.00171 0.01061 0.00888 1.08244 D39 -3.10534 0.00077 0.00177 0.02057 0.02232 -3.08303 D40 1.12272 0.00043 0.00326 0.01893 0.02212 1.14485 D41 -3.09746 -0.00012 -0.00029 0.01447 0.01414 -3.08332 D42 -0.99319 0.00066 0.00319 0.02443 0.02758 -0.96560 D43 -3.05267 0.00047 0.00177 0.02197 0.02373 -3.02894 D44 -0.98968 -0.00008 -0.00177 0.01751 0.01575 -0.97393 D45 1.11460 0.00070 0.00170 0.02746 0.02919 1.14379 D46 1.05519 0.00055 0.00018 0.01613 0.01621 1.07140 D47 3.13897 0.00078 0.00270 0.01470 0.01735 -3.12686 D48 -1.05777 0.00142 0.00453 0.02324 0.02779 -1.02998 D49 -0.98869 -0.00077 -0.00482 -0.04576 -0.05040 -1.03910 D50 1.13662 -0.00079 -0.00377 -0.04565 -0.04937 1.08725 D51 -3.07318 -0.00011 -0.00017 -0.03738 -0.03750 -3.11067 D52 0.93765 0.00018 0.00121 0.04803 0.04921 0.98685 D53 -1.14332 0.00183 0.01070 0.07812 0.08877 -1.05455 D54 3.07863 0.00132 0.00778 0.05674 0.06447 -3.14009 D55 -1.17880 -0.00097 -0.01071 0.05354 0.04290 -1.13589 D56 3.02342 0.00068 -0.00122 0.08363 0.08247 3.10589 D57 0.96219 0.00017 -0.00414 0.06225 0.05816 1.02035 D58 2.97462 -0.00088 -0.00475 0.03743 0.03265 3.00727 D59 0.89365 0.00077 0.00474 0.06751 0.07222 0.96587 D60 -1.16759 0.00026 0.00182 0.04614 0.04791 -1.11968 D61 2.25615 0.00054 0.00335 0.02756 0.03118 2.28733 D62 -1.88661 0.00043 0.00700 0.01264 0.01940 -1.86721 D63 0.23813 0.00023 0.00061 0.02475 0.02532 0.26345 D64 -0.93826 0.00079 0.00440 -0.02207 -0.01772 -0.95598 D65 -3.04599 -0.00088 -0.00354 -0.03670 -0.04015 -3.08614 D66 1.15572 -0.00062 -0.00337 -0.04402 -0.04747 1.10825 D67 1.14454 -0.00035 -0.00318 -0.05358 -0.05661 1.08793 D68 -0.96319 -0.00202 -0.01112 -0.06821 -0.07905 -1.04224 D69 -3.04466 -0.00176 -0.01095 -0.07553 -0.08637 -3.13103 D70 -3.05561 0.00163 0.00747 -0.02633 -0.01891 -3.07452 D71 1.11985 -0.00004 -0.00047 -0.04097 -0.04135 1.07850 D72 -0.96162 0.00022 -0.00030 -0.04828 -0.04867 -1.01029 D73 -2.94550 -0.00043 -0.00200 -0.00999 -0.01196 -2.95746 D74 -0.79815 -0.00028 -0.00073 -0.01545 -0.01664 -0.81478 D75 1.27983 0.00016 0.00144 -0.00839 -0.00653 1.27330 D76 1.04574 0.00011 -0.00016 0.00545 0.00575 1.05149 D77 3.10726 0.00087 0.00395 0.00905 0.01306 3.12031 D78 -1.08432 -0.00093 -0.00462 -0.00879 -0.01391 -1.09823 D79 -1.19136 0.00088 0.00199 0.04955 0.05148 -1.13988 D80 0.95902 0.00046 0.00390 0.04164 0.04559 1.00462 D81 3.02213 0.00092 0.00352 0.04779 0.05132 3.07345 D82 3.13340 0.00077 0.00314 0.02749 0.03065 -3.11914 D83 -0.00328 0.00049 0.00170 0.01878 0.02049 0.01720 D84 -0.02183 0.00055 0.00244 0.01574 0.01818 -0.00365 D85 3.12468 0.00027 0.00100 0.00703 0.00802 3.13269 D86 -3.12958 -0.00076 -0.00303 -0.02710 -0.03014 3.12347 D87 0.00344 -0.00074 -0.00262 -0.02734 -0.02999 -0.02655 D88 0.02566 -0.00053 -0.00231 -0.01532 -0.01760 0.00805 D89 -3.12451 -0.00051 -0.00190 -0.01556 -0.01746 3.14122 D90 0.00309 -0.00026 -0.00131 -0.00781 -0.00912 -0.00603 D91 -3.13566 -0.00040 -0.00193 -0.01278 -0.01475 3.13277 D92 3.13982 0.00002 0.00013 0.00081 0.00096 3.14078 D93 0.00107 -0.00012 -0.00049 -0.00416 -0.00468 -0.00361 D94 0.01201 -0.00004 0.00004 -0.00078 -0.00068 0.01134 D95 -3.11566 -0.00073 -0.00314 -0.02566 -0.02894 3.13858 D96 -3.13250 0.00011 0.00068 0.00433 0.00508 -3.12742 D97 0.02301 -0.00058 -0.00249 -0.02055 -0.02319 -0.00017 D98 -0.00815 0.00005 0.00006 0.00112 0.00111 -0.00705 D99 3.13839 -0.00002 -0.00028 -0.00122 -0.00153 3.13686 D100 3.12064 0.00071 0.00300 0.02408 0.02702 -3.13552 D101 -0.01600 0.00063 0.00266 0.02175 0.02438 0.00838 D102 0.14829 -0.00044 -0.00133 -0.02590 -0.02745 0.12084 D103 -2.97962 -0.00118 -0.00472 -0.05049 -0.05499 -3.03460 D104 -0.01090 0.00024 0.00113 0.00706 0.00815 -0.00275 D105 3.13920 0.00023 0.00074 0.00738 0.00810 -3.13588 D106 3.12569 0.00030 0.00146 0.00937 0.01079 3.13648 D107 -0.00739 0.00030 0.00107 0.00969 0.01074 0.00335 D108 -1.22684 0.00148 0.00202 0.04350 0.04545 -1.18138 D109 0.93499 -0.00055 0.00082 0.01996 0.02085 0.95584 D110 2.99633 0.00056 0.00136 0.03288 0.03425 3.03057 Item Value Threshold Converged? Maximum Force 0.009157 0.000450 NO RMS Force 0.002023 0.000300 NO Maximum Displacement 0.291329 0.001800 NO RMS Displacement 0.055638 0.001200 NO Predicted change in Energy=-2.266608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004113 0.011628 0.000156 2 8 0 -0.000330 -0.014782 1.426908 3 6 0 1.336250 -0.006271 1.926317 4 8 0 2.041705 1.145689 1.496859 5 6 0 2.134709 1.247424 0.075275 6 6 0 0.720522 1.264689 -0.496531 7 1 0 0.201290 2.149541 -0.111106 8 8 0 0.753352 1.287434 -1.922082 9 6 0 -0.543272 1.323251 -2.489634 10 6 0 -1.354683 0.089001 -2.055831 11 6 0 -1.426398 -0.007250 -0.533574 12 8 0 -2.126854 -1.211316 -0.227975 13 1 0 -2.153576 -1.279408 0.739888 14 1 0 -1.967845 0.867695 -0.150437 15 1 0 -0.817993 -0.803363 -2.415047 16 8 0 -2.641832 0.166969 -2.648397 17 1 0 -3.169055 -0.527018 -2.219531 18 8 0 -1.205886 2.504910 -2.097847 19 6 0 -1.814364 3.233339 -3.153453 20 1 0 -1.064593 3.628287 -3.854306 21 1 0 -2.539705 2.619478 -3.697681 22 1 0 -2.339329 4.070662 -2.688245 23 1 0 -0.384325 1.305133 -3.572360 24 1 0 2.699771 0.399332 -0.343299 25 1 0 2.678059 2.168566 -0.144118 26 6 0 1.294270 -0.027690 3.429016 27 6 0 1.514949 -1.214825 4.125826 28 6 0 1.453673 -1.259386 5.520141 29 6 0 1.172366 -0.088860 6.234352 30 6 0 0.942708 1.107954 5.540787 31 6 0 1.002057 1.134687 4.154038 32 1 0 0.828791 2.064164 3.624096 33 1 0 0.721589 2.005448 6.108438 34 8 0 1.084095 -0.012740 7.594232 35 6 0 1.434933 -1.155926 8.356904 36 1 0 0.722670 -1.977594 8.208331 37 1 0 2.445051 -1.507456 8.114187 38 1 0 1.403954 -0.843001 9.402016 39 1 0 1.622112 -2.199883 6.030285 40 1 0 1.734693 -2.128176 3.579412 41 1 0 1.849501 -0.901152 1.531541 42 1 0 0.521989 -0.878784 -0.382046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427002 0.000000 3 C 2.346698 1.426860 0.000000 4 O 2.776975 2.349786 1.417432 0.000000 5 C 2.471315 2.824618 2.373952 1.428251 0.000000 6 C 1.530345 2.419977 2.804399 2.394429 1.525512 7 H 2.150637 2.662786 3.175965 2.642044 2.141649 8 O 2.428257 3.671449 4.101661 3.656378 2.428823 9 C 2.865327 4.174256 4.980046 4.754551 3.708920 10 C 2.461119 3.738250 4.807047 5.027291 4.249637 11 C 1.519249 2.424297 3.699094 4.180870 3.824446 12 O 2.460419 2.948294 4.252787 5.089932 4.929329 13 H 2.614224 2.589931 3.899664 4.904537 5.021551 14 H 2.147504 2.671684 3.999221 4.343657 4.126268 15 H 2.675783 4.006376 4.911574 5.222996 4.373314 16 O 3.741192 4.859905 6.064912 6.330605 5.603670 17 H 3.903076 4.857954 6.144674 6.615250 6.045221 18 O 3.473086 4.497344 5.381671 5.031524 4.178911 19 C 4.858155 5.900908 6.798934 6.391632 5.473913 20 H 5.390892 6.503524 7.238071 6.666885 5.598718 21 H 5.186916 6.296758 7.317578 7.081287 6.161808 22 H 5.399675 6.252700 7.171154 6.727855 5.968646 23 H 3.818453 5.184815 5.908943 5.622102 4.433295 24 H 2.753047 3.255099 2.678593 2.091956 1.101708 25 H 3.444887 3.795905 3.288931 2.035688 1.091726 26 C 3.666665 2.384239 1.503438 2.380905 3.685083 27 C 4.564306 3.319688 2.516023 3.572249 4.780558 28 C 5.849005 4.518597 3.807841 4.724084 6.032783 29 C 6.345030 4.948961 4.311941 4.972293 6.375420 30 C 5.726867 4.367363 3.802731 4.190773 5.595725 31 C 4.419093 3.124628 2.525116 2.853347 4.234610 32 H 4.247303 3.136415 2.725192 2.615320 3.868672 33 H 6.466303 5.149682 4.681341 4.873249 6.242641 34 O 7.671688 6.261938 5.673525 6.279883 7.695877 35 C 8.559748 7.168475 6.533291 7.261255 8.651657 36 H 8.476990 7.096694 6.612586 7.519216 8.862347 37 H 8.610664 7.275141 6.463183 7.140791 8.503516 38 H 9.545052 8.140043 7.522684 8.176376 9.586030 39 H 6.625545 5.347716 4.662210 5.649855 6.899915 40 H 4.518107 3.479945 2.719184 3.892233 4.881974 41 H 2.571807 2.053892 1.104576 2.056138 2.611213 42 H 1.102586 2.071625 2.598623 3.152509 2.707539 6 7 8 9 10 6 C 0.000000 7 H 1.095954 0.000000 8 O 1.426111 2.080297 0.000000 9 C 2.360734 2.625742 1.415850 0.000000 10 C 2.849585 3.232465 2.428568 1.539463 0.000000 11 C 2.495690 2.734885 2.890583 2.525136 1.526982 12 O 3.782892 4.090143 4.172450 3.747914 2.372368 13 H 4.032567 4.245854 4.703721 4.449351 3.213537 14 H 2.739471 2.519886 3.274114 2.776470 2.147757 15 H 3.213187 3.881587 2.661498 2.145582 1.101538 16 O 4.140162 4.295553 3.648322 2.401280 1.419143 17 H 4.616032 4.792562 4.331973 3.223537 1.923077 18 O 2.795247 2.460400 2.313386 1.410274 2.420852 19 C 4.166589 3.807014 3.449056 2.388465 3.361984 20 H 4.477486 4.219087 3.538080 2.728973 3.980604 21 H 4.765700 4.538438 3.971312 2.669331 3.240873 22 H 4.694655 4.097206 4.230608 3.288394 4.150072 23 H 3.268493 3.610575 2.004505 1.094481 2.172655 24 H 2.165583 3.059338 2.658915 3.997212 4.412218 25 H 2.184752 2.477061 2.764425 4.073448 4.923642 26 C 4.172451 4.297372 5.536822 6.342872 6.092136 27 C 5.305213 5.567427 6.589273 7.378510 6.938850 28 C 6.565730 6.700760 7.897052 8.649526 8.191482 29 C 6.880482 6.798401 8.282341 9.002521 8.668607 30 C 6.043438 5.794696 7.467428 8.169587 8.001555 31 C 4.660896 4.456749 6.083126 6.823634 6.723850 32 H 4.198863 3.788507 5.600812 6.309454 6.397688 33 H 6.646378 6.242933 8.062618 8.717345 8.639385 34 O 8.199052 8.051524 9.610415 10.301337 9.953980 35 C 9.206143 9.173614 10.587357 11.300752 10.851583 36 H 9.289081 9.301511 10.643619 11.266971 10.674232 37 H 9.208868 9.277044 10.554618 11.374709 10.973419 38 H 10.143503 10.044959 11.541110 12.243189 11.822054 39 H 7.444155 7.658518 8.726755 9.470500 8.915468 40 H 5.399388 5.854068 6.549493 7.344031 6.798242 41 H 3.174671 3.836875 4.233079 5.181040 4.910849 42 H 2.155690 3.057287 2.667909 3.228880 2.694450 11 12 13 14 15 11 C 0.000000 12 O 1.426115 0.000000 13 H 1.941360 0.970624 0.000000 14 H 1.097947 2.086524 2.331786 0.000000 15 H 2.131641 2.581245 3.458904 3.040239 0.000000 16 O 2.445426 2.832545 3.716299 2.680500 2.079035 17 H 2.479811 2.349626 3.217988 2.769347 2.375308 18 O 2.967578 4.260861 4.824097 2.655835 3.346005 19 C 4.185176 5.330199 5.969761 3.825955 4.222909 20 H 4.937134 6.140067 6.810137 4.706950 4.666026 21 H 4.260366 5.185005 5.919664 3.997338 4.040456 22 H 4.701639 5.830725 6.356874 4.103348 5.113240 23 H 3.470228 4.533633 5.329689 3.795847 2.444012 24 H 4.150516 5.089577 5.248470 4.695019 4.255970 25 H 4.661804 5.875187 6.001224 4.824596 5.119752 26 C 4.806722 5.145741 4.548170 4.924997 6.262300 27 C 5.640901 5.676119 4.992677 5.895181 6.956647 28 C 6.819833 6.772247 5.988612 6.956056 8.266537 29 C 7.250176 7.342100 6.532107 7.179237 8.904164 30 C 6.614697 6.933963 6.191535 6.396802 8.369498 31 C 5.401401 5.873317 5.238539 5.236421 7.086713 32 H 5.163609 5.856881 5.328475 4.847660 6.885191 33 H 7.265063 7.655804 6.919406 6.906595 9.105467 34 O 8.506694 8.540123 7.685636 8.370747 10.219035 35 C 9.409956 9.294598 8.420901 9.383432 11.010672 36 H 9.215295 8.937462 8.033548 9.230576 10.798547 37 H 9.592837 9.517441 8.693657 9.665351 11.045722 38 H 10.364619 10.263478 9.374376 10.273503 12.024208 39 H 7.562096 7.361917 6.564403 7.778120 8.901011 40 H 5.604238 5.499853 4.888962 6.049447 6.648675 41 H 3.974327 4.359300 4.098099 4.531004 4.764519 42 H 2.139800 2.674077 2.928803 3.050100 2.436048 16 17 18 19 20 16 O 0.000000 17 H 0.971344 0.000000 18 O 2.798395 3.614060 0.000000 19 C 3.215961 4.104592 1.419563 0.000000 20 H 3.990315 4.936376 2.089758 1.099698 0.000000 21 H 2.669499 3.532908 2.086066 1.095048 1.793930 22 H 3.915598 4.695401 2.021099 1.092299 1.783353 23 H 2.691740 3.597450 2.070898 2.436899 2.437069 24 H 5.822387 6.230690 4.771378 6.025444 6.076492 25 H 6.211203 6.764781 4.360643 5.511053 5.468430 26 C 7.243324 7.216418 6.573512 7.976642 8.483937 27 C 8.067111 7.916851 7.744254 9.157422 9.684641 28 C 9.248387 9.044806 8.903758 10.300285 10.867901 29 C 9.670407 9.513572 9.044847 10.396559 10.981902 30 C 8.988722 8.933212 8.057088 9.365283 9.932226 31 C 7.777373 7.796270 6.770420 8.107774 8.638441 32 H 7.415440 7.539561 6.088908 7.368067 7.871333 33 H 9.559015 9.534441 8.444391 9.680982 10.250870 34 O 10.900747 10.708115 10.272243 11.595293 12.204219 35 C 11.810450 11.552195 11.387601 12.740169 13.351029 36 H 11.566658 11.224527 11.403046 12.754626 13.421156 37 H 12.021369 11.801067 11.563480 12.945172 13.488450 38 H 12.751505 12.492902 12.258328 13.587270 14.206203 39 H 9.955035 9.685723 9.808117 11.210277 11.785206 40 H 7.950301 7.761328 7.895807 9.309840 9.809844 41 H 6.227747 6.276657 5.840300 7.243417 7.616765 42 H 4.029852 4.138103 4.168802 5.481678 5.906566 21 22 23 24 25 21 H 0.000000 22 H 1.779058 0.000000 23 H 2.527622 3.500265 0.000000 24 H 6.605531 6.661079 4.556200 0.000000 25 H 6.328997 5.938412 4.677238 1.780543 0.000000 26 C 8.514498 8.210994 7.322115 4.048227 4.416526 27 C 9.609857 9.445813 8.319825 4.897181 5.570689 28 C 10.768514 10.496375 9.624374 6.219649 6.733038 29 C 10.943484 10.452098 10.026869 6.770287 6.931663 30 C 9.988053 9.341648 9.211371 6.181576 6.037755 31 C 8.740606 8.160984 7.851646 4.863026 4.727793 32 H 8.078587 7.342253 7.337354 4.691744 4.198825 33 H 10.352442 9.540229 9.768897 6.936694 6.553536 34 O 12.147749 11.581164 11.339569 8.110771 8.196394 35 C 13.242524 12.788964 12.315594 8.928168 9.212219 36 H 13.173051 12.833262 12.279512 9.093354 9.527727 37 H 13.468467 13.065154 12.348741 8.673511 9.042512 38 H 14.111813 13.576843 13.272033 9.909273 10.090666 39 H 11.626705 11.446637 10.417375 6.967053 7.636859 40 H 9.683325 9.711168 8.211315 4.765221 5.763385 41 H 7.681453 7.750601 5.992284 2.435003 3.594094 42 H 5.710100 6.164634 3.971020 2.525434 3.740533 26 27 28 29 30 26 C 0.000000 27 C 1.394106 0.000000 28 C 2.432136 1.396372 0.000000 29 C 2.808649 2.414755 1.399771 0.000000 30 C 2.423399 2.779367 2.421943 1.402191 0.000000 31 C 1.400773 2.405007 2.793166 2.419458 1.388276 32 H 2.151879 3.387376 3.877041 3.401028 2.144999 33 H 3.411878 3.863978 3.397231 2.145968 1.084719 34 O 4.170542 3.696009 2.447972 1.364867 2.343626 35 C 5.057349 4.232245 2.838711 2.390147 3.646636 36 H 5.193332 4.228046 2.876900 2.768779 4.084705 37 H 5.046269 4.105819 2.788090 2.676924 3.964819 38 H 6.029385 5.290440 3.904459 3.264423 4.350639 39 H 3.404776 2.146808 1.083122 2.168025 3.412182 40 H 2.151426 1.086769 2.144807 3.394661 3.866106 41 H 2.161396 2.634508 4.024170 4.820245 4.575242 42 H 3.980575 4.628153 5.987379 6.695050 6.261317 31 32 33 34 35 31 C 0.000000 32 H 1.083876 0.000000 33 H 2.157908 2.487347 0.000000 34 O 3.627431 4.487838 2.532208 0.000000 35 C 4.806076 5.756376 3.944457 1.418319 0.000000 36 H 5.118754 6.112469 4.502685 2.090071 1.097511 37 H 4.974528 5.960678 4.397026 2.087278 1.096733 38 H 5.622636 6.493595 4.407600 2.014876 1.091393 39 H 3.876096 4.959959 4.301378 2.742077 2.556959 40 H 3.393114 4.289333 4.950676 4.584443 4.884624 41 H 3.426411 3.770111 5.537915 6.175058 6.842687 42 H 4.986040 4.980387 7.105281 8.042824 8.790878 36 37 38 39 40 36 H 0.000000 37 H 1.787873 0.000000 38 H 1.782227 1.784344 0.000000 39 H 2.366917 2.345066 3.641056 0.000000 40 H 4.740649 4.631855 5.971915 2.454504 0.000000 41 H 6.856238 6.637283 7.883291 4.687975 2.390094 42 H 8.662692 8.733807 9.823798 6.638792 4.327215 41 42 41 H 0.000000 42 H 2.329078 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.344954 0.326833 -0.639778 2 8 0 -0.007085 0.455355 -0.201821 3 6 0 -0.845385 -0.481358 -0.876913 4 8 0 -0.423245 -1.814437 -0.644937 5 6 0 0.911053 -2.064273 -1.088932 6 6 0 1.843799 -1.094556 -0.370031 7 1 0 1.785851 -1.291253 0.706569 8 8 0 3.183933 -1.247067 -0.833252 9 6 0 4.083645 -0.375049 -0.173907 10 6 0 3.671521 1.091513 -0.395934 11 6 0 2.237373 1.330135 0.070920 12 8 0 1.921147 2.685339 -0.240892 13 1 0 1.002832 2.828061 0.039176 14 1 0 2.185891 1.156155 1.153772 15 1 0 3.698545 1.282742 -1.480409 16 8 0 4.599960 1.925877 0.279197 17 1 0 4.213313 2.816712 0.258567 18 8 0 4.113745 -0.669832 1.204886 19 6 0 5.411308 -0.809259 1.763498 20 1 0 5.938280 -1.679048 1.345043 21 1 0 6.012139 0.093485 1.611229 22 1 0 5.270939 -0.963000 2.835774 23 1 0 5.058031 -0.564021 -0.635154 24 1 0 0.994385 -1.928592 -2.179073 25 1 0 1.137324 -3.105331 -0.850468 26 6 0 -2.255541 -0.316986 -0.382173 27 6 0 -3.191843 0.388836 -1.136285 28 6 0 -4.498665 0.574421 -0.680623 29 6 0 -4.879993 0.035951 0.553881 30 6 0 -3.942499 -0.669705 1.321536 31 6 0 -2.645558 -0.841115 0.856916 32 1 0 -1.927087 -1.392153 1.452689 33 1 0 -4.252285 -1.077042 2.277948 34 8 0 -6.124720 0.155986 1.100788 35 6 0 -7.150994 0.742508 0.316963 36 1 0 -6.965232 1.809079 0.136828 37 1 0 -7.265161 0.229844 -0.645828 38 1 0 -8.071055 0.634232 0.893942 39 1 0 -5.199148 1.134919 -1.287515 40 1 0 -2.904627 0.809686 -2.096211 41 1 0 -0.778806 -0.274212 -1.959847 42 1 0 1.396945 0.522593 -1.723600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7357334 0.1119372 0.1067687 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1905.6405735243 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.21D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.008033 0.000640 0.000533 Ang= 0.93 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) = -1110.13638027 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0089 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 -0.000499610 -0.001342008 -0.000364247 2 8 -0.001376589 0.000912826 -0.000666892 3 6 0.002075523 0.000337805 -0.000271288 4 8 -0.000664248 -0.001006928 0.000606399 5 6 -0.000856768 -0.000393177 -0.001277594 6 6 0.000546014 0.000884268 0.002089975 7 1 -0.000175122 0.000569669 -0.000479475 8 8 0.000585629 -0.000970964 0.000773905 9 6 -0.000277960 0.002156329 0.001045230 10 6 -0.000618543 -0.000891313 -0.002196113 11 6 -0.000412717 0.000984047 0.000762182 12 8 0.000726733 0.001080267 0.000140486 13 1 -0.000122443 -0.000264120 0.000270784 14 1 -0.001066583 0.000028060 0.000743175 15 1 -0.000016442 -0.000376496 -0.001079846 16 8 0.002092036 -0.000198377 0.001303659 17 1 -0.000634500 -0.000254279 0.000247940 18 8 0.000549858 -0.001485462 -0.000747906 19 6 -0.000773045 0.000517587 0.000085667 20 1 0.000341247 -0.000228859 -0.000357573 21 1 -0.000308201 -0.000365310 -0.000185601 22 1 0.000181720 0.000647658 0.000139238 23 1 -0.000444566 0.000324945 -0.001071838 24 1 0.000176842 -0.000294010 0.000210273 25 1 0.000102248 0.000700231 0.000267144 26 6 0.000357342 -0.001088753 -0.000313863 27 6 -0.000280724 0.001010160 -0.000699541 28 6 0.000204009 0.000289931 0.000774884 29 6 -0.001268924 -0.001729613 0.000583609 30 6 -0.000112520 0.001119488 -0.001978670 31 6 -0.000674784 0.000275544 0.001865657 32 1 0.000213750 0.000602815 -0.000677857 33 1 -0.000021628 0.000214330 0.000717311 34 8 0.001335721 0.000836402 -0.000117839 35 6 -0.000634382 -0.000166061 0.000244874 36 1 -0.000310865 -0.000441976 -0.000481394 37 1 0.000686164 -0.000130654 -0.000070621 38 1 -0.000222146 0.000323553 0.000092999 39 1 0.000313084 -0.000398795 0.000452726 40 1 0.000345062 -0.000448318 -0.000409564 41 1 0.000088460 -0.000634910 -0.000000529 42 1 0.000851868 -0.000705531 0.000030137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002196113 RMS 0.000798660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001994902 RMS 0.000429369 Search for a local minimum. Step number 3 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.38D-03 DEPred=-2.27D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 8.4853D-01 1.1042D+00 Trust test= 1.05D+00 RLast= 3.68D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00509 0.00636 0.00689 0.01088 0.01339 Eigenvalues --- 0.01430 0.01492 0.01590 0.01598 0.01622 Eigenvalues --- 0.01891 0.01986 0.02232 0.02667 0.02767 Eigenvalues --- 0.02783 0.02809 0.02822 0.02835 0.02840 Eigenvalues --- 0.02845 0.02861 0.03263 0.04026 0.04319 Eigenvalues --- 0.04853 0.04935 0.05082 0.05284 0.05484 Eigenvalues --- 0.05859 0.06193 0.06379 0.06506 0.06692 Eigenvalues --- 0.06857 0.06928 0.07226 0.07258 0.09226 Eigenvalues --- 0.09850 0.09988 0.10053 0.10145 0.10635 Eigenvalues --- 0.10646 0.11307 0.11398 0.12274 0.14320 Eigenvalues --- 0.15095 0.15705 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.16117 0.16825 0.17807 Eigenvalues --- 0.18724 0.19731 0.19884 0.20879 0.21992 Eigenvalues --- 0.22725 0.23410 0.23763 0.24919 0.24998 Eigenvalues --- 0.24999 0.25126 0.28094 0.28389 0.28465 Eigenvalues --- 0.28601 0.30397 0.31577 0.31624 0.31680 Eigenvalues --- 0.31733 0.31765 0.31801 0.31881 0.31909 Eigenvalues --- 0.31968 0.31982 0.32015 0.32052 0.32084 Eigenvalues --- 0.32452 0.33305 0.33331 0.33393 0.33539 Eigenvalues --- 0.39035 0.39932 0.40129 0.40488 0.41088 Eigenvalues --- 0.41439 0.42988 0.43184 0.43320 0.44338 Eigenvalues --- 0.44790 0.49839 0.50315 0.50363 0.54923 Eigenvalues --- 0.56083 0.56559 0.58098 0.59289 0.59379 RFO step: Lambda=-4.07228091D-04 EMin= 5.08553892D-03 Quartic linear search produced a step of -0.00691. Iteration 1 RMS(Cart)= 0.02500588 RMS(Int)= 0.00041233 Iteration 2 RMS(Cart)= 0.00047633 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69664 -0.00052 -0.00006 -0.00085 -0.00091 2.69573 R2 2.89193 0.00029 -0.00001 0.00067 0.00066 2.89259 R3 2.87096 -0.00012 0.00007 -0.00185 -0.00178 2.86918 R4 2.08359 0.00097 0.00005 0.00236 0.00241 2.08599 R5 2.69637 0.00113 -0.00004 0.00316 0.00312 2.69950 R6 2.67856 -0.00108 0.00003 -0.00298 -0.00295 2.67561 R7 2.84109 -0.00002 0.00008 -0.00108 -0.00100 2.84009 R8 2.08735 0.00056 0.00005 0.00108 0.00113 2.08847 R9 2.69900 0.00018 -0.00006 0.00154 0.00148 2.70048 R10 2.88280 -0.00052 0.00004 -0.00230 -0.00226 2.88054 R11 2.08193 0.00024 0.00005 0.00006 0.00011 2.08204 R12 2.06306 0.00059 0.00009 0.00059 0.00068 2.06375 R13 2.07105 0.00037 0.00007 0.00023 0.00029 2.07135 R14 2.69496 0.00050 -0.00004 0.00152 0.00147 2.69643 R15 2.67557 0.00122 0.00008 0.00229 0.00237 2.67794 R16 2.90916 0.00080 -0.00004 0.00352 0.00349 2.91266 R17 2.66503 -0.00106 0.00010 -0.00377 -0.00367 2.66137 R18 2.06827 0.00099 0.00008 0.00201 0.00209 2.07036 R19 2.88558 0.00153 0.00002 0.00509 0.00512 2.89070 R20 2.08160 0.00065 0.00006 0.00122 0.00129 2.08289 R21 2.68179 -0.00199 -0.00002 -0.00420 -0.00422 2.67757 R22 2.69497 -0.00090 -0.00007 -0.00113 -0.00119 2.69378 R23 2.07482 0.00081 0.00007 0.00162 0.00169 2.07651 R24 1.83421 0.00029 -0.00009 0.00166 0.00157 1.83578 R25 1.83557 0.00064 -0.00009 0.00225 0.00216 1.83774 R26 2.68259 0.00077 0.00001 0.00173 0.00174 2.68432 R27 2.07813 0.00038 0.00005 0.00046 0.00051 2.07864 R28 2.06934 0.00050 0.00007 0.00062 0.00068 2.07003 R29 2.06415 0.00047 0.00007 0.00046 0.00053 2.06468 R30 2.63448 -0.00039 -0.00008 0.00055 0.00047 2.63495 R31 2.64708 0.00120 -0.00011 0.00376 0.00365 2.65072 R32 2.63876 0.00091 -0.00012 0.00334 0.00321 2.64198 R33 2.05369 0.00065 0.00007 0.00099 0.00106 2.05475 R34 2.64518 -0.00015 -0.00010 0.00123 0.00113 2.64632 R35 2.04680 0.00061 0.00010 0.00052 0.00063 2.04743 R36 2.64976 0.00133 -0.00013 0.00419 0.00406 2.65382 R37 2.57922 -0.00036 0.00005 -0.00131 -0.00127 2.57796 R38 2.62346 -0.00068 -0.00009 0.00011 0.00003 2.62349 R39 2.04982 0.00056 0.00010 0.00045 0.00055 2.05037 R40 2.04823 0.00081 0.00008 0.00140 0.00148 2.04971 R41 2.68023 0.00010 -0.00003 0.00061 0.00058 2.68081 R42 2.07400 0.00060 0.00006 0.00103 0.00109 2.07509 R43 2.07253 0.00069 0.00006 0.00128 0.00135 2.07387 R44 2.06243 0.00019 0.00008 -0.00046 -0.00039 2.06205 A1 1.91601 -0.00015 -0.00011 -0.00092 -0.00103 1.91498 A2 1.93211 -0.00024 -0.00007 -0.00167 -0.00173 1.93038 A3 1.90749 0.00002 0.00003 -0.00114 -0.00111 1.90638 A4 1.91712 0.00014 -0.00005 -0.00179 -0.00185 1.91527 A5 1.89948 -0.00004 0.00014 -0.00015 -0.00001 1.89947 A6 1.89113 0.00028 0.00005 0.00577 0.00582 1.89695 A7 1.93084 -0.00011 0.00004 -0.00101 -0.00097 1.92987 A8 1.94444 -0.00021 -0.00014 -0.00186 -0.00202 1.94242 A9 1.90032 -0.00039 -0.00002 -0.00451 -0.00454 1.89578 A10 1.88109 0.00023 0.00015 0.00180 0.00194 1.88303 A11 1.90531 -0.00005 0.00002 -0.00261 -0.00260 1.90271 A12 1.89534 0.00028 0.00001 0.00484 0.00485 1.90019 A13 1.93763 0.00015 -0.00002 0.00246 0.00244 1.94007 A14 1.97346 0.00008 -0.00010 0.00402 0.00393 1.97738 A15 1.88969 0.00003 -0.00002 0.00109 0.00106 1.89076 A16 1.93555 -0.00034 -0.00005 -0.00173 -0.00179 1.93377 A17 1.86767 -0.00004 0.00007 -0.00390 -0.00383 1.86384 A18 1.91960 0.00034 0.00007 0.00117 0.00124 1.92083 A19 1.95682 -0.00014 -0.00003 0.00023 0.00019 1.95701 A20 1.89431 0.00014 -0.00003 0.00295 0.00292 1.89722 A21 1.88392 -0.00006 -0.00004 0.00009 0.00004 1.88396 A22 1.89929 0.00028 0.00008 0.00503 0.00510 1.90439 A23 1.92665 -0.00019 0.00004 -0.00604 -0.00601 1.92064 A24 1.89285 0.00014 -0.00003 0.00444 0.00439 1.89724 A25 1.93213 -0.00001 0.00002 -0.00224 -0.00222 1.92991 A26 1.92791 -0.00014 -0.00007 -0.00097 -0.00102 1.92689 A27 1.96061 0.00029 0.00006 0.00222 0.00227 1.96289 A28 1.92778 -0.00071 0.00012 -0.00389 -0.00376 1.92402 A29 1.91784 0.00003 -0.00009 0.00375 0.00367 1.92150 A30 1.83707 0.00069 0.00003 0.00488 0.00491 1.84197 A31 1.92394 0.00077 -0.00002 0.00350 0.00348 1.92741 A32 1.91988 -0.00020 0.00000 -0.00237 -0.00237 1.91751 A33 1.93578 -0.00062 -0.00005 -0.00594 -0.00599 1.92979 A34 1.93500 -0.00012 0.00009 -0.00180 -0.00172 1.93329 A35 1.87633 -0.00013 0.00012 -0.00082 -0.00070 1.87563 A36 1.89267 0.00050 0.00002 0.00066 0.00067 1.89333 A37 1.87225 0.00062 0.00012 0.00733 0.00746 1.87971 A38 1.95749 -0.00070 -0.00014 -0.00534 -0.00549 1.95200 A39 1.92863 -0.00015 -0.00021 0.00015 -0.00004 1.92859 A40 1.88123 -0.00011 -0.00000 0.00066 0.00064 1.88187 A41 1.97689 -0.00057 -0.00016 -0.00278 -0.00294 1.97395 A42 1.90623 0.00051 0.00008 0.00373 0.00381 1.91003 A43 1.86493 0.00031 0.00008 -0.00077 -0.00069 1.86424 A44 1.89738 0.00024 0.00020 0.00344 0.00363 1.90101 A45 1.93459 -0.00034 -0.00017 -0.00399 -0.00416 1.93043 A46 1.86130 0.00049 0.00003 0.00270 0.00273 1.86403 A47 1.84282 0.00055 0.00009 0.00235 0.00244 1.84526 A48 2.00950 0.00045 -0.00007 0.00267 0.00260 2.01210 A49 1.94546 -0.00033 -0.00004 -0.00199 -0.00203 1.94343 A50 1.94533 -0.00011 0.00001 -0.00062 -0.00061 1.94472 A51 1.85736 0.00020 0.00007 0.00075 0.00082 1.85818 A52 1.91367 -0.00005 0.00005 -0.00173 -0.00169 1.91199 A53 1.90054 -0.00000 -0.00002 0.00010 0.00007 1.90061 A54 1.89974 0.00031 -0.00007 0.00375 0.00368 1.90342 A55 2.10284 0.00008 0.00003 -0.00009 -0.00006 2.10277 A56 2.10753 -0.00032 0.00001 -0.00137 -0.00136 2.10617 A57 2.07252 0.00024 -0.00004 0.00137 0.00133 2.07385 A58 2.11685 -0.00000 -0.00002 0.00027 0.00024 2.11709 A59 2.09020 -0.00011 0.00002 -0.00087 -0.00085 2.08935 A60 2.07613 0.00011 0.00000 0.00061 0.00061 2.07674 A61 2.08474 -0.00028 0.00011 -0.00251 -0.00241 2.08233 A62 2.08425 0.00032 -0.00010 0.00299 0.00289 2.08713 A63 2.11420 -0.00004 -0.00000 -0.00047 -0.00047 2.11372 A64 2.08781 0.00031 -0.00013 0.00317 0.00303 2.09083 A65 2.17487 -0.00015 0.00002 -0.00091 -0.00089 2.17398 A66 2.02042 -0.00016 0.00012 -0.00218 -0.00207 2.01835 A67 2.09846 -0.00019 0.00008 -0.00185 -0.00177 2.09669 A68 2.07231 -0.00042 0.00004 -0.00319 -0.00315 2.06915 A69 2.11241 0.00060 -0.00012 0.00504 0.00492 2.11734 A70 2.10593 -0.00008 -0.00000 -0.00037 -0.00037 2.10556 A71 2.08505 -0.00031 0.00007 -0.00283 -0.00276 2.08229 A72 2.09217 0.00039 -0.00007 0.00317 0.00310 2.09528 A73 2.06555 -0.00044 -0.00005 -0.00122 -0.00127 2.06428 A74 1.94992 -0.00026 -0.00001 -0.00138 -0.00140 1.94853 A75 1.94676 0.00008 -0.00000 0.00059 0.00059 1.94735 A76 1.85126 -0.00041 0.00001 -0.00275 -0.00274 1.84853 A77 1.90477 0.00006 0.00014 -0.00152 -0.00138 1.90339 A78 1.90273 0.00035 -0.00007 0.00300 0.00294 1.90566 A79 1.90707 0.00019 -0.00008 0.00225 0.00216 1.90923 D1 -1.02910 -0.00013 -0.00015 -0.00531 -0.00547 -1.03457 D2 3.13465 -0.00005 0.00001 -0.00137 -0.00136 3.13330 D3 1.05301 -0.00025 -0.00003 -0.00674 -0.00677 1.04624 D4 1.00270 0.00027 0.00003 0.00260 0.00262 1.00532 D5 -1.04817 -0.00001 0.00004 -0.00546 -0.00542 -1.05359 D6 3.11656 0.00010 0.00005 -0.00372 -0.00366 3.11291 D7 3.13110 -0.00004 -0.00015 -0.00124 -0.00139 3.12971 D8 1.08023 -0.00032 -0.00013 -0.00929 -0.00943 1.07080 D9 -1.03822 -0.00021 -0.00012 -0.00756 -0.00767 -1.04589 D10 -1.08431 0.00035 -0.00003 0.00462 0.00459 -1.07972 D11 -3.13518 0.00007 -0.00001 -0.00343 -0.00345 -3.13863 D12 1.02955 0.00019 -0.00000 -0.00170 -0.00169 1.02786 D13 3.09583 0.00008 -0.00013 0.00310 0.00298 3.09881 D14 -1.12799 0.00005 -0.00013 0.00093 0.00080 -1.12719 D15 1.03729 -0.00042 -0.00041 -0.00342 -0.00383 1.03346 D16 0.97705 0.00033 0.00007 0.00653 0.00661 0.98366 D17 3.03642 0.00030 0.00007 0.00436 0.00443 3.04085 D18 -1.08149 -0.00017 -0.00021 0.00001 -0.00020 -1.08169 D19 -1.09587 0.00013 -0.00010 0.00432 0.00422 -1.09165 D20 0.96350 0.00010 -0.00010 0.00215 0.00205 0.96554 D21 3.12878 -0.00037 -0.00038 -0.00220 -0.00258 3.12619 D22 1.03443 0.00024 0.00024 0.00163 0.00186 1.03629 D23 3.13667 -0.00021 0.00017 -0.00575 -0.00557 3.13109 D24 -1.04318 -0.00012 0.00021 -0.00432 -0.00411 -1.04729 D25 -1.04488 -0.00007 -0.00020 0.00389 0.00370 -1.04119 D26 3.13900 0.00059 -0.00011 0.01241 0.01230 -3.13189 D27 1.02421 0.00027 -0.00010 0.00803 0.00794 1.03215 D28 1.76078 0.00034 -0.00005 0.02961 0.02955 1.79033 D29 -1.35418 0.00039 -0.00014 0.03350 0.03335 -1.32083 D30 -2.39622 -0.00019 -0.00022 0.02291 0.02270 -2.37352 D31 0.77200 -0.00014 -0.00031 0.02680 0.02650 0.79850 D32 -0.30736 0.00022 -0.00020 0.02874 0.02854 -0.27882 D33 2.86086 0.00027 -0.00029 0.03263 0.03234 2.89320 D34 1.01429 0.00031 0.00019 -0.00524 -0.00505 1.00925 D35 -1.09324 0.00008 0.00015 -0.00631 -0.00616 -1.09940 D36 3.12684 0.00013 0.00018 -0.00658 -0.00641 3.12043 D37 -0.97257 -0.00006 -0.00012 0.00430 0.00418 -0.96839 D38 1.08244 0.00031 -0.00006 0.01272 0.01266 1.09510 D39 -3.08303 0.00022 -0.00015 0.01301 0.01285 -3.07017 D40 1.14485 -0.00025 -0.00015 0.00357 0.00341 1.14826 D41 -3.08332 0.00012 -0.00010 0.01199 0.01189 -3.07143 D42 -0.96560 0.00002 -0.00019 0.01227 0.01208 -0.95352 D43 -3.02894 0.00006 -0.00016 0.00827 0.00810 -3.02084 D44 -0.97393 0.00043 -0.00011 0.01669 0.01658 -0.95734 D45 1.14379 0.00034 -0.00020 0.01697 0.01677 1.16056 D46 1.07140 0.00031 -0.00011 0.00902 0.00891 1.08031 D47 -3.12686 0.00011 -0.00012 0.00382 0.00371 -3.12315 D48 -1.02998 0.00018 -0.00019 0.00729 0.00710 -1.02288 D49 -1.03910 -0.00034 0.00035 -0.00489 -0.00455 -1.04364 D50 1.08725 0.00018 0.00034 -0.00057 -0.00023 1.08702 D51 -3.11067 -0.00014 0.00026 -0.00288 -0.00261 -3.11328 D52 0.98685 0.00017 -0.00034 -0.00255 -0.00290 0.98396 D53 -1.05455 -0.00043 -0.00061 -0.00990 -0.01051 -1.06506 D54 -3.14009 -0.00045 -0.00045 -0.00998 -0.01043 3.13266 D55 -1.13589 0.00009 -0.00030 -0.00702 -0.00732 -1.14321 D56 3.10589 -0.00050 -0.00057 -0.01436 -0.01493 3.09096 D57 1.02035 -0.00052 -0.00040 -0.01445 -0.01485 1.00549 D58 3.00727 0.00048 -0.00023 -0.00029 -0.00051 3.00675 D59 0.96587 -0.00011 -0.00050 -0.00763 -0.00813 0.95774 D60 -1.11968 -0.00013 -0.00033 -0.00772 -0.00805 -1.12773 D61 2.28733 0.00056 -0.00022 0.02291 0.02268 2.31002 D62 -1.86721 0.00019 -0.00013 0.02282 0.02269 -1.84452 D63 0.26345 0.00006 -0.00017 0.01820 0.01803 0.28147 D64 -0.95598 -0.00051 0.00012 -0.00136 -0.00124 -0.95722 D65 -3.08614 0.00006 0.00028 0.00201 0.00230 -3.08385 D66 1.10825 0.00016 0.00033 0.00532 0.00565 1.11391 D67 1.08793 -0.00037 0.00039 0.00098 0.00137 1.08930 D68 -1.04224 0.00020 0.00055 0.00436 0.00491 -1.03733 D69 -3.13103 0.00030 0.00060 0.00766 0.00826 -3.12277 D70 -3.07452 -0.00058 0.00013 0.00278 0.00290 -3.07162 D71 1.07850 -0.00001 0.00029 0.00616 0.00644 1.08494 D72 -1.01029 0.00009 0.00034 0.00947 0.00980 -1.00049 D73 -2.95746 0.00022 0.00008 0.00744 0.00751 -2.94994 D74 -0.81478 -0.00005 0.00011 0.00210 0.00222 -0.81257 D75 1.27330 0.00017 0.00005 0.00795 0.00799 1.28129 D76 1.05149 0.00007 -0.00004 -0.00040 -0.00044 1.05105 D77 3.12031 -0.00020 -0.00009 -0.00170 -0.00180 3.11852 D78 -1.09823 0.00009 0.00010 -0.00021 -0.00012 -1.09835 D79 -1.13988 0.00067 -0.00036 0.04183 0.04147 -1.09841 D80 1.00462 0.00029 -0.00032 0.03771 0.03739 1.04201 D81 3.07345 0.00073 -0.00035 0.04235 0.04200 3.11544 D82 -3.11914 0.00013 -0.00021 0.00748 0.00727 -3.11187 D83 0.01720 0.00024 -0.00014 0.01031 0.01017 0.02737 D84 -0.00365 0.00007 -0.00013 0.00363 0.00350 -0.00015 D85 3.13269 0.00017 -0.00006 0.00645 0.00640 3.13909 D86 3.12347 -0.00015 0.00021 -0.00817 -0.00796 3.11551 D87 -0.02655 -0.00024 0.00021 -0.01134 -0.01113 -0.03768 D88 0.00805 -0.00009 0.00012 -0.00432 -0.00420 0.00385 D89 3.14122 -0.00018 0.00012 -0.00750 -0.00737 3.13385 D90 -0.00603 0.00007 0.00006 0.00204 0.00210 -0.00393 D91 3.13277 0.00014 0.00010 0.00378 0.00388 3.13666 D92 3.14078 -0.00003 -0.00001 -0.00077 -0.00078 3.14000 D93 -0.00361 0.00004 0.00003 0.00098 0.00101 -0.00260 D94 0.01134 -0.00019 0.00000 -0.00699 -0.00699 0.00434 D95 3.13858 0.00007 0.00020 0.00016 0.00037 3.13895 D96 -3.12742 -0.00026 -0.00004 -0.00877 -0.00881 -3.13623 D97 -0.00017 0.00000 0.00016 -0.00161 -0.00145 -0.00162 D98 -0.00705 0.00017 -0.00001 0.00633 0.00632 -0.00072 D99 3.13686 0.00018 0.00001 0.00620 0.00622 -3.14011 D100 -3.13552 -0.00007 -0.00019 -0.00022 -0.00040 -3.13593 D101 0.00838 -0.00006 -0.00017 -0.00034 -0.00051 0.00787 D102 0.12084 -0.00065 0.00019 -0.03221 -0.03201 0.08883 D103 -3.03460 -0.00040 0.00038 -0.02526 -0.02489 -3.05949 D104 -0.00275 -0.00003 -0.00006 -0.00063 -0.00068 -0.00343 D105 -3.13588 0.00006 -0.00006 0.00259 0.00254 -3.13334 D106 3.13648 -0.00004 -0.00007 -0.00051 -0.00059 3.13589 D107 0.00335 0.00006 -0.00007 0.00270 0.00263 0.00598 D108 -1.18138 0.00042 -0.00031 0.02961 0.02930 -1.15209 D109 0.95584 0.00037 -0.00014 0.02707 0.02693 0.98277 D110 3.03057 0.00039 -0.00024 0.02843 0.02819 3.05876 Item Value Threshold Converged? Maximum Force 0.001995 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.125677 0.001800 NO RMS Displacement 0.025022 0.001200 NO Predicted change in Energy=-2.078687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001652 0.011859 0.002038 2 8 0 0.010736 -0.017036 1.428236 3 6 0 1.351288 -0.019545 1.921756 4 8 0 2.059566 1.128613 1.491913 5 6 0 2.143649 1.241268 0.069811 6 6 0 0.727562 1.264938 -0.493821 7 1 0 0.211875 2.153394 -0.111501 8 8 0 0.755819 1.281504 -1.920336 9 6 0 -0.542160 1.327948 -2.487154 10 6 0 -1.359682 0.096985 -2.048944 11 6 0 -1.422786 0.002756 -0.523462 12 8 0 -2.125653 -1.197973 -0.213250 13 1 0 -2.147121 -1.268508 0.755401 14 1 0 -1.961656 0.877808 -0.134422 15 1 0 -0.833501 -0.798248 -2.418505 16 8 0 -2.650901 0.186959 -2.625395 17 1 0 -3.182826 -0.500349 -2.189049 18 8 0 -1.195885 2.514614 -2.102613 19 6 0 -1.824841 3.229710 -3.156568 20 1 0 -1.090887 3.577235 -3.898506 21 1 0 -2.588120 2.620991 -3.653347 22 1 0 -2.303703 4.098504 -2.698722 23 1 0 -0.389641 1.306659 -3.571864 24 1 0 2.706111 0.395493 -0.357026 25 1 0 2.686180 2.165108 -0.141930 26 6 0 1.309567 -0.035312 3.424005 27 6 0 1.553839 -1.215050 4.125985 28 6 0 1.484877 -1.257294 5.521717 29 6 0 1.168740 -0.090180 6.228073 30 6 0 0.920551 1.102607 5.529622 31 6 0 0.989075 1.125548 4.143213 32 1 0 0.804670 2.049309 3.605491 33 1 0 0.678790 1.995208 6.097126 34 8 0 1.069974 -0.010457 7.586352 35 6 0 1.408113 -1.155153 8.353051 36 1 0 0.707846 -1.982304 8.176288 37 1 0 2.428498 -1.497503 8.138579 38 1 0 1.341698 -0.846032 9.397429 39 1 0 1.675410 -2.190196 6.038690 40 1 0 1.801199 -2.123954 3.582854 41 1 0 1.856600 -0.919793 1.527269 42 1 0 0.526379 -0.879729 -0.382977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426520 0.000000 3 C 2.346875 1.428513 0.000000 4 O 2.775225 2.348249 1.415871 0.000000 5 C 2.470665 2.824529 2.376381 1.429032 0.000000 6 C 1.530695 2.419008 2.806055 2.394985 1.524317 7 H 2.154821 2.668710 3.186544 2.652371 2.143968 8 O 2.424105 3.668009 4.099876 3.656032 2.426597 9 C 2.867734 4.176716 4.983911 4.758328 3.709333 10 C 2.463129 3.739229 4.809304 5.029233 4.251099 11 C 1.518307 2.421673 3.697983 4.178045 3.821693 12 O 2.456720 2.941640 4.246889 5.082976 4.925135 13 H 2.612303 2.583648 3.893477 4.897434 5.017939 14 H 2.150132 2.670763 4.001089 4.344893 4.126420 15 H 2.685662 4.015028 4.921133 5.232017 4.383465 16 O 3.737660 4.853643 6.061085 6.326724 5.600305 17 H 3.899247 4.849452 6.139063 6.609514 6.042104 18 O 3.482446 4.509110 5.394960 5.043765 4.182502 19 C 4.864919 5.910256 6.814311 6.411833 5.487471 20 H 5.396275 6.519704 7.264744 6.706543 5.627300 21 H 5.184239 6.287744 7.319368 7.092382 6.176988 22 H 5.413819 6.271051 7.187914 6.739421 5.967203 23 H 3.821307 5.187819 5.913503 5.627801 4.436624 24 H 2.755031 3.259200 2.683403 2.091425 1.101766 25 H 3.444400 3.792779 3.288381 2.033816 1.092087 26 C 3.663704 2.381258 1.502911 2.377016 3.684558 27 C 4.574006 3.330804 2.515727 3.561861 4.778485 28 C 5.854704 4.524148 3.809145 4.718278 6.033247 29 C 6.335299 4.938092 4.310762 4.970939 6.375530 30 C 5.708616 4.347727 3.802822 4.195370 5.596850 31 C 4.400527 3.103827 2.525333 2.859258 4.235450 32 H 4.216742 3.104924 2.722850 2.624816 3.866113 33 H 6.445331 5.127763 4.684570 4.885235 6.248421 34 O 7.659219 6.248553 5.671584 6.278452 7.695321 35 C 8.548653 7.155490 6.531032 7.260523 8.654242 36 H 8.443563 7.062892 6.586775 7.495720 8.841262 37 H 8.623865 7.284645 6.480248 7.156170 8.525668 38 H 9.529170 8.121990 7.521227 8.179960 9.591892 39 H 6.640157 5.361907 4.665396 5.642274 6.900848 40 H 4.541180 3.505317 2.718493 3.875305 4.876829 41 H 2.575876 2.057181 1.105172 2.058740 2.622358 42 H 1.103859 2.071382 2.594646 3.146317 2.705403 6 7 8 9 10 6 C 0.000000 7 H 1.096110 0.000000 8 O 1.426891 2.080373 0.000000 9 C 2.364221 2.625577 1.417106 0.000000 10 C 2.852913 3.233001 2.427956 1.541312 0.000000 11 C 2.493587 2.732593 2.886654 2.527394 1.529692 12 O 3.779615 4.087304 4.167113 3.749449 2.373478 13 H 4.030224 4.245679 4.699914 4.453274 3.216984 14 H 2.740608 2.520293 3.276755 2.784411 2.153475 15 H 3.224603 3.889379 2.664485 2.147161 1.102218 16 O 4.137591 4.287425 3.647037 2.401615 1.416911 17 H 4.613153 4.783571 4.331297 3.225625 1.923614 18 O 2.801705 2.465115 2.315800 1.408334 2.423766 19 C 4.179153 3.818259 3.461731 2.389579 3.355171 20 H 4.499484 4.250402 3.548783 2.711514 3.950351 21 H 4.776530 4.539085 3.997435 2.686619 3.233230 22 H 4.698857 4.099427 4.231081 3.289951 4.162396 23 H 3.274788 3.612879 2.010039 1.095587 2.173379 24 H 2.165479 3.061325 2.651903 3.994769 4.413883 25 H 2.184105 2.474520 2.769436 4.077142 4.927762 26 C 4.168782 4.300601 5.531963 6.342647 6.090613 27 C 5.308076 5.577057 6.589963 7.388752 6.952682 28 C 6.566724 6.707195 7.896908 8.656464 8.200030 29 C 6.871305 6.792599 8.273365 8.994078 8.656613 30 C 6.028720 5.781751 7.453926 8.152239 7.977808 31 C 4.646493 4.445570 6.070037 6.807893 6.702046 32 H 4.174391 3.765404 5.579128 6.281293 6.361496 33 H 6.631459 6.228168 8.049534 8.696310 8.609128 34 O 8.187372 8.042109 9.599216 10.289112 9.937490 35 C 9.197126 9.166575 10.578528 11.290677 10.836514 36 H 9.258280 9.275636 10.611152 11.235180 10.637363 37 H 9.221853 9.290117 10.568940 11.389213 10.985369 38 H 10.132629 10.034580 11.530891 12.227772 11.798567 39 H 7.450508 7.670304 8.731806 9.486041 8.936040 40 H 5.408934 5.871109 6.555537 7.365593 6.829414 41 H 3.183171 3.851644 4.235965 5.188639 4.916056 42 H 2.156932 3.061445 2.662150 3.231589 2.699378 11 12 13 14 15 11 C 0.000000 12 O 1.425484 0.000000 13 H 1.943262 0.971454 0.000000 14 H 1.098840 2.083742 2.330849 0.000000 15 H 2.140106 2.587003 3.467048 3.049415 0.000000 16 O 2.441377 2.830613 3.715100 2.675310 2.077590 17 H 2.474882 2.346929 3.214427 2.758998 2.379227 18 O 2.975673 4.268192 4.835815 2.671949 3.347561 19 C 4.184272 5.325222 5.970037 3.831909 4.213305 20 H 4.927269 6.120006 6.801156 4.713117 4.626176 21 H 4.243741 5.160681 5.895740 3.976679 4.036672 22 H 4.720479 5.853370 6.384380 4.131043 5.120371 23 H 3.472795 4.535108 5.333427 3.804096 2.440878 24 H 4.150871 5.089768 5.249786 4.697896 4.266563 25 H 4.658855 5.871042 5.996309 4.822818 5.133461 26 C 4.801010 5.136355 4.537721 4.919054 6.269748 27 C 5.653379 5.689280 5.006076 5.906761 6.978787 28 C 6.825424 6.777115 5.992436 6.959106 8.284487 29 C 7.232417 7.319212 6.506421 7.156655 8.903574 30 C 6.583367 6.895840 6.150283 6.359170 8.358390 31 C 5.371739 5.837727 5.200432 5.202532 7.076646 32 H 5.118416 5.806412 5.276740 4.797074 6.861539 33 H 7.226248 7.608032 6.868161 6.859498 9.088806 34 O 8.484286 8.512110 7.654690 8.342070 10.214744 35 C 9.388675 9.266652 8.389089 9.355504 11.008116 36 H 9.174186 8.889783 7.983101 9.185552 10.771600 37 H 9.597609 9.517513 8.689075 9.662199 11.071658 38 H 10.333774 10.223088 9.329254 10.234254 12.014577 39 H 7.580877 7.383721 6.585924 7.794113 8.930639 40 H 5.637269 5.539676 4.931076 6.081759 6.686961 41 H 3.976300 4.354897 4.092330 4.535599 4.777086 42 H 2.144239 2.676445 2.931665 3.056311 2.449344 16 17 18 19 20 16 O 0.000000 17 H 0.972489 0.000000 18 O 2.794342 3.611843 0.000000 19 C 3.197320 4.085776 1.420482 0.000000 20 H 3.943149 4.891334 2.089359 1.099970 0.000000 21 H 2.642941 3.498658 2.086723 1.095410 1.793381 22 H 3.927608 4.709785 2.022700 1.092581 1.783852 23 H 2.694963 3.602685 2.065885 2.435240 2.398740 24 H 5.821216 6.232048 4.771091 6.033220 6.089561 25 H 6.210081 6.763179 4.363125 5.529080 5.511098 26 C 7.233945 7.204459 6.582015 7.986791 8.510690 27 C 8.076299 7.926314 7.763169 9.176434 9.713548 28 C 9.250187 9.045238 8.918754 10.315041 10.897148 29 C 9.646261 9.484319 9.043048 10.394935 11.004701 30 C 8.949748 8.887354 8.045128 9.354766 9.952853 31 C 7.742379 7.755375 6.761205 8.101384 8.660615 32 H 7.364324 7.481817 6.066397 7.350722 7.889086 33 H 9.509941 9.476317 8.427331 9.665558 10.273618 34 O 10.870311 10.671681 10.265775 11.588311 12.224681 35 C 11.781474 11.517003 11.382833 12.733827 13.369411 36 H 11.517953 11.170216 11.379906 12.728441 13.414342 37 H 12.020850 11.795812 11.580813 12.962167 13.528875 38 H 12.710477 12.443363 12.246805 13.573558 14.221978 39 H 9.971670 9.703285 9.831601 11.232983 11.817933 40 H 7.981471 7.796888 7.926119 9.339684 9.840654 41 H 6.227928 6.275569 5.855668 7.260145 7.638715 42 H 4.032539 4.142949 4.176709 5.487124 5.902459 21 22 23 24 25 21 H 0.000000 22 H 1.781921 0.000000 23 H 2.562698 3.495769 0.000000 24 H 6.621741 6.655379 4.555116 0.000000 25 H 6.352647 5.930779 4.686369 1.782751 0.000000 26 C 8.505106 8.223865 7.323277 4.053656 4.410534 27 C 9.611922 9.470539 8.330246 4.900915 5.560824 28 C 10.761607 10.517297 9.632283 6.227579 6.725538 29 C 10.913610 10.454214 10.020901 6.779595 6.925741 30 C 9.947019 9.331499 9.197570 6.192000 6.034307 31 C 8.707412 8.154320 7.839392 4.871688 4.724755 32 H 8.032968 7.321495 7.313845 4.695969 4.194837 33 H 10.302234 9.522923 9.752180 6.951633 6.556242 34 O 12.109376 11.577910 11.330095 8.120283 8.189722 35 C 13.205405 12.787501 12.308372 8.941741 9.209902 36 H 13.114647 12.818405 12.249115 9.080992 9.503030 37 H 13.460236 13.082664 12.366879 8.708375 9.058032 38 H 14.063658 13.566660 13.260248 9.927356 10.093264 39 H 11.630167 11.477084 10.433369 6.975193 7.628263 40 H 9.702744 9.748200 8.231578 4.763312 5.749197 41 H 7.689699 7.768553 6.000320 2.449941 3.604308 42 H 5.714059 6.176961 3.973460 2.525489 3.740839 26 27 28 29 30 26 C 0.000000 27 C 1.394355 0.000000 28 C 2.434002 1.398073 0.000000 29 C 2.808138 2.415038 1.400370 0.000000 30 C 2.424833 2.782586 2.426450 1.404340 0.000000 31 C 1.402702 2.407832 2.797147 2.420106 1.388291 32 H 2.152558 3.389426 3.881781 3.404099 2.147546 33 H 3.415621 3.867410 3.399947 2.146168 1.085009 34 O 4.169311 3.695850 2.447338 1.364197 2.343368 35 C 5.055615 4.230001 2.834215 2.388933 3.647869 36 H 5.170786 4.208246 2.859399 2.754651 4.070228 37 H 5.061345 4.116518 2.792147 2.686556 3.980091 38 H 6.028274 5.288601 3.900100 3.262828 4.351378 39 H 3.407923 2.150379 1.083453 2.168559 3.416359 40 H 2.151595 1.087329 2.147172 3.396090 3.869902 41 H 2.163137 2.632901 4.025879 4.822755 4.580952 42 H 3.977378 4.636686 5.993887 6.688946 6.248509 31 32 33 34 35 31 C 0.000000 32 H 1.084658 0.000000 33 H 2.161101 2.495399 0.000000 34 O 3.626604 4.490019 2.528539 0.000000 35 C 4.806238 5.759517 3.942827 1.418624 0.000000 36 H 5.099365 6.095528 4.488246 2.089819 1.098088 37 H 4.991521 5.980432 4.407724 2.088503 1.097445 38 H 5.623011 6.497534 4.405008 2.012963 1.091189 39 H 3.880470 4.965083 4.302821 2.740998 2.549318 40 H 3.396000 4.290654 4.954681 4.585799 4.883428 41 H 3.432082 3.773742 5.546896 6.177229 6.844548 42 H 4.972084 4.956268 7.090855 8.035007 8.784731 36 37 38 39 40 36 H 0.000000 37 H 1.788042 0.000000 38 H 1.784395 1.786128 0.000000 39 H 2.355572 2.335914 3.633079 0.000000 40 H 4.723888 4.641182 5.971056 2.459948 0.000000 41 H 6.830668 6.661099 7.887331 4.690382 2.382962 42 H 8.631896 8.753092 9.814389 6.653977 4.347538 41 42 41 H 0.000000 42 H 2.328118 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.341353 0.310167 -0.650690 2 8 0 -0.011755 0.445467 -0.219699 3 6 0 -0.847294 -0.504456 -0.883153 4 8 0 -0.424490 -1.830617 -0.623879 5 6 0 0.914580 -2.090381 -1.049964 6 6 0 1.840993 -1.104562 -0.347495 7 1 0 1.787061 -1.280362 0.733080 8 8 0 3.181822 -1.259376 -0.810342 9 6 0 4.082898 -0.376567 -0.164664 10 6 0 3.666986 1.086419 -0.414321 11 6 0 2.228031 1.327268 0.045417 12 8 0 1.906842 2.674094 -0.293557 13 1 0 0.986024 2.820355 -0.020750 14 1 0 2.171669 1.178157 1.132632 15 1 0 3.704735 1.260045 -1.502123 16 8 0 4.583345 1.934423 0.255614 17 1 0 4.191130 2.823745 0.223850 18 8 0 4.120147 -0.648226 1.216718 19 6 0 5.420096 -0.748366 1.780523 20 1 0 5.981942 -1.587744 1.344969 21 1 0 5.986378 0.179877 1.647808 22 1 0 5.281131 -0.931887 2.848579 23 1 0 5.060055 -0.568908 -0.621259 24 1 0 1.005512 -1.981498 -2.142560 25 1 0 1.135815 -3.125603 -0.781587 26 6 0 -2.255699 -0.333667 -0.387202 27 6 0 -3.203640 0.330574 -1.164643 28 6 0 -4.508967 0.530007 -0.705343 29 6 0 -4.871955 0.048729 0.558638 30 6 0 -3.923846 -0.620986 1.349044 31 6 0 -2.630766 -0.806448 0.879043 32 1 0 -1.901665 -1.330626 1.487428 33 1 0 -4.227200 -0.986727 2.324469 34 8 0 -6.111153 0.185888 1.112361 35 6 0 -7.139529 0.762780 0.323607 36 1 0 -6.932920 1.817185 0.097023 37 1 0 -7.281926 0.215424 -0.616877 38 1 0 -8.049080 0.696290 0.922764 39 1 0 -5.221880 1.053936 -1.330743 40 1 0 -2.927839 0.705110 -2.147466 41 1 0 -0.781207 -0.314164 -1.969812 42 1 0 1.394755 0.481116 -1.739923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7338049 0.1120782 0.1070171 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1905.9156036610 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.25D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999936 0.011325 -0.000373 -0.000439 Ang= 1.30 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) = -1110.13665970 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0089 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 0.000014580 -0.000345025 0.000332051 2 8 -0.000540663 0.000248615 -0.000307381 3 6 0.000743105 0.000762897 0.000125082 4 8 -0.000170049 -0.000460684 0.000075131 5 6 -0.000226541 -0.000097671 -0.000338138 6 6 0.000016410 -0.000132672 0.000638826 7 1 -0.000114647 0.000212955 -0.000181331 8 8 -0.000044332 0.000240881 -0.000194439 9 6 -0.000501597 0.000615818 0.000104627 10 6 -0.000321049 0.000173555 -0.000589255 11 6 0.000065594 -0.000213123 -0.000144525 12 8 0.000013813 0.000191574 0.000613932 13 1 0.000075889 0.000042206 -0.000536979 14 1 -0.000175968 0.000045693 0.000049150 15 1 -0.000081872 -0.000115205 -0.000099818 16 8 0.000102253 -0.000890554 0.000599499 17 1 0.000146560 0.000431614 -0.000199563 18 8 0.000528657 -0.000264907 0.000349345 19 6 -0.000319639 -0.000092820 -0.000043233 20 1 0.000201123 -0.000124103 -0.000213179 21 1 -0.000192699 -0.000124850 0.000064188 22 1 0.000223810 0.000303581 0.000126113 23 1 0.000371871 -0.000045242 -0.000404257 24 1 0.000060470 -0.000071391 -0.000030411 25 1 0.000166633 0.000281953 -0.000016294 26 6 0.000271468 -0.001296989 0.000941120 27 6 -0.000277957 0.001095768 0.000062984 28 6 -0.000121231 0.001354758 -0.000162559 29 6 -0.000672008 -0.001086068 -0.000330024 30 6 0.000186229 -0.000499373 -0.001791475 31 6 -0.000242215 -0.000268889 0.001287426 32 1 0.000006781 0.000204617 -0.000200465 33 1 -0.000055760 0.000191756 0.000272507 34 8 0.001112666 0.000415576 0.000237889 35 6 -0.000668404 -0.000140278 -0.000099512 36 1 -0.000113990 -0.000112659 -0.000158030 37 1 0.000359315 0.000137400 0.000140038 38 1 -0.000081977 -0.000008457 0.000246725 39 1 0.000184064 -0.000214533 0.000041954 40 1 0.000109867 -0.000197340 -0.000147057 41 1 -0.000094032 -0.000165671 -0.000022180 42 1 0.000055470 0.000017286 -0.000098482 ------------------------------------------------------------------- Cartesian Forces: Max 0.001791475 RMS 0.000427405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296653 RMS 0.000222332 Search for a local minimum. Step number 4 out of a maximum of 243 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 2 3 4 DE= -2.79D-04 DEPred=-2.08D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 1.4270D+00 4.2832D-01 Trust test= 1.34D+00 RLast= 1.43D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00395 0.00642 0.00688 0.00860 0.01116 Eigenvalues --- 0.01389 0.01493 0.01589 0.01599 0.01635 Eigenvalues --- 0.01895 0.01937 0.02249 0.02658 0.02780 Eigenvalues --- 0.02804 0.02807 0.02833 0.02839 0.02842 Eigenvalues --- 0.02854 0.02862 0.03267 0.04025 0.04348 Eigenvalues --- 0.04863 0.04993 0.05120 0.05306 0.05445 Eigenvalues --- 0.05842 0.06177 0.06497 0.06652 0.06753 Eigenvalues --- 0.06890 0.06992 0.07252 0.07572 0.09224 Eigenvalues --- 0.09844 0.10060 0.10090 0.10149 0.10616 Eigenvalues --- 0.10663 0.11324 0.11438 0.12344 0.14300 Eigenvalues --- 0.15040 0.15769 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16085 0.16205 0.16634 0.17806 Eigenvalues --- 0.18448 0.19788 0.20105 0.20892 0.21994 Eigenvalues --- 0.23019 0.23383 0.24070 0.24877 0.24995 Eigenvalues --- 0.25011 0.25487 0.28107 0.28370 0.28569 Eigenvalues --- 0.28727 0.30494 0.31549 0.31655 0.31695 Eigenvalues --- 0.31742 0.31765 0.31840 0.31890 0.31916 Eigenvalues --- 0.31978 0.32005 0.32025 0.32043 0.32087 Eigenvalues --- 0.32273 0.33302 0.33324 0.33352 0.33411 Eigenvalues --- 0.39064 0.39783 0.40131 0.40344 0.41095 Eigenvalues --- 0.41508 0.42986 0.43194 0.43334 0.44395 Eigenvalues --- 0.44703 0.50157 0.50332 0.50362 0.55190 Eigenvalues --- 0.56204 0.56560 0.59177 0.59372 0.62054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.87236963D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.46957 -1.46957 Iteration 1 RMS(Cart)= 0.04039314 RMS(Int)= 0.00127528 Iteration 2 RMS(Cart)= 0.00146705 RMS(Int)= 0.00000977 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69573 -0.00003 -0.00134 0.00104 -0.00030 2.69544 R2 2.89259 0.00006 0.00097 -0.00038 0.00059 2.89319 R3 2.86918 -0.00000 -0.00262 0.00127 -0.00135 2.86783 R4 2.08599 0.00005 0.00353 -0.00263 0.00091 2.08690 R5 2.69950 0.00054 0.00459 -0.00059 0.00400 2.70350 R6 2.67561 -0.00027 -0.00433 0.00152 -0.00282 2.67279 R7 2.84009 0.00035 -0.00146 0.00210 0.00063 2.84072 R8 2.08847 0.00010 0.00166 -0.00109 0.00057 2.08904 R9 2.70048 0.00025 0.00217 0.00022 0.00239 2.70287 R10 2.88054 -0.00005 -0.00332 0.00145 -0.00187 2.87867 R11 2.08204 0.00010 0.00016 -0.00014 0.00003 2.08206 R12 2.06375 0.00032 0.00100 0.00005 0.00106 2.06480 R13 2.07135 0.00016 0.00043 -0.00020 0.00023 2.07158 R14 2.69643 0.00034 0.00217 0.00033 0.00248 2.69891 R15 2.67794 -0.00001 0.00349 -0.00303 0.00046 2.67840 R16 2.91266 0.00043 0.00513 -0.00073 0.00440 2.91706 R17 2.66137 -0.00038 -0.00539 0.00129 -0.00410 2.65727 R18 2.07036 0.00045 0.00307 -0.00058 0.00249 2.07285 R19 2.89070 0.00016 0.00753 -0.00444 0.00309 2.89379 R20 2.08289 0.00009 0.00189 -0.00139 0.00050 2.08339 R21 2.67757 -0.00042 -0.00620 0.00280 -0.00339 2.67418 R22 2.69378 -0.00022 -0.00175 0.00098 -0.00077 2.69300 R23 2.07651 0.00014 0.00248 -0.00162 0.00086 2.07736 R24 1.83578 -0.00054 0.00231 -0.00213 0.00017 1.83595 R25 1.83774 -0.00047 0.00318 -0.00253 0.00065 1.83839 R26 2.68432 0.00007 0.00255 -0.00139 0.00116 2.68549 R27 2.07864 0.00024 0.00076 0.00015 0.00091 2.07955 R28 2.07003 0.00017 0.00101 -0.00049 0.00051 2.07054 R29 2.06468 0.00020 0.00079 -0.00030 0.00049 2.06517 R30 2.63495 -0.00110 0.00069 -0.00247 -0.00178 2.63316 R31 2.65072 -0.00021 0.00536 -0.00277 0.00259 2.65331 R32 2.64198 -0.00031 0.00472 -0.00261 0.00211 2.64409 R33 2.05475 0.00026 0.00156 -0.00042 0.00114 2.05589 R34 2.64632 -0.00092 0.00166 -0.00251 -0.00084 2.64547 R35 2.04743 0.00024 0.00092 -0.00032 0.00060 2.04802 R36 2.65382 -0.00007 0.00597 -0.00270 0.00327 2.65709 R37 2.57796 0.00034 -0.00186 0.00191 0.00005 2.57801 R38 2.62349 -0.00130 0.00004 -0.00259 -0.00254 2.62095 R39 2.05037 0.00031 0.00081 0.00017 0.00097 2.05134 R40 2.04971 0.00027 0.00217 -0.00086 0.00132 2.05102 R41 2.68081 0.00005 0.00085 -0.00015 0.00070 2.68151 R42 2.07509 0.00018 0.00160 -0.00077 0.00083 2.07592 R43 2.07387 0.00026 0.00198 -0.00063 0.00134 2.07522 R44 2.06205 0.00024 -0.00057 0.00075 0.00019 2.06223 A1 1.91498 0.00001 -0.00151 0.00186 0.00035 1.91533 A2 1.93038 -0.00002 -0.00254 0.00236 -0.00018 1.93020 A3 1.90638 0.00005 -0.00163 0.00253 0.00090 1.90728 A4 1.91527 -0.00006 -0.00272 0.00107 -0.00167 1.91361 A5 1.89947 -0.00001 -0.00001 -0.00210 -0.00211 1.89737 A6 1.89695 0.00003 0.00856 -0.00585 0.00270 1.89965 A7 1.92987 0.00004 -0.00142 0.00059 -0.00084 1.92903 A8 1.94242 -0.00016 -0.00297 0.00230 -0.00070 1.94173 A9 1.89578 -0.00002 -0.00667 0.00423 -0.00246 1.89332 A10 1.88303 -0.00000 0.00286 -0.00396 -0.00110 1.88193 A11 1.90271 0.00030 -0.00383 0.00509 0.00124 1.90395 A12 1.90019 -0.00003 0.00713 -0.00486 0.00226 1.90245 A13 1.94007 -0.00008 0.00359 -0.00288 0.00071 1.94078 A14 1.97738 0.00017 0.00577 -0.00098 0.00478 1.98217 A15 1.89076 -0.00001 0.00156 -0.00062 0.00093 1.89169 A16 1.93377 -0.00004 -0.00262 0.00217 -0.00045 1.93332 A17 1.86384 0.00001 -0.00563 0.00254 -0.00309 1.86075 A18 1.92083 0.00005 0.00182 -0.00187 -0.00005 1.92079 A19 1.95701 -0.00001 0.00028 0.00055 0.00084 1.95784 A20 1.89722 -0.00000 0.00429 -0.00257 0.00171 1.89894 A21 1.88396 -0.00004 0.00005 0.00042 0.00044 1.88440 A22 1.90439 0.00006 0.00750 -0.00386 0.00362 1.90802 A23 1.92064 0.00005 -0.00883 0.00537 -0.00349 1.91716 A24 1.89724 0.00007 0.00646 -0.00244 0.00399 1.90124 A25 1.92991 -0.00004 -0.00326 0.00148 -0.00178 1.92813 A26 1.92689 -0.00010 -0.00151 -0.00110 -0.00258 1.92430 A27 1.96289 -0.00011 0.00334 -0.00384 -0.00055 1.96234 A28 1.92402 0.00003 -0.00553 0.00110 -0.00442 1.91960 A29 1.92150 -0.00062 0.00539 -0.00958 -0.00418 1.91732 A30 1.84197 0.00002 0.00721 -0.00669 0.00052 1.84250 A31 1.92741 0.00058 0.00511 0.00179 0.00690 1.93431 A32 1.91751 -0.00010 -0.00348 0.00331 -0.00017 1.91733 A33 1.92979 0.00005 -0.00880 0.00976 0.00095 1.93073 A34 1.93329 -0.00016 -0.00252 0.00017 -0.00236 1.93093 A35 1.87563 -0.00004 -0.00103 -0.00005 -0.00108 1.87455 A36 1.89333 0.00046 0.00098 0.00410 0.00506 1.89839 A37 1.87971 0.00016 0.01096 -0.00857 0.00240 1.88211 A38 1.95200 -0.00029 -0.00807 0.00452 -0.00355 1.94845 A39 1.92859 -0.00013 -0.00006 -0.00042 -0.00047 1.92812 A40 1.88187 0.00019 0.00094 0.00130 0.00222 1.88409 A41 1.97395 -0.00013 -0.00433 0.00370 -0.00062 1.97333 A42 1.91003 0.00001 0.00559 -0.00421 0.00137 1.91141 A43 1.86424 0.00005 -0.00102 0.00130 0.00028 1.86452 A44 1.90101 -0.00008 0.00534 -0.00623 -0.00089 1.90012 A45 1.93043 -0.00003 -0.00611 0.00380 -0.00231 1.92812 A46 1.86403 -0.00006 0.00401 -0.00344 0.00058 1.86460 A47 1.84526 0.00020 0.00358 -0.00101 0.00256 1.84782 A48 2.01210 -0.00013 0.00382 -0.00262 0.00120 2.01330 A49 1.94343 -0.00013 -0.00298 0.00098 -0.00201 1.94143 A50 1.94472 -0.00007 -0.00090 0.00032 -0.00059 1.94413 A51 1.85818 -0.00009 0.00121 -0.00236 -0.00116 1.85702 A52 1.91199 0.00007 -0.00248 0.00167 -0.00082 1.91117 A53 1.90061 0.00002 0.00011 -0.00016 -0.00005 1.90056 A54 1.90342 0.00020 0.00541 -0.00060 0.00480 1.90822 A55 2.10277 0.00041 -0.00010 0.00242 0.00232 2.10509 A56 2.10617 -0.00037 -0.00200 -0.00111 -0.00311 2.10306 A57 2.07385 -0.00004 0.00196 -0.00125 0.00070 2.07455 A58 2.11709 0.00001 0.00036 -0.00004 0.00030 2.11739 A59 2.08935 -0.00003 -0.00124 0.00051 -0.00074 2.08861 A60 2.07674 0.00001 0.00090 -0.00046 0.00043 2.07718 A61 2.08233 0.00016 -0.00354 0.00250 -0.00105 2.08128 A62 2.08713 -0.00017 0.00424 -0.00336 0.00089 2.08802 A63 2.11372 0.00001 -0.00069 0.00086 0.00016 2.11389 A64 2.09083 -0.00035 0.00445 -0.00377 0.00065 2.09148 A65 2.17398 0.00041 -0.00131 0.00320 0.00187 2.17585 A66 2.01835 -0.00006 -0.00304 0.00055 -0.00250 2.01585 A67 2.09669 0.00024 -0.00260 0.00251 -0.00009 2.09660 A68 2.06915 -0.00025 -0.00463 0.00069 -0.00395 2.06521 A69 2.11734 0.00001 0.00723 -0.00320 0.00404 2.12137 A70 2.10556 -0.00002 -0.00055 0.00004 -0.00051 2.10505 A71 2.08229 -0.00007 -0.00406 0.00147 -0.00259 2.07970 A72 2.09528 0.00009 0.00456 -0.00149 0.00307 2.09835 A73 2.06428 0.00029 -0.00187 0.00326 0.00139 2.06567 A74 1.94853 -0.00010 -0.00205 0.00096 -0.00109 1.94743 A75 1.94735 -0.00006 0.00086 -0.00089 -0.00003 1.94732 A76 1.84853 0.00008 -0.00402 0.00277 -0.00126 1.84727 A77 1.90339 0.00016 -0.00203 0.00203 -0.00001 1.90338 A78 1.90566 0.00002 0.00432 -0.00214 0.00217 1.90784 A79 1.90923 -0.00010 0.00318 -0.00290 0.00028 1.90951 D1 -1.03457 -0.00004 -0.00804 0.00510 -0.00295 -1.03752 D2 3.13330 0.00003 -0.00199 0.00102 -0.00098 3.13232 D3 1.04624 -0.00002 -0.00995 0.00519 -0.00477 1.04147 D4 1.00532 0.00010 0.00386 -0.00190 0.00195 1.00727 D5 -1.05359 0.00001 -0.00796 0.00289 -0.00509 -1.05868 D6 3.11291 0.00007 -0.00537 0.00334 -0.00201 3.11090 D7 3.12971 0.00005 -0.00204 0.00291 0.00088 3.13059 D8 1.07080 -0.00005 -0.01386 0.00770 -0.00616 1.06464 D9 -1.04589 0.00001 -0.01127 0.00815 -0.00308 -1.04897 D10 -1.07972 0.00004 0.00675 -0.00482 0.00192 -1.07780 D11 -3.13863 -0.00006 -0.00507 -0.00003 -0.00511 3.13944 D12 1.02786 0.00000 -0.00248 0.00042 -0.00204 1.02582 D13 3.09881 -0.00006 0.00437 -0.00387 0.00051 3.09932 D14 -1.12719 0.00005 0.00117 0.00077 0.00194 -1.12525 D15 1.03346 -0.00007 -0.00563 0.00517 -0.00046 1.03300 D16 0.98366 -0.00002 0.00971 -0.00843 0.00129 0.98494 D17 3.04085 0.00008 0.00651 -0.00379 0.00272 3.04357 D18 -1.08169 -0.00004 -0.00030 0.00062 0.00031 -1.08137 D19 -1.09165 0.00002 0.00621 -0.00301 0.00321 -1.08844 D20 0.96554 0.00012 0.00301 0.00163 0.00464 0.97018 D21 3.12619 -0.00000 -0.00380 0.00603 0.00223 3.12843 D22 1.03629 -0.00010 0.00273 -0.00417 -0.00144 1.03485 D23 3.13109 0.00015 -0.00819 0.00626 -0.00192 3.12917 D24 -1.04729 0.00004 -0.00604 0.00293 -0.00311 -1.05040 D25 -1.04119 0.00013 0.00543 0.00025 0.00569 -1.03550 D26 -3.13189 0.00007 0.01807 -0.00971 0.00837 -3.12352 D27 1.03215 0.00001 0.01166 -0.00632 0.00534 1.03749 D28 1.79033 0.00011 0.04343 0.00932 0.05273 1.84307 D29 -1.32083 0.00012 0.04901 0.00683 0.05583 -1.26500 D30 -2.37352 0.00008 0.03335 0.01777 0.05114 -2.32239 D31 0.79850 0.00009 0.03894 0.01528 0.05423 0.85273 D32 -0.27882 0.00018 0.04195 0.01324 0.05519 -0.22363 D33 2.89320 0.00019 0.04753 0.01075 0.05829 2.95149 D34 1.00925 0.00007 -0.00742 0.00123 -0.00619 1.00305 D35 -1.09940 0.00005 -0.00905 0.00259 -0.00645 -1.10586 D36 3.12043 0.00006 -0.00941 0.00298 -0.00644 3.11399 D37 -0.96839 0.00002 0.00615 -0.00128 0.00485 -0.96354 D38 1.09510 0.00011 0.01861 -0.00698 0.01163 1.10674 D39 -3.07017 0.00000 0.01889 -0.00899 0.00989 -3.06028 D40 1.14826 -0.00001 0.00501 -0.00014 0.00486 1.15312 D41 -3.07143 0.00008 0.01748 -0.00584 0.01164 -3.05979 D42 -0.95352 -0.00002 0.01775 -0.00785 0.00990 -0.94362 D43 -3.02084 0.00002 0.01191 -0.00433 0.00757 -3.01327 D44 -0.95734 0.00010 0.02437 -0.01003 0.01435 -0.94300 D45 1.16056 0.00000 0.02465 -0.01204 0.01261 1.17317 D46 1.08031 0.00012 0.01309 -0.00353 0.00956 1.08987 D47 -3.12315 0.00008 0.00546 0.00132 0.00680 -3.11635 D48 -1.02288 0.00008 0.01043 -0.00148 0.00895 -1.01392 D49 -1.04364 -0.00010 -0.00668 -0.00211 -0.00879 -1.05244 D50 1.08702 0.00024 -0.00034 -0.00549 -0.00584 1.08118 D51 -3.11328 -0.00001 -0.00383 -0.00278 -0.00660 -3.11988 D52 0.98396 -0.00001 -0.00426 0.00643 0.00216 0.98612 D53 -1.06506 -0.00009 -0.01545 0.01667 0.00121 -1.06385 D54 3.13266 -0.00017 -0.01533 0.01494 -0.00041 3.13225 D55 -1.14321 0.00036 -0.01075 0.01655 0.00581 -1.13740 D56 3.09096 0.00029 -0.02194 0.02679 0.00486 3.09582 D57 1.00549 0.00021 -0.02183 0.02506 0.00324 1.00873 D58 3.00675 -0.00002 -0.00076 0.00089 0.00014 3.00689 D59 0.95774 -0.00010 -0.01195 0.01113 -0.00081 0.95692 D60 -1.12773 -0.00018 -0.01183 0.00940 -0.00243 -1.13016 D61 2.31002 0.00012 0.03333 0.00764 0.04097 2.35098 D62 -1.84452 0.00014 0.03335 0.00382 0.03717 -1.80735 D63 0.28147 0.00044 0.02649 0.01576 0.04227 0.32374 D64 -0.95722 0.00009 -0.00182 0.00108 -0.00074 -0.95795 D65 -3.08385 0.00011 0.00337 -0.00478 -0.00140 -3.08524 D66 1.11391 0.00016 0.00831 -0.00665 0.00167 1.11557 D67 1.08930 0.00004 0.00201 -0.00395 -0.00193 1.08736 D68 -1.03733 0.00007 0.00721 -0.00981 -0.00259 -1.03992 D69 -3.12277 0.00012 0.01215 -0.01168 0.00047 -3.12229 D70 -3.07162 -0.00020 0.00427 -0.00737 -0.00312 -3.07474 D71 1.08494 -0.00017 0.00946 -0.01323 -0.00378 1.08116 D72 -1.00049 -0.00012 0.01440 -0.01511 -0.00072 -1.00121 D73 -2.94994 0.00014 0.01104 -0.00161 0.00943 -2.94052 D74 -0.81257 0.00007 0.00326 0.00436 0.00762 -0.80495 D75 1.28129 -0.00002 0.01174 -0.00376 0.00798 1.28928 D76 1.05105 -0.00013 -0.00064 -0.00392 -0.00455 1.04650 D77 3.11852 0.00006 -0.00264 0.00065 -0.00200 3.11652 D78 -1.09835 -0.00002 -0.00018 -0.00398 -0.00416 -1.10252 D79 -1.09841 0.00041 0.06095 0.00804 0.06899 -1.02942 D80 1.04201 0.00036 0.05495 0.01113 0.06608 1.10810 D81 3.11544 0.00051 0.06172 0.00913 0.07085 -3.09689 D82 -3.11187 -0.00001 0.01068 -0.00555 0.00515 -3.10672 D83 0.02737 0.00006 0.01494 -0.00528 0.00967 0.03704 D84 -0.00015 -0.00002 0.00514 -0.00310 0.00204 0.00189 D85 3.13909 0.00005 0.00940 -0.00283 0.00656 -3.13754 D86 3.11551 -0.00000 -0.01170 0.00515 -0.00654 3.10897 D87 -0.03768 -0.00002 -0.01635 0.00712 -0.00922 -0.04690 D88 0.00385 -0.00000 -0.00617 0.00264 -0.00353 0.00032 D89 3.13385 -0.00003 -0.01083 0.00461 -0.00621 3.12764 D90 -0.00393 0.00005 0.00308 0.00033 0.00341 -0.00052 D91 3.13666 0.00009 0.00570 0.00046 0.00617 -3.14036 D92 3.14000 -0.00001 -0.00114 0.00007 -0.00108 3.13892 D93 -0.00260 0.00003 0.00148 0.00019 0.00168 -0.00092 D94 0.00434 -0.00007 -0.01027 0.00290 -0.00738 -0.00303 D95 3.13895 0.00003 0.00054 -0.00046 0.00010 3.13904 D96 -3.13623 -0.00011 -0.01295 0.00278 -0.01018 3.13678 D97 -0.00162 -0.00001 -0.00213 -0.00058 -0.00270 -0.00432 D98 -0.00072 0.00005 0.00929 -0.00335 0.00595 0.00523 D99 -3.14011 0.00005 0.00914 -0.00346 0.00570 -3.13441 D100 -3.13593 -0.00004 -0.00059 -0.00029 -0.00088 -3.13680 D101 0.00787 -0.00004 -0.00074 -0.00040 -0.00113 0.00674 D102 0.08883 -0.00043 -0.04704 -0.00337 -0.05040 0.03843 D103 -3.05949 -0.00033 -0.03657 -0.00662 -0.04320 -3.10270 D104 -0.00343 -0.00001 -0.00100 0.00055 -0.00044 -0.00387 D105 -3.13334 0.00001 0.00373 -0.00145 0.00230 -3.13104 D106 3.13589 -0.00001 -0.00086 0.00067 -0.00019 3.13571 D107 0.00598 0.00001 0.00387 -0.00133 0.00256 0.00854 D108 -1.15209 0.00028 0.04306 0.00693 0.04999 -1.10209 D109 0.98277 0.00038 0.03957 0.00960 0.04918 1.03194 D110 3.05876 0.00027 0.04142 0.00731 0.04873 3.10749 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.196439 0.001800 NO RMS Displacement 0.040654 0.001200 NO Predicted change in Energy=-1.507683D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003496 0.010706 0.000782 2 8 0 0.016166 -0.016956 1.426820 3 6 0 1.360355 -0.034402 1.916261 4 8 0 2.079195 1.103340 1.481191 5 6 0 2.156310 1.221325 0.057855 6 6 0 0.738786 1.257203 -0.498803 7 1 0 0.231336 2.152969 -0.122207 8 8 0 0.762933 1.266147 -1.926775 9 6 0 -0.536313 1.332457 -2.489300 10 6 0 -1.365473 0.107515 -2.047890 11 6 0 -1.421810 0.016068 -0.520333 12 8 0 -2.136213 -1.175853 -0.204431 13 1 0 -2.152030 -1.245978 0.764451 14 1 0 -1.951939 0.896777 -0.130769 15 1 0 -0.849047 -0.792140 -2.421237 16 8 0 -2.659203 0.205865 -2.612815 17 1 0 -3.196355 -0.471827 -2.167158 18 8 0 -1.164948 2.528425 -2.099709 19 6 0 -1.831387 3.232158 -3.139007 20 1 0 -1.135755 3.500512 -3.948376 21 1 0 -2.661689 2.646754 -3.549396 22 1 0 -2.222110 4.148596 -2.689815 23 1 0 -0.388125 1.310071 -3.575921 24 1 0 2.710827 0.373364 -0.375033 25 1 0 2.704456 2.143408 -0.149935 26 6 0 1.320177 -0.045521 3.418929 27 6 0 1.611807 -1.209055 4.127966 28 6 0 1.538743 -1.247170 5.524728 29 6 0 1.165589 -0.091977 6.221918 30 6 0 0.873624 1.087955 5.515129 31 6 0 0.948807 1.106601 4.130349 32 1 0 0.733310 2.019139 3.583695 33 1 0 0.593435 1.971173 6.080621 34 8 0 1.056335 -0.005953 7.579037 35 6 0 1.383715 -1.147845 8.355211 36 1 0 0.711629 -1.989493 8.139125 37 1 0 2.421500 -1.465680 8.188079 38 1 0 1.260284 -0.845599 9.396517 39 1 0 1.772578 -2.166591 6.048691 40 1 0 1.904629 -2.108287 3.590164 41 1 0 1.852022 -0.942980 1.522789 42 1 0 0.521256 -0.884821 -0.385896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426363 0.000000 3 C 2.347800 1.430629 0.000000 4 O 2.773804 2.348214 1.414381 0.000000 5 C 2.470519 2.826238 2.379931 1.430298 0.000000 6 C 1.531010 2.419439 2.808402 2.395985 1.523328 7 H 2.157852 2.674763 3.196033 2.662177 2.146138 8 O 2.422468 3.667508 4.100886 3.656949 2.425337 9 C 2.870353 4.178773 4.987446 4.760060 3.708175 10 C 2.465867 3.741394 4.812979 5.031084 4.251786 11 C 1.517592 2.420800 3.698645 4.176756 3.819671 12 O 2.455277 2.938836 4.245731 5.079931 4.923516 13 H 2.609355 2.578818 3.889914 4.892471 5.014844 14 H 2.150849 2.671036 4.003588 4.346392 4.125363 15 H 2.690272 4.019583 4.926410 5.234156 4.385443 16 O 3.736166 4.850351 6.060289 6.326038 5.599357 17 H 3.895105 4.841888 6.134269 6.604773 6.038913 18 O 3.480838 4.506707 5.391962 5.037675 4.170653 19 C 4.858273 5.900591 6.812736 6.416443 5.492276 20 H 5.391891 6.526273 7.288357 6.750002 5.664121 21 H 5.162918 6.247318 7.296495 7.082719 6.185242 22 H 5.414311 6.269641 7.179656 6.721019 5.940469 23 H 3.825508 5.191519 5.918518 5.630700 4.436930 24 H 2.757245 3.264999 2.690739 2.092221 1.101780 25 H 3.444753 3.792128 3.289168 2.033043 1.092646 26 C 3.663406 2.381125 1.503246 2.377146 3.687932 27 C 4.594359 3.356092 2.516878 3.545567 4.771691 28 C 5.869686 4.541421 3.810992 4.708203 6.030055 29 C 6.329577 4.931507 4.310444 4.973727 6.379810 30 C 5.685562 4.320918 3.801111 4.210261 5.607577 31 C 4.375834 3.072664 2.524568 2.880248 4.249286 32 H 4.171774 3.051571 2.718556 2.659063 3.884969 33 H 6.415287 5.093502 4.685337 4.910741 6.267261 34 O 7.651059 6.239539 5.671003 6.281760 7.699633 35 C 8.546563 7.152041 6.534552 7.266614 8.663486 36 H 8.410403 7.030619 6.554941 7.467526 8.814952 37 H 8.663620 7.321137 6.519991 7.190229 8.566847 38 H 9.518016 8.108671 7.524778 8.192764 9.606542 39 H 6.666895 5.391438 4.668312 5.625703 6.893138 40 H 4.581278 3.552465 2.720144 3.846139 4.860748 41 H 2.577416 2.058421 1.105473 2.059311 2.631129 42 H 1.104339 2.072256 2.593690 3.141014 2.702993 6 7 8 9 10 6 C 0.000000 7 H 1.096233 0.000000 8 O 1.428204 2.079787 0.000000 9 C 2.365084 2.620240 1.417347 0.000000 10 C 2.854708 3.231398 2.426357 1.543642 0.000000 11 C 2.491798 2.730887 2.883380 2.528600 1.531328 12 O 3.777834 4.085719 4.163517 3.751256 2.374745 13 H 4.027225 4.244930 4.695793 4.454858 3.218676 14 H 2.739591 2.518885 3.276065 2.785047 2.154583 15 H 3.227503 3.889271 2.660736 2.148568 1.102480 16 O 4.137716 4.283639 3.647721 2.406476 1.415115 17 H 4.610671 4.777074 4.330623 3.230331 1.924056 18 O 2.793405 2.449712 2.310839 1.406167 2.429753 19 C 4.180541 3.810585 3.473500 2.389184 3.342305 20 H 4.521714 4.280699 3.561499 2.681175 3.895773 21 H 4.774956 4.512100 4.033239 2.714481 3.222178 22 H 4.682692 4.073640 4.219150 3.288276 4.180458 23 H 3.277404 3.608649 2.011603 1.096907 2.176287 24 H 2.164586 3.062481 2.645610 3.991728 4.414220 25 H 2.184245 2.473294 2.774213 4.078340 4.930660 26 C 4.169380 4.307967 5.532408 6.344490 6.092803 27 C 5.315221 5.592215 6.595991 7.406882 6.981314 28 C 6.572270 6.719979 7.902122 8.670927 8.222784 29 C 6.868081 6.794154 8.270903 8.989483 8.650768 30 C 6.017824 5.772897 7.444860 8.131334 7.948212 31 C 4.636359 4.437778 6.062074 6.787955 6.672682 32 H 4.152994 3.742137 5.561757 6.242174 6.306658 33 H 6.619645 6.216047 8.040160 8.667631 8.566401 34 O 8.182169 8.040567 9.595040 10.281016 9.927525 35 C 9.197485 9.170058 10.579790 11.289013 10.833211 36 H 9.227977 9.254203 10.579421 11.205183 10.605991 37 H 9.257836 9.324821 10.607733 11.427364 11.026838 38 H 10.129713 10.032759 11.529257 12.216560 11.780385 39 H 7.460614 7.688563 8.741346 9.511656 8.976277 40 H 5.422670 5.894057 6.567106 7.399783 6.884112 41 H 3.188562 3.862322 4.238613 5.194094 4.919914 42 H 2.155999 3.062965 2.656950 3.234051 2.703091 11 12 13 14 15 11 C 0.000000 12 O 1.425075 0.000000 13 H 1.943360 0.971545 0.000000 14 H 1.099294 2.082109 2.330848 0.000000 15 H 2.143523 2.591960 3.471648 3.052057 0.000000 16 O 2.438370 2.825416 3.710929 2.671729 2.075904 17 H 2.469632 2.339198 3.206907 2.751095 2.382647 18 O 2.978649 4.272834 4.839820 2.675510 3.351019 19 C 4.167547 5.304264 5.949243 3.810254 4.204183 20 H 4.896393 6.073419 6.765554 4.692517 4.565218 21 H 4.199171 5.106587 5.832871 3.905531 4.047765 22 H 4.735496 5.876586 6.406113 4.146810 5.135008 23 H 3.475567 4.539005 5.337000 3.805968 2.442342 24 H 4.150597 5.091460 5.250530 4.698405 4.268261 25 H 4.657128 5.869628 5.992453 4.820423 5.138447 26 C 4.800007 5.133519 4.532502 4.918844 6.274593 27 C 5.684227 5.728736 5.047877 5.938993 7.008686 28 C 6.848605 6.806882 6.023457 6.983266 8.309449 29 C 7.222483 7.305796 6.490167 7.145156 8.902422 30 C 6.545591 6.848162 6.096784 6.316369 8.335962 31 C 5.332722 5.789409 5.145783 5.159019 7.054132 32 H 5.049740 5.726433 5.189828 4.718845 6.816623 33 H 7.173300 7.540334 6.793328 6.798133 9.055288 34 O 8.470034 8.493728 7.633470 8.325007 10.210488 35 C 9.380881 9.255169 8.374411 9.344459 11.011066 36 H 9.141118 8.853651 7.946016 9.155124 10.742002 37 H 9.633434 9.554631 8.722139 9.690790 11.122398 38 H 10.309219 10.189380 9.290681 10.204089 12.004643 39 H 7.623660 7.440548 6.646298 7.838494 8.972275 40 H 5.698619 5.621102 5.018437 6.144011 6.741804 41 H 3.976442 4.352417 4.086480 4.537519 4.782663 42 H 2.145968 2.679509 2.932608 3.058738 2.455389 16 17 18 19 20 16 O 0.000000 17 H 0.972835 0.000000 18 O 2.808979 3.623903 0.000000 19 C 3.181291 4.065358 1.421099 0.000000 20 H 3.867728 4.816460 2.088869 1.100452 0.000000 21 H 2.614408 3.452824 2.087062 1.095682 1.793478 22 H 3.967633 4.750855 2.022565 1.092839 1.784420 23 H 2.702709 3.611914 2.065682 2.443013 2.344292 24 H 5.820046 6.230638 4.758195 6.036883 6.110976 25 H 6.211980 6.762264 4.349959 5.540199 5.569301 26 C 7.230532 7.196191 6.576960 7.980104 8.537162 27 C 8.104421 7.955533 7.775799 9.186341 9.744558 28 C 9.271120 9.065727 8.927323 10.319034 10.928546 29 C 9.631732 9.462951 9.030359 10.375870 11.028919 30 C 8.906314 8.832620 8.013519 9.317122 9.970755 31 C 7.700605 7.702752 6.730762 8.067899 8.679977 32 H 7.293411 7.397262 6.013637 7.296835 7.900630 33 H 9.448375 9.399819 8.385716 9.616204 10.291246 34 O 10.850067 10.643812 10.248673 11.562905 12.246706 35 C 11.767553 11.495837 11.371719 12.713707 13.391535 36 H 11.479822 11.126325 11.347547 12.685773 13.403755 37 H 12.052673 11.822815 11.604054 12.979199 13.587151 38 H 12.676435 12.398383 12.224115 13.539789 14.237832 39 H 10.014536 9.750010 9.852343 11.249394 11.853937 40 H 8.041194 7.864146 7.955881 9.368026 9.875836 41 H 6.226894 6.270869 5.854507 7.261654 7.655395 42 H 4.032876 4.142957 4.175008 5.483071 5.887962 21 22 23 24 25 21 H 0.000000 22 H 1.785395 0.000000 23 H 2.637521 3.493695 0.000000 24 H 6.641446 6.629062 4.552648 0.000000 25 H 6.372222 5.894305 4.689978 1.784310 0.000000 26 C 8.465291 8.213110 7.326926 4.062453 4.409584 27 C 9.595411 9.480796 8.348388 4.897846 5.543764 28 C 10.730610 10.523166 9.647492 6.229533 6.712428 29 C 10.845611 10.434461 10.018853 6.791470 6.925718 30 C 9.853624 9.288283 9.180879 6.211277 6.046394 31 C 8.624745 8.113143 7.824025 4.892935 4.741107 32 H 7.924702 7.254380 7.281517 4.721300 4.223843 33 H 10.187711 9.465147 9.728788 6.979385 6.580722 34 O 12.029238 11.552394 11.324817 8.133170 8.189815 35 C 13.133314 12.768981 12.309860 8.960606 9.214890 36 H 13.019046 12.788624 12.220428 9.059292 9.474214 37 H 13.435745 13.092433 12.409290 8.763144 9.089997 38 H 13.970507 13.533236 13.253237 9.953549 10.107153 39 H 11.616983 11.497853 10.458918 6.971077 7.607066 40 H 9.717767 9.778379 8.264058 4.746718 5.718825 41 H 7.680289 7.763294 6.007606 2.464150 3.612538 42 H 5.710595 6.178138 3.977535 2.525345 3.740616 26 27 28 29 30 26 C 0.000000 27 C 1.393410 0.000000 28 C 2.434362 1.399191 0.000000 29 C 2.807633 2.414873 1.399924 0.000000 30 C 2.424507 2.783055 2.428021 1.406071 0.000000 31 C 1.404072 2.408701 2.798670 2.420382 1.386945 32 H 2.152761 3.389576 3.883955 3.406450 2.148774 33 H 3.417574 3.868307 3.400052 2.145674 1.085523 34 O 4.168654 3.696742 2.448168 1.364225 2.343018 35 C 5.058264 4.233836 2.836465 2.390266 3.650351 36 H 5.140973 4.184352 2.840816 2.735384 4.047503 37 H 5.096524 4.148009 2.814329 2.707426 4.007697 38 H 6.031191 5.292759 3.902506 3.264198 4.353540 39 H 3.408703 2.152187 1.083768 2.168517 3.418315 40 H 2.150792 1.087931 2.148938 3.396736 3.870972 41 H 2.164172 2.629724 4.025691 4.824646 4.584838 42 H 3.977360 4.655037 6.008498 6.686327 6.232022 31 32 33 34 35 31 C 0.000000 32 H 1.085355 0.000000 33 H 2.162715 2.501301 0.000000 34 O 3.625299 4.490891 2.523600 0.000000 35 C 4.808444 5.763695 3.940378 1.418993 0.000000 36 H 5.070734 6.068076 4.465231 2.089726 1.098529 37 H 5.025001 6.016170 4.426642 2.089357 1.098157 38 H 5.625001 6.501794 4.401598 2.012420 1.091287 39 H 3.882322 4.967557 4.302615 2.742867 2.551291 40 H 3.397190 4.290417 4.956168 4.588085 4.888709 41 H 3.437433 3.777962 5.554292 6.179748 6.851516 42 H 4.954294 4.922967 7.069494 8.031119 8.787489 36 37 38 39 40 36 H 0.000000 37 H 1.788977 0.000000 38 H 1.786212 1.786965 0.000000 39 H 2.350933 2.342938 3.635299 0.000000 40 H 4.704297 4.671288 5.976897 2.462762 0.000000 41 H 6.794968 6.709964 7.896533 4.689065 2.373762 42 H 8.598402 8.801214 9.810367 6.679270 4.384021 41 42 41 H 0.000000 42 H 2.327530 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.340693 0.288171 -0.663070 2 8 0 -0.012908 0.434390 -0.237752 3 6 0 -0.847705 -0.534207 -0.879339 4 8 0 -0.423137 -1.851234 -0.586667 5 6 0 0.920041 -2.123401 -0.995996 6 6 0 1.841850 -1.117035 -0.319223 7 1 0 1.793283 -1.263976 0.766032 8 8 0 3.183653 -1.279640 -0.780622 9 6 0 4.084118 -0.383632 -0.151969 10 6 0 3.667680 1.073918 -0.443440 11 6 0 2.225434 1.323389 0.006737 12 8 0 1.901941 2.660021 -0.366904 13 1 0 0.979429 2.810764 -0.102049 14 1 0 2.168072 1.204637 1.098091 15 1 0 3.709987 1.216796 -1.535804 16 8 0 4.574862 1.945046 0.205179 17 1 0 4.176057 2.830887 0.153722 18 8 0 4.112601 -0.628148 1.232483 19 6 0 5.407387 -0.668415 1.816802 20 1 0 6.029313 -1.449591 1.354235 21 1 0 5.913835 0.299591 1.733171 22 1 0 5.262081 -0.910698 2.872492 23 1 0 5.064002 -0.587950 -0.600619 24 1 0 1.017656 -2.048368 -2.090875 25 1 0 1.137029 -3.150428 -0.692670 26 6 0 -2.255951 -0.350722 -0.386464 27 6 0 -3.221805 0.237154 -1.200787 28 6 0 -4.526147 0.452715 -0.742574 29 6 0 -4.865686 0.068797 0.560157 30 6 0 -3.898803 -0.529062 1.387645 31 6 0 -2.609972 -0.732666 0.917456 32 1 0 -1.865004 -1.202916 1.551398 33 1 0 -4.190408 -0.823351 2.391001 34 8 0 -6.099541 0.229007 1.119659 35 6 0 -7.134520 0.782272 0.322000 36 1 0 -6.902631 1.811620 0.016330 37 1 0 -7.321739 0.175716 -0.574095 38 1 0 -8.026315 0.784812 0.950969 39 1 0 -5.256045 0.911141 -1.399573 40 1 0 -2.962776 0.534685 -2.214677 41 1 0 -0.781266 -0.368671 -1.970327 42 1 0 1.395975 0.426104 -1.757365 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7314661 0.1121630 0.1072842 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.1662547011 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.26D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999851 0.017283 -0.000223 -0.000287 Ang= 1.98 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) = -1110.13684744 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0089 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 0.000486112 0.000336379 0.000417239 2 8 0.000302527 0.000073935 -0.000061189 3 6 -0.000298859 -0.000014450 -0.000099618 4 8 0.000069020 0.000447484 -0.000096531 5 6 0.000202378 0.000014536 0.000566020 6 6 -0.000309565 -0.000408453 -0.000414455 7 1 0.000075450 -0.000129592 0.000141160 8 8 -0.000032384 0.000484563 0.000005784 9 6 -0.000120755 -0.001259984 -0.000142090 10 6 0.000567550 0.000452954 0.000545640 11 6 -0.000077310 -0.000330218 -0.000578282 12 8 -0.000207585 -0.000252220 0.000534834 13 1 0.000114697 0.000105087 -0.000628940 14 1 0.000219544 0.000018490 -0.000101018 15 1 -0.000026778 0.000014845 0.000179581 16 8 -0.001089090 -0.000436968 -0.000139819 17 1 0.000541208 0.000570545 -0.000243030 18 8 -0.000065257 0.000689461 0.000066996 19 6 -0.000275535 -0.000219645 0.000054859 20 1 -0.000055992 -0.000085167 0.000021664 21 1 0.000062545 0.000115903 0.000093429 22 1 0.000080920 0.000090495 -0.000066809 23 1 0.000235866 0.000033983 0.000195983 24 1 0.000037246 0.000020592 -0.000063694 25 1 0.000048721 -0.000174092 -0.000151727 26 6 -0.000184271 -0.000580681 0.000728673 27 6 0.000062226 0.000485052 0.000373271 28 6 -0.000271155 0.001327038 -0.000437500 29 6 -0.000127011 -0.000159584 -0.000578875 30 6 0.000289840 -0.001103108 -0.000366714 31 6 0.000303012 -0.000398537 0.000054305 32 1 -0.000223988 -0.000094858 0.000228351 33 1 -0.000064248 0.000077087 -0.000208232 34 8 0.000559170 0.000040366 0.000241236 35 6 -0.000356381 -0.000105770 -0.000597408 36 1 0.000070182 0.000161720 0.000085893 37 1 -0.000018782 0.000185249 0.000184506 38 1 0.000018318 -0.000162398 0.000160334 39 1 0.000023871 -0.000080925 -0.000138785 40 1 -0.000171961 0.000042976 0.000140355 41 1 -0.000065863 0.000052793 0.000073105 42 1 -0.000327632 0.000155114 0.000021499 ------------------------------------------------------------------- Cartesian Forces: Max 0.001327038 RMS 0.000350711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006065 RMS 0.000210122 Search for a local minimum. Step number 5 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -1.88D-04 DEPred=-1.51D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 1.4270D+00 6.8365D-01 Trust test= 1.25D+00 RLast= 2.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00267 0.00643 0.00687 0.00779 0.01117 Eigenvalues --- 0.01422 0.01493 0.01588 0.01599 0.01639 Eigenvalues --- 0.01907 0.01936 0.02259 0.02664 0.02796 Eigenvalues --- 0.02806 0.02812 0.02835 0.02839 0.02845 Eigenvalues --- 0.02859 0.02920 0.03310 0.04019 0.04368 Eigenvalues --- 0.04859 0.05002 0.05123 0.05321 0.05503 Eigenvalues --- 0.05866 0.06199 0.06511 0.06663 0.06773 Eigenvalues --- 0.06910 0.07007 0.07258 0.07626 0.09245 Eigenvalues --- 0.09850 0.10065 0.10111 0.10196 0.10620 Eigenvalues --- 0.10671 0.11335 0.11450 0.12338 0.14284 Eigenvalues --- 0.15029 0.15928 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16042 0.16092 0.16349 0.16971 0.17805 Eigenvalues --- 0.18512 0.19784 0.20116 0.20909 0.22011 Eigenvalues --- 0.23034 0.23412 0.24145 0.24841 0.25004 Eigenvalues --- 0.25017 0.25564 0.28207 0.28466 0.28578 Eigenvalues --- 0.29096 0.30548 0.31580 0.31652 0.31694 Eigenvalues --- 0.31745 0.31767 0.31854 0.31892 0.31915 Eigenvalues --- 0.31978 0.31998 0.32029 0.32050 0.32089 Eigenvalues --- 0.32698 0.33319 0.33325 0.33403 0.33635 Eigenvalues --- 0.39106 0.40048 0.40136 0.40718 0.41097 Eigenvalues --- 0.41986 0.43010 0.43215 0.43315 0.44413 Eigenvalues --- 0.45830 0.50158 0.50336 0.50470 0.55447 Eigenvalues --- 0.56285 0.56593 0.59205 0.59373 0.63651 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.11623025D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38346 0.01624 -0.39970 Iteration 1 RMS(Cart)= 0.02655850 RMS(Int)= 0.00052880 Iteration 2 RMS(Cart)= 0.00062360 RMS(Int)= 0.00000576 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69544 -0.00017 -0.00048 -0.00006 -0.00054 2.69490 R2 2.89319 -0.00021 0.00049 -0.00080 -0.00030 2.89289 R3 2.86783 0.00019 -0.00123 0.00090 -0.00033 2.86750 R4 2.08690 -0.00029 0.00131 -0.00129 0.00002 2.08692 R5 2.70350 -0.00029 0.00278 -0.00155 0.00123 2.70473 R6 2.67279 0.00028 -0.00226 0.00129 -0.00098 2.67182 R7 2.84072 -0.00013 -0.00016 -0.00039 -0.00054 2.84018 R8 2.08904 -0.00010 0.00067 -0.00053 0.00014 2.08918 R9 2.70287 -0.00015 0.00151 -0.00095 0.00056 2.70343 R10 2.87867 0.00023 -0.00162 0.00126 -0.00036 2.87831 R11 2.08206 0.00003 0.00005 0.00003 0.00009 2.08215 R12 2.06480 -0.00009 0.00068 -0.00055 0.00013 2.06493 R13 2.07158 -0.00009 0.00021 -0.00038 -0.00017 2.07141 R14 2.69891 -0.00004 0.00154 -0.00053 0.00100 2.69992 R15 2.67840 -0.00004 0.00112 -0.00042 0.00070 2.67910 R16 2.91706 -0.00046 0.00309 -0.00245 0.00064 2.91770 R17 2.65727 0.00066 -0.00304 0.00244 -0.00060 2.65667 R18 2.07285 -0.00016 0.00179 -0.00112 0.00068 2.07353 R19 2.89379 -0.00052 0.00323 -0.00278 0.00046 2.89425 R20 2.08339 -0.00009 0.00070 -0.00051 0.00020 2.08358 R21 2.67418 0.00066 -0.00299 0.00237 -0.00062 2.67356 R22 2.69300 0.00015 -0.00077 0.00059 -0.00019 2.69282 R23 2.07736 -0.00013 0.00100 -0.00073 0.00027 2.07763 R24 1.83595 -0.00064 0.00069 -0.00119 -0.00050 1.83546 R25 1.83839 -0.00081 0.00112 -0.00160 -0.00049 1.83791 R26 2.68549 -0.00004 0.00114 -0.00044 0.00070 2.68619 R27 2.07955 -0.00007 0.00055 -0.00042 0.00013 2.07968 R28 2.07054 -0.00014 0.00047 -0.00061 -0.00014 2.07040 R29 2.06517 0.00002 0.00040 -0.00012 0.00029 2.06545 R30 2.63316 -0.00087 -0.00050 -0.00122 -0.00172 2.63144 R31 2.65331 -0.00080 0.00245 -0.00206 0.00040 2.65371 R32 2.64409 -0.00086 0.00209 -0.00207 0.00002 2.64411 R33 2.05589 -0.00015 0.00086 -0.00074 0.00012 2.05601 R34 2.64547 -0.00101 0.00013 -0.00172 -0.00159 2.64389 R35 2.04802 0.00001 0.00048 -0.00018 0.00030 2.04832 R36 2.65709 -0.00092 0.00288 -0.00244 0.00043 2.65752 R37 2.57801 0.00006 -0.00049 0.00024 -0.00024 2.57777 R38 2.62095 -0.00080 -0.00096 -0.00096 -0.00192 2.61903 R39 2.05134 -0.00003 0.00059 -0.00032 0.00027 2.05161 R40 2.05102 -0.00015 0.00110 -0.00082 0.00028 2.05130 R41 2.68151 -0.00022 0.00050 -0.00063 -0.00013 2.68138 R42 2.07592 -0.00018 0.00075 -0.00082 -0.00006 2.07586 R43 2.07522 -0.00010 0.00105 -0.00067 0.00038 2.07560 R44 2.06223 0.00011 -0.00008 0.00029 0.00020 2.06244 A1 1.91533 0.00003 -0.00028 0.00057 0.00029 1.91562 A2 1.93020 0.00008 -0.00076 0.00079 0.00003 1.93023 A3 1.90728 -0.00001 -0.00010 0.00034 0.00024 1.90752 A4 1.91361 -0.00006 -0.00138 0.00061 -0.00078 1.91283 A5 1.89737 0.00008 -0.00081 0.00076 -0.00004 1.89732 A6 1.89965 -0.00012 0.00336 -0.00310 0.00026 1.89991 A7 1.92903 0.00004 -0.00071 0.00013 -0.00059 1.92844 A8 1.94173 0.00002 -0.00107 0.00052 -0.00056 1.94116 A9 1.89332 0.00009 -0.00276 0.00191 -0.00085 1.89247 A10 1.88193 0.00004 0.00036 0.00014 0.00049 1.88242 A11 1.90395 -0.00009 -0.00057 0.00002 -0.00055 1.90339 A12 1.90245 0.00002 0.00281 -0.00133 0.00147 1.90392 A13 1.94078 -0.00010 0.00125 -0.00126 -0.00001 1.94077 A14 1.98217 -0.00014 0.00340 -0.00294 0.00045 1.98262 A15 1.89169 -0.00005 0.00078 -0.00089 -0.00012 1.89157 A16 1.93332 0.00008 -0.00089 0.00080 -0.00009 1.93323 A17 1.86075 0.00005 -0.00272 0.00213 -0.00059 1.86016 A18 1.92079 -0.00001 0.00048 -0.00028 0.00019 1.92098 A19 1.95784 0.00002 0.00040 0.00002 0.00042 1.95826 A20 1.89894 -0.00008 0.00182 -0.00166 0.00016 1.89909 A21 1.88440 0.00003 0.00018 -0.00001 0.00015 1.88455 A22 1.90802 -0.00004 0.00343 -0.00268 0.00074 1.90876 A23 1.91716 -0.00000 -0.00374 0.00269 -0.00106 1.91610 A24 1.90124 -0.00007 0.00329 -0.00241 0.00086 1.90210 A25 1.92813 0.00006 -0.00157 0.00130 -0.00027 1.92786 A26 1.92430 0.00003 -0.00140 0.00100 -0.00039 1.92391 A27 1.96234 -0.00004 0.00070 0.00025 0.00092 1.96326 A28 1.91960 0.00016 -0.00320 0.00256 -0.00064 1.91896 A29 1.91732 -0.00014 -0.00014 -0.00047 -0.00060 1.91672 A30 1.84250 -0.00011 0.00216 -0.00228 -0.00012 1.84238 A31 1.93431 0.00005 0.00403 -0.00071 0.00332 1.93763 A32 1.91733 0.00003 -0.00101 0.00036 -0.00065 1.91668 A33 1.93073 0.00000 -0.00203 0.00051 -0.00152 1.92921 A34 1.93093 0.00006 -0.00159 0.00135 -0.00023 1.93070 A35 1.87455 0.00005 -0.00069 0.00027 -0.00042 1.87413 A36 1.89839 -0.00007 0.00220 -0.00089 0.00130 1.89969 A37 1.88211 -0.00015 0.00390 -0.00332 0.00058 1.88269 A38 1.94845 0.00008 -0.00355 0.00195 -0.00159 1.94686 A39 1.92812 0.00003 -0.00020 0.00059 0.00040 1.92851 A40 1.88409 0.00009 0.00111 0.00005 0.00115 1.88524 A41 1.97333 0.00006 -0.00141 0.00129 -0.00012 1.97321 A42 1.91141 -0.00014 0.00205 -0.00226 -0.00021 1.91119 A43 1.86452 -0.00006 -0.00017 0.00004 -0.00013 1.86439 A44 1.90012 -0.00004 0.00111 -0.00148 -0.00038 1.89974 A45 1.92812 0.00009 -0.00255 0.00226 -0.00029 1.92784 A46 1.86460 -0.00019 0.00131 -0.00154 -0.00022 1.86438 A47 1.84782 -0.00026 0.00196 -0.00221 -0.00026 1.84757 A48 2.01330 0.00002 0.00150 -0.00033 0.00117 2.01448 A49 1.94143 -0.00004 -0.00158 0.00027 -0.00132 1.94011 A50 1.94413 0.00002 -0.00047 0.00034 -0.00013 1.94399 A51 1.85702 0.00008 -0.00012 0.00051 0.00039 1.85742 A52 1.91117 -0.00001 -0.00099 0.00014 -0.00086 1.91031 A53 1.90056 -0.00005 0.00001 -0.00037 -0.00036 1.90020 A54 1.90822 -0.00000 0.00331 -0.00093 0.00238 1.91060 A55 2.10509 0.00039 0.00087 0.00115 0.00201 2.10710 A56 2.10306 -0.00027 -0.00174 -0.00041 -0.00215 2.10091 A57 2.07455 -0.00012 0.00080 -0.00059 0.00021 2.07476 A58 2.11739 -0.00007 0.00021 -0.00040 -0.00019 2.11720 A59 2.08861 0.00012 -0.00062 0.00089 0.00026 2.08887 A60 2.07718 -0.00005 0.00041 -0.00048 -0.00007 2.07710 A61 2.08128 0.00032 -0.00137 0.00162 0.00025 2.08153 A62 2.08802 -0.00033 0.00149 -0.00200 -0.00051 2.08751 A63 2.11389 0.00000 -0.00013 0.00038 0.00025 2.11414 A64 2.09148 -0.00033 0.00146 -0.00171 -0.00027 2.09121 A65 2.17585 0.00004 0.00036 0.00003 0.00038 2.17623 A66 2.01585 0.00030 -0.00179 0.00168 -0.00011 2.01574 A67 2.09660 0.00020 -0.00074 0.00095 0.00020 2.09680 A68 2.06521 0.00013 -0.00277 0.00184 -0.00094 2.06427 A69 2.12137 -0.00033 0.00352 -0.00278 0.00073 2.12211 A70 2.10505 -0.00000 -0.00034 0.00014 -0.00020 2.10484 A71 2.07970 0.00020 -0.00210 0.00180 -0.00029 2.07941 A72 2.09835 -0.00020 0.00242 -0.00191 0.00050 2.09885 A73 2.06567 -0.00033 0.00002 -0.00126 -0.00123 2.06444 A74 1.94743 0.00001 -0.00098 0.00054 -0.00044 1.94699 A75 1.94732 -0.00005 0.00022 -0.00031 -0.00009 1.94723 A76 1.84727 0.00025 -0.00158 0.00174 0.00016 1.84743 A77 1.90338 0.00012 -0.00056 0.00105 0.00049 1.90387 A78 1.90784 -0.00014 0.00201 -0.00148 0.00053 1.90837 A79 1.90951 -0.00019 0.00097 -0.00164 -0.00067 1.90884 D1 -1.03752 -0.00001 -0.00332 0.00264 -0.00069 -1.03820 D2 3.13232 -0.00001 -0.00092 0.00099 0.00007 3.13239 D3 1.04147 0.00010 -0.00453 0.00412 -0.00042 1.04105 D4 1.00727 -0.00007 0.00180 -0.00165 0.00015 1.00742 D5 -1.05868 0.00002 -0.00412 0.00274 -0.00139 -1.06007 D6 3.11090 0.00001 -0.00223 0.00151 -0.00071 3.11018 D7 3.13059 0.00000 -0.00022 0.00009 -0.00012 3.13047 D8 1.06464 0.00010 -0.00613 0.00447 -0.00166 1.06298 D9 -1.04897 0.00009 -0.00425 0.00325 -0.00098 -1.04996 D10 -1.07780 -0.00013 0.00257 -0.00286 -0.00029 -1.07809 D11 3.13944 -0.00004 -0.00334 0.00152 -0.00183 3.13761 D12 1.02582 -0.00005 -0.00146 0.00029 -0.00115 1.02467 D13 3.09932 -0.00000 0.00138 -0.00040 0.00099 3.10030 D14 -1.12525 0.00001 0.00106 0.00045 0.00151 -1.12373 D15 1.03300 0.00007 -0.00171 0.00261 0.00090 1.03390 D16 0.98494 -0.00006 0.00313 -0.00202 0.00111 0.98605 D17 3.04357 -0.00004 0.00281 -0.00117 0.00164 3.04520 D18 -1.08137 0.00002 0.00004 0.00099 0.00102 -1.08035 D19 -1.08844 -0.00005 0.00292 -0.00146 0.00146 -1.08698 D20 0.97018 -0.00003 0.00260 -0.00061 0.00199 0.97217 D21 3.12843 0.00003 -0.00018 0.00155 0.00138 3.12980 D22 1.03485 0.00009 0.00019 0.00059 0.00078 1.03562 D23 3.12917 0.00005 -0.00296 0.00217 -0.00079 3.12838 D24 -1.05040 0.00001 -0.00284 0.00183 -0.00100 -1.05141 D25 -1.03550 -0.00012 0.00366 -0.00416 -0.00050 -1.03600 D26 -3.12352 -0.00019 0.00812 -0.00687 0.00126 -3.12226 D27 1.03749 -0.00004 0.00522 -0.00452 0.00070 1.03818 D28 1.84307 0.00013 0.03203 0.00674 0.03877 1.88184 D29 -1.26500 0.00005 0.03474 0.00169 0.03643 -1.22857 D30 -2.32239 0.00017 0.02868 0.00856 0.03724 -2.28515 D31 0.85273 0.00008 0.03139 0.00351 0.03489 0.88763 D32 -0.22363 0.00008 0.03257 0.00613 0.03870 -0.18493 D33 2.95149 -0.00001 0.03528 0.00108 0.03636 2.98785 D34 1.00305 -0.00001 -0.00439 0.00418 -0.00022 1.00284 D35 -1.10586 -0.00001 -0.00494 0.00461 -0.00033 -1.10618 D36 3.11399 0.00002 -0.00503 0.00491 -0.00012 3.11387 D37 -0.96354 -0.00002 0.00353 -0.00255 0.00097 -0.96257 D38 1.10674 -0.00009 0.00952 -0.00709 0.00243 1.10917 D39 -3.06028 -0.00007 0.00893 -0.00660 0.00233 -3.05795 D40 1.15312 0.00004 0.00323 -0.00231 0.00091 1.15403 D41 -3.05979 -0.00003 0.00922 -0.00685 0.00237 -3.05743 D42 -0.94362 -0.00001 0.00863 -0.00635 0.00227 -0.94135 D43 -3.01327 -0.00006 0.00614 -0.00461 0.00152 -3.01175 D44 -0.94300 -0.00013 0.01213 -0.00915 0.00298 -0.94001 D45 1.17317 -0.00011 0.01154 -0.00866 0.00289 1.17606 D46 1.08987 -0.00010 0.00723 -0.00574 0.00149 1.09136 D47 -3.11635 -0.00003 0.00409 -0.00326 0.00085 -3.11550 D48 -1.01392 -0.00007 0.00627 -0.00478 0.00150 -1.01242 D49 -1.05244 0.00012 -0.00519 0.00522 0.00004 -1.05240 D50 1.08118 0.00019 -0.00233 0.00571 0.00338 1.08456 D51 -3.11988 0.00006 -0.00357 0.00477 0.00120 -3.11868 D52 0.98612 -0.00007 -0.00033 -0.00155 -0.00189 0.98423 D53 -1.06385 0.00005 -0.00374 0.00154 -0.00221 -1.06605 D54 3.13225 0.00002 -0.00433 0.00117 -0.00316 3.12909 D55 -1.13740 -0.00004 -0.00070 -0.00221 -0.00291 -1.14031 D56 3.09582 0.00008 -0.00411 0.00088 -0.00323 3.09259 D57 1.00873 0.00005 -0.00470 0.00051 -0.00418 1.00455 D58 3.00689 -0.00010 -0.00015 -0.00263 -0.00278 3.00411 D59 0.95692 0.00002 -0.00356 0.00046 -0.00310 0.95383 D60 -1.13016 -0.00001 -0.00415 0.00010 -0.00405 -1.13421 D61 2.35098 0.00013 0.02478 0.00786 0.03263 2.38362 D62 -1.80735 0.00027 0.02333 0.01030 0.03363 -1.77372 D63 0.32374 0.00034 0.02341 0.01062 0.03403 0.35777 D64 -0.95795 0.00009 -0.00078 0.00106 0.00029 -0.95766 D65 -3.08524 0.00000 0.00038 -0.00053 -0.00014 -3.08538 D66 1.11557 -0.00005 0.00290 -0.00243 0.00048 1.11605 D67 1.08736 0.00010 -0.00019 0.00019 -0.00000 1.08736 D68 -1.03992 0.00001 0.00097 -0.00140 -0.00043 -1.04036 D69 -3.12229 -0.00004 0.00348 -0.00330 0.00018 -3.12211 D70 -3.07474 0.00009 -0.00004 -0.00007 -0.00012 -3.07486 D71 1.08116 -0.00000 0.00112 -0.00166 -0.00055 1.08061 D72 -1.00121 -0.00005 0.00364 -0.00357 0.00007 -1.00115 D73 -2.94052 0.00003 0.00662 -0.00025 0.00637 -2.93414 D74 -0.80495 0.00011 0.00381 0.00212 0.00593 -0.79902 D75 1.28928 -0.00001 0.00626 -0.00039 0.00587 1.29515 D76 1.04650 -0.00009 -0.00192 -0.00186 -0.00377 1.04273 D77 3.11652 0.00001 -0.00148 -0.00102 -0.00251 3.11401 D78 -1.10252 -0.00002 -0.00164 -0.00154 -0.00319 -1.10571 D79 -1.02942 0.00018 0.04303 -0.00242 0.04061 -0.98881 D80 1.10810 0.00015 0.04029 -0.00181 0.03848 1.14657 D81 -3.09689 0.00021 0.04396 -0.00244 0.04152 -3.05537 D82 -3.10672 -0.00014 0.00488 -0.00683 -0.00194 -3.10866 D83 0.03704 -0.00015 0.00777 -0.00815 -0.00037 0.03666 D84 0.00189 -0.00006 0.00218 -0.00186 0.00032 0.00221 D85 -3.13754 -0.00007 0.00507 -0.00318 0.00189 -3.13565 D86 3.10897 0.00014 -0.00569 0.00678 0.00109 3.11006 D87 -0.04690 0.00020 -0.00798 0.00966 0.00169 -0.04521 D88 0.00032 0.00005 -0.00303 0.00178 -0.00125 -0.00093 D89 3.12764 0.00011 -0.00533 0.00466 -0.00065 3.12699 D90 -0.00052 0.00001 0.00215 -0.00073 0.00141 0.00089 D91 -3.14036 0.00002 0.00392 -0.00101 0.00291 -3.13745 D92 3.13892 0.00002 -0.00072 0.00058 -0.00015 3.13878 D93 -0.00092 0.00002 0.00105 0.00030 0.00135 0.00043 D94 -0.00303 0.00005 -0.00562 0.00340 -0.00222 -0.00526 D95 3.13904 0.00002 0.00018 0.00036 0.00055 3.13960 D96 3.13678 0.00004 -0.00742 0.00368 -0.00375 3.13304 D97 -0.00432 0.00001 -0.00161 0.00063 -0.00097 -0.00529 D98 0.00523 -0.00006 0.00481 -0.00349 0.00132 0.00655 D99 -3.13441 -0.00007 0.00467 -0.00373 0.00095 -3.13346 D100 -3.13680 -0.00003 -0.00050 -0.00072 -0.00120 -3.13801 D101 0.00674 -0.00004 -0.00064 -0.00095 -0.00158 0.00516 D102 0.03843 -0.00016 -0.03212 0.00239 -0.02972 0.00871 D103 -3.10270 -0.00019 -0.02651 -0.00053 -0.02705 -3.12975 D104 -0.00387 0.00001 -0.00044 0.00087 0.00043 -0.00344 D105 -3.13104 -0.00005 0.00190 -0.00207 -0.00017 -3.13120 D106 3.13571 0.00002 -0.00031 0.00112 0.00082 3.13652 D107 0.00854 -0.00004 0.00203 -0.00183 0.00022 0.00876 D108 -1.10209 0.00008 0.03088 -0.00216 0.02872 -1.07337 D109 1.03194 0.00021 0.02962 -0.00064 0.02898 1.06092 D110 3.10749 0.00010 0.02995 -0.00173 0.02823 3.13572 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.119682 0.001800 NO RMS Displacement 0.026620 0.001200 NO Predicted change in Energy=-5.354745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002439 0.012371 0.001396 2 8 0 0.014641 -0.015515 1.427151 3 6 0 1.359458 -0.044121 1.916247 4 8 0 2.086282 1.088050 1.481587 5 6 0 2.164222 1.206611 0.058048 6 6 0 0.747092 1.253052 -0.498307 7 1 0 0.246197 2.153114 -0.123448 8 8 0 0.771407 1.259803 -1.926819 9 6 0 -0.526990 1.336828 -2.490869 10 6 0 -1.366835 0.119336 -2.047868 11 6 0 -1.422506 0.029663 -0.519940 12 8 0 -2.147313 -1.155439 -0.202533 13 1 0 -2.160776 -1.225737 0.766108 14 1 0 -1.944946 0.915398 -0.130979 15 1 0 -0.858552 -0.784928 -2.421567 16 8 0 -2.660823 0.228090 -2.609464 17 1 0 -3.203545 -0.440906 -2.158016 18 8 0 -1.142870 2.540840 -2.106866 19 6 0 -1.837041 3.227674 -3.139803 20 1 0 -1.172291 3.443046 -3.990019 21 1 0 -2.702419 2.653900 -3.489463 22 1 0 -2.176742 4.172707 -2.708361 23 1 0 -0.377851 1.310284 -3.577627 24 1 0 2.712775 0.355022 -0.375435 25 1 0 2.719136 2.125016 -0.148423 26 6 0 1.318572 -0.053897 3.418618 27 6 0 1.644032 -1.204779 4.131782 28 6 0 1.572476 -1.239059 5.528734 29 6 0 1.164619 -0.093664 6.220947 30 6 0 0.839097 1.074720 5.509190 31 6 0 0.914263 1.090227 4.125387 32 1 0 0.672732 1.993904 3.574618 33 1 0 0.533043 1.951257 6.071940 34 8 0 1.053634 -0.004797 7.577613 35 6 0 1.381901 -1.145388 8.355196 36 1 0 0.729471 -1.996779 8.118208 37 1 0 2.428951 -1.444383 8.211376 38 1 0 1.229019 -0.851303 9.395044 39 1 0 1.835911 -2.148570 6.056262 40 1 0 1.964247 -2.097008 3.597814 41 1 0 1.843611 -0.957153 1.523566 42 1 0 0.513179 -0.887085 -0.385524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426079 0.000000 3 C 2.347625 1.431281 0.000000 4 O 2.773167 2.347874 1.413864 0.000000 5 C 2.470370 2.826435 2.380101 1.430593 0.000000 6 C 1.530850 2.419325 2.808508 2.395962 1.523136 7 H 2.158190 2.675990 3.198053 2.663909 2.146538 8 O 2.421862 3.667184 4.100631 3.657270 2.425378 9 C 2.871562 4.180081 4.988825 4.761459 3.708983 10 C 2.466949 3.741980 4.813896 5.031846 4.252695 11 C 1.517418 2.420453 3.698617 4.175869 3.818887 12 O 2.454954 2.937574 4.245197 5.078664 4.923060 13 H 2.607143 2.575666 3.887298 4.889072 5.012313 14 H 2.150648 2.671021 4.003860 4.345225 4.123809 15 H 2.692162 4.020832 4.927980 5.235905 4.387696 16 O 3.735785 4.848888 6.059606 6.325444 5.599481 17 H 3.891896 4.836435 6.130094 6.600507 6.036405 18 O 3.485636 4.512655 5.397139 5.041331 4.171796 19 C 4.856850 5.899498 6.818056 6.428663 5.506456 20 H 5.392673 6.535761 7.311228 6.789903 5.702702 21 H 5.145875 6.219428 7.280100 7.077774 6.193842 22 H 5.422178 6.280591 7.188418 6.726377 5.940936 23 H 3.826043 5.192263 5.919063 5.631784 4.437456 24 H 2.757778 3.265967 2.691206 2.092452 1.101827 25 H 3.444729 3.791912 3.288881 2.032913 1.092715 26 C 3.662513 2.380683 1.502959 2.376028 3.687470 27 C 4.608294 3.374062 2.517282 3.532164 4.762427 28 C 5.880694 4.554876 3.810947 4.696683 6.021617 29 C 6.328090 4.930420 4.309392 4.970658 6.377401 30 C 5.671364 4.304809 3.798923 4.216306 5.611444 31 C 4.358956 3.051633 2.522943 2.891939 4.256664 32 H 4.140493 3.013713 2.715756 2.683184 3.900082 33 H 6.394711 5.070602 4.683405 4.922298 6.275519 34 O 7.648815 6.237612 5.669757 6.278711 7.697063 35 C 8.545718 7.151491 6.532485 7.261605 8.659480 36 H 8.393325 7.014745 6.532540 7.443242 8.791269 37 H 8.684115 7.341408 6.537064 7.198659 8.577564 38 H 9.512678 8.103122 7.523361 8.192606 9.606722 39 H 6.685258 5.412542 4.668558 5.609460 6.880668 40 H 4.607862 3.584042 2.721725 3.825951 4.846012 41 H 2.578157 2.059395 1.105546 2.059977 2.632947 42 H 1.104348 2.072189 2.593247 3.140369 2.703011 6 7 8 9 10 6 C 0.000000 7 H 1.096142 0.000000 8 O 1.428735 2.079903 0.000000 9 C 2.366560 2.620844 1.417717 0.000000 10 C 2.855721 3.231334 2.426396 1.543981 0.000000 11 C 2.490844 2.729619 2.881980 2.528871 1.531569 12 O 3.777021 4.084319 4.162389 3.751443 2.374754 13 H 4.024778 4.242813 4.693342 4.454649 3.218388 14 H 2.737884 2.516566 3.274481 2.785190 2.154621 15 H 3.229610 3.890232 2.661290 2.148623 1.102585 16 O 4.137804 4.282145 3.648376 2.407615 1.414788 17 H 4.607783 4.771701 4.329678 3.230337 1.923411 18 O 2.796037 2.452303 2.310396 1.405849 2.432555 19 C 4.189795 3.820074 3.485377 2.390115 3.327940 20 H 4.546665 4.315832 3.577891 2.664586 3.854458 21 H 4.775827 4.502797 4.056209 2.732098 3.207179 22 H 4.685887 4.078134 4.217512 3.288038 4.185931 23 H 3.278870 3.609869 2.012091 1.097264 2.176375 24 H 2.164593 3.062783 2.644679 3.991877 4.415405 25 H 2.184421 2.473224 2.775776 4.079905 4.932120 26 C 4.168573 4.308957 5.531627 6.345254 6.092938 27 C 5.318191 5.597889 6.598658 7.418397 7.000477 28 C 6.573971 6.724062 7.903878 8.680840 8.239520 29 C 6.865591 6.792853 8.268771 8.989081 8.650256 30 C 6.010847 5.765507 7.438620 8.120089 7.930197 31 C 4.629579 4.430422 6.056266 6.775903 6.652452 32 H 4.140424 3.725986 5.551076 6.217814 6.267870 33 H 6.610707 6.205309 8.032127 8.650023 8.537960 34 O 8.179036 8.038338 9.592345 10.279721 9.925924 35 C 9.194564 9.168279 10.577215 11.289039 10.834151 36 H 9.209020 9.240133 10.559813 11.191253 10.593467 37 H 9.271644 9.336792 10.622762 11.445994 11.050126 38 H 10.126152 10.029663 11.526090 12.212552 11.773735 39 H 7.464511 7.695484 8.745270 9.528103 9.004326 40 H 5.429786 5.904491 6.573630 7.420886 6.919683 41 H 3.189879 3.864989 4.239064 5.195939 4.921476 42 H 2.155834 3.063131 2.655447 3.234226 2.703834 11 12 13 14 15 11 C 0.000000 12 O 1.424977 0.000000 13 H 1.942934 0.971281 0.000000 14 H 1.099437 2.081931 2.331482 0.000000 15 H 2.144245 2.592739 3.471508 3.052564 0.000000 16 O 2.436989 2.823325 3.709197 2.669787 2.075979 17 H 2.465123 2.334545 3.202159 2.744542 2.384702 18 O 2.983713 4.277601 4.845329 2.681327 3.352701 19 C 4.154853 5.285405 5.932438 3.796220 4.192168 20 H 4.873935 6.036703 6.737609 4.677412 4.520424 21 H 4.164477 5.061928 5.784016 3.856886 4.045464 22 H 4.745827 5.888054 6.419921 4.160131 5.137900 23 H 3.475736 4.538948 5.336502 3.806718 2.440791 24 H 4.150577 5.092332 5.249136 4.697675 4.270892 25 H 4.656364 5.869126 5.989779 4.818417 5.141479 26 C 4.799243 5.132104 4.529336 4.918305 6.275511 27 C 5.706664 5.758734 5.079839 5.962135 7.027488 28 C 6.867753 6.833099 6.051443 7.003306 8.326068 29 C 7.221356 7.304612 6.488075 7.143848 8.903039 30 C 6.523603 6.820266 6.065325 6.291883 8.320889 31 C 5.307009 5.757356 5.109238 5.130526 7.037164 32 H 5.001367 5.669028 5.126655 4.663353 6.783876 33 H 7.139299 7.496991 6.745503 6.759412 9.031218 34 O 8.467752 8.491214 7.630186 8.322298 10.210223 35 C 9.381550 9.256899 8.375636 9.345048 11.013091 36 H 9.129900 8.844121 7.937343 9.147807 10.727407 37 H 9.656211 9.582251 8.749024 9.710532 11.149082 38 H 10.301145 10.178683 9.278440 10.195117 11.999777 39 H 7.655612 7.484977 6.694091 7.871768 8.999623 40 H 5.740098 5.677509 5.078729 6.185490 6.776629 41 H 3.977089 4.352724 4.084238 4.538406 4.784915 42 H 2.146012 2.680245 2.931037 3.058777 2.457142 16 17 18 19 20 16 O 0.000000 17 H 0.972578 0.000000 18 O 2.811690 3.624888 0.000000 19 C 3.155532 4.036052 1.421469 0.000000 20 H 3.802315 4.750507 2.088326 1.100520 0.000000 21 H 2.580830 3.406127 2.087235 1.095608 1.792930 22 H 3.975440 4.758427 2.023284 1.092990 1.784370 23 H 2.705632 3.614763 2.064621 2.448940 2.312979 24 H 5.820873 6.230084 4.758325 6.049355 6.139613 25 H 6.212811 6.760220 4.350115 5.560842 5.624791 26 C 7.228616 7.190144 6.581970 7.983702 8.562763 27 C 8.125841 7.977723 7.792125 9.200025 9.772288 28 C 9.289974 9.084798 8.942211 10.330540 10.957304 29 C 9.628795 9.455604 9.034245 10.376170 11.055917 30 C 8.881372 8.799212 8.005124 9.306021 9.994480 31 C 7.673509 7.666933 6.721388 8.057378 8.703406 32 H 7.243864 7.336002 5.989559 7.273555 7.920092 33 H 9.409404 9.349691 8.369538 9.597019 10.313905 34 O 10.845643 10.634672 10.251538 11.561483 12.274057 35 C 11.766641 11.491312 11.376181 12.712997 13.415736 36 H 11.468526 11.112612 11.342301 12.673781 13.409607 37 H 12.074500 11.842984 11.623512 12.995233 13.628277 38 H 12.665077 12.381003 12.224011 13.533705 14.260703 39 H 10.048081 9.787062 9.874227 11.267750 11.884578 40 H 8.082553 7.910647 7.981678 9.391354 9.904811 41 H 6.227091 6.268520 5.859613 7.266842 7.671833 42 H 4.032842 4.141840 4.178060 5.480952 5.880750 21 22 23 24 25 21 H 0.000000 22 H 1.786961 0.000000 23 H 2.686390 3.490715 0.000000 24 H 6.656301 6.627567 4.551761 0.000000 25 H 6.390268 5.892024 4.691967 1.784504 0.000000 26 C 8.439320 8.223216 7.327093 4.062741 4.408290 27 C 9.584593 9.502801 8.357544 4.887760 5.528430 28 C 10.712504 10.544837 9.655503 6.220980 6.697906 29 C 10.807181 10.445054 10.018100 6.790461 6.921556 30 C 9.798567 9.285524 9.170970 6.217512 6.053615 31 C 8.573879 8.109014 7.813732 4.902303 4.753294 32 H 7.856748 7.234813 7.261244 4.738210 4.250411 33 H 10.118417 9.453649 9.713636 6.990554 6.595613 34 O 11.985691 11.562359 11.323337 8.132232 8.185452 35 C 13.092449 12.780782 12.309319 8.958035 9.208435 36 H 12.967063 12.795438 12.204728 9.033629 9.449082 37 H 13.417769 13.115059 12.427668 8.777912 9.094562 38 H 13.919525 13.540026 13.249328 9.955854 10.107259 39 H 11.609523 11.527295 10.472642 6.957269 7.585626 40 H 9.725142 9.809433 8.281426 4.728579 5.694702 41 H 7.670498 7.770966 6.008189 2.466466 3.614119 42 H 5.702024 6.183263 3.976416 2.526095 3.741018 26 27 28 29 30 26 C 0.000000 27 C 1.392500 0.000000 28 C 2.433447 1.399203 0.000000 29 C 2.806836 2.414337 1.399084 0.000000 30 C 2.423667 2.782317 2.427303 1.406301 0.000000 31 C 1.404281 2.408247 2.797892 2.419844 1.385930 32 H 2.152889 3.389016 3.883318 3.406310 2.148289 33 H 3.417282 3.867696 3.399060 2.145412 1.085668 34 O 4.167714 3.696252 2.447551 1.364096 2.343023 35 C 5.056201 4.231958 2.834428 2.389217 3.650105 36 H 5.119373 4.165967 2.826689 2.722279 4.031513 37 H 5.112428 4.161321 2.823522 2.717496 4.021856 38 H 6.030053 5.291418 3.900855 3.263902 4.354476 39 H 3.407706 2.152018 1.083925 2.168039 3.417970 40 H 2.150189 1.087994 2.148956 3.396118 3.870294 41 H 2.163969 2.627536 4.024222 4.824110 4.585058 42 H 3.976728 4.667528 6.018675 6.685758 6.221138 31 32 33 34 35 31 C 0.000000 32 H 1.085503 0.000000 33 H 2.162353 2.501589 0.000000 34 O 3.624413 4.490419 2.522739 0.000000 35 C 4.807073 5.762986 3.939928 1.418924 0.000000 36 H 5.050384 6.047560 4.451155 2.089334 1.098496 37 H 5.041214 6.033709 4.438696 2.089392 1.098360 38 H 5.624758 6.502462 4.402470 2.012558 1.091395 39 H 3.881690 4.967055 4.301894 2.742669 2.549039 40 H 3.396949 4.290001 4.955612 4.587522 4.886450 41 H 3.438739 3.779750 5.555551 6.179202 6.849802 42 H 4.941554 4.899825 7.053753 8.030074 8.787582 36 37 38 39 40 36 H 0.000000 37 H 1.789428 0.000000 38 H 1.786609 1.786799 0.000000 39 H 2.344968 2.343522 3.633000 0.000000 40 H 4.687076 4.682609 5.974965 2.462335 0.000000 41 H 6.768415 6.731035 7.896145 4.686669 2.369880 42 H 8.578559 8.825387 9.806795 6.696086 4.408685 41 42 41 H 0.000000 42 H 2.328000 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339893 0.271946 -0.669651 2 8 0 -0.013122 0.429337 -0.247418 3 6 0 -0.849642 -0.550860 -0.870325 4 8 0 -0.427476 -1.861743 -0.550366 5 6 0 0.915651 -2.145147 -0.953215 6 6 0 1.838830 -1.126593 -0.297292 7 1 0 1.791883 -1.251495 0.790697 8 8 0 3.180437 -1.299731 -0.757071 9 6 0 4.083943 -0.393479 -0.146903 10 6 0 3.669008 1.059073 -0.465964 11 6 0 2.226736 1.318248 -0.020562 12 8 0 1.904657 2.647887 -0.419165 13 1 0 0.981792 2.803457 -0.159346 14 1 0 2.169734 1.220472 1.073034 15 1 0 3.712041 1.180923 -1.560950 16 8 0 4.574936 1.942576 0.166761 17 1 0 4.173124 2.825958 0.102800 18 8 0 4.116988 -0.615152 1.240967 19 6 0 5.410735 -0.605598 1.829781 20 1 0 6.069958 -1.346316 1.352385 21 1 0 5.870950 0.386670 1.766820 22 1 0 5.274519 -0.878050 2.879467 23 1 0 5.062709 -0.607582 -0.594303 24 1 0 1.013854 -2.093476 -2.049440 25 1 0 1.129861 -3.166122 -0.628023 26 6 0 -2.256905 -0.355174 -0.380217 27 6 0 -3.234680 0.175525 -1.217696 28 6 0 -4.538693 0.399181 -0.762394 29 6 0 -4.864493 0.083725 0.561153 30 6 0 -3.884747 -0.457570 1.412493 31 6 0 -2.597645 -0.671084 0.944964 32 1 0 -1.842435 -1.097763 1.597588 33 1 0 -4.166878 -0.700245 2.432387 34 8 0 -6.096585 0.257970 1.120034 35 6 0 -7.133948 0.786897 0.309197 36 1 0 -6.890604 1.796059 -0.050064 37 1 0 -7.342427 0.139294 -0.553092 38 1 0 -8.017294 0.834006 0.948433 39 1 0 -5.279107 0.809927 -1.439127 40 1 0 -2.986527 0.419851 -2.248451 41 1 0 -0.783716 -0.406770 -1.964456 42 1 0 1.395619 0.387526 -1.766519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7328559 0.1121019 0.1073443 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.4098788990 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.25D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999918 0.012802 -0.000305 -0.000002 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) = -1110.13690750 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0089 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 0.000455603 0.000438388 0.000279267 2 8 0.000639783 -0.000072297 0.000048180 3 6 -0.000782295 -0.000258246 0.000054165 4 8 0.000219004 0.000644852 -0.000302513 5 6 0.000354285 0.000058713 0.000701168 6 6 -0.000371398 -0.000482265 -0.000869568 7 1 0.000080055 -0.000109532 0.000219033 8 8 -0.000469166 0.000706163 0.000064912 9 6 0.000008919 -0.001566249 -0.000412510 10 6 0.000909506 0.000527547 0.000921657 11 6 -0.000097201 -0.000335143 -0.000627114 12 8 -0.000247482 -0.000275425 0.000300199 13 1 0.000080748 0.000062729 -0.000362032 14 1 0.000262092 -0.000008496 -0.000124591 15 1 -0.000096138 0.000028271 0.000240849 16 8 -0.001179363 -0.000300295 -0.000383980 17 1 0.000378015 0.000323579 -0.000180058 18 8 0.000181388 0.000914196 0.000251595 19 6 -0.000255197 -0.000297859 0.000068892 20 1 -0.000082759 -0.000007867 0.000056361 21 1 0.000186307 0.000185648 0.000059275 22 1 0.000053418 -0.000031875 -0.000033746 23 1 0.000278066 0.000019256 0.000261590 24 1 -0.000004815 0.000053365 -0.000072309 25 1 0.000011529 -0.000230880 -0.000190968 26 6 -0.000347204 -0.000165396 0.000417950 27 6 0.000246081 0.000059257 0.000384800 28 6 -0.000155564 0.000669736 -0.000412337 29 6 0.000011667 0.000347650 -0.000495729 30 6 0.000225746 -0.000912590 0.000445301 31 6 0.000424554 -0.000257229 -0.000533951 32 1 -0.000262481 -0.000161585 0.000292735 33 1 -0.000057985 0.000041697 -0.000301718 34 8 0.000209454 -0.000134386 0.000246442 35 6 -0.000117249 -0.000024541 -0.000401473 36 1 0.000085441 0.000180777 0.000153801 37 1 -0.000138938 0.000126536 0.000151484 38 1 0.000052819 -0.000160632 0.000090430 39 1 -0.000059878 0.000001514 -0.000199784 40 1 -0.000228248 0.000061076 0.000159614 41 1 -0.000060481 0.000172786 0.000005324 42 1 -0.000340644 0.000169053 0.000029359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566249 RMS 0.000375954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000958519 RMS 0.000192035 Search for a local minimum. Step number 6 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.01D-05 DEPred=-5.35D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.4270D+00 4.3463D-01 Trust test= 1.12D+00 RLast= 1.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00646 0.00703 0.00789 0.01113 Eigenvalues --- 0.01430 0.01493 0.01589 0.01599 0.01653 Eigenvalues --- 0.01905 0.01949 0.02253 0.02664 0.02800 Eigenvalues --- 0.02807 0.02815 0.02835 0.02838 0.02846 Eigenvalues --- 0.02858 0.02933 0.03309 0.04018 0.04373 Eigenvalues --- 0.04856 0.05043 0.05120 0.05328 0.05493 Eigenvalues --- 0.05867 0.06193 0.06517 0.06667 0.06796 Eigenvalues --- 0.06913 0.06994 0.07266 0.07777 0.09260 Eigenvalues --- 0.09855 0.10061 0.10122 0.10204 0.10614 Eigenvalues --- 0.10670 0.11340 0.11455 0.12386 0.14332 Eigenvalues --- 0.15031 0.15919 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16013 Eigenvalues --- 0.16046 0.16148 0.16329 0.16908 0.17821 Eigenvalues --- 0.18464 0.19815 0.20158 0.20909 0.22009 Eigenvalues --- 0.22980 0.23409 0.24060 0.24795 0.24994 Eigenvalues --- 0.25118 0.25735 0.28196 0.28467 0.28592 Eigenvalues --- 0.28979 0.30576 0.31581 0.31652 0.31693 Eigenvalues --- 0.31748 0.31773 0.31856 0.31890 0.31914 Eigenvalues --- 0.31978 0.31995 0.32029 0.32051 0.32088 Eigenvalues --- 0.32675 0.33318 0.33329 0.33406 0.33667 Eigenvalues --- 0.39118 0.40107 0.40148 0.41020 0.41455 Eigenvalues --- 0.42145 0.43010 0.43209 0.43354 0.44412 Eigenvalues --- 0.46997 0.50295 0.50374 0.50463 0.55834 Eigenvalues --- 0.56413 0.56974 0.59244 0.59372 0.60932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-6.20642424D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.25941 -1.24446 -0.49311 0.47816 Iteration 1 RMS(Cart)= 0.02851496 RMS(Int)= 0.00040278 Iteration 2 RMS(Cart)= 0.00061585 RMS(Int)= 0.00000679 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69490 -0.00004 -0.00025 -0.00015 -0.00040 2.69450 R2 2.89289 -0.00017 -0.00069 -0.00008 -0.00077 2.89212 R3 2.86750 0.00015 0.00042 0.00012 0.00055 2.86805 R4 2.08692 -0.00031 -0.00111 0.00046 -0.00065 2.08627 R5 2.70473 -0.00056 0.00012 -0.00126 -0.00114 2.70359 R6 2.67182 0.00057 0.00014 0.00115 0.00129 2.67310 R7 2.84018 0.00000 -0.00020 -0.00006 -0.00025 2.83993 R8 2.08918 -0.00017 -0.00036 -0.00003 -0.00039 2.08879 R9 2.70343 -0.00016 0.00003 -0.00063 -0.00059 2.70283 R10 2.87831 0.00027 0.00060 0.00026 0.00085 2.87916 R11 2.08215 -0.00002 0.00006 0.00004 0.00010 2.08225 R12 2.06493 -0.00015 -0.00015 -0.00020 -0.00035 2.06459 R13 2.07141 -0.00005 -0.00036 0.00035 -0.00001 2.07140 R14 2.69992 -0.00029 0.00060 -0.00104 -0.00044 2.69948 R15 2.67910 -0.00055 -0.00025 -0.00107 -0.00132 2.67777 R16 2.91770 -0.00036 -0.00080 -0.00010 -0.00090 2.91680 R17 2.65667 0.00073 0.00094 0.00100 0.00194 2.65861 R18 2.07353 -0.00022 -0.00011 -0.00001 -0.00012 2.07341 R19 2.89425 -0.00061 -0.00183 -0.00012 -0.00196 2.89229 R20 2.08358 -0.00015 -0.00036 0.00022 -0.00014 2.08344 R21 2.67356 0.00096 0.00119 0.00099 0.00218 2.67574 R22 2.69282 0.00025 0.00032 0.00001 0.00033 2.69315 R23 2.07763 -0.00018 -0.00045 0.00035 -0.00010 2.07754 R24 1.83546 -0.00037 -0.00138 0.00058 -0.00080 1.83466 R25 1.83791 -0.00052 -0.00164 0.00061 -0.00103 1.83688 R26 2.68619 -0.00013 0.00007 0.00020 0.00027 2.68646 R27 2.07968 -0.00010 -0.00007 -0.00011 -0.00018 2.07950 R28 2.07040 -0.00026 -0.00050 -0.00061 -0.00111 2.06929 R29 2.06545 -0.00006 0.00011 0.00001 0.00012 2.06557 R30 2.63144 -0.00031 -0.00242 0.00117 -0.00124 2.63020 R31 2.65371 -0.00065 -0.00121 0.00035 -0.00086 2.65285 R32 2.64411 -0.00061 -0.00148 0.00046 -0.00101 2.64310 R33 2.05601 -0.00020 -0.00034 -0.00010 -0.00044 2.05558 R34 2.64389 -0.00043 -0.00255 0.00107 -0.00149 2.64240 R35 2.04832 -0.00011 0.00008 -0.00014 -0.00006 2.04826 R36 2.65752 -0.00081 -0.00135 -0.00002 -0.00137 2.65616 R37 2.57777 0.00023 0.00030 0.00014 0.00044 2.57821 R38 2.61903 -0.00012 -0.00247 0.00162 -0.00085 2.61818 R39 2.05161 -0.00011 0.00010 -0.00017 -0.00007 2.05154 R40 2.05130 -0.00022 -0.00033 -0.00006 -0.00039 2.05091 R41 2.68138 -0.00013 -0.00043 0.00001 -0.00042 2.68096 R42 2.07586 -0.00022 -0.00059 -0.00012 -0.00071 2.07515 R43 2.07560 -0.00019 -0.00014 -0.00017 -0.00031 2.07529 R44 2.06244 0.00004 0.00044 -0.00017 0.00027 2.06271 A1 1.91562 0.00006 0.00086 -0.00035 0.00052 1.91614 A2 1.93023 0.00008 0.00087 -0.00063 0.00024 1.93047 A3 1.90752 -0.00003 0.00084 -0.00086 -0.00001 1.90751 A4 1.91283 -0.00009 -0.00012 -0.00008 -0.00019 1.91264 A5 1.89732 0.00008 -0.00008 0.00128 0.00119 1.89851 A6 1.89991 -0.00011 -0.00242 0.00067 -0.00174 1.89817 A7 1.92844 0.00011 -0.00029 0.00058 0.00030 1.92874 A8 1.94116 0.00000 0.00024 -0.00088 -0.00063 1.94054 A9 1.89247 0.00020 0.00106 0.00072 0.00179 1.89426 A10 1.88242 -0.00001 -0.00033 0.00090 0.00057 1.88299 A11 1.90339 -0.00005 0.00057 -0.00111 -0.00052 1.90287 A12 1.90392 -0.00006 -0.00043 -0.00045 -0.00088 1.90304 A13 1.94077 -0.00007 -0.00117 0.00085 -0.00032 1.94045 A14 1.98262 -0.00009 -0.00123 -0.00107 -0.00231 1.98032 A15 1.89157 -0.00006 -0.00064 -0.00080 -0.00144 1.89014 A16 1.93323 0.00012 0.00074 -0.00019 0.00054 1.93378 A17 1.86016 0.00007 0.00105 0.00089 0.00194 1.86210 A18 1.92098 -0.00005 -0.00035 0.00048 0.00013 1.92111 A19 1.95826 0.00002 0.00044 -0.00046 -0.00001 1.95825 A20 1.89909 -0.00008 -0.00117 0.00007 -0.00109 1.89800 A21 1.88455 0.00001 0.00018 -0.00049 -0.00030 1.88426 A22 1.90876 -0.00003 -0.00145 0.00020 -0.00124 1.90752 A23 1.91610 0.00003 0.00149 0.00041 0.00191 1.91801 A24 1.90210 -0.00011 -0.00095 -0.00116 -0.00210 1.90001 A25 1.92786 0.00006 0.00069 0.00045 0.00115 1.92900 A26 1.92391 0.00004 -0.00004 0.00056 0.00051 1.92442 A27 1.96326 -0.00001 0.00006 0.00062 0.00071 1.96397 A28 1.91896 0.00024 0.00093 -0.00047 0.00045 1.91941 A29 1.91672 -0.00042 -0.00257 -0.00343 -0.00600 1.91072 A30 1.84238 -0.00014 -0.00249 0.00191 -0.00058 1.84180 A31 1.93763 0.00017 0.00263 0.00125 0.00387 1.94150 A32 1.91668 0.00006 0.00031 0.00148 0.00178 1.91846 A33 1.92921 0.00009 0.00097 -0.00074 0.00020 1.92942 A34 1.93070 0.00005 0.00049 0.00087 0.00135 1.93205 A35 1.87413 0.00004 -0.00021 0.00051 0.00030 1.87443 A36 1.89969 -0.00001 0.00140 0.00026 0.00168 1.90137 A37 1.88269 -0.00014 -0.00280 0.00130 -0.00151 1.88118 A38 1.94686 0.00008 0.00056 -0.00060 -0.00005 1.94681 A39 1.92851 -0.00003 0.00051 -0.00231 -0.00181 1.92670 A40 1.88524 0.00002 0.00117 -0.00158 -0.00039 1.88485 A41 1.97321 0.00014 0.00125 -0.00076 0.00049 1.97370 A42 1.91119 -0.00016 -0.00207 0.00094 -0.00112 1.91008 A43 1.86439 -0.00005 0.00018 0.00014 0.00032 1.86471 A44 1.89974 -0.00003 -0.00223 0.00232 0.00010 1.89984 A45 1.92784 0.00008 0.00159 -0.00098 0.00061 1.92845 A46 1.86438 -0.00013 -0.00158 0.00133 -0.00025 1.86413 A47 1.84757 -0.00021 -0.00145 0.00027 -0.00118 1.84639 A48 2.01448 0.00012 0.00025 0.00186 0.00211 2.01658 A49 1.94011 0.00003 -0.00072 -0.00007 -0.00078 1.93933 A50 1.94399 0.00009 0.00012 0.00082 0.00094 1.94493 A51 1.85742 -0.00003 0.00009 0.00004 0.00013 1.85755 A52 1.91031 -0.00004 -0.00029 -0.00076 -0.00104 1.90927 A53 1.90020 -0.00004 -0.00049 -0.00029 -0.00077 1.89943 A54 1.91060 -0.00002 0.00131 0.00027 0.00158 1.91217 A55 2.10710 0.00027 0.00259 -0.00021 0.00237 2.10947 A56 2.10091 -0.00010 -0.00211 0.00057 -0.00155 2.09936 A57 2.07476 -0.00017 -0.00036 -0.00025 -0.00061 2.07415 A58 2.11720 -0.00003 -0.00036 0.00005 -0.00030 2.11690 A59 2.08887 0.00010 0.00073 0.00021 0.00093 2.08981 A60 2.07710 -0.00007 -0.00038 -0.00025 -0.00063 2.07647 A61 2.08153 0.00028 0.00145 -0.00000 0.00146 2.08299 A62 2.08751 -0.00031 -0.00201 -0.00014 -0.00214 2.08537 A63 2.11414 0.00002 0.00055 0.00014 0.00068 2.11482 A64 2.09121 -0.00029 -0.00178 0.00024 -0.00152 2.08969 A65 2.17623 0.00011 0.00093 -0.00032 0.00062 2.17685 A66 2.01574 0.00019 0.00081 0.00008 0.00090 2.01663 A67 2.09680 0.00017 0.00110 -0.00033 0.00077 2.09758 A68 2.06427 0.00021 0.00027 0.00118 0.00145 2.06572 A69 2.12211 -0.00038 -0.00137 -0.00085 -0.00222 2.11989 A70 2.10484 0.00004 -0.00009 0.00029 0.00021 2.10506 A71 2.07941 0.00022 0.00091 0.00067 0.00157 2.08098 A72 2.09885 -0.00025 -0.00080 -0.00094 -0.00174 2.09711 A73 2.06444 0.00007 -0.00092 0.00066 -0.00027 2.06417 A74 1.94699 0.00006 0.00010 0.00012 0.00021 1.94721 A75 1.94723 -0.00001 -0.00039 0.00071 0.00031 1.94754 A76 1.84743 0.00022 0.00149 -0.00039 0.00110 1.84853 A77 1.90387 0.00006 0.00128 -0.00025 0.00103 1.90490 A78 1.90837 -0.00016 -0.00070 -0.00018 -0.00088 1.90749 A79 1.90884 -0.00018 -0.00187 -0.00002 -0.00189 1.90696 D1 -1.03820 -0.00001 0.00171 0.00008 0.00180 -1.03641 D2 3.13239 0.00001 0.00072 0.00081 0.00154 3.13393 D3 1.04105 0.00011 0.00264 0.00091 0.00355 1.04460 D4 1.00742 -0.00011 -0.00104 0.00011 -0.00093 1.00649 D5 -1.06007 0.00003 0.00076 0.00167 0.00245 -1.05762 D6 3.11018 -0.00001 0.00082 0.00060 0.00141 3.11159 D7 3.13047 -0.00003 0.00053 -0.00094 -0.00042 3.13004 D8 1.06298 0.00012 0.00233 0.00062 0.00295 1.06594 D9 -1.04996 0.00007 0.00238 -0.00045 0.00191 -1.04804 D10 -1.07809 -0.00016 -0.00253 0.00059 -0.00194 -1.08003 D11 3.13761 -0.00002 -0.00073 0.00215 0.00144 3.13905 D12 1.02467 -0.00007 -0.00067 0.00108 0.00040 1.02507 D13 3.10030 -0.00001 -0.00017 -0.00011 -0.00029 3.10001 D14 -1.12373 0.00002 0.00155 -0.00141 0.00014 -1.12360 D15 1.03390 0.00010 0.00296 -0.00252 0.00044 1.03434 D16 0.98605 -0.00008 -0.00174 0.00077 -0.00097 0.98508 D17 3.04520 -0.00005 -0.00002 -0.00053 -0.00054 3.04466 D18 -1.08035 0.00003 0.00139 -0.00163 -0.00024 -1.08059 D19 -1.08698 -0.00007 -0.00013 -0.00113 -0.00127 -1.08824 D20 0.97217 -0.00003 0.00160 -0.00243 -0.00084 0.97133 D21 3.12980 0.00005 0.00300 -0.00353 -0.00053 3.12927 D22 1.03562 -0.00002 0.00007 0.00064 0.00072 1.03634 D23 3.12838 0.00005 0.00164 -0.00080 0.00084 3.12922 D24 -1.05141 0.00006 0.00066 0.00115 0.00181 -1.04960 D25 -1.03600 -0.00006 -0.00231 -0.00217 -0.00449 -1.04049 D26 -3.12226 -0.00027 -0.00417 -0.00181 -0.00598 -3.12825 D27 1.03818 -0.00011 -0.00284 -0.00188 -0.00472 1.03346 D28 1.88184 0.00010 0.03549 0.00814 0.04363 1.92547 D29 -1.22857 -0.00000 0.03077 0.00378 0.03455 -1.19402 D30 -2.28515 0.00019 0.03681 0.00684 0.04364 -2.24150 D31 0.88763 0.00009 0.03209 0.00248 0.03456 0.92219 D32 -0.18493 0.00003 0.03592 0.00609 0.04201 -0.14292 D33 2.98785 -0.00007 0.03120 0.00173 0.03293 3.02078 D34 1.00284 -0.00004 0.00205 0.00299 0.00503 1.00787 D35 -1.10618 -0.00001 0.00244 0.00302 0.00545 -1.10073 D36 3.11387 -0.00002 0.00282 0.00251 0.00533 3.11920 D37 -0.96257 -0.00002 -0.00070 -0.00216 -0.00285 -0.96542 D38 1.10917 -0.00012 -0.00282 -0.00285 -0.00567 1.10349 D39 -3.05795 -0.00010 -0.00306 -0.00263 -0.00568 -3.06363 D40 1.15403 0.00006 -0.00041 -0.00260 -0.00301 1.15102 D41 -3.05743 -0.00004 -0.00253 -0.00330 -0.00583 -3.06326 D42 -0.94135 -0.00002 -0.00277 -0.00307 -0.00584 -0.94719 D43 -3.01175 -0.00007 -0.00184 -0.00248 -0.00432 -3.01606 D44 -0.94001 -0.00017 -0.00396 -0.00317 -0.00714 -0.94715 D45 1.17606 -0.00015 -0.00420 -0.00295 -0.00715 1.16891 D46 1.09136 -0.00008 -0.00224 -0.00073 -0.00297 1.08840 D47 -3.11550 -0.00001 -0.00061 -0.00080 -0.00142 -3.11692 D48 -1.01242 -0.00008 -0.00138 -0.00159 -0.00297 -1.01540 D49 -1.05240 0.00014 0.00209 0.00130 0.00338 -1.04902 D50 1.08456 0.00022 0.00428 0.00029 0.00456 1.08912 D51 -3.11868 0.00003 0.00266 -0.00129 0.00137 -3.11731 D52 0.98423 -0.00011 -0.00096 0.00037 -0.00058 0.98366 D53 -1.06605 0.00000 0.00226 -0.00196 0.00031 -1.06574 D54 3.12909 0.00002 0.00100 0.00036 0.00137 3.13046 D55 -1.14031 0.00015 -0.00007 0.00419 0.00412 -1.13619 D56 3.09259 0.00027 0.00315 0.00186 0.00501 3.09760 D57 1.00455 0.00028 0.00188 0.00418 0.00607 1.01062 D58 3.00411 -0.00011 -0.00325 0.00327 0.00001 3.00413 D59 0.95383 -0.00000 -0.00002 0.00094 0.00090 0.95473 D60 -1.13421 0.00002 -0.00129 0.00325 0.00196 -1.13225 D61 2.38362 -0.00001 0.03087 0.00318 0.03406 2.41768 D62 -1.77372 0.00011 0.03205 0.00110 0.03313 -1.74059 D63 0.35777 0.00036 0.03487 0.00333 0.03820 0.39597 D64 -0.95766 0.00018 0.00095 -0.00126 -0.00032 -0.95798 D65 -3.08538 0.00003 -0.00129 0.00043 -0.00086 -3.08624 D66 1.11605 -0.00002 -0.00208 0.00026 -0.00182 1.11423 D67 1.08736 0.00017 -0.00069 0.00059 -0.00009 1.08727 D68 -1.04036 0.00002 -0.00293 0.00229 -0.00064 -1.04100 D69 -3.12211 -0.00003 -0.00372 0.00212 -0.00160 -3.12371 D70 -3.07486 0.00010 -0.00158 -0.00179 -0.00336 -3.07822 D71 1.08061 -0.00005 -0.00382 -0.00009 -0.00391 1.07670 D72 -1.00115 -0.00010 -0.00461 -0.00026 -0.00486 -1.00601 D73 -2.93414 -0.00003 0.00457 -0.00207 0.00251 -2.93164 D74 -0.79902 0.00008 0.00652 -0.00119 0.00533 -0.79370 D75 1.29515 -0.00005 0.00369 -0.00150 0.00219 1.29734 D76 1.04273 -0.00007 -0.00460 0.00045 -0.00416 1.03857 D77 3.11401 0.00001 -0.00233 -0.00183 -0.00415 3.10986 D78 -1.10571 -0.00002 -0.00402 0.00050 -0.00352 -1.10922 D79 -0.98881 0.00001 0.03234 -0.00471 0.02764 -0.96117 D80 1.14657 0.00005 0.03156 -0.00516 0.02640 1.17297 D81 -3.05537 0.00006 0.03327 -0.00435 0.02891 -3.02646 D82 -3.10866 -0.00016 -0.00585 -0.00433 -0.01019 -3.11886 D83 0.03666 -0.00020 -0.00519 -0.00589 -0.01109 0.02557 D84 0.00221 -0.00006 -0.00124 -0.00002 -0.00126 0.00095 D85 -3.13565 -0.00010 -0.00058 -0.00159 -0.00216 -3.13781 D86 3.11006 0.00016 0.00508 0.00433 0.00939 3.11945 D87 -0.04521 0.00024 0.00731 0.00651 0.01380 -0.03141 D88 -0.00093 0.00006 0.00038 0.00005 0.00044 -0.00049 D89 3.12699 0.00014 0.00261 0.00224 0.00485 3.13184 D90 0.00089 -0.00000 0.00083 -0.00075 0.00008 0.00097 D91 -3.13745 -0.00002 0.00190 -0.00119 0.00071 -3.13674 D92 3.13878 0.00003 0.00017 0.00081 0.00098 3.13975 D93 0.00043 0.00002 0.00125 0.00037 0.00161 0.00204 D94 -0.00526 0.00008 0.00043 0.00148 0.00191 -0.00334 D95 3.13960 0.00002 0.00052 0.00156 0.00207 -3.14152 D96 3.13304 0.00009 -0.00066 0.00192 0.00126 3.13430 D97 -0.00529 0.00003 -0.00057 0.00200 0.00142 -0.00387 D98 0.00655 -0.00009 -0.00127 -0.00146 -0.00273 0.00382 D99 -3.13346 -0.00010 -0.00169 -0.00148 -0.00318 -3.13664 D100 -3.13801 -0.00003 -0.00134 -0.00153 -0.00288 -3.14088 D101 0.00516 -0.00004 -0.00176 -0.00155 -0.00332 0.00184 D102 0.00871 -0.00001 -0.02288 0.00340 -0.01949 -0.01078 D103 -3.12975 -0.00007 -0.02282 0.00347 -0.01934 3.13410 D104 -0.00344 0.00002 0.00086 0.00069 0.00155 -0.00189 D105 -3.13120 -0.00007 -0.00139 -0.00153 -0.00293 -3.13413 D106 3.13652 0.00003 0.00130 0.00071 0.00201 3.13853 D107 0.00876 -0.00006 -0.00095 -0.00151 -0.00247 0.00629 D108 -1.07337 -0.00002 0.02291 -0.00470 0.01821 -1.05516 D109 1.06092 0.00009 0.02435 -0.00443 0.01992 1.08084 D110 3.13572 0.00001 0.02280 -0.00431 0.01849 -3.12898 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.163023 0.001800 NO RMS Displacement 0.028572 0.001200 NO Predicted change in Energy=-2.273684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004052 0.011818 -0.001585 2 8 0 0.002786 -0.015875 1.423998 3 6 0 1.344856 -0.054599 1.918148 4 8 0 2.081344 1.073234 1.486269 5 6 0 2.168372 1.185689 0.063077 6 6 0 0.753671 1.244795 -0.499459 7 1 0 0.260547 2.148934 -0.124121 8 8 0 0.782564 1.253702 -1.927641 9 6 0 -0.512435 1.340495 -2.496308 10 6 0 -1.364165 0.131237 -2.055106 11 6 0 -1.427046 0.042039 -0.528469 12 8 0 -2.164575 -1.136125 -0.213762 13 1 0 -2.179206 -1.207942 0.754326 14 1 0 -1.941662 0.933122 -0.141443 15 1 0 -0.862308 -0.778010 -2.425156 16 8 0 -2.656098 0.247445 -2.622810 17 1 0 -3.204610 -0.414996 -2.169867 18 8 0 -1.112740 2.553737 -2.112936 19 6 0 -1.833936 3.230388 -3.134209 20 1 0 -1.200722 3.405882 -4.016917 21 1 0 -2.726223 2.670060 -3.432417 22 1 0 -2.130806 4.195439 -2.715510 23 1 0 -0.358752 1.313155 -3.582348 24 1 0 2.709915 0.326768 -0.364859 25 1 0 2.734012 2.096787 -0.145678 26 6 0 1.300686 -0.065021 3.420288 27 6 0 1.665160 -1.200823 4.137460 28 6 0 1.601758 -1.229280 5.534399 29 6 0 1.162496 -0.094759 6.223709 30 6 0 0.795260 1.057442 5.507316 31 6 0 0.863521 1.068566 4.123564 32 1 0 0.586464 1.960750 3.571192 33 1 0 0.461938 1.927086 6.065176 34 8 0 1.058173 -0.001874 7.580872 35 6 0 1.405457 -1.135089 8.360569 36 1 0 0.774992 -2.000763 8.117683 37 1 0 2.460497 -1.409258 8.227313 38 1 0 1.236920 -0.846457 9.399675 39 1 0 1.897009 -2.127940 6.063606 40 1 0 2.009392 -2.086183 3.607485 41 1 0 1.824614 -0.970085 1.526368 42 1 0 0.497835 -0.893090 -0.386390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425869 0.000000 3 C 2.347198 1.430677 0.000000 4 O 2.772938 2.347432 1.414546 0.000000 5 C 2.470137 2.825885 2.378609 1.430278 0.000000 6 C 1.530442 2.419256 2.807623 2.394841 1.523588 7 H 2.156917 2.673857 3.194080 2.658154 2.145386 8 O 2.422959 3.667882 4.100965 3.657072 2.426530 9 C 2.871842 4.180190 4.988310 4.760256 3.709602 10 C 2.465992 3.740904 4.812492 5.029933 4.251751 11 C 1.517706 2.420723 3.698474 4.175084 3.819018 12 O 2.455739 2.938482 4.246274 5.079291 4.923606 13 H 2.605862 2.574990 3.886347 4.887922 5.010861 14 H 2.150045 2.670595 4.002337 4.342079 4.122863 15 H 2.689633 4.018112 4.925361 5.233682 4.385480 16 O 3.736267 4.849294 6.059634 6.325331 5.600876 17 H 3.889368 4.833482 6.126940 6.597231 6.034664 18 O 3.485447 4.511895 5.393777 5.034712 4.168007 19 C 4.849845 5.889738 6.813381 6.428961 5.515605 20 H 5.392084 6.539144 7.326656 6.818963 5.738153 21 H 5.123189 6.184375 7.254377 7.060879 6.195070 22 H 5.421361 6.278766 7.184277 6.719027 5.938188 23 H 3.826375 5.192352 5.918486 5.630497 4.437536 24 H 2.756225 3.262815 2.687182 2.092603 1.101881 25 H 3.444539 3.792996 3.289011 2.033934 1.092532 26 C 3.662985 2.381624 1.502825 2.376022 3.686193 27 C 4.624766 3.395654 2.518287 3.517578 4.748606 28 C 5.896276 4.574326 3.810925 4.681766 6.007370 29 C 6.334547 4.938459 4.309609 4.965061 6.372184 30 C 5.663940 4.295755 3.797475 4.221739 5.616193 31 C 4.345832 3.033897 2.521318 2.904899 4.266604 32 H 4.112393 2.976267 2.714653 2.714637 3.925560 33 H 6.378949 5.052371 4.680220 4.931321 6.283850 34 O 7.656511 6.246690 5.670221 6.272712 7.691559 35 C 8.557321 7.164925 6.532681 7.251863 8.649649 36 H 8.401185 7.024351 6.522770 7.425070 8.773349 37 H 8.706792 7.366611 6.548688 7.193622 8.571687 38 H 9.521573 8.113223 7.524090 8.186590 9.600483 39 H 6.706650 5.438278 4.667809 5.588695 6.860038 40 H 4.634755 3.616664 2.724482 3.806133 4.826307 41 H 2.577362 2.059139 1.105339 2.059775 2.628070 42 H 1.104004 2.071735 2.594495 3.143371 2.704448 6 7 8 9 10 6 C 0.000000 7 H 1.096137 0.000000 8 O 1.428502 2.080055 0.000000 9 C 2.366345 2.622660 1.417017 0.000000 10 C 2.853993 3.231021 2.425824 1.543505 0.000000 11 C 2.490581 2.729556 2.882393 2.528813 1.530533 12 O 3.777110 4.084222 4.163446 3.751430 2.374323 13 H 4.023638 4.241778 4.693050 4.454131 3.217235 14 H 2.736810 2.515596 3.273329 2.784606 2.153747 15 H 3.226676 3.888774 2.661010 2.148380 1.102510 16 O 4.138822 4.285549 3.649686 2.409575 1.415939 17 H 4.605774 4.771386 4.329062 3.230498 1.923221 18 O 2.792870 2.450544 2.305776 1.406874 2.436198 19 C 4.192874 3.823223 3.494162 2.392692 3.315099 20 H 4.567544 4.343856 3.595883 2.655525 3.820826 21 H 4.768991 4.487448 4.072101 2.746798 3.193400 22 H 4.683737 4.077015 4.214533 3.289055 4.188271 23 H 3.278164 3.611287 2.011017 1.097200 2.177212 24 H 2.165129 3.062294 2.648806 3.994278 4.415121 25 H 2.184675 2.474108 2.773866 4.078831 4.929945 26 C 4.168844 4.306544 5.532434 6.345785 6.092609 27 C 5.320984 5.599543 6.602205 7.430148 7.021329 28 C 6.576301 6.725327 7.906853 8.692860 8.261253 29 C 6.867498 6.792836 8.270865 8.994668 8.658746 30 C 6.009840 5.761107 7.437557 8.114689 7.919040 31 C 4.627684 4.424206 6.054577 6.766824 6.634541 32 H 4.136513 3.714427 5.547570 6.197326 6.229550 33 H 6.606440 6.196545 8.027538 8.636695 8.514617 34 O 8.181604 8.039222 9.595011 10.286803 9.936675 35 C 9.197216 9.169820 10.580245 11.299496 10.851759 36 H 9.208107 9.241859 10.559362 11.201709 10.611647 37 H 9.279752 9.340608 10.631552 11.462788 11.078326 38 H 10.129152 10.031369 11.529319 12.221187 11.787007 39 H 7.467020 7.697898 8.748573 9.545030 9.036185 40 H 5.435001 5.909277 6.580087 7.440297 6.954335 41 H 3.186941 3.859883 4.238075 5.194469 4.920181 42 H 2.156106 3.062516 2.658052 3.234394 2.702019 11 12 13 14 15 11 C 0.000000 12 O 1.425152 0.000000 13 H 1.942616 0.970859 0.000000 14 H 1.099385 2.082476 2.333020 0.000000 15 H 2.142156 2.591218 3.468166 3.050954 0.000000 16 O 2.437012 2.821236 3.708184 2.671658 2.075646 17 H 2.462276 2.329816 3.198612 2.743531 2.383974 18 O 2.986294 4.281157 4.848584 2.683335 3.355701 19 C 4.137755 5.263532 5.910896 3.774345 4.184981 20 H 4.851385 6.001902 6.708916 4.656482 4.489228 21 H 4.126411 5.016197 5.732970 3.803025 4.046966 22 H 4.746490 5.889437 6.421732 4.159845 5.140874 23 H 3.476085 4.539531 5.336359 3.806554 2.442463 24 H 4.149974 5.091516 5.245132 4.696248 4.269207 25 H 4.656493 5.869626 5.989237 4.818305 5.137508 26 C 4.800486 5.134356 4.530261 4.918845 6.273445 27 C 5.733876 5.796912 5.121015 5.989315 7.045196 28 C 6.895525 6.872794 6.094690 7.031855 8.344447 29 C 7.233004 7.320853 6.505405 7.155941 8.908958 30 C 6.511558 6.804638 6.047340 6.278110 8.309063 31 C 5.286006 5.730831 5.078626 5.106631 7.019549 32 H 4.954078 5.611125 5.062042 4.607721 6.749513 33 H 7.113214 7.463705 6.708887 6.729589 9.008713 34 O 8.481724 8.510520 7.650944 8.337108 10.218181 35 C 9.403388 9.287857 8.408927 9.368293 11.027336 36 H 9.153029 8.877028 7.973385 9.176113 10.739057 37 H 9.689322 9.629000 8.798460 9.741756 11.176520 38 H 10.317663 10.201581 9.302830 10.212895 12.009916 39 H 7.695038 7.542249 6.756507 7.912530 9.027471 40 H 5.783126 5.738165 5.143557 6.227478 6.808137 41 H 3.977442 4.355370 4.084507 4.537469 4.782362 42 H 2.144719 2.679047 2.926929 3.057154 2.453528 16 17 18 19 20 16 O 0.000000 17 H 0.972035 0.000000 18 O 2.821508 3.632153 0.000000 19 C 3.136149 4.012173 1.421612 0.000000 20 H 3.746648 4.693215 2.087830 1.100423 0.000000 21 H 2.555277 3.367559 2.087556 1.095022 1.791711 22 H 3.983866 4.765175 2.023547 1.093053 1.783849 23 H 2.708182 3.616700 2.065603 2.460240 2.297231 24 H 5.822262 6.228151 4.756874 6.061921 6.173455 25 H 6.213657 6.758226 4.344698 5.575169 5.672949 26 C 7.229994 7.188185 6.580204 7.977907 8.579990 27 C 8.153036 8.007156 7.802621 9.206327 9.794328 28 C 9.319341 9.117014 8.953292 10.336217 10.980266 29 C 9.641560 9.467116 9.038301 10.373323 11.077441 30 C 8.869437 8.781011 7.996724 9.290334 10.010500 31 C 7.653465 7.639235 6.708596 8.038968 8.717314 32 H 7.198283 7.278472 5.962233 7.241043 7.928545 33 H 9.382134 9.313691 8.351874 9.570700 10.324721 34 O 10.861542 10.649830 10.257383 11.559617 12.297321 35 C 11.791618 11.517870 11.386091 12.715384 13.439299 36 H 11.497174 11.143858 11.356608 12.679767 13.430702 37 H 12.109888 11.882059 11.635896 13.002024 13.656912 38 H 12.684335 12.400308 12.232024 13.533258 14.283887 39 H 10.090940 9.836197 9.891033 11.279691 11.909495 40 H 8.125835 7.959678 7.999986 9.406781 9.929708 41 H 6.226945 6.266049 5.855758 7.262915 7.683082 42 H 4.031091 4.137326 4.177982 5.476380 5.877668 21 22 23 24 25 21 H 0.000000 22 H 1.787529 0.000000 23 H 2.732872 3.492728 0.000000 24 H 6.667272 6.627576 4.554328 0.000000 25 H 6.398864 5.888534 4.689346 1.783701 0.000000 26 C 8.405725 8.220382 7.327347 4.057926 4.409530 27 C 9.569274 9.512739 8.367301 4.867845 5.510168 28 C 10.692991 10.555596 9.665539 6.200850 6.678922 29 C 10.770660 10.448028 10.022733 6.780960 6.916765 30 C 9.742699 9.274899 9.166194 6.219504 6.065916 31 C 8.517269 8.094212 7.806078 4.909722 4.773092 32 H 7.779945 7.204166 7.244718 4.761453 4.294833 33 H 10.045927 9.432295 9.701812 6.997125 6.615574 34 O 11.947945 11.567303 11.329362 8.122246 8.179999 35 C 13.062330 12.790591 12.318263 8.942692 9.195995 36 H 12.941402 12.813846 12.213032 9.006378 9.429253 37 H 13.397469 13.123950 12.442981 8.769345 9.081527 38 H 13.882902 13.547694 13.256810 9.944460 10.100383 39 H 11.600411 11.544753 10.486850 6.929039 7.556726 40 H 9.726669 9.827527 8.298029 4.700274 5.666440 41 H 7.651818 7.766693 6.006600 2.458114 3.609494 42 H 5.689364 6.182855 3.976859 2.526226 3.741363 26 27 28 29 30 26 C 0.000000 27 C 1.391842 0.000000 28 C 2.432202 1.398667 0.000000 29 C 2.806983 2.414226 1.398298 0.000000 30 C 2.423028 2.780827 2.424927 1.405578 0.000000 31 C 1.403827 2.406854 2.795630 2.419364 1.385479 32 H 2.153284 3.388184 3.880888 3.404817 2.146657 33 H 3.415761 3.866219 3.397581 2.145640 1.085629 34 O 4.168124 3.696350 2.447460 1.364331 2.343269 35 C 5.055928 4.231598 2.834545 2.389035 3.649738 36 H 5.107736 4.156258 2.819944 2.714801 4.020826 37 H 5.124414 4.171679 2.832244 2.725278 4.031874 38 H 6.030570 5.291491 3.901284 3.264559 4.355497 39 H 3.405638 2.150196 1.083893 2.167710 3.416134 40 H 2.149977 1.087764 2.147894 3.395237 3.868572 41 H 2.163463 2.626112 4.022581 4.823858 4.584581 42 H 3.977570 4.682153 6.032198 6.691227 6.215208 31 32 33 34 35 31 C 0.000000 32 H 1.085296 0.000000 33 H 2.160597 2.497318 0.000000 34 O 3.624460 4.489091 2.524622 0.000000 35 C 4.806455 5.761346 3.941570 1.418701 0.000000 36 H 5.038016 6.033217 4.442835 2.088998 1.098122 37 H 5.052791 6.045528 4.449748 2.089289 1.098196 38 H 5.625308 6.501901 4.405908 2.013285 1.091537 39 H 3.879371 4.964579 4.301473 2.743337 2.550180 40 H 3.395850 4.289954 4.953906 4.586607 4.884786 41 H 3.438782 3.782078 5.554391 6.179148 6.849031 42 H 4.931684 4.880032 7.041121 8.036510 8.797252 36 37 38 39 40 36 H 0.000000 37 H 1.789644 0.000000 38 H 1.785862 1.785586 0.000000 39 H 2.343998 2.348542 3.634181 0.000000 40 H 4.676850 4.690899 5.973533 2.459046 0.000000 41 H 6.753475 6.745360 7.896178 4.683204 2.368726 42 H 8.580385 8.849539 9.814045 6.714536 4.433882 41 42 41 H 0.000000 42 H 2.329144 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343039 0.264047 -0.673257 2 8 0 -0.008285 0.433479 -0.250980 3 6 0 -0.850414 -0.550686 -0.858494 4 8 0 -0.433695 -1.859367 -0.519907 5 6 0 0.905500 -2.153771 -0.926820 6 6 0 1.835907 -1.131955 -0.285295 7 1 0 1.787421 -1.243358 0.804087 8 8 0 3.176330 -1.318666 -0.742486 9 6 0 4.084818 -0.408917 -0.146715 10 6 0 3.675685 1.040950 -0.482728 11 6 0 2.236680 1.313744 -0.038454 12 8 0 1.921277 2.640494 -0.452356 13 1 0 0.998954 2.802667 -0.196257 14 1 0 2.180628 1.228495 1.056187 15 1 0 3.715824 1.149097 -1.579186 16 8 0 4.587949 1.930702 0.134523 17 1 0 4.187147 2.813241 0.061488 18 8 0 4.116299 -0.620358 1.243823 19 6 0 5.404681 -0.569507 1.842544 20 1 0 6.095945 -1.274133 1.356142 21 1 0 5.825851 0.440412 1.800678 22 1 0 5.272810 -0.868043 2.885736 23 1 0 5.061509 -0.634650 -0.592773 24 1 0 0.998769 -2.113705 -2.024016 25 1 0 1.118062 -3.172207 -0.593307 26 6 0 -2.256660 -0.342764 -0.370925 27 6 0 -3.246515 0.130932 -1.227093 28 6 0 -4.551666 0.353240 -0.776061 29 6 0 -4.867724 0.095592 0.561459 30 6 0 -3.874763 -0.385688 1.432119 31 6 0 -2.586639 -0.599962 0.969110 32 1 0 -1.821986 -0.978152 1.640038 33 1 0 -4.145763 -0.582591 2.464775 34 8 0 -6.101319 0.272951 1.116606 35 6 0 -7.144921 0.765637 0.291459 36 1 0 -6.905258 1.757965 -0.113162 37 1 0 -7.360787 0.080535 -0.539246 38 1 0 -8.024176 0.840887 0.933879 39 1 0 -5.300694 0.718351 -1.469225 40 1 0 -3.007761 0.331739 -2.269159 41 1 0 -0.784883 -0.423709 -1.954558 42 1 0 1.397897 0.367926 -1.770993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7362909 0.1118887 0.1072859 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.5101578191 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999958 0.009117 -0.000136 0.000340 Ang= 1.05 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) = -1110.13696446 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0089 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 0.000055852 0.000172345 -0.000021146 2 8 0.000473378 -0.000047351 0.000173860 3 6 -0.000662655 -0.000341857 0.000086873 4 8 0.000249468 0.000394237 -0.000181986 5 6 0.000145666 -0.000020631 0.000271233 6 6 -0.000040480 -0.000081858 -0.000521043 7 1 0.000046620 -0.000057725 0.000096093 8 8 -0.000255700 0.000092578 0.000211786 9 6 0.000163520 -0.000529129 0.000066047 10 6 0.000357491 0.000065371 0.000238564 11 6 -0.000056326 -0.000051942 -0.000094267 12 8 -0.000084867 -0.000075413 -0.000118986 13 1 0.000030814 0.000019970 0.000045554 14 1 0.000112036 -0.000041770 -0.000061132 15 1 0.000006953 0.000059397 0.000086519 16 8 -0.000387389 0.000165709 -0.000280752 17 1 0.000025556 -0.000070900 0.000031137 18 8 0.000000447 0.000494462 -0.000044911 19 6 -0.000092611 -0.000194277 0.000102824 20 1 -0.000004664 0.000026117 -0.000017390 21 1 0.000034616 0.000023516 -0.000039372 22 1 0.000026132 -0.000065076 0.000030807 23 1 0.000002912 0.000024526 0.000067590 24 1 -0.000004432 0.000012195 -0.000021272 25 1 0.000002491 -0.000044718 -0.000060526 26 6 -0.000251884 0.000249247 -0.000129688 27 6 0.000236074 -0.000175467 0.000163775 28 6 0.000084293 -0.000215933 -0.000100029 29 6 0.000045605 0.000407324 -0.000037880 30 6 0.000004627 -0.000142213 0.000601975 31 6 0.000177924 -0.000078127 -0.000505043 32 1 -0.000120886 -0.000050257 0.000084326 33 1 -0.000014951 0.000001759 -0.000116872 34 8 -0.000092365 -0.000130216 0.000015977 35 6 0.000066463 0.000067664 -0.000019851 36 1 0.000007428 0.000013199 0.000044401 37 1 -0.000054075 -0.000005670 -0.000025762 38 1 0.000017719 -0.000008744 -0.000013474 39 1 -0.000071146 0.000014243 -0.000030552 40 1 -0.000090523 0.000002937 0.000028701 41 1 0.000000141 0.000074577 -0.000013714 42 1 -0.000089273 0.000047905 0.000007605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662655 RMS 0.000179294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000438064 RMS 0.000082108 Search for a local minimum. Step number 7 out of a maximum of 243 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 4 5 6 7 DE= -5.70D-05 DEPred=-2.27D-05 R= 2.51D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 1.4270D+00 4.0749D-01 Trust test= 2.51D+00 RLast= 1.36D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00647 0.00695 0.00874 0.01088 Eigenvalues --- 0.01426 0.01495 0.01593 0.01597 0.01650 Eigenvalues --- 0.01858 0.01960 0.02209 0.02662 0.02678 Eigenvalues --- 0.02805 0.02810 0.02812 0.02835 0.02840 Eigenvalues --- 0.02846 0.02861 0.03255 0.04021 0.04352 Eigenvalues --- 0.04858 0.04974 0.05111 0.05331 0.05468 Eigenvalues --- 0.05888 0.06189 0.06505 0.06672 0.06778 Eigenvalues --- 0.06863 0.06989 0.07263 0.07636 0.09265 Eigenvalues --- 0.09867 0.10055 0.10117 0.10179 0.10611 Eigenvalues --- 0.10667 0.11330 0.11448 0.12370 0.14282 Eigenvalues --- 0.15052 0.15651 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16032 Eigenvalues --- 0.16051 0.16090 0.16182 0.16837 0.17805 Eigenvalues --- 0.18592 0.19689 0.20230 0.20913 0.21990 Eigenvalues --- 0.23004 0.23408 0.23927 0.24886 0.24976 Eigenvalues --- 0.25107 0.25828 0.28064 0.28334 0.28606 Eigenvalues --- 0.28651 0.30611 0.31581 0.31655 0.31692 Eigenvalues --- 0.31749 0.31776 0.31857 0.31885 0.31918 Eigenvalues --- 0.31978 0.31999 0.32027 0.32055 0.32088 Eigenvalues --- 0.32413 0.33316 0.33334 0.33400 0.33468 Eigenvalues --- 0.38898 0.39721 0.40147 0.40447 0.41100 Eigenvalues --- 0.41667 0.43038 0.43201 0.43442 0.44318 Eigenvalues --- 0.44717 0.50179 0.50328 0.50421 0.55218 Eigenvalues --- 0.56210 0.56544 0.59178 0.59372 0.63430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.97777280D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38150 -0.03278 -0.50264 0.02612 0.12780 Iteration 1 RMS(Cart)= 0.01514782 RMS(Int)= 0.00006831 Iteration 2 RMS(Cart)= 0.00015095 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69450 0.00010 -0.00018 0.00036 0.00019 2.69469 R2 2.89212 -0.00001 -0.00058 0.00040 -0.00018 2.89194 R3 2.86805 0.00007 0.00053 -0.00007 0.00046 2.86851 R4 2.08627 -0.00008 -0.00069 0.00041 -0.00028 2.08598 R5 2.70359 -0.00040 -0.00102 -0.00033 -0.00135 2.70224 R6 2.67310 0.00043 0.00096 0.00055 0.00151 2.67462 R7 2.83993 -0.00004 -0.00026 0.00011 -0.00014 2.83979 R8 2.08879 -0.00006 -0.00033 0.00013 -0.00021 2.08858 R9 2.70283 -0.00007 -0.00059 0.00012 -0.00047 2.70236 R10 2.87916 0.00012 0.00078 -0.00017 0.00061 2.87977 R11 2.08225 -0.00000 0.00005 0.00003 0.00008 2.08233 R12 2.06459 -0.00002 -0.00034 0.00028 -0.00005 2.06454 R13 2.07140 -0.00004 -0.00014 0.00013 -0.00000 2.07139 R14 2.69948 -0.00028 -0.00039 -0.00050 -0.00089 2.69859 R15 2.67777 -0.00020 -0.00063 -0.00024 -0.00088 2.67690 R16 2.91680 -0.00020 -0.00124 0.00029 -0.00095 2.91585 R17 2.65861 0.00027 0.00163 -0.00044 0.00119 2.65980 R18 2.07341 -0.00007 -0.00046 0.00037 -0.00009 2.07332 R19 2.89229 -0.00018 -0.00172 0.00075 -0.00097 2.89131 R20 2.08344 -0.00007 -0.00023 0.00004 -0.00018 2.08326 R21 2.67574 0.00044 0.00168 -0.00014 0.00153 2.67727 R22 2.69315 0.00006 0.00033 -0.00022 0.00012 2.69326 R23 2.07754 -0.00011 -0.00029 0.00004 -0.00025 2.07728 R24 1.83466 0.00004 -0.00071 0.00058 -0.00012 1.83453 R25 1.83688 0.00005 -0.00094 0.00079 -0.00015 1.83673 R26 2.68646 -0.00014 -0.00005 -0.00019 -0.00024 2.68621 R27 2.07950 0.00002 -0.00023 0.00032 0.00009 2.07959 R28 2.06929 -0.00003 -0.00064 0.00033 -0.00031 2.06898 R29 2.06557 -0.00005 0.00000 -0.00005 -0.00005 2.06552 R30 2.63020 0.00026 -0.00086 0.00101 0.00015 2.63035 R31 2.65285 -0.00014 -0.00105 0.00051 -0.00054 2.65231 R32 2.64310 -0.00004 -0.00111 0.00075 -0.00037 2.64273 R33 2.05558 -0.00005 -0.00043 0.00028 -0.00016 2.05542 R34 2.64240 0.00021 -0.00114 0.00114 -0.00000 2.64240 R35 2.04826 -0.00005 -0.00009 0.00001 -0.00008 2.04818 R36 2.65616 -0.00019 -0.00139 0.00062 -0.00077 2.65539 R37 2.57821 0.00000 0.00024 -0.00010 0.00014 2.57835 R38 2.61818 0.00036 -0.00061 0.00105 0.00045 2.61862 R39 2.05154 -0.00005 -0.00015 0.00004 -0.00011 2.05143 R40 2.05091 -0.00005 -0.00044 0.00030 -0.00015 2.05076 R41 2.68096 -0.00005 -0.00039 0.00016 -0.00023 2.68072 R42 2.07515 -0.00003 -0.00056 0.00040 -0.00015 2.07499 R43 2.07529 -0.00005 -0.00036 0.00023 -0.00013 2.07516 R44 2.06271 -0.00002 0.00019 -0.00012 0.00008 2.06278 A1 1.91614 0.00001 0.00038 -0.00015 0.00022 1.91637 A2 1.93047 0.00005 0.00035 -0.00006 0.00029 1.93077 A3 1.90751 -0.00002 0.00008 -0.00026 -0.00018 1.90733 A4 1.91264 -0.00001 0.00015 0.00005 0.00021 1.91285 A5 1.89851 0.00001 0.00076 -0.00034 0.00042 1.89893 A6 1.89817 -0.00004 -0.00174 0.00076 -0.00097 1.89719 A7 1.92874 0.00007 0.00016 0.00041 0.00057 1.92931 A8 1.94054 0.00001 -0.00007 -0.00006 -0.00013 1.94041 A9 1.89426 0.00010 0.00135 0.00007 0.00142 1.89568 A10 1.88299 0.00000 0.00031 0.00019 0.00050 1.88349 A11 1.90287 -0.00006 -0.00025 -0.00026 -0.00051 1.90236 A12 1.90304 -0.00005 -0.00079 -0.00043 -0.00122 1.90182 A13 1.94045 -0.00000 -0.00055 0.00050 -0.00005 1.94040 A14 1.98032 -0.00004 -0.00196 0.00069 -0.00128 1.97904 A15 1.89014 -0.00004 -0.00087 -0.00004 -0.00091 1.88923 A16 1.93378 0.00005 0.00047 -0.00012 0.00036 1.93413 A17 1.86210 0.00002 0.00150 -0.00043 0.00107 1.86317 A18 1.92111 -0.00002 -0.00003 0.00019 0.00016 1.92127 A19 1.95825 0.00001 -0.00001 -0.00017 -0.00018 1.95807 A20 1.89800 -0.00002 -0.00100 0.00054 -0.00046 1.89754 A21 1.88426 0.00001 -0.00013 -0.00007 -0.00021 1.88405 A22 1.90752 -0.00000 -0.00142 0.00061 -0.00081 1.90671 A23 1.91801 -0.00003 0.00166 -0.00071 0.00096 1.91897 A24 1.90001 -0.00006 -0.00168 0.00028 -0.00139 1.89861 A25 1.92900 0.00005 0.00090 -0.00006 0.00084 1.92985 A26 1.92442 0.00002 0.00059 -0.00003 0.00055 1.92497 A27 1.96397 0.00008 0.00038 0.00028 0.00067 1.96464 A28 1.91941 0.00005 0.00111 -0.00060 0.00051 1.91992 A29 1.91072 0.00001 -0.00233 0.00089 -0.00144 1.90928 A30 1.84180 -0.00001 -0.00097 0.00111 0.00014 1.84194 A31 1.94150 -0.00001 0.00113 0.00011 0.00124 1.94274 A32 1.91846 -0.00002 0.00078 -0.00066 0.00012 1.91858 A33 1.92942 -0.00002 0.00017 -0.00080 -0.00064 1.92878 A34 1.93205 0.00002 0.00102 -0.00044 0.00057 1.93262 A35 1.87443 0.00001 0.00022 -0.00032 -0.00010 1.87433 A36 1.90137 -0.00006 0.00023 0.00012 0.00035 1.90172 A37 1.88118 -0.00006 -0.00170 0.00102 -0.00068 1.88050 A38 1.94681 0.00007 0.00067 -0.00033 0.00033 1.94714 A39 1.92670 0.00002 -0.00047 -0.00002 -0.00050 1.92620 A40 1.88485 -0.00004 -0.00017 -0.00019 -0.00035 1.88449 A41 1.97370 0.00007 0.00062 -0.00024 0.00037 1.97407 A42 1.91008 -0.00003 -0.00120 0.00070 -0.00050 1.90958 A43 1.86471 -0.00003 0.00012 -0.00024 -0.00012 1.86459 A44 1.89984 0.00001 -0.00042 0.00060 0.00018 1.90002 A45 1.92845 0.00002 0.00102 -0.00061 0.00041 1.92886 A46 1.86413 -0.00007 -0.00061 0.00026 -0.00035 1.86377 A47 1.84639 -0.00010 -0.00125 0.00039 -0.00085 1.84553 A48 2.01658 -0.00011 0.00070 -0.00057 0.00013 2.01671 A49 1.93933 0.00004 -0.00019 0.00013 -0.00005 1.93928 A50 1.94493 0.00006 0.00048 0.00022 0.00070 1.94563 A51 1.85755 -0.00010 0.00026 -0.00088 -0.00062 1.85693 A52 1.90927 -0.00003 -0.00036 -0.00008 -0.00043 1.90884 A53 1.89943 0.00001 -0.00042 0.00023 -0.00019 1.89924 A54 1.91217 0.00002 0.00022 0.00037 0.00060 1.91277 A55 2.10947 0.00002 0.00125 -0.00057 0.00067 2.11014 A56 2.09936 0.00002 -0.00069 0.00045 -0.00026 2.09910 A57 2.07415 -0.00004 -0.00044 0.00012 -0.00033 2.07382 A58 2.11690 0.00001 -0.00026 0.00023 -0.00002 2.11688 A59 2.08981 0.00001 0.00067 -0.00039 0.00028 2.09008 A60 2.07647 -0.00002 -0.00041 0.00016 -0.00025 2.07622 A61 2.08299 0.00001 0.00111 -0.00072 0.00039 2.08338 A62 2.08537 -0.00001 -0.00150 0.00093 -0.00057 2.08480 A63 2.11482 0.00000 0.00038 -0.00020 0.00018 2.11500 A64 2.08969 0.00001 -0.00116 0.00078 -0.00038 2.08931 A65 2.17685 -0.00004 0.00020 -0.00019 0.00001 2.17686 A66 2.01663 0.00003 0.00095 -0.00058 0.00038 2.01701 A67 2.09758 -0.00001 0.00060 -0.00046 0.00015 2.09772 A68 2.06572 0.00011 0.00124 -0.00013 0.00110 2.06682 A69 2.11989 -0.00010 -0.00184 0.00059 -0.00125 2.11864 A70 2.10506 0.00003 0.00014 0.00006 0.00019 2.10525 A71 2.08098 0.00006 0.00125 -0.00039 0.00085 2.08183 A72 2.09711 -0.00009 -0.00136 0.00034 -0.00103 2.09608 A73 2.06417 0.00004 -0.00058 0.00076 0.00017 2.06434 A74 1.94721 0.00004 0.00027 -0.00006 0.00021 1.94742 A75 1.94754 -0.00002 0.00002 -0.00004 -0.00003 1.94752 A76 1.84853 0.00001 0.00102 -0.00073 0.00029 1.84882 A77 1.90490 -0.00001 0.00074 -0.00053 0.00021 1.90511 A78 1.90749 -0.00002 -0.00086 0.00054 -0.00033 1.90716 A79 1.90696 0.00001 -0.00127 0.00088 -0.00039 1.90657 D1 -1.03641 0.00001 0.00160 -0.00012 0.00148 -1.03492 D2 3.13393 -0.00002 0.00094 -0.00005 0.00089 3.13481 D3 1.04460 0.00002 0.00281 -0.00079 0.00202 1.04662 D4 1.00649 -0.00007 -0.00094 0.00040 -0.00054 1.00595 D5 -1.05762 -0.00000 0.00192 -0.00023 0.00170 -1.05592 D6 3.11159 -0.00001 0.00106 -0.00013 0.00093 3.11252 D7 3.13004 -0.00001 -0.00016 0.00027 0.00010 3.13015 D8 1.06594 0.00006 0.00270 -0.00036 0.00234 1.06827 D9 -1.04804 0.00005 0.00184 -0.00027 0.00157 -1.04647 D10 -1.08003 -0.00006 -0.00172 0.00102 -0.00071 -1.08074 D11 3.13905 0.00000 0.00114 0.00039 0.00153 3.14058 D12 1.02507 -0.00001 0.00028 0.00048 0.00076 1.02583 D13 3.10001 0.00001 -0.00023 0.00012 -0.00011 3.09990 D14 -1.12360 -0.00001 0.00018 -0.00045 -0.00027 -1.12387 D15 1.03434 0.00004 0.00104 -0.00089 0.00015 1.03449 D16 0.98508 -0.00003 -0.00102 0.00031 -0.00072 0.98437 D17 3.04466 -0.00005 -0.00062 -0.00025 -0.00087 3.04379 D18 -1.08059 0.00000 0.00024 -0.00070 -0.00045 -1.08104 D19 -1.08824 -0.00001 -0.00101 0.00024 -0.00077 -1.08901 D20 0.97133 -0.00003 -0.00060 -0.00032 -0.00093 0.97041 D21 3.12927 0.00002 0.00026 -0.00077 -0.00050 3.12877 D22 1.03634 -0.00003 0.00053 -0.00092 -0.00039 1.03595 D23 3.12922 -0.00004 0.00105 -0.00123 -0.00018 3.12903 D24 -1.04960 0.00002 0.00134 -0.00048 0.00086 -1.04874 D25 -1.04049 -0.00002 -0.00323 0.00119 -0.00205 -1.04254 D26 -3.12825 -0.00011 -0.00470 0.00130 -0.00340 -3.13165 D27 1.03346 -0.00004 -0.00339 0.00112 -0.00228 1.03118 D28 1.92547 0.00008 0.01827 0.00436 0.02264 1.94811 D29 -1.19402 0.00003 0.01303 0.00433 0.01737 -1.17665 D30 -2.24150 0.00011 0.01887 0.00418 0.02304 -2.21846 D31 0.92219 0.00006 0.01362 0.00415 0.01777 0.93996 D32 -0.14292 0.00001 0.01738 0.00379 0.02117 -0.12175 D33 3.02078 -0.00004 0.01214 0.00376 0.01590 3.03667 D34 1.00787 -0.00003 0.00344 -0.00053 0.00291 1.01078 D35 -1.10073 -0.00001 0.00375 -0.00067 0.00307 -1.09765 D36 3.11920 -0.00003 0.00380 -0.00100 0.00280 3.12200 D37 -0.96542 -0.00003 -0.00203 -0.00008 -0.00211 -0.96753 D38 1.10349 -0.00006 -0.00473 0.00076 -0.00397 1.09953 D39 -3.06363 -0.00003 -0.00452 0.00086 -0.00365 -3.06728 D40 1.15102 0.00000 -0.00201 -0.00013 -0.00215 1.14887 D41 -3.06326 -0.00003 -0.00471 0.00071 -0.00400 -3.06726 D42 -0.94719 -0.00000 -0.00450 0.00081 -0.00369 -0.95088 D43 -3.01606 -0.00003 -0.00332 0.00057 -0.00275 -3.01881 D44 -0.94715 -0.00006 -0.00601 0.00141 -0.00460 -0.95175 D45 1.16891 -0.00003 -0.00580 0.00151 -0.00429 1.16462 D46 1.08840 -0.00004 -0.00322 0.00101 -0.00222 1.08618 D47 -3.11692 -0.00000 -0.00177 0.00043 -0.00134 -3.11827 D48 -1.01540 -0.00003 -0.00290 0.00072 -0.00218 -1.01757 D49 -1.04902 0.00001 0.00324 -0.00146 0.00177 -1.04724 D50 1.08912 0.00003 0.00385 -0.00114 0.00271 1.09183 D51 -3.11731 0.00001 0.00229 -0.00100 0.00130 -3.11601 D52 0.98366 -0.00003 -0.00084 0.00067 -0.00016 0.98349 D53 -1.06574 0.00003 0.00051 -0.00011 0.00040 -1.06534 D54 3.13046 0.00004 0.00082 0.00004 0.00086 3.13133 D55 -1.13619 -0.00007 0.00060 -0.00012 0.00048 -1.13571 D56 3.09760 -0.00001 0.00195 -0.00090 0.00105 3.09865 D57 1.01062 -0.00001 0.00226 -0.00075 0.00151 1.01213 D58 3.00413 -0.00002 -0.00092 0.00129 0.00036 3.00449 D59 0.95473 0.00003 0.00043 0.00050 0.00093 0.95566 D60 -1.13225 0.00004 0.00074 0.00065 0.00139 -1.13086 D61 2.41768 0.00006 0.01517 0.00102 0.01620 2.43388 D62 -1.74059 0.00013 0.01574 0.00094 0.01668 -1.72391 D63 0.39597 0.00008 0.01763 -0.00039 0.01724 0.41320 D64 -0.95798 0.00003 0.00025 -0.00040 -0.00015 -0.95814 D65 -3.08624 -0.00001 -0.00046 0.00013 -0.00033 -3.08658 D66 1.11423 -0.00003 -0.00151 0.00066 -0.00085 1.11338 D67 1.08727 0.00002 0.00008 -0.00044 -0.00036 1.08691 D68 -1.04100 -0.00003 -0.00062 0.00009 -0.00054 -1.04153 D69 -3.12371 -0.00004 -0.00167 0.00062 -0.00106 -3.12477 D70 -3.07822 0.00005 -0.00121 -0.00001 -0.00122 -3.07944 D71 1.07670 0.00000 -0.00192 0.00052 -0.00140 1.07530 D72 -1.00601 -0.00001 -0.00297 0.00105 -0.00192 -1.00793 D73 -2.93164 -0.00003 0.00077 -0.00167 -0.00090 -2.93254 D74 -0.79370 -0.00001 0.00264 -0.00237 0.00028 -0.79342 D75 1.29734 -0.00002 0.00063 -0.00133 -0.00070 1.29664 D76 1.03857 0.00001 -0.00215 0.00065 -0.00150 1.03707 D77 3.10986 -0.00002 -0.00192 0.00013 -0.00179 3.10806 D78 -1.10922 -0.00002 -0.00180 0.00038 -0.00142 -1.11065 D79 -0.96117 -0.00006 0.00879 -0.00455 0.00424 -0.95694 D80 1.17297 -0.00003 0.00854 -0.00440 0.00414 1.17711 D81 -3.02646 -0.00003 0.00924 -0.00437 0.00487 -3.02160 D82 -3.11886 -0.00007 -0.00629 0.00038 -0.00592 -3.12478 D83 0.02557 -0.00009 -0.00715 0.00008 -0.00708 0.01849 D84 0.00095 -0.00002 -0.00113 0.00041 -0.00072 0.00023 D85 -3.13781 -0.00005 -0.00199 0.00011 -0.00188 -3.13969 D86 3.11945 0.00007 0.00599 -0.00020 0.00577 3.12522 D87 -0.03141 0.00011 0.00869 -0.00034 0.00834 -0.02307 D88 -0.00049 0.00002 0.00081 -0.00022 0.00060 0.00011 D89 3.13184 0.00006 0.00352 -0.00036 0.00317 3.13500 D90 0.00097 -0.00001 -0.00027 -0.00033 -0.00060 0.00038 D91 -3.13674 -0.00003 -0.00016 -0.00069 -0.00085 -3.13759 D92 3.13975 0.00001 0.00059 -0.00003 0.00055 3.14031 D93 0.00204 -0.00000 0.00070 -0.00039 0.00030 0.00234 D94 -0.00334 0.00004 0.00198 0.00005 0.00204 -0.00131 D95 -3.14152 0.00001 0.00092 0.00035 0.00127 -3.14025 D96 3.13430 0.00006 0.00187 0.00042 0.00229 3.13659 D97 -0.00387 0.00003 0.00080 0.00073 0.00153 -0.00235 D98 0.00382 -0.00004 -0.00231 0.00013 -0.00217 0.00165 D99 -3.13664 -0.00004 -0.00255 0.00034 -0.00221 -3.13885 D100 -3.14088 -0.00001 -0.00133 -0.00014 -0.00148 3.14083 D101 0.00184 -0.00001 -0.00158 0.00007 -0.00151 0.00033 D102 -0.01078 0.00007 -0.00595 0.00392 -0.00203 -0.01281 D103 3.13410 0.00004 -0.00698 0.00421 -0.00277 3.13134 D104 -0.00189 0.00001 0.00089 -0.00005 0.00084 -0.00105 D105 -3.13413 -0.00003 -0.00186 0.00010 -0.00175 -3.13589 D106 3.13853 0.00001 0.00115 -0.00027 0.00088 3.13942 D107 0.00629 -0.00003 -0.00160 -0.00012 -0.00171 0.00457 D108 -1.05516 -0.00005 0.00553 -0.00448 0.00105 -1.05411 D109 1.08084 -0.00005 0.00669 -0.00524 0.00146 1.08230 D110 -3.12898 -0.00005 0.00579 -0.00464 0.00115 -3.12783 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.089044 0.001800 NO RMS Displacement 0.015151 0.001200 NO Predicted change in Energy=-9.610226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008462 0.011697 -0.003443 2 8 0 -0.005085 -0.016702 1.422237 3 6 0 1.334702 -0.060964 1.920037 4 8 0 2.077347 1.064572 1.490095 5 6 0 2.170117 1.173752 0.067263 6 6 0 0.757005 1.240598 -0.499259 7 1 0 0.268383 2.146751 -0.122898 8 8 0 0.788737 1.251563 -1.926895 9 6 0 -0.504017 1.343718 -2.498660 10 6 0 -1.362290 0.138812 -2.060005 11 6 0 -1.430132 0.049076 -0.534129 12 8 0 -2.174540 -1.125640 -0.222464 13 1 0 -2.190879 -1.198645 0.745443 14 1 0 -1.940865 0.942584 -0.147929 15 1 0 -0.863367 -0.772632 -2.428329 16 8 0 -2.652600 0.260068 -2.632347 17 1 0 -3.204413 -0.400606 -2.180999 18 8 0 -1.098281 2.561117 -2.116744 19 6 0 -1.830928 3.231378 -3.133894 20 1 0 -1.209524 3.395746 -4.027132 21 1 0 -2.729802 2.672883 -3.414653 22 1 0 -2.116706 4.201707 -2.719773 23 1 0 -0.347824 1.316080 -3.584284 24 1 0 2.707588 0.310665 -0.357520 25 1 0 2.741997 2.080719 -0.142335 26 6 0 1.288244 -0.071705 3.422031 27 6 0 1.672426 -1.199911 4.141055 28 6 0 1.613548 -1.225695 5.538050 29 6 0 1.159485 -0.096340 6.226248 30 6 0 0.770775 1.047208 5.508119 31 6 0 0.834905 1.056023 4.123916 32 1 0 0.539344 1.941860 3.571074 33 1 0 0.424058 1.913052 6.063606 34 8 0 1.059265 -0.001501 7.583656 35 6 0 1.424870 -1.127744 8.364856 36 1 0 0.806122 -2.002870 8.126116 37 1 0 2.483303 -1.387016 8.229288 38 1 0 1.255439 -0.839358 9.403927 39 1 0 1.923628 -2.118803 6.068090 40 1 0 2.027804 -2.081649 3.612573 41 1 0 1.812667 -0.977489 1.528804 42 1 0 0.488857 -0.895956 -0.387286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.425967 0.000000 3 C 2.347158 1.429963 0.000000 4 O 2.773049 2.347399 1.415346 0.000000 5 C 2.470137 2.825711 2.378070 1.430028 0.000000 6 C 1.530349 2.419448 2.807276 2.394122 1.523910 7 H 2.156239 2.672593 3.191336 2.654281 2.144640 8 O 2.423316 3.668151 4.101182 3.656679 2.427124 9 C 2.871578 4.180084 4.987876 4.759362 3.709965 10 C 2.465452 3.740615 4.811904 5.029050 4.251384 11 C 1.517949 2.421250 3.698560 4.175059 3.819471 12 O 2.456297 2.939611 4.247190 5.080199 4.924143 13 H 2.605514 2.575409 3.886350 4.888191 5.010637 14 H 2.149792 2.670748 4.001617 4.340972 4.123096 15 H 2.688141 4.016831 4.924050 5.232319 4.383881 16 O 3.736881 4.850317 6.060185 6.325674 5.601902 17 H 3.889196 4.833879 6.126779 6.597020 6.034804 18 O 3.486156 4.512717 5.393545 5.033244 4.168584 19 C 4.846385 5.885750 6.811972 6.430470 5.521738 20 H 5.392996 6.541490 7.334218 6.832107 5.755284 21 H 5.111159 6.168747 7.242447 7.053502 6.195186 22 H 5.420269 6.277751 7.184040 6.719724 5.942468 23 H 3.826095 5.192208 5.918167 5.629745 4.437801 24 H 2.755300 3.260874 2.685180 2.092668 1.101923 25 H 3.444586 3.793880 3.289479 2.034489 1.092505 26 C 3.663642 2.382205 1.502750 2.376170 3.685557 27 C 4.633600 3.406758 2.518765 3.509905 4.741072 28 C 5.905100 4.584927 3.811084 4.674010 5.999719 29 C 6.339150 4.943793 4.309919 4.961988 6.369271 30 C 5.661873 4.292819 3.797419 4.225157 5.619350 31 C 4.340159 3.025788 2.520821 2.912173 4.272363 32 H 4.099121 2.958018 2.714742 2.732318 3.940318 33 H 6.372700 5.044841 4.679228 4.936627 6.288992 34 O 7.661873 6.252693 5.670625 6.269330 7.688393 35 C 8.566283 7.174897 6.533133 7.245296 8.643051 36 H 8.414973 7.038815 6.524248 7.420377 8.769067 37 H 8.714537 7.376028 6.548613 7.182743 8.560039 38 H 9.529972 8.122381 7.524678 8.181028 9.594923 39 H 6.718298 5.451854 4.667748 5.578131 6.849205 40 H 4.648016 3.632385 2.725479 3.795533 4.815300 41 H 2.577359 2.058807 1.105229 2.059506 2.625207 42 H 1.103855 2.071578 2.595458 3.145080 2.704984 6 7 8 9 10 6 C 0.000000 7 H 1.096135 0.000000 8 O 1.428030 2.080032 0.000000 9 C 2.366096 2.624063 1.416552 0.000000 10 C 2.853291 3.231609 2.425459 1.543000 0.000000 11 C 2.490884 2.730256 2.882560 2.528471 1.530018 12 O 3.777519 4.084889 4.163795 3.750926 2.373847 13 H 4.023582 4.241893 4.692870 4.453462 3.216503 14 H 2.736923 2.516232 3.272754 2.784129 2.153331 15 H 3.224904 3.888273 2.660498 2.147794 1.102414 16 O 4.139674 4.288245 3.650140 2.410099 1.416749 17 H 4.605934 4.773376 4.328912 3.230435 1.923286 18 O 2.793226 2.452528 2.304737 1.407505 2.437311 19 C 4.195462 3.827482 3.498451 2.393214 3.307087 20 H 4.577967 4.357435 3.605768 2.654202 3.807958 21 H 4.765373 4.483478 4.075989 2.749516 3.182244 22 H 4.685836 4.081085 4.215875 3.289035 4.184681 23 H 3.277761 3.612605 2.010689 1.097151 2.176816 24 H 2.165557 3.062021 2.651455 3.995757 4.414962 25 H 2.184810 2.474572 2.772612 4.078240 4.928857 26 C 4.169037 4.304437 5.532771 6.345880 6.092812 27 C 5.322274 5.599355 6.603836 7.435910 7.032413 28 C 6.577641 6.725265 7.908383 8.699118 8.273326 29 C 6.868904 6.792435 8.272124 8.998056 8.664678 30 C 6.010506 5.759318 7.437843 8.113046 7.915280 31 C 4.627514 4.421093 6.054146 6.762691 6.626449 32 H 4.136032 3.709559 5.546744 6.187733 6.210978 33 H 6.605622 6.192873 8.026123 8.631214 8.504823 34 O 8.183379 8.039369 9.596559 10.291091 9.944035 35 C 9.199327 9.170700 10.582339 11.306843 10.865089 36 H 9.215183 9.249581 10.566678 11.216148 10.632304 37 H 9.277500 9.335544 10.629285 11.466030 11.089918 38 H 10.131523 10.032523 11.531578 12.228372 11.799621 39 H 7.468377 7.698254 8.750265 9.553623 9.053177 40 H 5.436858 5.910048 6.582651 7.449189 6.971465 41 H 3.185494 3.856657 4.237801 5.193793 4.919962 42 H 2.156224 3.062119 2.659354 3.234168 2.701015 11 12 13 14 15 11 C 0.000000 12 O 1.425214 0.000000 13 H 1.942383 0.970794 0.000000 14 H 1.099251 2.082716 2.333555 0.000000 15 H 2.141126 2.590295 3.466498 3.050113 0.000000 16 O 2.437512 2.820685 3.708166 2.672962 2.075921 17 H 2.462208 2.328556 3.198153 2.744829 2.383290 18 O 2.987498 4.282383 4.849918 2.684368 3.356509 19 C 4.128736 5.251485 5.899485 3.763861 4.179245 20 H 4.842514 5.987461 6.696937 4.647697 4.477876 21 H 4.107422 4.992710 5.708377 3.779926 4.040790 22 H 4.742654 5.883920 6.416933 4.155380 5.138078 23 H 3.475649 4.538802 5.335470 3.806024 2.442281 24 H 4.149740 5.090813 5.243045 4.695888 4.267727 25 H 4.657009 5.870221 5.989629 4.819189 5.134786 26 C 4.801599 5.136534 4.531932 4.919404 6.272753 27 C 5.748319 5.817641 5.143472 6.003460 7.054758 28 C 6.910888 6.895153 6.119107 7.047385 8.354852 29 C 7.240853 7.332193 6.517610 7.163914 8.913529 30 C 6.507612 6.799685 6.041384 6.273341 8.304784 31 C 5.276524 5.719040 5.064876 5.095726 7.011420 32 H 4.930938 5.582620 5.030017 4.580499 6.732674 33 H 7.102290 7.449901 6.693534 6.716981 8.999073 34 O 8.491059 8.523889 7.665360 8.346825 10.224040 35 C 9.419547 9.311166 8.434104 9.385198 11.038793 36 H 9.176664 8.908011 8.006443 9.202253 10.756253 37 H 9.704370 9.653803 8.825610 9.755924 11.187603 38 H 10.332790 10.223214 9.326067 10.228863 12.020652 39 H 7.716003 7.573138 6.790171 7.933807 9.042602 40 H 5.804520 5.768982 5.176622 6.248015 6.823847 41 H 3.978098 4.357373 4.085455 4.537302 4.781424 42 H 2.144101 2.678359 2.925010 3.056317 2.451444 16 17 18 19 20 16 O 0.000000 17 H 0.971958 0.000000 18 O 2.824284 3.634794 0.000000 19 C 3.123359 3.998221 1.421484 0.000000 20 H 3.722952 4.669055 2.087717 1.100470 0.000000 21 H 2.537644 3.345667 2.087803 1.094859 1.791343 22 H 3.978862 4.759692 2.022960 1.093025 1.783743 23 H 2.708014 3.616119 2.065666 2.463902 2.294265 24 H 5.823144 6.227578 4.758575 6.069344 6.190924 25 H 6.214226 6.758174 4.344745 5.584361 5.695214 26 C 7.231584 7.189303 6.580674 7.976198 8.587903 27 C 8.168008 8.024388 7.809110 9.210575 9.805355 28 C 9.336106 9.136587 8.960459 10.340818 10.991822 29 C 9.650581 9.477235 9.042406 10.374417 11.087771 30 C 8.866017 8.776150 7.995238 9.285679 10.017895 31 C 7.644823 7.628224 6.704353 8.032101 8.723163 32 H 7.176305 7.251841 5.951182 7.227562 7.931271 33 H 9.371113 9.300125 8.345994 9.561221 10.329083 34 O 10.872584 10.662398 10.262543 11.561601 12.308497 35 C 11.810599 11.540106 11.394644 12.720983 13.452262 36 H 11.525110 11.175342 11.374222 12.694062 13.450254 37 H 12.127056 11.903663 11.638551 13.002463 13.664978 38 H 12.702495 12.421485 12.240469 13.538593 14.297045 39 H 10.114271 9.863897 9.900762 11.287056 11.922265 40 H 8.147935 7.985454 8.009542 9.414504 9.942195 41 H 6.227786 6.266300 5.855371 7.261617 7.689424 42 H 4.030564 4.135580 4.178683 5.473586 5.878069 21 22 23 24 25 21 H 0.000000 22 H 1.787749 0.000000 23 H 2.746545 3.493303 0.000000 24 H 6.670182 6.632816 4.556139 0.000000 25 H 6.403070 5.894809 4.688142 1.783418 0.000000 26 C 8.391525 8.220552 7.327422 4.055336 4.410332 27 C 9.563831 9.518716 8.372125 4.857014 5.500359 28 C 10.687117 10.562344 9.670810 6.189917 6.668774 29 C 10.758351 10.451695 10.025639 6.775565 6.913955 30 C 9.721764 9.272897 9.164897 6.220889 6.073014 31 C 8.494197 8.089710 7.802745 4.913834 4.784130 32 H 7.747392 7.192793 7.237252 4.774509 4.319766 33 H 10.018061 9.425559 9.697110 7.000929 6.626814 34 O 11.936170 11.572139 11.333085 8.116447 8.176685 35 C 13.056143 12.799016 12.324636 8.932762 9.187021 36 H 12.944295 12.832498 12.226222 8.996672 9.422877 37 H 13.388076 13.125389 12.445179 8.755895 9.065108 38 H 13.875661 13.556098 13.263106 9.935650 10.092959 39 H 11.599011 11.554206 10.494105 6.914143 7.541558 40 H 9.727399 9.836470 8.305596 4.684753 5.651081 41 H 7.641792 7.766237 6.005984 2.453251 3.606799 42 H 5.679906 6.181879 3.976674 2.525784 3.741288 26 27 28 29 30 26 C 0.000000 27 C 1.391920 0.000000 28 C 2.432088 1.398472 0.000000 29 C 2.807280 2.414334 1.398296 0.000000 30 C 2.423119 2.780536 2.424304 1.405171 0.000000 31 C 1.403541 2.406444 2.795048 2.419316 1.385716 32 H 2.153487 3.388138 3.880246 3.404230 2.146183 33 H 3.415260 3.865898 3.397474 2.145918 1.085571 34 O 4.168512 3.696439 2.447527 1.364404 2.343261 35 C 5.056225 4.231664 2.834789 2.389114 3.649548 36 H 5.107863 4.156433 2.820289 2.714632 4.019719 37 H 5.125225 4.172071 2.832889 2.725896 4.032736 38 H 6.031041 5.291663 3.901603 3.264801 4.355612 39 H 3.405283 2.149634 1.083852 2.167784 3.415591 40 H 2.150147 1.087680 2.147493 3.395103 3.868199 41 H 2.163278 2.625452 4.021854 4.823801 4.584745 42 H 3.978605 4.690319 6.040137 6.695368 6.213788 31 32 33 34 35 31 C 0.000000 32 H 1.085218 0.000000 33 H 2.160021 2.495362 0.000000 34 O 3.624707 4.488628 2.525779 0.000000 35 C 4.806503 5.760813 3.942565 1.418578 0.000000 36 H 5.037386 6.031623 4.442339 2.088976 1.098040 37 H 5.053685 6.046432 4.452092 2.089109 1.098126 38 H 5.625641 6.501549 4.407347 2.013423 1.091578 39 H 3.878743 4.963901 4.301696 2.743544 2.550704 40 H 3.395507 4.290205 4.953504 4.586348 4.884430 41 H 3.438865 3.783493 5.554088 6.179111 6.848691 42 H 4.927566 4.870766 7.036244 8.041227 8.805102 36 37 38 39 40 36 H 0.000000 37 H 1.789653 0.000000 38 H 1.785622 1.785317 0.000000 39 H 2.344724 2.349367 3.634730 0.000000 40 H 4.676621 4.690848 5.973242 2.458006 0.000000 41 H 6.751968 6.746403 7.896021 4.681883 2.368026 42 H 8.590921 8.858007 9.821339 6.725012 4.446695 41 42 41 H 0.000000 42 H 2.330347 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345192 0.260307 -0.674801 2 8 0 -0.005396 0.436942 -0.252788 3 6 0 -0.851199 -0.548177 -0.851913 4 8 0 -0.438038 -1.856490 -0.504323 5 6 0 0.898650 -2.157341 -0.913876 6 6 0 1.833647 -1.134986 -0.279153 7 1 0 1.783510 -1.239759 0.810811 8 8 0 3.173152 -1.329499 -0.734303 9 6 0 4.084788 -0.418697 -0.146102 10 6 0 3.680244 1.029843 -0.490958 11 6 0 2.243204 1.311037 -0.047338 12 8 0 1.932800 2.636431 -0.469496 13 1 0 1.010884 2.803054 -0.215040 14 1 0 2.187485 1.232510 1.047688 15 1 0 3.718976 1.130457 -1.588087 16 8 0 4.597229 1.921378 0.118536 17 1 0 4.198926 2.804407 0.039060 18 8 0 4.117003 -0.623137 1.246104 19 6 0 5.403505 -0.552348 1.846534 20 1 0 6.105973 -1.246990 1.361721 21 1 0 5.810102 0.463346 1.804573 22 1 0 5.274111 -0.852573 2.889523 23 1 0 5.060344 -0.650565 -0.591376 24 1 0 0.989128 -2.122561 -2.011528 25 1 0 1.109830 -3.174827 -0.576695 26 6 0 -2.256730 -0.333584 -0.365406 27 6 0 -3.252554 0.110938 -1.230377 28 6 0 -4.558498 0.332384 -0.781825 29 6 0 -4.870171 0.103277 0.561902 30 6 0 -3.871060 -0.346627 1.441601 31 6 0 -2.581814 -0.560742 0.980941 32 1 0 -1.812641 -0.913287 1.660486 33 1 0 -4.136670 -0.520217 2.479764 34 8 0 -6.104732 0.281661 1.114744 35 6 0 -7.153710 0.746915 0.280749 36 1 0 -6.923272 1.731789 -0.146581 37 1 0 -7.365451 0.041373 -0.533657 38 1 0 -8.032669 0.829448 0.922747 39 1 0 -5.311528 0.675066 -1.482003 40 1 0 -3.017778 0.290122 -2.277192 41 1 0 -0.786062 -0.430454 -1.948922 42 1 0 1.399710 0.358183 -1.772956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7386886 0.1117284 0.1072123 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.4473019144 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 0.004634 -0.000073 0.000249 Ang= 0.53 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) = -1110.13697732 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0089 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 -0.000070713 0.000000053 -0.000098505 2 8 0.000209168 0.000019653 0.000135207 3 6 -0.000345240 -0.000254668 -0.000006744 4 8 0.000161359 0.000165279 -0.000035206 5 6 -0.000003198 -0.000023436 0.000030669 6 6 0.000069396 0.000075548 -0.000135405 7 1 0.000010447 -0.000004372 0.000015944 8 8 -0.000177268 -0.000072911 0.000108172 9 6 0.000072947 -0.000010169 0.000056394 10 6 0.000035081 -0.000098251 -0.000086958 11 6 -0.000022728 0.000030197 0.000107904 12 8 0.000013156 0.000016072 -0.000110764 13 1 -0.000011220 -0.000021656 0.000115676 14 1 0.000005451 -0.000006613 -0.000011804 15 1 0.000007267 0.000017675 -0.000000517 16 8 0.000054156 0.000121802 -0.000029751 17 1 -0.000068378 -0.000129264 0.000054332 18 8 0.000147519 0.000126822 -0.000022718 19 6 -0.000109960 -0.000028168 0.000024544 20 1 0.000020732 0.000019422 -0.000011045 21 1 0.000029475 0.000002902 -0.000034616 22 1 -0.000008493 -0.000018357 0.000009033 23 1 -0.000015716 0.000021062 -0.000026128 24 1 -0.000004434 0.000000279 -0.000001606 25 1 -0.000010542 0.000012445 0.000012984 26 6 -0.000119065 0.000221809 -0.000205262 27 6 0.000132726 -0.000147856 0.000046613 28 6 0.000122624 -0.000316124 -0.000008165 29 6 0.000059320 0.000223869 0.000123841 30 6 -0.000058083 0.000135006 0.000263284 31 6 0.000001064 -0.000005693 -0.000208142 32 1 -0.000025234 0.000001584 -0.000014323 33 1 0.000010757 -0.000014856 0.000000021 34 8 -0.000182741 -0.000072121 -0.000066116 35 6 0.000112073 0.000058369 0.000075961 36 1 -0.000012963 -0.000027409 0.000002643 37 1 -0.000015490 -0.000043112 -0.000054772 38 1 0.000006043 0.000027716 -0.000042807 39 1 -0.000044390 0.000012776 0.000033178 40 1 -0.000010116 0.000000435 -0.000021082 41 1 0.000009600 -0.000007801 0.000007634 42 1 0.000025612 -0.000007938 0.000008401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345240 RMS 0.000093745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259052 RMS 0.000047094 Search for a local minimum. Step number 8 out of a maximum of 243 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 4 5 6 7 8 DE= -1.29D-05 DEPred=-9.61D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.16D-02 DXNew= 1.4270D+00 1.8481D-01 Trust test= 1.34D+00 RLast= 6.16D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00153 0.00647 0.00666 0.00822 0.01120 Eigenvalues --- 0.01213 0.01492 0.01589 0.01598 0.01648 Eigenvalues --- 0.01826 0.01933 0.02258 0.02607 0.02672 Eigenvalues --- 0.02804 0.02809 0.02814 0.02835 0.02839 Eigenvalues --- 0.02846 0.02860 0.03276 0.04021 0.04356 Eigenvalues --- 0.04866 0.04957 0.05118 0.05346 0.05464 Eigenvalues --- 0.05894 0.06214 0.06506 0.06699 0.06754 Eigenvalues --- 0.06829 0.06992 0.07269 0.07639 0.09270 Eigenvalues --- 0.09870 0.10062 0.10122 0.10204 0.10610 Eigenvalues --- 0.10668 0.11320 0.11440 0.12378 0.14241 Eigenvalues --- 0.15064 0.15663 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16012 Eigenvalues --- 0.16045 0.16105 0.16237 0.16967 0.17807 Eigenvalues --- 0.18759 0.19608 0.20232 0.20929 0.22000 Eigenvalues --- 0.23050 0.23453 0.24128 0.24883 0.24963 Eigenvalues --- 0.25143 0.25928 0.28242 0.28424 0.28617 Eigenvalues --- 0.28947 0.30623 0.31585 0.31654 0.31697 Eigenvalues --- 0.31749 0.31780 0.31862 0.31887 0.31921 Eigenvalues --- 0.31980 0.32002 0.32028 0.32062 0.32093 Eigenvalues --- 0.32494 0.33320 0.33324 0.33411 0.33467 Eigenvalues --- 0.37414 0.39280 0.40152 0.40353 0.41093 Eigenvalues --- 0.41791 0.43069 0.43236 0.43427 0.44427 Eigenvalues --- 0.44691 0.50295 0.50320 0.50457 0.54950 Eigenvalues --- 0.56177 0.56572 0.59195 0.59373 0.63926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-7.00808730D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50386 -0.52354 0.14112 -0.13569 -0.10332 RFO-DIIS coefs: 0.11757 Iteration 1 RMS(Cart)= 0.00947796 RMS(Int)= 0.00002688 Iteration 2 RMS(Cart)= 0.00005722 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69469 0.00005 0.00015 -0.00004 0.00011 2.69479 R2 2.89194 0.00005 -0.00020 0.00018 -0.00001 2.89193 R3 2.86851 -0.00004 0.00041 -0.00033 0.00008 2.86859 R4 2.08598 0.00002 -0.00042 0.00032 -0.00010 2.08588 R5 2.70224 -0.00022 -0.00093 -0.00002 -0.00095 2.70129 R6 2.67462 0.00020 0.00100 -0.00006 0.00094 2.67556 R7 2.83979 -0.00007 -0.00002 -0.00026 -0.00028 2.83951 R8 2.08858 0.00001 -0.00022 0.00016 -0.00006 2.08852 R9 2.70236 -0.00003 -0.00037 0.00010 -0.00026 2.70210 R10 2.87977 -0.00000 0.00054 -0.00030 0.00024 2.88002 R11 2.08233 -0.00000 0.00003 -0.00001 0.00003 2.08236 R12 2.06454 0.00000 -0.00010 0.00005 -0.00004 2.06449 R13 2.07139 -0.00000 -0.00006 0.00006 -0.00000 2.07139 R14 2.69859 -0.00010 -0.00053 0.00005 -0.00048 2.69810 R15 2.67690 -0.00011 -0.00062 0.00004 -0.00057 2.67632 R16 2.91585 0.00006 -0.00086 0.00073 -0.00013 2.91572 R17 2.65980 0.00004 0.00098 -0.00036 0.00062 2.66042 R18 2.07332 0.00002 -0.00024 0.00024 -0.00000 2.07331 R19 2.89131 0.00006 -0.00104 0.00079 -0.00025 2.89106 R20 2.08326 -0.00001 -0.00022 0.00013 -0.00009 2.08317 R21 2.67727 0.00000 0.00120 -0.00064 0.00056 2.67783 R22 2.69326 0.00000 0.00018 -0.00010 0.00008 2.69335 R23 2.07728 -0.00001 -0.00030 0.00020 -0.00011 2.07718 R24 1.83453 0.00012 -0.00029 0.00033 0.00004 1.83457 R25 1.83673 0.00015 -0.00038 0.00043 0.00005 1.83678 R26 2.68621 0.00003 -0.00026 0.00029 0.00002 2.68624 R27 2.07959 0.00002 -0.00001 0.00007 0.00006 2.07964 R28 2.06898 -0.00002 -0.00024 0.00002 -0.00022 2.06877 R29 2.06552 -0.00001 -0.00006 0.00004 -0.00002 2.06550 R30 2.63035 0.00025 -0.00014 0.00043 0.00029 2.63064 R31 2.65231 0.00005 -0.00067 0.00043 -0.00024 2.65207 R32 2.64273 0.00009 -0.00057 0.00042 -0.00015 2.64258 R33 2.05542 0.00001 -0.00020 0.00012 -0.00007 2.05534 R34 2.64240 0.00026 -0.00029 0.00054 0.00025 2.64265 R35 2.04818 -0.00001 -0.00008 0.00004 -0.00004 2.04814 R36 2.65539 0.00007 -0.00083 0.00054 -0.00030 2.65509 R37 2.57835 -0.00008 0.00018 -0.00025 -0.00007 2.57828 R38 2.61862 0.00024 0.00004 0.00034 0.00038 2.61900 R39 2.05143 -0.00002 -0.00010 0.00002 -0.00008 2.05135 R40 2.05076 0.00002 -0.00023 0.00018 -0.00004 2.05072 R41 2.68072 -0.00000 -0.00020 0.00010 -0.00011 2.68062 R42 2.07499 0.00003 -0.00021 0.00019 -0.00003 2.07497 R43 2.07516 0.00000 -0.00019 0.00012 -0.00007 2.07509 R44 2.06278 -0.00003 0.00010 -0.00014 -0.00004 2.06274 A1 1.91637 0.00001 0.00025 -0.00011 0.00014 1.91651 A2 1.93077 -0.00001 0.00035 -0.00032 0.00003 1.93080 A3 1.90733 -0.00001 0.00006 -0.00024 -0.00018 1.90715 A4 1.91285 0.00002 0.00025 -0.00011 0.00015 1.91300 A5 1.89893 -0.00001 0.00021 -0.00006 0.00015 1.89908 A6 1.89719 0.00000 -0.00115 0.00085 -0.00029 1.89690 A7 1.92931 0.00001 0.00034 -0.00012 0.00021 1.92953 A8 1.94041 0.00002 0.00013 -0.00018 -0.00005 1.94036 A9 1.89568 0.00001 0.00115 -0.00064 0.00051 1.89619 A10 1.88349 0.00002 0.00009 0.00058 0.00067 1.88416 A11 1.90236 -0.00007 -0.00002 -0.00069 -0.00071 1.90166 A12 1.90182 -0.00000 -0.00102 0.00058 -0.00044 1.90139 A13 1.94040 0.00002 -0.00032 0.00035 0.00003 1.94044 A14 1.97904 -0.00003 -0.00107 0.00049 -0.00058 1.97846 A15 1.88923 -0.00001 -0.00058 0.00026 -0.00033 1.88890 A16 1.93413 0.00001 0.00037 -0.00017 0.00020 1.93433 A17 1.86317 -0.00001 0.00093 -0.00058 0.00035 1.86352 A18 1.92127 -0.00000 -0.00004 0.00011 0.00007 1.92134 A19 1.95807 0.00000 -0.00008 -0.00005 -0.00013 1.95794 A20 1.89754 0.00001 -0.00056 0.00041 -0.00015 1.89739 A21 1.88405 -0.00001 -0.00009 -0.00005 -0.00014 1.88391 A22 1.90671 0.00002 -0.00095 0.00063 -0.00031 1.90640 A23 1.91897 -0.00003 0.00107 -0.00083 0.00025 1.91922 A24 1.89861 -0.00002 -0.00113 0.00048 -0.00065 1.89797 A25 1.92985 0.00003 0.00065 -0.00019 0.00046 1.93031 A26 1.92497 0.00001 0.00038 -0.00001 0.00036 1.92533 A27 1.96464 0.00007 0.00018 0.00020 0.00038 1.96502 A28 1.91992 -0.00005 0.00067 -0.00079 -0.00012 1.91981 A29 1.90928 -0.00003 -0.00105 0.00016 -0.00089 1.90839 A30 1.84194 0.00004 -0.00052 0.00057 0.00006 1.84199 A31 1.94274 0.00009 0.00044 0.00052 0.00096 1.94370 A32 1.91858 -0.00002 0.00023 -0.00004 0.00018 1.91876 A33 1.92878 -0.00004 0.00018 -0.00043 -0.00025 1.92853 A34 1.93262 0.00000 0.00047 -0.00017 0.00030 1.93292 A35 1.87433 -0.00002 -0.00001 -0.00009 -0.00010 1.87423 A36 1.90172 0.00003 0.00015 0.00023 0.00039 1.90210 A37 1.88050 0.00001 -0.00115 0.00089 -0.00026 1.88024 A38 1.94714 -0.00003 0.00067 -0.00073 -0.00006 1.94708 A39 1.92620 0.00000 -0.00016 -0.00012 -0.00028 1.92593 A40 1.88449 -0.00004 -0.00014 -0.00015 -0.00028 1.88421 A41 1.97407 0.00000 0.00052 -0.00042 0.00010 1.97417 A42 1.90958 0.00002 -0.00072 0.00058 -0.00015 1.90943 A43 1.86459 0.00001 -0.00000 0.00002 0.00001 1.86461 A44 1.90002 0.00001 -0.00037 0.00042 0.00005 1.90007 A45 1.92886 -0.00000 0.00068 -0.00043 0.00025 1.92912 A46 1.86377 0.00003 -0.00053 0.00058 0.00005 1.86382 A47 1.84553 -0.00002 -0.00076 0.00029 -0.00047 1.84506 A48 2.01671 -0.00002 -0.00016 0.00024 0.00008 2.01680 A49 1.93928 -0.00001 0.00010 -0.00025 -0.00015 1.93912 A50 1.94563 0.00003 0.00040 0.00000 0.00040 1.94603 A51 1.85693 -0.00001 -0.00035 0.00025 -0.00009 1.85683 A52 1.90884 -0.00002 -0.00009 -0.00014 -0.00023 1.90861 A53 1.89924 0.00000 -0.00013 0.00001 -0.00012 1.89912 A54 1.91277 0.00001 0.00006 0.00013 0.00019 1.91296 A55 2.11014 -0.00005 0.00051 -0.00036 0.00014 2.11028 A56 2.09910 0.00001 -0.00016 0.00008 -0.00008 2.09902 A57 2.07382 0.00003 -0.00029 0.00027 -0.00002 2.07380 A58 2.11688 -0.00000 -0.00006 0.00001 -0.00004 2.11684 A59 2.09008 -0.00002 0.00026 -0.00023 0.00003 2.09012 A60 2.07622 0.00002 -0.00020 0.00021 0.00001 2.07623 A61 2.08338 -0.00007 0.00050 -0.00047 0.00003 2.08341 A62 2.08480 0.00008 -0.00066 0.00068 0.00002 2.08482 A63 2.11500 -0.00001 0.00016 -0.00021 -0.00005 2.11496 A64 2.08931 0.00009 -0.00056 0.00061 0.00005 2.08936 A65 2.17686 -0.00007 0.00012 -0.00036 -0.00024 2.17662 A66 2.01701 -0.00001 0.00044 -0.00025 0.00019 2.01721 A67 2.09772 -0.00005 0.00029 -0.00037 -0.00008 2.09764 A68 2.06682 0.00002 0.00084 -0.00035 0.00049 2.06731 A69 2.11864 0.00004 -0.00113 0.00073 -0.00041 2.11824 A70 2.10525 0.00000 0.00012 -0.00005 0.00007 2.10533 A71 2.08183 -0.00001 0.00072 -0.00038 0.00034 2.08217 A72 2.09608 0.00000 -0.00083 0.00043 -0.00041 2.09568 A73 2.06434 -0.00003 0.00007 -0.00022 -0.00014 2.06420 A74 1.94742 0.00001 0.00023 -0.00012 0.00011 1.94753 A75 1.94752 0.00000 -0.00010 0.00010 -0.00000 1.94752 A76 1.84882 -0.00004 0.00048 -0.00046 0.00002 1.84884 A77 1.90511 -0.00003 0.00031 -0.00037 -0.00006 1.90505 A78 1.90716 0.00002 -0.00046 0.00035 -0.00011 1.90706 A79 1.90657 0.00004 -0.00050 0.00053 0.00003 1.90660 D1 -1.03492 -0.00001 0.00131 -0.00081 0.00050 -1.03442 D2 3.13481 -0.00003 0.00060 -0.00039 0.00021 3.13502 D3 1.04662 -0.00002 0.00176 -0.00110 0.00066 1.04728 D4 1.00595 -0.00002 -0.00057 0.00030 -0.00028 1.00567 D5 -1.05592 0.00000 0.00135 -0.00060 0.00075 -1.05517 D6 3.11252 0.00000 0.00081 -0.00046 0.00035 3.11286 D7 3.13015 -0.00001 0.00020 -0.00025 -0.00005 3.13009 D8 1.06827 0.00001 0.00211 -0.00114 0.00097 1.06924 D9 -1.04647 0.00001 0.00158 -0.00101 0.00057 -1.04591 D10 -1.08074 -0.00001 -0.00092 0.00069 -0.00023 -1.08097 D11 3.14058 0.00001 0.00100 -0.00021 0.00079 3.14137 D12 1.02583 0.00001 0.00046 -0.00007 0.00039 1.02622 D13 3.09990 0.00001 -0.00029 0.00025 -0.00004 3.09986 D14 -1.12387 0.00000 -0.00008 -0.00007 -0.00015 -1.12402 D15 1.03449 0.00001 0.00063 -0.00049 0.00015 1.03463 D16 0.98437 -0.00000 -0.00100 0.00067 -0.00033 0.98404 D17 3.04379 -0.00001 -0.00079 0.00035 -0.00044 3.04335 D18 -1.08104 -0.00000 -0.00008 -0.00007 -0.00015 -1.08119 D19 -1.08901 -0.00000 -0.00073 0.00030 -0.00043 -1.08944 D20 0.97041 -0.00001 -0.00051 -0.00002 -0.00054 0.96987 D21 3.12877 0.00000 0.00020 -0.00044 -0.00024 3.12852 D22 1.03595 0.00001 -0.00031 0.00025 -0.00006 1.03589 D23 3.12903 -0.00006 0.00048 -0.00112 -0.00064 3.12839 D24 -1.04874 -0.00002 0.00080 -0.00072 0.00008 -1.04866 D25 -1.04254 -0.00002 -0.00152 0.00062 -0.00090 -1.04344 D26 -3.13165 -0.00000 -0.00301 0.00196 -0.00104 -3.13269 D27 1.03118 0.00002 -0.00198 0.00160 -0.00038 1.03080 D28 1.94811 0.00006 0.01103 0.00324 0.01428 1.96239 D29 -1.17665 0.00005 0.00778 0.00382 0.01159 -1.16506 D30 -2.21846 0.00005 0.01188 0.00222 0.01409 -2.20437 D31 0.93996 0.00004 0.00862 0.00279 0.01141 0.95137 D32 -0.12175 0.00001 0.01040 0.00272 0.01312 -0.10863 D33 3.03667 -0.00000 0.00714 0.00329 0.01043 3.04711 D34 1.01078 -0.00001 0.00202 -0.00088 0.00113 1.01191 D35 -1.09765 -0.00001 0.00222 -0.00108 0.00114 -1.09652 D36 3.12200 -0.00002 0.00213 -0.00113 0.00100 3.12300 D37 -0.96753 -0.00002 -0.00145 0.00065 -0.00080 -0.96833 D38 1.09953 -0.00001 -0.00325 0.00164 -0.00160 1.09792 D39 -3.06728 0.00000 -0.00310 0.00181 -0.00129 -3.06857 D40 1.14887 -0.00001 -0.00138 0.00067 -0.00072 1.14816 D41 -3.06726 -0.00000 -0.00318 0.00166 -0.00152 -3.06878 D42 -0.95088 0.00001 -0.00303 0.00183 -0.00120 -0.95208 D43 -3.01881 -0.00000 -0.00217 0.00123 -0.00094 -3.01975 D44 -0.95175 0.00000 -0.00397 0.00222 -0.00175 -0.95350 D45 1.16462 0.00002 -0.00382 0.00239 -0.00143 1.16319 D46 1.08618 0.00003 -0.00206 0.00151 -0.00055 1.08563 D47 -3.11827 0.00002 -0.00108 0.00080 -0.00028 -3.11855 D48 -1.01757 0.00002 -0.00182 0.00127 -0.00055 -1.01813 D49 -1.04724 -0.00004 0.00149 -0.00111 0.00038 -1.04686 D50 1.09183 0.00003 0.00179 -0.00087 0.00092 1.09275 D51 -3.11601 -0.00001 0.00117 -0.00097 0.00020 -3.11581 D52 0.98349 0.00000 0.00001 0.00009 0.00010 0.98359 D53 -1.06534 -0.00001 0.00115 -0.00084 0.00031 -1.06503 D54 3.13133 -0.00002 0.00126 -0.00078 0.00048 3.13180 D55 -1.13571 0.00000 0.00059 0.00007 0.00066 -1.13505 D56 3.09865 -0.00000 0.00172 -0.00085 0.00087 3.09952 D57 1.01213 -0.00001 0.00183 -0.00079 0.00104 1.01317 D58 3.00449 0.00001 -0.00009 0.00030 0.00020 3.00469 D59 0.95566 -0.00000 0.00104 -0.00063 0.00041 0.95607 D60 -1.13086 -0.00001 0.00115 -0.00057 0.00058 -1.13028 D61 2.43388 0.00002 0.00820 -0.00214 0.00607 2.43995 D62 -1.72391 0.00001 0.00864 -0.00268 0.00595 -1.71796 D63 0.41320 0.00002 0.00934 -0.00268 0.00666 0.41987 D64 -0.95814 -0.00001 0.00012 -0.00024 -0.00012 -0.95825 D65 -3.08658 0.00001 -0.00042 0.00033 -0.00008 -3.08666 D66 1.11338 0.00000 -0.00102 0.00060 -0.00042 1.11296 D67 1.08691 -0.00002 -0.00031 0.00009 -0.00022 1.08669 D68 -1.04153 -0.00000 -0.00085 0.00066 -0.00019 -1.04172 D69 -3.12477 -0.00001 -0.00146 0.00093 -0.00053 -3.12529 D70 -3.07944 -0.00002 -0.00086 0.00008 -0.00078 -3.08022 D71 1.07530 -0.00001 -0.00140 0.00065 -0.00075 1.07456 D72 -1.00793 -0.00001 -0.00200 0.00092 -0.00108 -1.00901 D73 -2.93254 -0.00002 -0.00075 -0.00061 -0.00135 -2.93389 D74 -0.79342 -0.00002 0.00038 -0.00114 -0.00075 -0.79417 D75 1.29664 -0.00002 -0.00073 -0.00057 -0.00131 1.29533 D76 1.03707 0.00002 -0.00101 0.00060 -0.00041 1.03666 D77 3.10806 -0.00002 -0.00089 0.00019 -0.00069 3.10737 D78 -1.11065 -0.00000 -0.00096 0.00047 -0.00049 -1.11113 D79 -0.95694 -0.00005 0.00066 -0.00223 -0.00157 -0.95851 D80 1.17711 -0.00006 0.00090 -0.00259 -0.00169 1.17542 D81 -3.02160 -0.00004 0.00098 -0.00227 -0.00129 -3.02289 D82 -3.12478 -0.00002 -0.00395 0.00101 -0.00294 -3.12771 D83 0.01849 -0.00002 -0.00473 0.00124 -0.00349 0.01500 D84 0.00023 -0.00000 -0.00074 0.00045 -0.00029 -0.00007 D85 -3.13969 -0.00001 -0.00152 0.00067 -0.00085 -3.14054 D86 3.12522 0.00002 0.00389 -0.00098 0.00290 3.12812 D87 -0.02307 0.00002 0.00558 -0.00156 0.00401 -0.01905 D88 0.00011 0.00000 0.00068 -0.00041 0.00027 0.00038 D89 3.13500 0.00001 0.00238 -0.00099 0.00139 3.13639 D90 0.00038 -0.00000 -0.00043 0.00007 -0.00036 0.00002 D91 -3.13759 -0.00002 -0.00063 -0.00018 -0.00082 -3.13840 D92 3.14031 0.00000 0.00035 -0.00016 0.00019 3.14050 D93 0.00234 -0.00001 0.00014 -0.00041 -0.00027 0.00208 D94 -0.00131 0.00001 0.00165 -0.00062 0.00103 -0.00028 D95 -3.14025 -0.00000 0.00062 -0.00023 0.00039 -3.13986 D96 3.13659 0.00002 0.00186 -0.00036 0.00150 3.13809 D97 -0.00235 0.00001 0.00083 0.00002 0.00085 -0.00150 D98 0.00165 -0.00001 -0.00171 0.00065 -0.00106 0.00059 D99 -3.13885 -0.00000 -0.00175 0.00079 -0.00096 -3.13981 D100 3.14083 0.00000 -0.00077 0.00030 -0.00047 3.14035 D101 0.00033 0.00001 -0.00081 0.00044 -0.00037 -0.00004 D102 -0.01281 0.00007 0.00023 0.00226 0.00249 -0.01032 D103 3.13134 0.00006 -0.00076 0.00263 0.00187 3.13321 D104 -0.00105 0.00000 0.00053 -0.00013 0.00040 -0.00064 D105 -3.13589 -0.00000 -0.00118 0.00045 -0.00072 -3.13661 D106 3.13942 -0.00000 0.00058 -0.00028 0.00030 3.13971 D107 0.00457 -0.00001 -0.00114 0.00031 -0.00083 0.00375 D108 -1.05411 -0.00005 -0.00050 -0.00241 -0.00291 -1.05702 D109 1.08230 -0.00008 -0.00001 -0.00290 -0.00291 1.07939 D110 -3.12783 -0.00005 -0.00036 -0.00249 -0.00286 -3.13069 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.055310 0.001800 NO RMS Displacement 0.009481 0.001200 NO Predicted change in Energy=-3.339239D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011530 0.010948 -0.004373 2 8 0 -0.010015 -0.018049 1.421355 3 6 0 1.328454 -0.065827 1.920928 4 8 0 2.074752 1.058416 1.492283 5 6 0 2.170366 1.166492 0.069694 6 6 0 0.758172 1.237700 -0.498929 7 1 0 0.272025 2.144980 -0.122081 8 8 0 0.791394 1.249528 -1.926269 9 6 0 -0.500038 1.345313 -2.499670 10 6 0 -1.361986 0.142590 -2.062474 11 6 0 -1.432451 0.052368 -0.536878 12 8 0 -2.180490 -1.120533 -0.226877 13 1 0 -2.198018 -1.194303 0.740972 14 1 0 -1.941070 0.947161 -0.151023 15 1 0 -0.864730 -0.769980 -2.430120 16 8 0 -2.651443 0.266579 -2.636881 17 1 0 -3.204702 -0.393847 -2.186886 18 8 0 -1.090374 2.565093 -2.118056 19 6 0 -1.826093 3.234458 -3.133596 20 1 0 -1.207618 3.396836 -4.029263 21 1 0 -2.726414 2.676648 -3.410608 22 1 0 -2.109219 4.205756 -2.719955 23 1 0 -0.342465 1.317760 -3.585095 24 1 0 2.705684 0.301458 -0.353885 25 1 0 2.745463 2.071426 -0.139765 26 6 0 1.280561 -0.076173 3.422730 27 6 0 1.677014 -1.199447 4.143116 28 6 0 1.620165 -1.223541 5.540147 29 6 0 1.156027 -0.097434 6.227214 30 6 0 0.754203 1.040609 5.507867 31 6 0 0.816530 1.047812 4.123372 32 1 0 0.510075 1.929454 3.569803 33 1 0 0.398943 1.903824 6.061966 34 8 0 1.057152 -0.001565 7.584611 35 6 0 1.438124 -1.121948 8.366790 36 1 0 0.827906 -2.004285 8.132745 37 1 0 2.498672 -1.370122 8.227350 38 1 0 1.269918 -0.833035 9.405893 39 1 0 1.939134 -2.112876 6.071211 40 1 0 2.040057 -2.078585 3.615593 41 1 0 1.805352 -0.983135 1.530317 42 1 0 0.483418 -0.898125 -0.387767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426024 0.000000 3 C 2.346963 1.429460 0.000000 4 O 2.773038 2.347351 1.415846 0.000000 5 C 2.470109 2.825630 2.377918 1.429889 0.000000 6 C 1.530343 2.419609 2.807154 2.393836 1.524038 7 H 2.156004 2.672160 3.190235 2.652662 2.144275 8 O 2.423314 3.668187 4.101160 3.656505 2.427411 9 C 2.871529 4.180110 4.987623 4.758943 3.710076 10 C 2.465125 3.740415 4.811383 5.028539 4.251121 11 C 1.517990 2.421356 3.698294 4.174937 3.819619 12 O 2.456449 2.939915 4.247135 5.080395 4.924265 13 H 2.605551 2.575626 3.886098 4.888330 5.010663 14 H 2.149680 2.670764 4.001114 4.340467 4.123194 15 H 2.687387 4.016192 4.923160 5.231523 4.383012 16 O 3.736922 4.850509 6.060008 6.325655 5.602252 17 H 3.888903 4.833907 6.126274 6.596816 6.034746 18 O 3.486433 4.513007 5.393131 5.032161 4.168304 19 C 4.845172 5.884260 6.811113 6.430435 5.523516 20 H 5.393941 6.542548 7.336652 6.835907 5.760786 21 H 5.106760 6.163448 7.237984 7.050405 6.194476 22 H 5.419511 6.276754 7.183440 6.719695 5.944250 23 H 3.826074 5.192249 5.917987 5.629383 4.437869 24 H 2.754960 3.260150 2.684480 2.092700 1.101938 25 H 3.444548 3.794161 3.289714 2.034606 1.092481 26 C 3.663622 2.382114 1.502601 2.375849 3.684945 27 C 4.638739 3.413172 2.518870 3.504719 4.736437 28 C 5.909999 4.590767 3.811055 4.668960 5.995068 29 C 6.340948 4.945932 4.309853 4.959801 6.367217 30 C 5.659624 4.290031 3.797381 4.227184 5.620952 31 C 4.335787 3.019955 2.520520 2.916481 4.275425 32 H 4.089923 2.946029 2.714716 2.742811 3.948347 33 H 6.368041 5.039456 4.678858 4.940147 6.291973 34 O 7.663871 6.254985 5.670541 6.267019 7.686194 35 C 8.570958 7.180165 6.532730 7.240038 8.637995 36 H 8.424875 7.049114 6.526473 7.418255 8.767487 37 H 8.716062 7.378562 6.545346 7.172073 8.549243 38 H 9.534544 8.127440 7.524409 8.176220 9.590283 39 H 6.725210 5.459729 4.667782 5.571541 6.842948 40 H 4.656105 3.641879 2.725704 3.788196 4.808421 41 H 2.577699 2.058839 1.105198 2.059600 2.624415 42 H 1.103801 2.071456 2.595549 3.145629 2.705126 6 7 8 9 10 6 C 0.000000 7 H 1.096135 0.000000 8 O 1.427775 2.080066 0.000000 9 C 2.365933 2.624591 1.416249 0.000000 10 C 2.852895 3.231824 2.425059 1.542931 0.000000 11 C 2.491041 2.730627 2.882549 2.528567 1.529885 12 O 3.777699 4.085265 4.163798 3.750987 2.373783 13 H 4.023810 4.242261 4.692874 4.453599 3.216448 14 H 2.737035 2.516624 3.272504 2.784105 2.153211 15 H 3.223987 3.887962 2.659892 2.147627 1.102367 16 O 4.139975 4.289437 3.650244 2.410609 1.417044 17 H 4.606030 4.774588 4.328670 3.230746 1.923238 18 O 2.792967 2.452864 2.304029 1.407832 2.438316 19 C 4.196062 3.828613 3.499832 2.393565 3.304896 20 H 4.581425 4.361485 3.609649 2.655008 3.805549 21 H 4.763485 4.481932 4.076139 2.749366 3.178141 22 H 4.686602 4.082409 4.216963 3.289395 4.183294 23 H 3.277534 3.613081 2.010471 1.097149 2.176883 24 H 2.165731 3.061863 2.652496 3.996333 4.414800 25 H 2.184817 2.474595 2.772274 4.077949 4.928323 26 C 4.168761 4.303064 5.532500 6.345548 6.092486 27 C 5.322832 5.599205 6.604486 7.439218 7.038887 28 C 6.578083 6.724972 7.908875 8.702467 8.280060 29 C 6.868907 6.791424 8.272035 8.999032 8.667003 30 C 6.010030 5.757469 7.437164 8.110895 7.911686 31 C 4.626568 4.418612 6.053055 6.759182 6.620427 32 H 4.134568 3.705823 5.545110 6.180619 6.198390 33 H 6.604401 6.190049 8.024589 8.626802 8.497609 34 O 8.183446 8.038481 9.596494 10.292310 9.946822 35 C 9.199525 9.170254 10.582497 11.310341 10.872407 36 H 9.220691 9.255678 10.572247 11.226375 10.646465 37 H 9.272433 9.328821 10.624186 11.464502 11.093848 38 H 10.131897 10.032281 11.531867 12.231941 11.806872 39 H 7.469122 7.698407 8.751158 9.558694 9.063188 40 H 5.437855 5.910554 6.583899 7.454636 6.981975 41 H 3.185362 3.855725 4.238028 5.193966 4.920105 42 H 2.156292 3.061987 2.659746 3.234244 2.700602 11 12 13 14 15 11 C 0.000000 12 O 1.425258 0.000000 13 H 1.942467 0.970814 0.000000 14 H 1.099196 2.082890 2.333997 0.000000 15 H 2.140778 2.590057 3.466054 3.049814 0.000000 16 O 2.437589 2.820283 3.708053 2.673445 2.075946 17 H 2.462215 2.327814 3.197889 2.745870 2.382459 18 O 2.988466 4.283544 4.851182 2.685257 3.357233 19 C 4.125965 5.247909 5.896144 3.760410 4.177873 20 H 4.840740 5.984249 6.694369 4.645385 4.476291 21 H 4.101160 4.985255 5.700797 3.772637 4.038127 22 H 4.740724 5.881315 6.414556 4.152846 5.137188 23 H 3.475761 4.538858 5.335577 3.806012 2.442414 24 H 4.149662 5.090470 5.242356 4.695786 4.266918 25 H 4.657174 5.870367 5.989882 4.819512 5.133499 26 C 4.801610 5.137041 4.532389 4.919129 6.272121 27 C 5.756575 5.829528 5.156596 6.011496 7.060618 28 C 6.919295 6.907543 6.132818 7.055761 8.360955 29 C 7.244005 7.337191 6.523159 7.166945 8.915449 30 C 6.503617 6.794869 6.036036 6.268674 8.301254 31 C 5.269417 5.710387 5.055216 5.087725 7.005659 32 H 4.915454 5.563842 5.009382 4.562626 6.721318 33 H 7.094127 7.439742 6.682483 6.707615 8.992309 34 O 8.494682 8.529581 7.671646 8.350416 10.226384 35 C 9.428390 9.324456 8.448661 9.394324 11.045374 36 H 9.192465 8.928312 8.028114 9.219495 10.768596 37 H 9.710247 9.665961 8.839438 9.761058 11.191707 38 H 10.341443 10.236124 9.340126 10.237880 12.027132 39 H 7.728048 7.590913 6.809645 7.945817 9.051942 40 H 5.817413 5.787526 5.196795 6.260344 6.833805 41 H 3.978559 4.358158 4.085905 4.537469 4.781196 42 H 2.143881 2.678013 2.924358 3.056021 2.450537 16 17 18 19 20 16 O 0.000000 17 H 0.971985 0.000000 18 O 2.826532 3.637368 0.000000 19 C 3.120293 3.995174 1.421497 0.000000 20 H 3.717777 4.663901 2.087644 1.100499 0.000000 21 H 2.532332 3.339790 2.088005 1.094744 1.791130 22 H 3.977187 4.758213 2.022894 1.093013 1.783682 23 H 2.708407 3.616212 2.065772 2.465509 2.295285 24 H 5.823409 6.227038 4.758824 6.071761 6.197072 25 H 6.214472 6.758161 4.344076 5.587021 5.701908 26 C 7.231668 7.189318 6.580116 7.974772 8.589821 27 C 8.176376 8.034243 7.812328 9.213132 9.809928 28 C 9.345099 9.147391 8.963751 10.343319 10.996265 29 C 9.654094 9.481609 9.043169 10.373973 11.090179 30 C 8.861968 8.771535 7.992573 9.281475 10.017854 31 C 7.637944 7.620239 6.700287 8.026734 8.722416 32 H 7.161234 7.234415 5.942828 7.217774 7.927766 33 H 9.362445 9.290270 8.340749 9.554042 10.326811 34 O 10.876786 10.667681 10.263593 11.561353 12.310986 35 C 11.820886 11.552750 11.398227 12.723689 13.456653 36 H 11.543290 11.195992 11.385866 12.705061 13.462166 37 H 12.134001 11.913769 11.635918 12.999109 13.663273 38 H 12.712774 12.434132 12.244168 13.541365 14.301518 39 H 10.127491 9.879791 9.905827 11.291563 11.928057 40 H 8.161091 8.000913 8.014866 9.419506 9.948440 41 H 6.228189 6.266218 5.855406 7.261374 7.692272 42 H 4.030186 4.134411 4.179067 5.472810 5.879352 21 22 23 24 25 21 H 0.000000 22 H 1.787764 0.000000 23 H 2.749589 3.494339 0.000000 24 H 6.670291 6.635143 4.556841 0.000000 25 H 6.403605 5.897516 4.687602 1.783316 0.000000 26 C 8.386203 8.219374 7.327133 4.054183 4.410158 27 C 9.564154 9.521214 8.374955 4.851174 5.493929 28 C 10.687387 10.564793 9.673684 6.184140 6.662169 29 C 10.754372 10.451369 10.026448 6.772844 6.911489 30 C 9.712391 9.269002 9.163048 6.222119 6.076467 31 C 8.483302 8.084785 7.799782 4.916480 4.789875 32 H 7.730414 7.183544 7.231428 4.781882 4.333360 33 H 10.004738 9.418700 9.693242 7.003697 6.632926 34 O 11.932437 11.572015 11.334102 8.113519 8.173963 35 C 13.056793 12.801719 12.327621 8.926532 9.179774 36 H 12.953507 12.844159 12.235748 8.992518 9.419282 37 H 13.383570 13.121226 12.443095 8.744977 9.050622 38 H 13.876284 13.558915 13.266177 9.929842 10.086263 39 H 11.602232 11.558498 10.498534 6.906408 7.532249 40 H 9.731341 9.841169 8.310324 4.675940 5.641179 41 H 7.638302 7.766161 6.006219 2.451732 3.606012 42 H 5.676231 6.181461 3.976824 2.525592 3.741201 26 27 28 29 30 26 C 0.000000 27 C 1.392075 0.000000 28 C 2.432126 1.398395 0.000000 29 C 2.807329 2.414400 1.398429 0.000000 30 C 2.423232 2.780643 2.424316 1.405014 0.000000 31 C 1.403413 2.406449 2.795018 2.419298 1.385917 32 H 2.153560 3.388282 3.880198 3.404022 2.146099 33 H 3.415144 3.865973 3.397660 2.146047 1.085530 34 O 4.168540 3.696355 2.447456 1.364365 2.343239 35 C 5.055908 4.231135 2.834321 2.388931 3.649362 36 H 5.109477 4.157631 2.821135 2.715657 4.020796 37 H 5.122740 4.169559 2.830958 2.724513 4.031176 38 H 6.030853 5.291201 3.901174 3.264671 4.355584 39 H 3.405338 2.149561 1.083830 2.167856 3.415536 40 H 2.150275 1.087641 2.147397 3.395149 3.868267 41 H 2.163149 2.624877 4.021297 4.823581 4.584906 42 H 3.978810 4.695143 6.044688 6.697125 6.212127 31 32 33 34 35 31 C 0.000000 32 H 1.085194 0.000000 33 H 2.159927 2.494772 0.000000 34 O 3.624813 4.488520 2.526300 0.000000 35 C 4.806334 5.760505 3.943020 1.418521 0.000000 36 H 5.038899 6.032890 4.443586 2.088993 1.098026 37 H 5.051598 6.044375 4.451569 2.089029 1.098088 38 H 5.625671 6.501435 4.408043 2.013375 1.091557 39 H 3.878694 4.963838 4.301878 2.743338 2.550026 40 H 3.395470 4.290375 4.953542 4.586198 4.883785 41 H 3.438961 3.784233 5.554130 6.178815 6.847737 42 H 4.924227 4.863977 7.032575 8.043121 8.809304 36 37 38 39 40 36 H 0.000000 37 H 1.789573 0.000000 38 H 1.785527 1.785290 0.000000 39 H 2.344470 2.348127 3.633998 0.000000 40 H 4.677552 4.688342 5.972610 2.457930 0.000000 41 H 6.752052 6.743938 7.895183 4.681232 2.367166 42 H 8.598918 8.860263 9.825405 6.731503 4.454605 41 42 41 H 0.000000 42 H 2.331047 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346291 0.258695 -0.675842 2 8 0 -0.003947 0.439328 -0.254211 3 6 0 -0.851569 -0.546058 -0.849112 4 8 0 -0.440589 -1.854283 -0.496603 5 6 0 0.894910 -2.158812 -0.906831 6 6 0 1.832299 -1.136186 -0.275776 7 1 0 1.781339 -1.237294 0.814495 8 8 0 3.171284 -1.334706 -0.729927 9 6 0 4.084645 -0.423742 -0.145397 10 6 0 3.682581 1.024201 -0.495316 11 6 0 2.246411 1.310004 -0.052283 12 8 0 1.938617 2.634535 -0.479180 13 1 0 1.016924 2.803826 -0.225601 14 1 0 2.190777 1.235269 1.042957 15 1 0 3.720817 1.120593 -1.592795 16 8 0 4.601661 1.916876 0.110026 17 1 0 4.204894 2.800210 0.026053 18 8 0 4.116659 -0.624755 1.247643 19 6 0 5.402348 -0.547088 1.848995 20 1 0 6.107640 -1.241129 1.367362 21 1 0 5.805734 0.469617 1.803649 22 1 0 5.273000 -0.844092 2.892899 23 1 0 5.059663 -0.659100 -0.590013 24 1 0 0.984387 -2.127312 -2.004679 25 1 0 1.104921 -3.175665 -0.567097 26 6 0 -2.256458 -0.328061 -0.362723 27 6 0 -3.256161 0.098721 -1.232394 28 6 0 -4.562388 0.319865 -0.784763 29 6 0 -4.870693 0.108262 0.562744 30 6 0 -3.867714 -0.322789 1.447216 31 6 0 -2.577992 -0.536932 0.987297 32 1 0 -1.805809 -0.874311 1.671078 33 1 0 -4.130051 -0.482242 2.488432 34 8 0 -6.105413 0.287886 1.114735 35 6 0 -7.158587 0.732500 0.274886 36 1 0 -6.936506 1.712907 -0.166863 37 1 0 -7.365087 0.013580 -0.529047 38 1 0 -8.037782 0.817256 0.916238 39 1 0 -5.318236 0.649153 -1.488290 40 1 0 -3.024019 0.264384 -2.281979 41 1 0 -0.786980 -0.433238 -1.946637 42 1 0 1.400669 0.353057 -1.774257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7398828 0.1116581 0.1071922 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.4431266435 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002531 -0.000051 0.000128 Ang= 0.29 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) = -1110.13698160 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0089 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 -0.000114560 -0.000063724 -0.000103503 2 8 0.000083057 0.000026091 0.000066002 3 6 -0.000151637 -0.000103319 0.000015474 4 8 0.000094062 0.000012443 -0.000005008 5 6 -0.000046213 -0.000013425 -0.000087018 6 6 0.000093837 0.000104456 0.000070721 7 1 -0.000009557 0.000017005 -0.000029215 8 8 -0.000030945 -0.000139734 0.000051502 9 6 0.000021503 0.000221292 0.000072179 10 6 -0.000145747 -0.000109408 -0.000204177 11 6 0.000021502 0.000056539 0.000157922 12 8 0.000045747 0.000057440 -0.000096131 13 1 -0.000014807 -0.000017869 0.000095417 14 1 -0.000042329 0.000002720 0.000009788 15 1 0.000027044 0.000009858 -0.000037101 16 8 0.000192825 0.000090461 0.000065010 17 1 -0.000087960 -0.000104766 0.000040196 18 8 0.000097823 -0.000066163 -0.000021696 19 6 -0.000041499 0.000008665 -0.000026163 20 1 0.000025640 0.000016689 -0.000011169 21 1 -0.000011023 -0.000025578 -0.000020270 22 1 -0.000011200 -0.000013145 0.000017762 23 1 -0.000044813 0.000008337 -0.000051887 24 1 -0.000001430 -0.000005781 0.000003050 25 1 -0.000004687 0.000040043 0.000028432 26 6 -0.000027141 0.000083287 -0.000120220 27 6 0.000054582 -0.000059211 -0.000004669 28 6 0.000096944 -0.000242684 0.000023084 29 6 0.000064872 0.000078564 0.000122544 30 6 -0.000058319 0.000188517 0.000031308 31 6 -0.000069524 0.000019594 -0.000012776 32 1 0.000012675 0.000019525 -0.000051122 33 1 0.000017171 -0.000013087 0.000048382 34 8 -0.000177408 -0.000045500 -0.000059451 35 6 0.000101282 0.000045018 0.000116615 36 1 -0.000023504 -0.000036355 -0.000010866 37 1 0.000006018 -0.000040355 -0.000049910 38 1 0.000000749 0.000032449 -0.000028436 39 1 -0.000021782 0.000012050 0.000036004 40 1 0.000022017 -0.000004693 -0.000037328 41 1 -0.000004274 -0.000022454 -0.000005732 42 1 0.000061009 -0.000023793 0.000002457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242684 RMS 0.000073406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196269 RMS 0.000038924 Search for a local minimum. Step number 9 out of a maximum of 243 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 4 5 6 7 8 9 DE= -4.28D-06 DEPred=-3.34D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 1.4270D+00 1.0448D-01 Trust test= 1.28D+00 RLast= 3.48D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.00500 0.00651 0.00714 0.01134 Eigenvalues --- 0.01218 0.01491 0.01588 0.01598 0.01651 Eigenvalues --- 0.01841 0.01920 0.02270 0.02658 0.02768 Eigenvalues --- 0.02803 0.02810 0.02823 0.02835 0.02842 Eigenvalues --- 0.02847 0.02862 0.03314 0.04019 0.04355 Eigenvalues --- 0.04870 0.05033 0.05117 0.05369 0.05504 Eigenvalues --- 0.05899 0.06224 0.06516 0.06711 0.06784 Eigenvalues --- 0.06842 0.07017 0.07268 0.07746 0.09338 Eigenvalues --- 0.09878 0.10055 0.10122 0.10261 0.10623 Eigenvalues --- 0.10664 0.11317 0.11449 0.12383 0.14343 Eigenvalues --- 0.15077 0.15919 0.15972 0.15992 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16028 Eigenvalues --- 0.16100 0.16115 0.16278 0.17152 0.17834 Eigenvalues --- 0.19089 0.19611 0.20252 0.20955 0.22008 Eigenvalues --- 0.22990 0.23457 0.24062 0.24855 0.24970 Eigenvalues --- 0.25153 0.26231 0.28225 0.28501 0.28648 Eigenvalues --- 0.29099 0.30772 0.31595 0.31653 0.31696 Eigenvalues --- 0.31751 0.31781 0.31865 0.31894 0.31924 Eigenvalues --- 0.31978 0.31994 0.32033 0.32063 0.32115 Eigenvalues --- 0.32678 0.33317 0.33328 0.33415 0.33656 Eigenvalues --- 0.38199 0.39534 0.40155 0.40609 0.41104 Eigenvalues --- 0.42067 0.43058 0.43261 0.43447 0.44439 Eigenvalues --- 0.46084 0.50263 0.50324 0.50592 0.55324 Eigenvalues --- 0.56258 0.56723 0.59218 0.59373 0.61346 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-6.09008491D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.82034 -2.00000 -0.11023 0.41339 -0.08150 RFO-DIIS coefs: -0.05759 0.01559 Iteration 1 RMS(Cart)= 0.01749951 RMS(Int)= 0.00010615 Iteration 2 RMS(Cart)= 0.00019306 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69479 0.00005 0.00021 0.00009 0.00031 2.69510 R2 2.89193 0.00005 0.00021 -0.00007 0.00014 2.89207 R3 2.86859 -0.00004 -0.00017 0.00004 -0.00013 2.86846 R4 2.08588 0.00005 0.00006 -0.00001 0.00004 2.08592 R5 2.70129 -0.00008 -0.00089 -0.00036 -0.00125 2.70004 R6 2.67556 0.00008 0.00088 0.00044 0.00133 2.67689 R7 2.83951 0.00000 -0.00044 0.00040 -0.00004 2.83947 R8 2.08852 0.00002 0.00007 -0.00009 -0.00003 2.08849 R9 2.70210 0.00002 -0.00007 0.00002 -0.00006 2.70204 R10 2.88002 -0.00004 -0.00000 0.00000 -0.00000 2.88001 R11 2.08236 0.00000 0.00002 0.00002 0.00004 2.08240 R12 2.06449 0.00003 0.00008 -0.00002 0.00006 2.06455 R13 2.07139 0.00001 -0.00001 0.00003 0.00002 2.07141 R14 2.69810 0.00000 -0.00038 -0.00002 -0.00040 2.69770 R15 2.67632 0.00003 -0.00044 0.00003 -0.00040 2.67592 R16 2.91572 0.00007 0.00040 -0.00023 0.00017 2.91589 R17 2.66042 -0.00011 0.00016 -0.00012 0.00004 2.66046 R18 2.07331 0.00004 0.00020 -0.00005 0.00015 2.07346 R19 2.89106 0.00012 0.00039 0.00005 0.00044 2.89150 R20 2.08317 0.00002 -0.00006 0.00004 -0.00002 2.08315 R21 2.67783 -0.00014 -0.00004 0.00006 0.00002 2.67784 R22 2.69335 -0.00005 -0.00001 -0.00010 -0.00011 2.69324 R23 2.07718 0.00003 -0.00007 0.00009 0.00002 2.07720 R24 1.83457 0.00010 0.00024 -0.00005 0.00019 1.83476 R25 1.83678 0.00014 0.00035 -0.00005 0.00030 1.83709 R26 2.68624 0.00004 0.00012 0.00005 0.00017 2.68641 R27 2.07964 0.00003 0.00019 -0.00004 0.00014 2.07978 R28 2.06877 0.00003 -0.00002 -0.00005 -0.00008 2.06869 R29 2.06550 -0.00000 -0.00002 -0.00005 -0.00007 2.06543 R30 2.63064 0.00015 0.00057 -0.00005 0.00052 2.63116 R31 2.65207 0.00010 0.00000 -0.00008 -0.00007 2.65199 R32 2.64258 0.00011 0.00013 -0.00007 0.00006 2.64264 R33 2.05534 0.00003 0.00007 -0.00005 0.00002 2.05536 R34 2.64265 0.00020 0.00064 0.00004 0.00068 2.64333 R35 2.04814 0.00000 0.00001 -0.00011 -0.00010 2.04804 R36 2.65509 0.00015 0.00012 -0.00006 0.00006 2.65515 R37 2.57828 -0.00003 -0.00029 0.00028 -0.00001 2.57827 R38 2.61900 0.00012 0.00051 -0.00004 0.00047 2.61947 R39 2.05135 0.00001 -0.00003 -0.00001 -0.00005 2.05131 R40 2.05072 0.00004 0.00013 -0.00004 0.00008 2.05080 R41 2.68062 0.00004 -0.00003 0.00011 0.00008 2.68070 R42 2.07497 0.00004 0.00020 -0.00006 0.00014 2.07510 R43 2.07509 0.00002 0.00007 -0.00009 -0.00003 2.07506 R44 2.06274 -0.00002 -0.00012 0.00003 -0.00010 2.06265 A1 1.91651 -0.00000 0.00013 0.00001 0.00015 1.91665 A2 1.93080 -0.00001 -0.00004 0.00001 -0.00004 1.93076 A3 1.90715 -0.00000 -0.00021 -0.00010 -0.00031 1.90684 A4 1.91300 0.00001 0.00015 -0.00006 0.00008 1.91308 A5 1.89908 -0.00002 -0.00023 0.00007 -0.00016 1.89892 A6 1.89690 0.00002 0.00020 0.00007 0.00027 1.89718 A7 1.92953 0.00001 0.00010 0.00037 0.00048 1.93000 A8 1.94036 -0.00001 0.00004 -0.00008 -0.00004 1.94032 A9 1.89619 0.00001 0.00001 0.00063 0.00065 1.89684 A10 1.88416 0.00001 0.00095 -0.00023 0.00072 1.88488 A11 1.90166 -0.00002 -0.00102 0.00020 -0.00083 1.90083 A12 1.90139 -0.00001 -0.00012 -0.00059 -0.00071 1.90068 A13 1.94044 0.00002 0.00016 0.00007 0.00023 1.94067 A14 1.97846 0.00001 0.00004 0.00013 0.00017 1.97863 A15 1.88890 -0.00000 -0.00000 -0.00011 -0.00011 1.88879 A16 1.93433 -0.00000 0.00014 0.00012 0.00026 1.93459 A17 1.86352 -0.00001 -0.00027 0.00022 -0.00005 1.86347 A18 1.92134 0.00000 0.00006 -0.00005 0.00001 1.92135 A19 1.95794 0.00000 -0.00011 -0.00005 -0.00017 1.95778 A20 1.89739 0.00001 0.00018 -0.00011 0.00006 1.89745 A21 1.88391 -0.00001 -0.00010 -0.00002 -0.00011 1.88380 A22 1.90640 0.00002 0.00010 0.00006 0.00017 1.90657 A23 1.91922 -0.00002 -0.00046 -0.00003 -0.00049 1.91872 A24 1.89797 0.00001 -0.00011 0.00004 -0.00007 1.89789 A25 1.93031 0.00001 0.00028 0.00003 0.00031 1.93062 A26 1.92533 -0.00001 0.00027 -0.00008 0.00019 1.92552 A27 1.96502 0.00003 0.00042 0.00000 0.00043 1.96545 A28 1.91981 -0.00005 -0.00064 0.00015 -0.00049 1.91932 A29 1.90839 0.00004 0.00007 -0.00021 -0.00014 1.90826 A30 1.84199 0.00004 0.00018 0.00042 0.00060 1.84259 A31 1.94370 0.00001 0.00105 -0.00044 0.00062 1.94432 A32 1.91876 -0.00002 -0.00026 0.00006 -0.00021 1.91855 A33 1.92853 -0.00002 -0.00046 0.00006 -0.00040 1.92813 A34 1.93292 -0.00001 -0.00005 -0.00000 -0.00005 1.93287 A35 1.87423 -0.00002 -0.00033 -0.00026 -0.00059 1.87364 A36 1.90210 0.00003 0.00052 0.00003 0.00055 1.90266 A37 1.88024 0.00003 0.00013 0.00021 0.00035 1.88058 A38 1.94708 -0.00003 -0.00042 -0.00005 -0.00047 1.94662 A39 1.92593 0.00001 0.00014 0.00006 0.00020 1.92612 A40 1.88421 -0.00001 -0.00011 0.00021 0.00010 1.88431 A41 1.97417 -0.00002 -0.00002 -0.00004 -0.00006 1.97411 A42 1.90943 0.00003 0.00012 0.00013 0.00025 1.90968 A43 1.86461 0.00000 -0.00004 -0.00024 -0.00028 1.86433 A44 1.90007 0.00000 -0.00011 0.00008 -0.00003 1.90004 A45 1.92912 -0.00001 0.00015 -0.00013 0.00001 1.92913 A46 1.86382 0.00003 0.00018 0.00001 0.00019 1.86401 A47 1.84506 0.00003 -0.00032 0.00026 -0.00006 1.84500 A48 2.01680 -0.00006 -0.00033 -0.00027 -0.00059 2.01621 A49 1.93912 -0.00001 -0.00026 0.00012 -0.00014 1.93898 A50 1.94603 0.00000 0.00031 -0.00000 0.00030 1.94633 A51 1.85683 -0.00002 -0.00011 -0.00024 -0.00035 1.85649 A52 1.90861 0.00000 -0.00015 0.00015 0.00001 1.90862 A53 1.89912 0.00001 -0.00000 0.00004 0.00004 1.89916 A54 1.91296 0.00001 0.00022 -0.00008 0.00014 1.91309 A55 2.11028 -0.00003 -0.00020 0.00038 0.00019 2.11047 A56 2.09902 -0.00001 -0.00003 -0.00021 -0.00024 2.09878 A57 2.07380 0.00003 0.00023 -0.00015 0.00008 2.07388 A58 2.11684 0.00001 -0.00000 0.00004 0.00004 2.11688 A59 2.09012 -0.00003 -0.00024 -0.00006 -0.00031 2.08981 A60 2.07623 0.00002 0.00025 0.00002 0.00027 2.07650 A61 2.08341 -0.00007 -0.00042 0.00016 -0.00025 2.08315 A62 2.08482 0.00008 0.00070 -0.00020 0.00050 2.08532 A63 2.11496 -0.00001 -0.00027 0.00004 -0.00024 2.11472 A64 2.08936 0.00006 0.00054 -0.00028 0.00026 2.08962 A65 2.17662 -0.00001 -0.00048 0.00044 -0.00004 2.17658 A66 2.01721 -0.00005 -0.00006 -0.00016 -0.00022 2.01698 A67 2.09764 -0.00004 -0.00035 0.00015 -0.00020 2.09744 A68 2.06731 -0.00003 0.00003 -0.00005 -0.00002 2.06729 A69 2.11824 0.00007 0.00031 -0.00009 0.00022 2.11845 A70 2.10533 0.00000 -0.00000 0.00007 0.00007 2.10540 A71 2.08217 -0.00004 -0.00010 0.00002 -0.00008 2.08209 A72 2.09568 0.00004 0.00009 -0.00009 0.00001 2.09569 A73 2.06420 0.00005 -0.00029 0.00086 0.00058 2.06478 A74 1.94753 -0.00000 0.00002 0.00003 0.00005 1.94758 A75 1.94752 0.00000 -0.00011 0.00009 -0.00002 1.94750 A76 1.84884 -0.00004 -0.00032 0.00014 -0.00018 1.84866 A77 1.90505 -0.00002 -0.00036 0.00007 -0.00029 1.90476 A78 1.90706 0.00003 0.00023 -0.00020 0.00003 1.90709 A79 1.90660 0.00004 0.00057 -0.00015 0.00043 1.90703 D1 -1.03442 -0.00001 0.00000 0.00023 0.00023 -1.03420 D2 3.13502 -0.00001 -0.00024 0.00029 0.00005 3.13507 D3 1.04728 -0.00003 -0.00033 0.00026 -0.00007 1.04721 D4 1.00567 0.00000 -0.00008 -0.00001 -0.00008 1.00559 D5 -1.05517 -0.00001 0.00005 -0.00008 -0.00003 -1.05520 D6 3.11286 0.00000 -0.00006 -0.00000 -0.00006 3.11280 D7 3.13009 -0.00000 0.00005 -0.00003 0.00002 3.13011 D8 1.06924 -0.00001 0.00018 -0.00010 0.00007 1.06932 D9 -1.04591 -0.00000 0.00006 -0.00002 0.00004 -1.04587 D10 -1.08097 0.00002 0.00024 0.00006 0.00030 -1.08066 D11 3.14137 0.00001 0.00037 -0.00001 0.00036 -3.14146 D12 1.02622 0.00002 0.00025 0.00007 0.00032 1.02654 D13 3.09986 0.00001 0.00013 -0.00017 -0.00004 3.09982 D14 -1.12402 -0.00000 -0.00000 -0.00035 -0.00036 -1.12437 D15 1.03463 -0.00001 0.00026 -0.00046 -0.00019 1.03444 D16 0.98404 0.00001 -0.00010 -0.00015 -0.00025 0.98379 D17 3.04335 -0.00000 -0.00024 -0.00033 -0.00057 3.04278 D18 -1.08119 -0.00001 0.00003 -0.00043 -0.00041 -1.08160 D19 -1.08944 0.00001 -0.00002 -0.00024 -0.00026 -1.08970 D20 0.96987 -0.00000 -0.00016 -0.00042 -0.00058 0.96929 D21 3.12852 -0.00001 0.00011 -0.00053 -0.00042 3.12810 D22 1.03589 -0.00002 -0.00024 -0.00055 -0.00079 1.03510 D23 3.12839 -0.00004 -0.00147 0.00005 -0.00142 3.12697 D24 -1.04866 -0.00001 -0.00072 0.00037 -0.00035 -1.04900 D25 -1.04344 0.00002 0.00015 0.00034 0.00049 -1.04295 D26 -3.13269 0.00002 0.00076 -0.00052 0.00024 -3.13245 D27 1.03080 0.00002 0.00126 -0.00036 0.00090 1.03170 D28 1.96239 0.00004 0.01581 0.01082 0.02663 1.98901 D29 -1.16506 0.00004 0.01429 0.00924 0.02353 -1.14153 D30 -2.20437 0.00003 0.01525 0.01122 0.02648 -2.17790 D31 0.95137 0.00003 0.01373 0.00965 0.02338 0.97475 D32 -0.10863 0.00002 0.01455 0.01066 0.02521 -0.08343 D33 3.04711 0.00002 0.01303 0.00909 0.02211 3.06922 D34 1.01191 -0.00000 -0.00012 0.00011 -0.00001 1.01190 D35 -1.09652 -0.00000 -0.00028 0.00017 -0.00011 -1.09663 D36 3.12300 -0.00001 -0.00041 0.00011 -0.00030 3.12270 D37 -0.96833 -0.00001 0.00001 -0.00026 -0.00025 -0.96857 D38 1.09792 0.00001 0.00003 -0.00017 -0.00014 1.09778 D39 -3.06857 0.00001 0.00047 -0.00023 0.00024 -3.06833 D40 1.14816 -0.00001 0.00022 -0.00022 0.00000 1.14816 D41 -3.06878 0.00001 0.00023 -0.00013 0.00010 -3.06867 D42 -0.95208 0.00001 0.00067 -0.00019 0.00049 -0.95160 D43 -3.01975 0.00001 0.00041 -0.00043 -0.00002 -3.01977 D44 -0.95350 0.00002 0.00042 -0.00034 0.00008 -0.95342 D45 1.16319 0.00003 0.00086 -0.00040 0.00046 1.16366 D46 1.08563 0.00003 0.00071 0.00010 0.00081 1.08644 D47 -3.11855 0.00002 0.00048 0.00008 0.00056 -3.11799 D48 -1.01813 0.00002 0.00070 0.00009 0.00079 -1.01733 D49 -1.04686 -0.00004 -0.00090 0.00004 -0.00086 -1.04772 D50 1.09275 -0.00003 0.00004 -0.00054 -0.00050 1.09225 D51 -3.11581 -0.00002 -0.00035 -0.00034 -0.00070 -3.11651 D52 0.98359 0.00001 0.00027 -0.00035 -0.00008 0.98351 D53 -1.06503 -0.00001 0.00034 -0.00046 -0.00012 -1.06515 D54 3.13180 -0.00002 0.00007 -0.00039 -0.00032 3.13148 D55 -1.13505 -0.00002 -0.00008 0.00009 0.00001 -1.13503 D56 3.09952 -0.00003 -0.00002 -0.00001 -0.00003 3.09949 D57 1.01317 -0.00005 -0.00028 0.00005 -0.00023 1.01294 D58 3.00469 0.00002 -0.00003 0.00028 0.00024 3.00493 D59 0.95607 0.00000 0.00003 0.00017 0.00020 0.95627 D60 -1.13028 -0.00001 -0.00024 0.00024 -0.00000 -1.13028 D61 2.43995 0.00003 0.00366 0.00272 0.00638 2.44633 D62 -1.71796 0.00000 0.00359 0.00249 0.00608 -1.71189 D63 0.41987 -0.00003 0.00366 0.00230 0.00596 0.42583 D64 -0.95825 -0.00002 -0.00007 0.00035 0.00028 -0.95797 D65 -3.08666 0.00000 0.00004 0.00042 0.00046 -3.08620 D66 1.11296 0.00001 -0.00005 0.00066 0.00062 1.11357 D67 1.08669 -0.00004 -0.00041 0.00016 -0.00025 1.08643 D68 -1.04172 -0.00001 -0.00030 0.00023 -0.00007 -1.04180 D69 -3.12529 -0.00000 -0.00039 0.00048 0.00009 -3.12521 D70 -3.08022 -0.00003 -0.00041 0.00034 -0.00007 -3.08028 D71 1.07456 -0.00000 -0.00030 0.00041 0.00011 1.07467 D72 -1.00901 0.00001 -0.00039 0.00066 0.00027 -1.00874 D73 -2.93389 -0.00001 -0.00196 -0.00058 -0.00254 -2.93643 D74 -0.79417 -0.00003 -0.00194 -0.00059 -0.00253 -0.79670 D75 1.29533 -0.00000 -0.00195 -0.00031 -0.00227 1.29306 D76 1.03666 0.00002 0.00008 -0.00013 -0.00005 1.03660 D77 3.10737 -0.00000 -0.00010 -0.00005 -0.00015 3.10722 D78 -1.11113 -0.00000 -0.00018 -0.00017 -0.00035 -1.11148 D79 -0.95851 -0.00004 -0.00437 -0.00249 -0.00686 -0.96536 D80 1.17542 -0.00004 -0.00452 -0.00221 -0.00674 1.16868 D81 -3.02289 -0.00004 -0.00416 -0.00246 -0.00662 -3.02950 D82 -3.12771 0.00000 -0.00146 -0.00155 -0.00301 -3.13073 D83 0.01500 0.00001 -0.00166 -0.00160 -0.00326 0.01174 D84 -0.00007 0.00001 0.00003 0.00000 0.00003 -0.00004 D85 -3.14054 0.00001 -0.00017 -0.00005 -0.00021 -3.14075 D86 3.12812 -0.00000 0.00150 0.00142 0.00293 3.13105 D87 -0.01905 -0.00001 0.00180 0.00185 0.00365 -0.01540 D88 0.00038 -0.00001 0.00002 -0.00012 -0.00010 0.00028 D89 3.13639 -0.00001 0.00033 0.00030 0.00062 3.13702 D90 0.00002 0.00000 -0.00028 0.00005 -0.00023 -0.00021 D91 -3.13840 -0.00001 -0.00098 -0.00037 -0.00135 -3.13976 D92 3.14050 -0.00000 -0.00009 0.00010 0.00001 3.14051 D93 0.00208 -0.00001 -0.00079 -0.00033 -0.00111 0.00096 D94 -0.00028 -0.00001 0.00048 0.00001 0.00049 0.00022 D95 -3.13986 -0.00001 -0.00006 -0.00034 -0.00040 -3.14026 D96 3.13809 0.00000 0.00119 0.00044 0.00164 3.13973 D97 -0.00150 0.00000 0.00065 0.00009 0.00074 -0.00075 D98 0.00059 0.00001 -0.00043 -0.00013 -0.00056 0.00003 D99 -3.13981 0.00001 -0.00017 -0.00009 -0.00026 -3.14006 D100 3.14035 0.00001 0.00006 0.00019 0.00025 3.14061 D101 -0.00004 0.00001 0.00032 0.00024 0.00056 0.00052 D102 -0.01032 0.00006 0.00526 0.00343 0.00869 -0.00163 D103 3.13321 0.00006 0.00474 0.00309 0.00783 3.14104 D104 -0.00064 -0.00000 0.00018 0.00018 0.00036 -0.00028 D105 -3.13661 0.00001 -0.00012 -0.00024 -0.00036 -3.13698 D106 3.13971 -0.00000 -0.00009 0.00014 0.00005 3.13976 D107 0.00375 0.00000 -0.00039 -0.00029 -0.00068 0.00307 D108 -1.05702 -0.00003 -0.00558 -0.00298 -0.00855 -1.06557 D109 1.07939 -0.00006 -0.00611 -0.00280 -0.00890 1.07048 D110 -3.13069 -0.00004 -0.00567 -0.00284 -0.00851 -3.13919 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.096283 0.001800 NO RMS Displacement 0.017515 0.001200 NO Predicted change in Energy=-1.821270D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016711 0.009382 -0.005907 2 8 0 -0.017504 -0.020729 1.419961 3 6 0 1.319097 -0.075444 1.921931 4 8 0 2.072398 1.045488 1.494549 5 6 0 2.170939 1.153638 0.072196 6 6 0 0.760024 1.232548 -0.498576 7 1 0 0.278107 2.142180 -0.121935 8 8 0 0.795050 1.244493 -1.925659 9 6 0 -0.494650 1.348033 -2.501081 10 6 0 -1.363523 0.149378 -2.066109 11 6 0 -1.436555 0.058255 -0.540454 12 8 0 -2.190614 -1.111347 -0.232845 13 1 0 -2.209974 -1.186277 0.734981 14 1 0 -1.941601 0.955092 -0.154624 15 1 0 -0.870076 -0.765083 -2.434150 16 8 0 -2.651841 0.280094 -2.641602 17 1 0 -3.208179 -0.379752 -2.194213 18 8 0 -1.078479 2.570996 -2.119559 19 6 0 -1.815278 3.240819 -3.134137 20 1 0 -1.197143 3.404709 -4.029857 21 1 0 -2.715283 2.682775 -3.411536 22 1 0 -2.098765 4.211374 -2.719096 23 1 0 -0.336026 1.320539 -3.586436 24 1 0 2.702434 0.286095 -0.351116 25 1 0 2.750937 2.055793 -0.135890 26 6 0 1.269201 -0.084713 3.423654 27 6 0 1.688331 -1.198420 4.146582 28 6 0 1.633182 -1.220215 5.543751 29 6 0 1.147704 -0.101202 6.228393 30 6 0 0.722675 1.026884 5.506641 31 6 0 0.783825 1.031716 4.121833 32 1 0 0.459124 1.905535 3.566179 33 1 0 0.351016 1.884269 6.058985 34 8 0 1.047651 -0.003868 7.585594 35 6 0 1.460318 -1.110379 8.371510 36 1 0 0.868895 -2.008061 8.147449 37 1 0 2.525140 -1.335080 8.225122 38 1 0 1.293226 -0.818909 9.410025 39 1 0 1.968696 -2.102019 6.077063 40 1 0 2.067853 -2.071504 3.620587 41 1 0 1.792801 -0.994781 1.532248 42 1 0 0.474481 -0.901899 -0.388950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426186 0.000000 3 C 2.346942 1.428801 0.000000 4 O 2.772952 2.347355 1.416548 0.000000 5 C 2.470068 2.825756 2.378613 1.429859 0.000000 6 C 1.530417 2.419926 2.807536 2.393714 1.524037 7 H 2.156202 2.672640 3.190439 2.652402 2.144229 8 O 2.422788 3.667997 4.101318 3.656370 2.427498 9 C 2.871639 4.180401 4.987886 4.758816 3.710109 10 C 2.465347 3.740774 4.811596 5.028603 4.251271 11 C 1.517922 2.421399 3.697950 4.174760 3.819584 12 O 2.456295 2.940003 4.246672 5.080266 4.924059 13 H 2.605555 2.575776 3.885504 4.888398 5.010678 14 H 2.149810 2.670897 4.000779 4.340522 4.123573 15 H 2.687823 4.016853 4.923771 5.231729 4.383039 16 O 3.736855 4.850414 6.059752 6.325505 5.602409 17 H 3.889161 4.834414 6.126294 6.597179 6.035131 18 O 3.486652 4.513415 5.393112 5.031598 4.167903 19 C 4.843846 5.882983 6.810707 6.431037 5.525108 20 H 5.395724 6.544134 7.339394 6.839217 5.765252 21 H 5.101728 6.158759 7.233938 7.047856 6.192723 22 H 5.417848 6.274881 7.183155 6.721327 5.947389 23 H 3.826394 5.192733 5.918641 5.629616 4.438279 24 H 2.754903 3.260203 2.685345 2.092870 1.101958 25 H 3.444499 3.794323 3.290436 2.034567 1.092511 26 C 3.663920 2.382119 1.502580 2.375695 3.684958 27 C 4.648560 3.425097 2.519222 3.495126 4.729240 28 C 5.918848 4.600997 3.811395 4.660725 5.988513 29 C 6.343074 4.948252 4.309948 4.957745 6.365564 30 C 5.654219 4.283260 3.797498 4.233082 5.625543 31 C 4.327154 3.008302 2.520296 2.926300 4.282349 32 H 4.072052 2.922998 2.714292 2.762967 3.962774 33 H 6.358721 5.028456 4.678982 4.949827 6.299809 34 O 7.665763 6.256985 5.670615 6.265148 7.684578 35 C 8.580011 7.189946 6.533613 7.232911 8.631881 36 H 8.445803 7.070664 6.534123 7.418468 8.769343 37 H 8.718854 7.382599 6.539988 7.153509 8.531670 38 H 9.542629 8.136106 7.524956 8.169323 9.584173 39 H 6.738128 5.474062 4.668415 5.560305 6.833640 40 H 4.671932 3.660211 2.725862 3.773022 4.796170 41 H 2.578488 2.058784 1.105183 2.059683 2.624966 42 H 1.103823 2.071393 2.595492 3.145350 2.704785 6 7 8 9 10 6 C 0.000000 7 H 1.096145 0.000000 8 O 1.427562 2.080022 0.000000 9 C 2.365919 2.624530 1.416036 0.000000 10 C 2.853045 3.232030 2.424549 1.543021 0.000000 11 C 2.491120 2.730927 2.882015 2.528789 1.530118 12 O 3.777660 4.085623 4.162906 3.750965 2.373682 13 H 4.024086 4.243050 4.692314 4.453893 3.216607 14 H 2.737528 2.517409 3.272548 2.784588 2.153398 15 H 3.224003 3.888037 2.658872 2.147250 1.102354 16 O 4.140115 4.289601 3.650164 2.411164 1.417054 17 H 4.606662 4.775842 4.328525 3.231509 1.923317 18 O 2.792691 2.452491 2.303761 1.407854 2.438921 19 C 4.196607 3.829181 3.501363 2.393210 3.301783 20 H 4.584619 4.363737 3.614279 2.657173 3.805412 21 H 4.760909 4.480413 4.074177 2.746211 3.171045 22 H 4.687941 4.083666 4.219726 3.289291 4.179328 23 H 3.277797 3.613174 2.010796 1.097229 2.176869 24 H 2.165750 3.061852 2.652513 3.996425 4.414963 25 H 2.184721 2.474379 2.772539 4.077853 4.928381 26 C 4.168732 4.302618 5.532337 6.345583 6.092909 27 C 5.324364 5.600765 6.605897 7.445888 7.051801 28 C 6.579375 6.726212 7.910078 8.708783 8.292527 29 C 6.868864 6.790849 8.271869 9.000074 8.669937 30 C 6.008854 5.755206 7.435837 8.106087 7.903720 31 C 4.624833 4.415704 6.051244 6.752596 6.609104 32 H 4.131063 3.700128 5.541669 6.167020 6.174852 33 H 6.602548 6.186728 8.022531 8.618436 8.483316 34 O 8.183230 8.037643 9.596152 10.293072 9.949503 35 C 9.200986 9.171443 10.583935 11.317197 10.885999 36 H 9.234021 9.271259 10.585465 11.247837 10.674971 37 H 9.263437 9.317395 10.615355 11.461661 11.101115 38 H 10.132776 10.032785 11.532716 12.237916 11.819372 39 H 7.471228 7.700577 8.753293 9.568463 9.082055 40 H 5.440099 5.913103 6.586099 7.465553 7.003226 41 H 3.186200 3.856312 4.238747 5.195090 4.921347 42 H 2.156251 3.062071 2.659180 3.234580 2.701167 11 12 13 14 15 11 C 0.000000 12 O 1.425200 0.000000 13 H 1.942620 0.970915 0.000000 14 H 1.099205 2.082858 2.334284 0.000000 15 H 2.141230 2.590263 3.466428 3.050148 0.000000 16 O 2.437407 2.819743 3.707668 2.673037 2.076082 17 H 2.462807 2.327581 3.197979 2.746990 2.381759 18 O 2.989257 4.284411 4.852399 2.686465 3.357353 19 C 4.123025 5.244017 5.892795 3.757393 4.175002 20 H 4.840661 5.983230 6.693777 4.644596 4.476653 21 H 4.094675 4.977420 5.693725 3.767088 4.030856 22 H 4.736391 5.875477 6.409184 4.147841 5.133809 23 H 3.475994 4.538737 5.335771 3.806410 2.441883 24 H 4.149578 5.090064 5.242065 4.696086 4.266946 25 H 4.657137 5.870187 5.989998 4.819938 5.133329 26 C 4.801636 5.137537 4.532887 4.918792 6.273219 27 C 5.771694 5.850912 5.180342 6.026142 7.073842 28 C 6.933637 6.928371 6.155913 7.069831 8.373789 29 C 7.247145 7.342503 6.529086 7.169551 8.919182 30 C 6.493680 6.782403 6.022230 6.257271 8.294827 31 C 5.254963 5.692383 5.035185 5.071676 6.996055 32 H 4.885742 5.527682 4.969816 4.528929 6.700964 33 H 7.076887 7.417595 6.658223 6.687929 8.980171 34 O 8.497517 8.534685 7.677311 8.352616 10.229974 35 C 9.443553 9.346884 8.473098 9.409261 11.059487 36 H 9.223038 8.966271 8.068423 9.252220 10.795335 37 H 9.719658 9.686362 8.862599 9.768153 11.201449 38 H 10.355344 10.257076 9.362893 10.251521 12.040234 39 H 7.749455 7.622088 6.843808 7.966823 9.071205 40 H 5.842175 5.822832 5.235471 6.283965 6.855508 41 H 3.979161 4.358524 4.085892 4.537984 4.782885 42 H 2.144040 2.677866 2.924105 3.056268 2.451406 16 17 18 19 20 16 O 0.000000 17 H 0.972145 0.000000 18 O 2.827760 3.639795 0.000000 19 C 3.115818 3.991512 1.421584 0.000000 20 H 3.715725 4.662188 2.087677 1.100575 0.000000 21 H 2.523827 3.332251 2.088259 1.094702 1.791161 22 H 3.970751 4.752340 2.022688 1.092978 1.783739 23 H 2.708917 3.616426 2.065577 2.465813 2.298240 24 H 5.823626 6.227014 4.758515 6.073328 6.202063 25 H 6.214637 6.758671 4.343363 5.589641 5.707003 26 C 7.231527 7.189883 6.579636 7.973568 8.591493 27 C 8.191613 8.053055 7.818456 9.219055 9.816766 28 C 9.360147 9.166310 8.969544 10.348837 11.002483 29 C 9.657056 9.486390 9.043497 10.373299 11.091502 30 C 8.850928 8.759760 7.986700 9.273929 10.014217 31 C 7.623175 7.603997 6.692723 8.017765 8.718106 32 H 7.131389 7.200956 5.927451 7.200702 7.917733 33 H 9.342952 9.268707 8.330884 9.541831 10.319557 34 O 10.879449 10.672300 10.263544 11.560146 12.311628 35 C 11.837733 11.574247 11.404409 12.729586 13.462616 36 H 11.577343 11.234941 11.409272 12.729089 13.485302 37 H 12.144777 11.930890 11.629958 12.992722 13.656702 38 H 12.728436 12.454471 12.249398 13.546224 14.306338 39 H 10.150810 9.908594 9.914986 11.300910 11.937186 40 H 8.186607 8.031839 8.025054 9.430046 9.958835 41 H 6.229059 6.266943 5.856169 7.261796 7.696252 42 H 4.030562 4.134440 4.179437 5.471851 5.881956 21 22 23 24 25 21 H 0.000000 22 H 1.787787 0.000000 23 H 2.747206 3.495205 0.000000 24 H 6.667976 6.638272 4.557369 0.000000 25 H 6.403321 5.902465 4.687879 1.783397 0.000000 26 C 8.381821 8.217842 7.327541 4.054694 4.409950 27 C 9.569777 9.526043 8.381094 4.843705 5.482573 28 C 10.692972 10.569022 9.679542 6.177519 6.651311 29 C 10.751810 10.449662 10.027646 6.771789 6.908479 30 C 9.700279 9.260899 9.159211 6.227483 6.083639 31 C 8.468849 8.075757 7.794543 4.923849 4.800674 32 H 7.705158 7.166894 7.220415 4.795855 4.356639 33 H 9.986519 9.405931 9.686277 7.012327 6.645715 34 O 11.929567 11.569564 11.335028 8.112567 8.170967 35 C 13.063837 12.805845 12.334046 8.920606 9.168762 36 H 12.979230 12.867407 12.256243 8.991698 9.416512 37 H 13.379724 13.111810 12.439916 8.729920 9.025272 38 H 13.882448 13.561892 13.271763 9.924050 10.075382 39 H 11.613243 11.566139 10.507562 6.896590 7.516654 40 H 9.743321 9.850220 8.320203 4.662123 5.622482 41 H 7.634674 7.766741 6.007790 2.452578 3.606482 42 H 5.671023 6.180351 3.977445 2.525181 3.740887 26 27 28 29 30 26 C 0.000000 27 C 1.392350 0.000000 28 C 2.432418 1.398427 0.000000 29 C 2.807418 2.414560 1.398790 0.000000 30 C 2.423463 2.781049 2.424841 1.405046 0.000000 31 C 1.403374 2.406710 2.795435 2.419402 1.386166 32 H 2.153515 3.388562 3.880660 3.404192 2.146365 33 H 3.415395 3.866351 3.398123 2.146045 1.085506 34 O 4.168616 3.696516 2.447747 1.364360 2.343097 35 C 5.056659 4.231993 2.835166 2.389376 3.649587 36 H 5.116029 4.163404 2.825611 2.719673 4.025685 37 H 5.118095 4.165744 2.828168 2.721528 4.027145 38 H 6.031273 5.291878 3.901883 3.264822 4.355329 39 H 3.405788 2.149850 1.083775 2.167993 3.415843 40 H 2.150341 1.087651 2.147602 3.395500 3.868684 41 H 2.163284 2.624333 4.021002 4.823734 4.585641 42 H 3.979363 4.704509 6.053169 6.699521 6.208044 31 32 33 34 35 31 C 0.000000 32 H 1.085238 0.000000 33 H 2.160261 2.495240 0.000000 34 O 3.624869 4.488639 2.526044 0.000000 35 C 4.806867 5.761019 3.942872 1.418564 0.000000 36 H 5.045103 6.039221 4.447484 2.089120 1.098098 37 H 5.046869 6.039517 4.447828 2.089042 1.098074 38 H 5.625769 6.501451 4.407313 2.013244 1.091506 39 H 3.879064 4.964256 4.302058 2.743396 2.550742 40 H 3.395579 4.290433 4.953934 4.586634 4.885093 41 H 3.439575 3.785156 5.555090 6.179008 6.848315 42 H 4.917492 4.850255 7.025229 8.045392 8.818220 36 37 38 39 40 36 H 0.000000 37 H 1.789437 0.000000 38 H 1.785563 1.785508 0.000000 39 H 2.346250 2.347762 3.634730 0.000000 40 H 4.683376 4.685422 5.973829 2.458666 0.000000 41 H 6.755829 6.741416 7.895560 4.681053 2.365617 42 H 8.616802 8.865388 9.833471 6.744056 4.470257 41 42 41 H 0.000000 42 H 2.331866 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347969 0.252983 -0.678945 2 8 0 -0.001976 0.441315 -0.259200 3 6 0 -0.852278 -0.546922 -0.843876 4 8 0 -0.444276 -1.853480 -0.479118 5 6 0 0.890277 -2.165398 -0.886759 6 6 0 1.830407 -1.139309 -0.265483 7 1 0 1.779225 -1.230006 0.825704 8 8 0 3.168677 -1.344955 -0.717895 9 6 0 4.084592 -0.431562 -0.141729 10 6 0 3.686461 1.014125 -0.505589 11 6 0 2.250721 1.307948 -0.065613 12 8 0 1.946673 2.628902 -0.505878 13 1 0 1.025254 2.803390 -0.254446 14 1 0 2.194802 1.244418 1.030329 15 1 0 3.725459 1.099323 -1.603953 16 8 0 4.607195 1.910711 0.091426 17 1 0 4.213362 2.794422 -0.003526 18 8 0 4.115928 -0.620187 1.253080 19 6 0 5.401187 -0.532744 1.854216 20 1 0 6.107160 -1.233683 1.383522 21 1 0 5.804268 0.483271 1.794110 22 1 0 5.270868 -0.814318 2.902230 23 1 0 5.059289 -0.673476 -0.583721 24 1 0 0.979814 -2.144619 -1.984877 25 1 0 1.097730 -3.179490 -0.537244 26 6 0 -2.256343 -0.321892 -0.358376 27 6 0 -3.263274 0.068649 -1.237127 28 6 0 -4.569678 0.292664 -0.791341 29 6 0 -4.870767 0.120786 0.563803 30 6 0 -3.860611 -0.273148 1.457422 31 6 0 -2.570712 -0.490744 0.998871 32 1 0 -1.792706 -0.799136 1.689771 33 1 0 -4.117578 -0.401775 2.504201 34 8 0 -6.104671 0.307547 1.115237 35 6 0 -7.167865 0.706678 0.265155 36 1 0 -6.963860 1.675801 -0.209186 37 1 0 -7.364362 -0.041336 -0.514351 38 1 0 -8.046227 0.797484 0.906733 39 1 0 -5.331091 0.594260 -1.501172 40 1 0 -3.036273 0.203133 -2.292290 41 1 0 -0.788377 -0.445546 -1.942542 42 1 0 1.402333 0.336375 -1.778270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7415753 0.1115460 0.1071653 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.3857194872 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.006319 -0.000108 0.000160 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) = -1110.13698766 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0089 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 -0.000030269 -0.000028346 -0.000013264 2 8 -0.000090962 0.000030265 0.000000654 3 6 0.000130375 0.000068391 -0.000054726 4 8 -0.000027603 -0.000068691 0.000067828 5 6 -0.000045942 -0.000006676 -0.000085440 6 6 0.000020576 0.000032599 0.000199832 7 1 -0.000011630 0.000006170 -0.000038015 8 8 0.000085953 -0.000060474 -0.000114623 9 6 -0.000092623 0.000189951 0.000040099 10 6 -0.000132449 -0.000029883 -0.000101887 11 6 0.000041824 0.000002663 0.000046920 12 8 0.000009901 0.000010197 0.000021562 13 1 -0.000009881 -0.000005442 -0.000003115 14 1 -0.000018842 0.000005580 0.000003162 15 1 -0.000006065 -0.000022098 -0.000005156 16 8 0.000131456 -0.000047985 0.000092024 17 1 -0.000005273 0.000007813 -0.000010722 18 8 0.000034775 -0.000105602 -0.000005290 19 6 0.000000695 0.000061935 -0.000057149 20 1 0.000014799 0.000002808 0.000013390 21 1 -0.000003908 -0.000010282 0.000010027 22 1 -0.000017101 0.000009129 0.000004030 23 1 0.000016688 -0.000007995 -0.000016038 24 1 -0.000000277 -0.000006069 0.000001769 25 1 0.000003530 0.000019111 0.000026987 26 6 0.000032813 -0.000122675 -0.000005312 27 6 -0.000025991 0.000075139 -0.000067046 28 6 -0.000033778 0.000066536 0.000071979 29 6 0.000078583 -0.000119827 0.000041419 30 6 -0.000005560 0.000084118 -0.000181863 31 6 -0.000069404 0.000040731 0.000152454 32 1 0.000013722 0.000013418 -0.000030777 33 1 0.000009751 -0.000000579 0.000040360 34 8 -0.000085977 0.000005120 -0.000034712 35 6 0.000042291 -0.000010612 -0.000020384 36 1 -0.000016397 -0.000012298 -0.000007224 37 1 0.000013188 -0.000004655 -0.000018510 38 1 -0.000002120 0.000014472 0.000001128 39 1 0.000018672 -0.000020416 0.000033548 40 1 0.000018814 -0.000008106 -0.000008622 41 1 -0.000010097 -0.000040731 0.000012595 42 1 0.000023745 -0.000006703 -0.000001894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199832 RMS 0.000056611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151136 RMS 0.000027986 Search for a local minimum. Step number 10 out of a maximum of 243 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 5 6 7 8 9 10 DE= -6.07D-06 DEPred=-1.82D-06 R= 3.33D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 1.4270D+00 1.9759D-01 Trust test= 3.33D+00 RLast= 6.59D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00383 0.00651 0.00699 0.01113 Eigenvalues --- 0.01365 0.01490 0.01589 0.01598 0.01651 Eigenvalues --- 0.01836 0.01903 0.02226 0.02658 0.02754 Eigenvalues --- 0.02800 0.02808 0.02817 0.02835 0.02842 Eigenvalues --- 0.02847 0.02862 0.03283 0.04017 0.04353 Eigenvalues --- 0.04871 0.04999 0.05114 0.05391 0.05518 Eigenvalues --- 0.05906 0.06226 0.06530 0.06729 0.06782 Eigenvalues --- 0.06882 0.07013 0.07270 0.07665 0.09315 Eigenvalues --- 0.09879 0.10040 0.10121 0.10188 0.10623 Eigenvalues --- 0.10663 0.11318 0.11449 0.12363 0.14316 Eigenvalues --- 0.15105 0.15748 0.15981 0.15991 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16038 Eigenvalues --- 0.16096 0.16171 0.16201 0.17008 0.17832 Eigenvalues --- 0.19103 0.19718 0.20322 0.20956 0.21997 Eigenvalues --- 0.22954 0.23450 0.23907 0.24945 0.24981 Eigenvalues --- 0.25170 0.26535 0.28204 0.28587 0.28642 Eigenvalues --- 0.28897 0.30772 0.31590 0.31656 0.31699 Eigenvalues --- 0.31751 0.31785 0.31866 0.31892 0.31929 Eigenvalues --- 0.31975 0.31998 0.32040 0.32065 0.32118 Eigenvalues --- 0.32525 0.33316 0.33334 0.33420 0.33548 Eigenvalues --- 0.39018 0.39989 0.40226 0.40894 0.41279 Eigenvalues --- 0.41578 0.42973 0.43222 0.43499 0.44514 Eigenvalues --- 0.45877 0.50212 0.50346 0.50606 0.55780 Eigenvalues --- 0.56441 0.56663 0.59180 0.59374 0.63655 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.19011215D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52862 0.16274 -1.51420 0.94806 -0.01943 RFO-DIIS coefs: -0.14261 -0.00100 0.03784 Iteration 1 RMS(Cart)= 0.00828771 RMS(Int)= 0.00002571 Iteration 2 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69510 -0.00002 0.00002 0.00002 0.00005 2.69515 R2 2.89207 0.00001 0.00003 -0.00000 0.00003 2.89210 R3 2.86846 -0.00004 -0.00024 0.00009 -0.00015 2.86831 R4 2.08592 0.00002 -0.00002 0.00005 0.00002 2.08595 R5 2.70004 0.00006 -0.00049 0.00029 -0.00019 2.69985 R6 2.67689 -0.00009 0.00038 -0.00024 0.00014 2.67703 R7 2.83947 -0.00003 -0.00017 0.00015 -0.00003 2.83944 R8 2.08849 0.00003 0.00002 0.00004 0.00005 2.08855 R9 2.70204 0.00001 0.00002 0.00005 0.00007 2.70211 R10 2.88001 -0.00004 -0.00011 -0.00006 -0.00017 2.87984 R11 2.08240 0.00000 -0.00001 0.00003 0.00002 2.08242 R12 2.06455 0.00001 -0.00005 0.00010 0.00005 2.06460 R13 2.07141 -0.00000 -0.00003 -0.00001 -0.00004 2.07138 R14 2.69770 0.00010 0.00009 0.00015 0.00025 2.69795 R15 2.67592 0.00006 -0.00008 0.00026 0.00018 2.67610 R16 2.91589 0.00009 0.00044 -0.00015 0.00029 2.91618 R17 2.66046 -0.00006 -0.00006 -0.00017 -0.00023 2.66023 R18 2.07346 0.00002 0.00004 0.00000 0.00004 2.07351 R19 2.89150 0.00005 0.00036 -0.00008 0.00027 2.89178 R20 2.08315 0.00002 0.00001 0.00003 0.00004 2.08319 R21 2.67784 -0.00015 -0.00037 -0.00004 -0.00041 2.67743 R22 2.69324 0.00000 -0.00000 -0.00004 -0.00004 2.69320 R23 2.07720 0.00001 0.00006 -0.00003 0.00003 2.07723 R24 1.83476 -0.00000 0.00001 -0.00001 0.00000 1.83477 R25 1.83709 -0.00001 0.00003 -0.00002 0.00001 1.83710 R26 2.68641 0.00005 0.00030 -0.00014 0.00016 2.68657 R27 2.07978 -0.00000 -0.00002 0.00002 0.00000 2.07979 R28 2.06869 0.00001 -0.00014 0.00017 0.00003 2.06872 R29 2.06543 0.00001 0.00000 0.00000 0.00000 2.06543 R30 2.63116 -0.00007 0.00006 -0.00014 -0.00007 2.63108 R31 2.65199 0.00008 -0.00006 0.00018 0.00012 2.65211 R32 2.64264 0.00003 -0.00009 0.00013 0.00004 2.64268 R33 2.05536 0.00002 -0.00004 0.00008 0.00004 2.05541 R34 2.64333 -0.00009 0.00017 -0.00023 -0.00006 2.64327 R35 2.04804 0.00004 -0.00004 0.00013 0.00009 2.04813 R36 2.65515 0.00008 0.00006 0.00011 0.00017 2.65532 R37 2.57827 -0.00008 -0.00009 -0.00004 -0.00013 2.57814 R38 2.61947 -0.00010 -0.00007 -0.00009 -0.00016 2.61931 R39 2.05131 0.00002 -0.00002 0.00007 0.00004 2.05135 R40 2.05080 0.00002 0.00001 0.00006 0.00007 2.05087 R41 2.68070 -0.00001 0.00005 -0.00002 0.00002 2.68072 R42 2.07510 0.00002 0.00001 0.00007 0.00009 2.07519 R43 2.07506 0.00002 -0.00005 0.00007 0.00002 2.07508 R44 2.06265 0.00001 -0.00008 0.00009 0.00001 2.06266 A1 1.91665 -0.00000 0.00011 -0.00010 0.00001 1.91666 A2 1.93076 -0.00002 -0.00013 0.00009 -0.00004 1.93072 A3 1.90684 0.00001 -0.00011 0.00006 -0.00005 1.90679 A4 1.91308 0.00002 0.00000 0.00002 0.00002 1.91310 A5 1.89892 -0.00001 -0.00010 -0.00005 -0.00015 1.89877 A6 1.89718 0.00001 0.00023 -0.00002 0.00021 1.89739 A7 1.93000 -0.00003 -0.00003 0.00003 -0.00000 1.93000 A8 1.94032 0.00002 0.00001 0.00006 0.00007 1.94039 A9 1.89684 -0.00004 -0.00008 -0.00001 -0.00009 1.89674 A10 1.88488 0.00001 0.00052 -0.00027 0.00025 1.88513 A11 1.90083 -0.00002 -0.00058 0.00023 -0.00034 1.90049 A12 1.90068 0.00002 0.00010 -0.00003 0.00007 1.90075 A13 1.94067 0.00001 0.00003 0.00002 0.00005 1.94072 A14 1.97863 -0.00001 0.00018 0.00007 0.00024 1.97888 A15 1.88879 0.00000 0.00020 -0.00017 0.00003 1.88882 A16 1.93459 -0.00001 0.00012 -0.00003 0.00009 1.93468 A17 1.86347 -0.00001 -0.00023 -0.00004 -0.00027 1.86320 A18 1.92135 0.00000 -0.00009 0.00005 -0.00003 1.92131 A19 1.95778 0.00001 -0.00002 0.00009 0.00007 1.95785 A20 1.89745 0.00001 0.00002 0.00009 0.00011 1.89756 A21 1.88380 0.00000 -0.00003 0.00008 0.00006 1.88386 A22 1.90657 0.00000 0.00014 0.00011 0.00025 1.90681 A23 1.91872 0.00000 -0.00040 0.00007 -0.00033 1.91840 A24 1.89789 0.00002 0.00018 0.00021 0.00039 1.89828 A25 1.93062 -0.00002 0.00006 -0.00017 -0.00012 1.93050 A26 1.92552 -0.00001 0.00005 -0.00028 -0.00023 1.92529 A27 1.96545 -0.00003 0.00006 -0.00025 -0.00019 1.96527 A28 1.91932 -0.00003 -0.00046 0.00017 -0.00030 1.91902 A29 1.90826 0.00001 -0.00030 0.00074 0.00043 1.90869 A30 1.84259 -0.00001 -0.00005 -0.00018 -0.00023 1.84236 A31 1.94432 0.00003 0.00042 -0.00033 0.00009 1.94441 A32 1.91855 0.00001 0.00017 -0.00024 -0.00008 1.91847 A33 1.92813 -0.00001 0.00020 -0.00013 0.00006 1.92819 A34 1.93287 -0.00001 0.00001 -0.00019 -0.00018 1.93269 A35 1.87364 0.00001 -0.00024 0.00018 -0.00006 1.87359 A36 1.90266 0.00002 0.00041 -0.00017 0.00024 1.90289 A37 1.88058 0.00001 0.00006 -0.00005 0.00001 1.88059 A38 1.94662 -0.00002 -0.00040 0.00027 -0.00013 1.94648 A39 1.92612 -0.00001 0.00016 -0.00004 0.00012 1.92625 A40 1.88431 0.00001 0.00011 0.00009 0.00021 1.88452 A41 1.97411 -0.00001 -0.00009 0.00011 0.00002 1.97414 A42 1.90968 0.00001 0.00008 0.00003 0.00012 1.90980 A43 1.86433 0.00001 -0.00000 -0.00008 -0.00008 1.86425 A44 1.90004 -0.00001 -0.00026 0.00007 -0.00019 1.89985 A45 1.92913 -0.00000 0.00013 -0.00023 -0.00009 1.92904 A46 1.86401 0.00002 0.00025 -0.00016 0.00008 1.86409 A47 1.84500 0.00002 -0.00002 0.00022 0.00020 1.84520 A48 2.01621 0.00004 -0.00012 -0.00005 -0.00016 2.01604 A49 1.93898 -0.00002 -0.00022 0.00014 -0.00008 1.93889 A50 1.94633 -0.00002 0.00001 -0.00013 -0.00012 1.94621 A51 1.85649 0.00002 0.00033 -0.00041 -0.00008 1.85641 A52 1.90862 0.00002 0.00007 0.00021 0.00029 1.90890 A53 1.89916 0.00001 -0.00004 0.00016 0.00012 1.89928 A54 1.91309 -0.00000 -0.00016 0.00002 -0.00013 1.91296 A55 2.11047 0.00002 0.00007 0.00013 0.00021 2.11068 A56 2.09878 -0.00004 -0.00023 -0.00009 -0.00032 2.09846 A57 2.07388 0.00003 0.00016 -0.00004 0.00012 2.07400 A58 2.11688 -0.00001 -0.00007 0.00003 -0.00004 2.11684 A59 2.08981 0.00000 -0.00016 0.00010 -0.00006 2.08975 A60 2.07650 0.00001 0.00023 -0.00013 0.00011 2.07660 A61 2.08315 -0.00001 -0.00010 -0.00000 -0.00010 2.08305 A62 2.08532 0.00002 0.00029 -0.00004 0.00024 2.08556 A63 2.11472 -0.00001 -0.00019 0.00004 -0.00014 2.11457 A64 2.08962 0.00004 0.00013 0.00003 0.00016 2.08978 A65 2.17658 -0.00006 -0.00011 -0.00009 -0.00020 2.17638 A66 2.01698 0.00002 -0.00002 0.00006 0.00003 2.01702 A67 2.09744 -0.00002 -0.00009 -0.00001 -0.00010 2.09734 A68 2.06729 -0.00003 -0.00023 -0.00004 -0.00027 2.06702 A69 2.11845 0.00005 0.00033 0.00005 0.00038 2.11883 A70 2.10540 -0.00001 -0.00003 -0.00001 -0.00004 2.10536 A71 2.08209 -0.00002 -0.00014 -0.00004 -0.00018 2.08191 A72 2.09569 0.00003 0.00017 0.00005 0.00022 2.09591 A73 2.06478 -0.00013 -0.00010 -0.00026 -0.00037 2.06441 A74 1.94758 -0.00001 -0.00000 -0.00002 -0.00002 1.94756 A75 1.94750 -0.00001 0.00002 -0.00013 -0.00011 1.94738 A76 1.84866 -0.00001 -0.00001 -0.00007 -0.00008 1.84858 A77 1.90476 0.00001 -0.00013 0.00012 -0.00001 1.90475 A78 1.90709 0.00001 -0.00004 0.00006 0.00003 1.90711 A79 1.90703 0.00002 0.00017 0.00004 0.00021 1.90724 D1 -1.03420 0.00000 -0.00029 0.00018 -0.00011 -1.03430 D2 3.13507 -0.00001 -0.00027 0.00016 -0.00012 3.13495 D3 1.04721 -0.00001 -0.00041 0.00009 -0.00032 1.04689 D4 1.00559 0.00002 -0.00006 0.00018 0.00012 1.00571 D5 -1.05520 -0.00000 -0.00034 -0.00017 -0.00051 -1.05572 D6 3.11280 0.00000 -0.00025 0.00006 -0.00019 3.11261 D7 3.13011 0.00001 -0.00016 0.00025 0.00009 3.13020 D8 1.06932 -0.00002 -0.00044 -0.00011 -0.00055 1.06877 D9 -1.04587 -0.00001 -0.00034 0.00012 -0.00022 -1.04608 D10 -1.08066 0.00002 0.00006 0.00020 0.00027 -1.08040 D11 -3.14146 -0.00000 -0.00022 -0.00015 -0.00037 3.14136 D12 1.02654 0.00000 -0.00012 0.00008 -0.00004 1.02651 D13 3.09982 -0.00000 -0.00001 -0.00008 -0.00010 3.09973 D14 -1.12437 0.00000 0.00001 -0.00005 -0.00004 -1.12441 D15 1.03444 -0.00001 0.00019 -0.00024 -0.00006 1.03438 D16 0.98379 0.00000 -0.00007 -0.00002 -0.00010 0.98369 D17 3.04278 0.00001 -0.00005 0.00001 -0.00004 3.04274 D18 -1.08160 0.00000 0.00013 -0.00019 -0.00006 -1.08165 D19 -1.08970 0.00000 -0.00008 0.00003 -0.00005 -1.08975 D20 0.96929 0.00001 -0.00006 0.00007 0.00001 0.96930 D21 3.12810 -0.00000 0.00012 -0.00013 -0.00001 3.12809 D22 1.03510 0.00002 0.00001 -0.00022 -0.00020 1.03490 D23 3.12697 -0.00001 -0.00074 0.00010 -0.00064 3.12633 D24 -1.04900 -0.00002 -0.00045 -0.00004 -0.00049 -1.04949 D25 -1.04295 -0.00001 0.00036 0.00007 0.00043 -1.04252 D26 -3.13245 0.00003 0.00082 -0.00010 0.00072 -3.13173 D27 1.03170 0.00002 0.00107 -0.00025 0.00082 1.03252 D28 1.98901 0.00002 0.01182 0.00031 0.01213 2.00114 D29 -1.14153 0.00002 0.01103 -0.00008 0.01095 -1.13058 D30 -2.17790 0.00001 0.01144 0.00051 0.01195 -2.16595 D31 0.97475 0.00000 0.01065 0.00012 0.01077 0.98552 D32 -0.08343 0.00002 0.01121 0.00063 0.01185 -0.07158 D33 3.06922 0.00002 0.01042 0.00025 0.01067 3.07989 D34 1.01190 0.00000 -0.00059 0.00014 -0.00045 1.01144 D35 -1.09663 0.00000 -0.00068 0.00020 -0.00048 -1.09711 D36 3.12270 0.00001 -0.00063 0.00013 -0.00050 3.12220 D37 -0.96857 -0.00000 0.00046 -0.00026 0.00021 -0.96837 D38 1.09778 0.00001 0.00072 0.00003 0.00075 1.09853 D39 -3.06833 0.00000 0.00093 -0.00029 0.00064 -3.06769 D40 1.14816 -0.00001 0.00068 -0.00037 0.00032 1.14848 D41 -3.06867 0.00001 0.00094 -0.00008 0.00086 -3.06782 D42 -0.95160 -0.00000 0.00115 -0.00040 0.00075 -0.95084 D43 -3.01977 0.00001 0.00063 -0.00015 0.00048 -3.01930 D44 -0.95342 0.00002 0.00089 0.00014 0.00102 -0.95240 D45 1.16366 0.00001 0.00110 -0.00018 0.00092 1.16457 D46 1.08644 0.00002 0.00097 -0.00015 0.00082 1.08726 D47 -3.11799 0.00001 0.00073 -0.00011 0.00061 -3.11738 D48 -1.01733 0.00002 0.00102 -0.00015 0.00087 -1.01646 D49 -1.04772 -0.00002 -0.00073 -0.00016 -0.00088 -1.04860 D50 1.09225 0.00001 -0.00070 0.00002 -0.00068 1.09158 D51 -3.11651 -0.00000 -0.00066 0.00014 -0.00051 -3.11702 D52 0.98351 0.00002 -0.00008 0.00029 0.00021 0.98372 D53 -1.06515 0.00001 -0.00002 0.00035 0.00033 -1.06482 D54 3.13148 0.00001 -0.00030 0.00039 0.00008 3.13156 D55 -1.13503 0.00001 0.00034 -0.00054 -0.00020 -1.13523 D56 3.09949 0.00000 0.00040 -0.00048 -0.00008 3.09941 D57 1.01294 -0.00000 0.00012 -0.00044 -0.00032 1.01261 D58 3.00493 -0.00001 -0.00031 0.00003 -0.00028 3.00465 D59 0.95627 -0.00001 -0.00025 0.00009 -0.00016 0.95611 D60 -1.13028 -0.00002 -0.00053 0.00013 -0.00041 -1.13069 D61 2.44633 -0.00003 -0.00041 -0.00140 -0.00181 2.44452 D62 -1.71189 -0.00004 -0.00092 -0.00090 -0.00182 -1.71371 D63 0.42583 -0.00002 -0.00028 -0.00153 -0.00182 0.42401 D64 -0.95797 -0.00001 0.00026 -0.00009 0.00017 -0.95780 D65 -3.08620 -0.00000 0.00030 -0.00023 0.00007 -3.08613 D66 1.11357 0.00001 0.00028 0.00004 0.00032 1.11390 D67 1.08643 -0.00000 0.00002 -0.00001 0.00001 1.08644 D68 -1.04180 0.00001 0.00006 -0.00015 -0.00009 -1.04189 D69 -3.12521 0.00001 0.00004 0.00012 0.00016 -3.12505 D70 -3.08028 -0.00002 0.00001 0.00008 0.00008 -3.08020 D71 1.07467 -0.00001 0.00005 -0.00006 -0.00001 1.07465 D72 -1.00874 -0.00000 0.00003 0.00021 0.00024 -1.00850 D73 -2.93643 0.00001 -0.00118 0.00049 -0.00069 -2.93712 D74 -0.79670 0.00000 -0.00115 0.00031 -0.00085 -0.79754 D75 1.29306 -0.00001 -0.00123 0.00039 -0.00084 1.29223 D76 1.03660 -0.00000 0.00018 0.00006 0.00024 1.03684 D77 3.10722 0.00001 0.00027 0.00018 0.00046 3.10767 D78 -1.11148 0.00000 0.00003 0.00011 0.00014 -1.11135 D79 -0.96536 -0.00001 -0.00455 0.00014 -0.00442 -0.96978 D80 1.16868 -0.00001 -0.00460 0.00041 -0.00419 1.16449 D81 -3.02950 -0.00002 -0.00458 0.00011 -0.00447 -3.03397 D82 -3.13073 0.00000 -0.00070 -0.00022 -0.00092 -3.13165 D83 0.01174 0.00001 -0.00048 -0.00023 -0.00071 0.01103 D84 -0.00004 0.00000 0.00008 0.00016 0.00024 0.00020 D85 -3.14075 0.00001 0.00030 0.00015 0.00045 -3.14030 D86 3.13105 -0.00000 0.00064 0.00023 0.00087 3.13192 D87 -0.01540 -0.00001 0.00051 0.00027 0.00077 -0.01463 D88 0.00028 -0.00001 -0.00014 -0.00015 -0.00029 -0.00000 D89 3.13702 -0.00001 -0.00027 -0.00011 -0.00038 3.13664 D90 -0.00021 0.00000 0.00008 0.00003 0.00011 -0.00011 D91 -3.13976 0.00000 -0.00056 0.00021 -0.00035 -3.14011 D92 3.14051 -0.00000 -0.00014 0.00004 -0.00010 3.14040 D93 0.00096 -0.00000 -0.00078 0.00022 -0.00056 0.00040 D94 0.00022 -0.00001 -0.00016 -0.00024 -0.00040 -0.00019 D95 -3.14026 -0.00001 -0.00069 -0.00014 -0.00083 -3.14109 D96 3.13973 -0.00001 0.00048 -0.00042 0.00006 3.13979 D97 -0.00075 -0.00001 -0.00004 -0.00032 -0.00037 -0.00112 D98 0.00003 0.00001 0.00010 0.00026 0.00036 0.00039 D99 -3.14006 0.00001 0.00028 0.00016 0.00044 -3.13962 D100 3.14061 0.00001 0.00058 0.00016 0.00075 3.14135 D101 0.00052 0.00001 0.00076 0.00007 0.00083 0.00135 D102 -0.00163 0.00003 0.00547 -0.00005 0.00542 0.00380 D103 3.14104 0.00003 0.00496 0.00005 0.00501 -3.13714 D104 -0.00028 -0.00000 0.00006 -0.00006 -0.00001 -0.00029 D105 -3.13698 0.00000 0.00019 -0.00010 0.00009 -3.13689 D106 3.13976 -0.00000 -0.00013 0.00004 -0.00009 3.13967 D107 0.00307 0.00000 0.00000 -0.00000 0.00000 0.00307 D108 -1.06557 -0.00001 -0.00503 0.00042 -0.00460 -1.07018 D109 1.07048 -0.00002 -0.00519 0.00047 -0.00472 1.06577 D110 -3.13919 -0.00001 -0.00498 0.00040 -0.00458 3.13941 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.042508 0.001800 NO RMS Displacement 0.008290 0.001200 NO Predicted change in Energy=-8.638165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019297 0.008161 -0.006135 2 8 0 -0.020804 -0.022364 1.419747 3 6 0 1.315360 -0.079967 1.922273 4 8 0 2.071352 1.039430 1.495367 5 6 0 2.170541 1.148138 0.073066 6 6 0 0.760053 1.229965 -0.498110 7 1 0 0.279628 2.140581 -0.121997 8 8 0 0.795715 1.241719 -1.925309 9 6 0 -0.493649 1.348735 -2.501079 10 6 0 -1.365212 0.151519 -2.066981 11 6 0 -1.438748 0.059939 -0.541233 12 8 0 -2.195197 -1.108283 -0.234344 13 1 0 -2.215345 -1.183447 0.733449 14 1 0 -1.942350 0.957593 -0.155363 15 1 0 -0.873413 -0.763751 -2.435288 16 8 0 -2.653028 0.284977 -2.642432 17 1 0 -3.210664 -0.374433 -2.196004 18 8 0 -1.075054 2.572661 -2.119387 19 6 0 -1.808038 3.245405 -3.134914 20 1 0 -1.186170 3.412576 -4.027438 21 1 0 -2.706620 2.687733 -3.417689 22 1 0 -2.093885 4.214376 -2.717792 23 1 0 -0.334547 1.321269 -3.586387 24 1 0 2.700577 0.279873 -0.350625 25 1 0 2.752276 2.049420 -0.134085 26 6 0 1.264660 -0.088649 3.423959 27 6 0 1.694217 -1.197494 4.148163 28 6 0 1.639331 -1.218087 5.545382 29 6 0 1.143308 -0.102833 6.228530 30 6 0 0.708007 1.020593 5.505463 31 6 0 0.769124 1.024265 4.120736 32 1 0 0.436630 1.894364 3.563780 33 1 0 0.328706 1.875104 6.057110 34 8 0 1.041589 -0.005262 7.585522 35 6 0 1.470175 -1.104979 8.372475 36 1 0 0.888669 -2.010178 8.152510 37 1 0 2.537069 -1.317298 8.222656 38 1 0 1.303212 -0.813063 9.410890 39 1 0 1.982751 -2.096108 6.079999 40 1 0 2.082042 -2.067525 3.623119 41 1 0 1.787431 -1.000383 1.533073 42 1 0 0.470503 -0.903888 -0.389170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426210 0.000000 3 C 2.346877 1.428700 0.000000 4 O 2.772876 2.347390 1.416624 0.000000 5 C 2.470063 2.825883 2.378895 1.429893 0.000000 6 C 1.530435 2.419967 2.807587 2.393692 1.523948 7 H 2.156385 2.673119 3.191021 2.653051 2.144422 8 O 2.422630 3.667971 4.101314 3.656392 2.427429 9 C 2.871740 4.180475 4.987960 4.758832 3.710037 10 C 2.465588 3.740982 4.811777 5.028786 4.251424 11 C 1.517845 2.421318 3.697776 4.174679 3.819491 12 O 2.456231 2.939937 4.246463 5.080159 4.923983 13 H 2.605675 2.575874 3.885466 4.888504 5.010827 14 H 2.149842 2.670885 4.000722 4.340669 4.123634 15 H 2.688149 4.017200 4.924086 5.231936 4.383243 16 O 3.736740 4.850192 6.059523 6.325374 5.602303 17 H 3.889309 4.834544 6.126321 6.597342 6.035252 18 O 3.486705 4.513431 5.393100 5.031611 4.167733 19 C 4.844440 5.883660 6.810936 6.430824 5.524379 20 H 5.396528 6.544366 7.338568 6.837006 5.762754 21 H 5.102990 6.161089 7.235446 7.048691 6.192126 22 H 5.417494 6.274302 7.182934 6.721622 5.947776 23 H 3.826465 5.192799 5.918698 5.629566 4.438135 24 H 2.755035 3.260595 2.685959 2.092974 1.101970 25 H 3.444522 3.794293 3.290536 2.034417 1.092537 26 C 3.663805 2.381948 1.502567 2.375454 3.684935 27 C 4.652734 3.430231 2.519323 3.490471 4.726022 28 C 5.922337 4.605070 3.811456 4.656785 5.985603 29 C 6.343109 4.948336 4.309754 4.956699 6.364737 30 C 5.650814 4.279252 3.797283 4.235556 5.627273 31 C 4.322632 3.002459 2.520108 2.930630 4.285201 32 H 4.063241 2.912038 2.713797 2.771563 3.968423 33 H 6.353702 5.022716 4.678960 4.954257 6.303143 34 O 7.665437 6.256657 5.670355 6.264326 7.683870 35 C 8.582465 7.192739 6.532972 7.228728 8.628280 36 H 8.453495 7.078746 6.536332 7.417304 8.769011 37 H 8.718076 7.382353 6.535931 7.143352 8.522237 38 H 9.544831 8.138586 7.524425 8.165615 9.580893 39 H 6.743677 5.480200 4.668717 5.555024 6.829615 40 H 4.679272 3.668718 2.725998 3.765715 4.790740 41 H 2.578874 2.058902 1.105211 2.059823 2.625745 42 H 1.103836 2.071388 2.595264 3.144946 2.704552 6 7 8 9 10 6 C 0.000000 7 H 1.096125 0.000000 8 O 1.427693 2.079960 0.000000 9 C 2.365958 2.623929 1.416129 0.000000 10 C 2.853270 3.231846 2.424502 1.543175 0.000000 11 C 2.491093 2.730869 2.881856 2.528874 1.530262 12 O 3.777629 4.085646 4.162622 3.751038 2.373717 13 H 4.024212 4.243329 4.692217 4.454026 3.216717 14 H 2.737634 2.517490 3.272680 2.784620 2.153399 15 H 3.224248 3.887925 2.658567 2.147358 1.102377 16 O 4.140077 4.289094 3.650130 2.411323 1.416836 17 H 4.606900 4.775870 4.328544 3.231802 1.923269 18 O 2.792666 2.451820 2.304094 1.407734 2.439030 19 C 4.196406 3.828400 3.501061 2.393057 3.302833 20 H 4.583419 4.361078 3.613784 2.658722 3.809192 21 H 4.760971 4.480919 4.072407 2.744144 3.171146 22 H 4.688140 4.083178 4.220723 3.289319 4.178675 23 H 3.277795 3.612545 2.010721 1.097252 2.176966 24 H 2.165655 3.061944 2.652033 3.996248 4.415087 25 H 2.184714 2.474358 2.772904 4.077947 4.928674 26 C 4.168453 4.302739 5.532130 6.345376 6.092974 27 C 5.324761 5.601614 6.606371 7.448655 7.057476 28 C 6.579505 6.726711 7.910345 8.711126 8.297661 29 C 6.868110 6.790291 8.271260 8.999597 8.670230 30 C 6.007448 5.753798 7.434579 8.102861 7.899078 31 C 4.623434 4.414358 6.050013 6.748949 6.603402 32 H 4.128557 3.697327 5.539403 6.160003 6.163571 33 H 6.600998 6.185002 8.021115 8.613706 8.475905 34 O 8.182308 8.036858 9.595381 10.292219 9.949276 35 C 9.200191 9.170993 10.583300 11.318634 10.890383 36 H 9.238414 9.277241 10.589897 11.255756 10.686015 37 H 9.257327 9.310543 10.609528 11.458249 11.102335 38 H 10.131993 10.032332 11.532090 12.239162 11.823385 39 H 7.471899 7.701618 8.754148 9.572586 9.090323 40 H 5.441106 5.914622 6.587169 7.470664 7.013199 41 H 3.186796 3.857251 4.239214 5.195774 4.922035 42 H 2.156162 3.062125 2.658781 3.234820 2.701626 11 12 13 14 15 11 C 0.000000 12 O 1.425180 0.000000 13 H 1.942659 0.970917 0.000000 14 H 1.099224 2.082790 2.334216 0.000000 15 H 2.141381 2.590361 3.466673 3.050198 0.000000 16 O 2.437244 2.819516 3.707345 2.672637 2.075999 17 H 2.463054 2.327621 3.197946 2.747204 2.381505 18 O 2.989417 4.284560 4.852554 2.686640 3.357395 19 C 4.124409 5.245741 5.894477 3.758969 4.175684 20 H 4.843305 5.986975 6.696916 4.646689 4.480455 21 H 4.097169 4.980459 5.697309 3.770976 4.029703 22 H 4.735606 5.874392 6.407988 4.146763 5.133333 23 H 3.476086 4.538825 5.335915 3.806470 2.441867 24 H 4.149544 5.090099 5.242405 4.696190 4.267127 25 H 4.657090 5.870148 5.990100 4.819964 5.133721 26 C 4.801379 5.137456 4.532975 4.918443 6.273587 27 C 5.778153 5.860194 5.190871 6.032359 7.079738 28 C 6.939366 6.936923 6.165584 7.075346 8.379224 29 C 7.247289 7.343385 6.530252 7.169371 8.919962 30 C 6.487984 6.775404 6.014639 6.250864 8.290977 31 C 5.247721 5.683457 5.025411 5.063749 6.991165 32 H 4.871682 5.510731 4.951430 4.513215 6.691084 33 H 7.068016 7.406287 6.645923 6.677899 8.973821 34 O 8.497086 8.534855 7.677671 8.351783 10.230307 35 C 9.448442 9.354801 8.481976 9.414008 11.064202 36 H 9.234902 8.981257 8.084605 9.265154 10.805553 37 H 9.721607 9.693239 8.870827 9.768906 11.203998 38 H 10.359789 10.264335 9.370987 10.255832 12.044586 39 H 7.758602 7.635573 6.858757 7.975666 9.079810 40 H 5.853537 5.839088 5.253505 6.294759 6.865773 41 H 3.979354 4.358524 4.085967 4.538254 4.783720 42 H 2.144138 2.678004 2.924415 3.056409 2.452009 16 17 18 19 20 16 O 0.000000 17 H 0.972151 0.000000 18 O 2.827910 3.640338 0.000000 19 C 3.117800 3.994013 1.421670 0.000000 20 H 3.721800 4.668423 2.087694 1.100576 0.000000 21 H 2.525298 3.335182 2.088262 1.094719 1.791357 22 H 3.969697 4.751487 2.022705 1.092979 1.783817 23 H 2.709300 3.616714 2.065531 2.465219 2.300729 24 H 5.823529 6.227063 4.758233 6.072417 6.199967 25 H 6.214691 6.758937 4.343231 5.588543 5.703311 26 C 7.231112 7.189867 6.579173 7.973469 8.590022 27 C 8.198076 8.061250 7.820813 9.222166 9.817833 28 C 9.366101 9.174054 8.971418 10.351553 11.002972 29 C 9.656943 9.487024 9.042517 10.372812 11.089160 30 C 8.844539 8.752981 7.982891 9.270187 10.009280 31 C 7.615649 7.595807 6.688621 8.013718 8.713206 32 H 7.117105 7.185075 5.919768 7.192798 7.909807 33 H 9.332806 9.257508 8.325396 9.536073 10.312943 34 O 10.878671 10.672216 10.262120 11.559193 12.308752 35 C 11.843182 11.581740 11.405366 12.731555 13.461884 36 H 11.590605 11.250419 11.417989 12.739674 13.493049 37 H 12.147203 11.936243 11.624846 12.988171 13.649140 38 H 12.733425 12.461439 12.250165 13.547997 14.305304 39 H 10.160749 9.921086 9.918543 11.305594 11.939345 40 H 8.198310 8.046210 8.029630 9.435622 9.962116 41 H 6.229340 6.267279 5.856699 7.262521 7.696480 42 H 4.030762 4.134727 4.179568 5.472430 5.883318 21 22 23 24 25 21 H 0.000000 22 H 1.787719 0.000000 23 H 2.742702 3.495682 0.000000 24 H 6.666517 6.638574 4.557043 0.000000 25 H 6.402268 5.903207 4.687971 1.783497 0.000000 26 C 8.383765 8.216871 7.327365 4.055262 4.409537 27 C 9.576245 9.527822 8.383515 4.840916 5.477188 28 C 10.699503 10.570175 9.681618 6.175195 6.646172 29 C 10.754476 10.447698 10.027199 6.771768 6.906797 30 C 9.698539 9.255958 9.156367 6.229990 6.086216 31 C 8.466154 8.070880 7.791409 4.927242 4.804929 32 H 7.697425 7.158499 7.214432 4.801521 4.365829 33 H 9.982253 9.398939 9.682131 7.016381 6.650938 34 O 11.931971 11.566971 11.334239 8.112705 8.169486 35 C 13.070510 12.805939 12.335237 8.917633 9.162728 36 H 12.994844 12.876497 12.263625 8.990587 9.413874 37 H 13.380365 13.104906 12.436306 8.722319 9.012005 38 H 13.889088 13.561723 13.272786 9.921407 10.069764 39 H 11.622452 11.569023 10.511296 6.893003 7.509488 40 H 9.752781 9.854329 8.324711 4.656555 5.613826 41 H 7.636016 7.767122 6.008472 2.453816 3.607166 42 H 5.671488 6.180226 3.977641 2.525075 3.740800 26 27 28 29 30 26 C 0.000000 27 C 1.392310 0.000000 28 C 2.432374 1.398448 0.000000 29 C 2.807232 2.414479 1.398757 0.000000 30 C 2.423415 2.781148 2.425005 1.405134 0.000000 31 C 1.403436 2.406816 2.795535 2.419330 1.386079 32 H 2.153491 3.388600 3.880797 3.404275 2.146451 33 H 3.415527 3.866465 3.398151 2.145972 1.085528 34 O 4.168372 3.696319 2.447531 1.364292 2.343139 35 C 5.055984 4.231260 2.834406 2.389066 3.649482 36 H 5.117894 4.164631 2.826308 2.721122 4.028036 37 H 5.114303 4.162480 2.825521 2.719197 4.024220 38 H 6.030722 5.291216 3.901175 3.264569 4.355333 39 H 3.405891 2.150058 1.083824 2.167919 3.415976 40 H 2.150285 1.087674 2.147705 3.395498 3.868807 41 H 2.163330 2.624164 4.020939 4.823672 4.585780 42 H 3.979353 4.708617 6.056715 6.699874 6.205379 31 32 33 34 35 31 C 0.000000 32 H 1.085276 0.000000 33 H 2.160425 2.495739 0.000000 34 O 3.624762 4.488760 2.525870 0.000000 35 C 4.806499 5.760887 3.942684 1.418576 0.000000 36 H 5.047507 6.042039 4.449682 2.089150 1.098144 37 H 5.043242 6.035871 4.444984 2.088980 1.098083 38 H 5.625544 6.501525 4.407238 2.013196 1.091512 39 H 3.879218 4.964445 4.301966 2.742996 2.549611 40 H 3.395666 4.290392 4.954071 4.586514 4.884389 41 H 3.439789 3.785233 5.555467 6.178890 6.847554 42 H 4.913879 4.843261 7.021213 8.045457 8.820782 36 37 38 39 40 36 H 0.000000 37 H 1.789476 0.000000 38 H 1.785623 1.785653 0.000000 39 H 2.345144 2.346229 3.633568 0.000000 40 H 4.684315 4.682481 5.973152 2.459052 0.000000 41 H 6.756064 6.738910 7.894907 4.681164 2.365138 42 H 8.623168 8.865954 9.835793 6.749698 4.477675 41 42 41 H 0.000000 42 H 2.332087 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348324 0.250748 -0.680439 2 8 0 -0.001505 0.442136 -0.261624 3 6 0 -0.852618 -0.547715 -0.842128 4 8 0 -0.445768 -1.853208 -0.472017 5 6 0 0.888679 -2.168132 -0.877811 6 6 0 1.829483 -1.140179 -0.260870 7 1 0 1.778731 -1.226143 0.830699 8 8 0 3.167640 -1.348685 -0.712722 9 6 0 4.084323 -0.433941 -0.139697 10 6 0 3.687671 1.010693 -0.509952 11 6 0 2.251886 1.307537 -0.071650 12 8 0 1.949096 2.626809 -0.517722 13 1 0 1.027873 2.803381 -0.267020 14 1 0 2.195839 1.248971 1.024580 15 1 0 3.727064 1.091041 -1.608691 16 8 0 4.608628 1.909087 0.083472 17 1 0 4.215938 2.792812 -0.016038 18 8 0 4.115230 -0.616643 1.255788 19 6 0 5.400948 -0.530181 1.856289 20 1 0 6.103595 -1.238314 1.391422 21 1 0 5.808551 0.483521 1.787900 22 1 0 5.269205 -0.802386 2.906599 23 1 0 5.058846 -0.678707 -0.580555 24 1 0 0.978696 -2.152406 -1.975986 25 1 0 1.094871 -3.180850 -0.523516 26 6 0 -2.256305 -0.319750 -0.356945 27 6 0 -3.266574 0.054184 -1.239021 28 6 0 -4.572861 0.279710 -0.793590 29 6 0 -4.870155 0.126466 0.564590 30 6 0 -3.856626 -0.251017 1.461623 31 6 0 -2.567025 -0.470398 1.003346 32 1 0 -1.786205 -0.766160 1.696649 33 1 0 -4.111226 -0.365626 2.510629 34 8 0 -6.103331 0.317475 1.116029 35 6 0 -7.170774 0.694572 0.261206 36 1 0 -6.975039 1.657616 -0.228849 37 1 0 -7.362201 -0.067352 -0.506005 38 1 0 -8.048933 0.788686 0.902594 39 1 0 -5.337111 0.568438 -1.505792 40 1 0 -3.042329 0.173985 -2.296563 41 1 0 -0.789089 -0.450952 -1.941261 42 1 0 1.402761 0.329090 -1.780145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7420887 0.1115200 0.1071713 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.3970840147 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002738 -0.000062 0.000051 Ang= 0.31 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) = -1110.13698942 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0089 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 0.000012799 0.000002127 0.000009366 2 8 -0.000072778 0.000013942 -0.000022913 3 6 0.000133481 0.000062917 -0.000016694 4 8 -0.000043726 -0.000050797 0.000053997 5 6 -0.000011307 0.000007520 -0.000031309 6 6 -0.000006750 -0.000001549 0.000081887 7 1 -0.000000793 0.000001133 -0.000005917 8 8 0.000043977 0.000005637 -0.000065705 9 6 -0.000052790 0.000050697 -0.000041468 10 6 -0.000016049 0.000005051 0.000009957 11 6 -0.000001230 0.000005521 -0.000016722 12 8 0.000001989 -0.000010853 0.000025334 13 1 -0.000005258 -0.000004401 -0.000007265 14 1 -0.000000449 0.000003872 0.000007259 15 1 -0.000004354 -0.000005756 0.000000223 16 8 0.000034458 -0.000016306 0.000015847 17 1 0.000009037 0.000019266 -0.000002258 18 8 -0.000011450 -0.000071097 0.000022559 19 6 0.000032463 0.000027559 -0.000016675 20 1 -0.000002406 -0.000002719 0.000009287 21 1 -0.000002032 -0.000000810 0.000006544 22 1 -0.000008959 0.000004645 -0.000005878 23 1 0.000005063 -0.000006787 -0.000000778 24 1 -0.000002733 -0.000000012 0.000003087 25 1 -0.000001717 -0.000003828 0.000004697 26 6 0.000020577 -0.000115682 -0.000000698 27 6 -0.000007030 0.000058181 -0.000077183 28 6 -0.000034640 0.000059451 0.000065672 29 6 0.000037658 -0.000094528 -0.000013845 30 6 -0.000002290 0.000029725 -0.000085430 31 6 -0.000026701 0.000046079 0.000080908 32 1 -0.000003068 -0.000003733 -0.000004403 33 1 0.000002021 -0.000000666 0.000006373 34 8 -0.000010288 0.000016141 0.000004372 35 6 0.000001500 -0.000012219 0.000003653 36 1 -0.000000162 0.000004890 0.000003584 37 1 -0.000000394 0.000003136 0.000004769 38 1 -0.000000828 -0.000004213 0.000000794 39 1 0.000009574 0.000001660 -0.000014707 40 1 -0.000001803 -0.000004708 0.000005531 41 1 -0.000012184 -0.000015655 0.000004861 42 1 -0.000000429 -0.000002832 -0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133481 RMS 0.000032240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072490 RMS 0.000014322 Search for a local minimum. Step number 11 out of a maximum of 243 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 5 6 7 8 9 10 11 DE= -1.76D-06 DEPred=-8.64D-07 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-02 DXNew= 1.4270D+00 9.4390D-02 Trust test= 2.03D+00 RLast= 3.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00386 0.00654 0.00687 0.01092 Eigenvalues --- 0.01279 0.01488 0.01594 0.01598 0.01656 Eigenvalues --- 0.01830 0.01912 0.02189 0.02619 0.02661 Eigenvalues --- 0.02798 0.02812 0.02817 0.02835 0.02841 Eigenvalues --- 0.02845 0.02860 0.03243 0.04028 0.04356 Eigenvalues --- 0.04859 0.04945 0.05114 0.05400 0.05473 Eigenvalues --- 0.05917 0.06216 0.06519 0.06721 0.06788 Eigenvalues --- 0.06860 0.07026 0.07273 0.07729 0.09328 Eigenvalues --- 0.09885 0.10063 0.10120 0.10202 0.10617 Eigenvalues --- 0.10665 0.11318 0.11443 0.12365 0.14287 Eigenvalues --- 0.15108 0.15492 0.15982 0.15994 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16010 0.16028 Eigenvalues --- 0.16110 0.16139 0.16206 0.16940 0.17840 Eigenvalues --- 0.19225 0.19639 0.20363 0.20967 0.22000 Eigenvalues --- 0.23029 0.23483 0.23900 0.24962 0.25003 Eigenvalues --- 0.25112 0.27465 0.28286 0.28409 0.28656 Eigenvalues --- 0.28981 0.30865 0.31587 0.31660 0.31706 Eigenvalues --- 0.31748 0.31787 0.31867 0.31892 0.31929 Eigenvalues --- 0.31976 0.32002 0.32026 0.32073 0.32131 Eigenvalues --- 0.32477 0.33316 0.33334 0.33419 0.33594 Eigenvalues --- 0.38167 0.39368 0.40119 0.40323 0.40981 Eigenvalues --- 0.41674 0.43014 0.43228 0.43539 0.44387 Eigenvalues --- 0.44589 0.50305 0.50364 0.50946 0.54894 Eigenvalues --- 0.56197 0.56605 0.59198 0.59374 0.64313 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.89036047D-07. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.64323 -0.57896 -0.35808 -0.00154 0.50249 RFO-DIIS coefs: -0.19181 -0.05823 0.04291 0.00000 Iteration 1 RMS(Cart)= 0.00413335 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69515 -0.00002 -0.00012 0.00007 -0.00004 2.69510 R2 2.89210 -0.00001 -0.00010 0.00005 -0.00005 2.89205 R3 2.86831 -0.00001 -0.00009 0.00004 -0.00005 2.86826 R4 2.08595 0.00000 -0.00004 0.00004 -0.00000 2.08594 R5 2.69985 0.00006 0.00009 0.00011 0.00019 2.70004 R6 2.67703 -0.00007 -0.00017 -0.00007 -0.00024 2.67679 R7 2.83944 -0.00002 0.00002 -0.00005 -0.00004 2.83940 R8 2.08855 0.00001 0.00001 0.00001 0.00002 2.08857 R9 2.70211 0.00002 0.00004 0.00006 0.00010 2.70220 R10 2.87984 -0.00001 -0.00011 0.00000 -0.00011 2.87974 R11 2.08242 -0.00000 0.00001 -0.00001 -0.00000 2.08242 R12 2.06460 -0.00001 -0.00005 0.00003 -0.00002 2.06458 R13 2.07138 -0.00000 -0.00004 0.00000 -0.00003 2.07134 R14 2.69795 0.00006 0.00036 -0.00003 0.00033 2.69828 R15 2.67610 0.00003 0.00023 -0.00001 0.00023 2.67632 R16 2.91618 0.00000 0.00015 -0.00016 -0.00001 2.91617 R17 2.66023 -0.00004 -0.00011 -0.00012 -0.00023 2.66000 R18 2.07351 0.00000 -0.00006 0.00005 -0.00001 2.07350 R19 2.89178 0.00001 0.00003 0.00001 0.00005 2.89183 R20 2.08319 0.00000 0.00006 -0.00004 0.00002 2.08321 R21 2.67743 -0.00004 -0.00029 0.00007 -0.00022 2.67721 R22 2.69320 0.00002 0.00001 0.00003 0.00004 2.69324 R23 2.07723 0.00001 0.00008 -0.00005 0.00003 2.07726 R24 1.83477 -0.00001 -0.00014 0.00010 -0.00004 1.83473 R25 1.83710 -0.00002 -0.00019 0.00012 -0.00008 1.83702 R26 2.68657 0.00001 0.00020 -0.00015 0.00005 2.68661 R27 2.07979 -0.00001 -0.00011 0.00005 -0.00006 2.07973 R28 2.06872 0.00000 -0.00008 0.00011 0.00003 2.06875 R29 2.06543 0.00000 0.00003 -0.00002 0.00000 2.06543 R30 2.63108 -0.00007 -0.00035 0.00009 -0.00026 2.63082 R31 2.65211 0.00005 0.00002 0.00015 0.00017 2.65228 R32 2.64268 0.00004 -0.00012 0.00022 0.00011 2.64279 R33 2.05541 0.00000 -0.00004 0.00004 0.00000 2.05541 R34 2.64327 -0.00006 -0.00036 0.00015 -0.00022 2.64305 R35 2.04813 -0.00001 0.00005 -0.00007 -0.00001 2.04812 R36 2.65532 0.00004 0.00001 0.00014 0.00014 2.65546 R37 2.57814 0.00002 -0.00002 0.00008 0.00006 2.57820 R38 2.61931 -0.00006 -0.00042 0.00017 -0.00025 2.61906 R39 2.05135 0.00000 0.00003 -0.00001 0.00002 2.05137 R40 2.05087 0.00000 -0.00002 0.00003 0.00001 2.05088 R41 2.68072 0.00001 0.00000 0.00005 0.00005 2.68077 R42 2.07519 -0.00001 -0.00006 0.00004 -0.00002 2.07517 R43 2.07508 -0.00000 -0.00005 0.00003 -0.00001 2.07506 R44 2.06266 -0.00000 0.00004 -0.00002 0.00002 2.06267 A1 1.91666 -0.00000 0.00000 0.00002 0.00003 1.91669 A2 1.93072 -0.00001 -0.00007 0.00002 -0.00005 1.93067 A3 1.90679 0.00000 0.00002 -0.00000 0.00002 1.90681 A4 1.91310 0.00000 -0.00006 0.00005 -0.00002 1.91309 A5 1.89877 0.00000 0.00006 -0.00005 0.00000 1.89877 A6 1.89739 0.00000 0.00005 -0.00004 0.00002 1.89740 A7 1.93000 -0.00002 -0.00011 0.00006 -0.00006 1.92995 A8 1.94039 0.00000 -0.00001 -0.00002 -0.00003 1.94036 A9 1.89674 -0.00001 -0.00012 -0.00001 -0.00014 1.89661 A10 1.88513 0.00000 0.00004 -0.00003 0.00001 1.88513 A11 1.90049 -0.00001 -0.00009 -0.00001 -0.00009 1.90039 A12 1.90075 0.00001 0.00023 -0.00000 0.00023 1.90098 A13 1.94072 0.00000 -0.00005 0.00008 0.00003 1.94075 A14 1.97888 -0.00001 0.00004 0.00000 0.00004 1.97891 A15 1.88882 0.00001 0.00004 -0.00002 0.00002 1.88883 A16 1.93468 -0.00001 0.00004 -0.00006 -0.00002 1.93467 A17 1.86320 -0.00000 -0.00007 0.00001 -0.00006 1.86314 A18 1.92131 0.00000 -0.00006 0.00001 -0.00004 1.92127 A19 1.95785 -0.00000 0.00010 -0.00002 0.00007 1.95792 A20 1.89756 0.00000 -0.00004 0.00007 0.00003 1.89759 A21 1.88386 -0.00000 0.00005 -0.00002 0.00004 1.88389 A22 1.90681 -0.00000 0.00010 -0.00000 0.00010 1.90691 A23 1.91840 0.00000 -0.00007 -0.00001 -0.00008 1.91831 A24 1.89828 0.00000 0.00025 -0.00008 0.00017 1.89845 A25 1.93050 -0.00001 -0.00013 0.00005 -0.00008 1.93042 A26 1.92529 -0.00000 -0.00019 0.00006 -0.00013 1.92516 A27 1.96527 -0.00002 -0.00022 0.00002 -0.00020 1.96506 A28 1.91902 -0.00000 -0.00006 0.00006 -0.00000 1.91902 A29 1.90869 -0.00000 -0.00012 0.00023 0.00012 1.90880 A30 1.84236 -0.00001 -0.00031 0.00021 -0.00010 1.84226 A31 1.94441 -0.00001 0.00001 -0.00031 -0.00030 1.94411 A32 1.91847 0.00001 0.00022 -0.00013 0.00009 1.91856 A33 1.92819 0.00001 0.00025 -0.00004 0.00021 1.92840 A34 1.93269 0.00001 0.00000 -0.00000 -0.00000 1.93268 A35 1.87359 0.00000 0.00008 0.00002 0.00011 1.87369 A36 1.90289 -0.00001 0.00012 -0.00031 -0.00019 1.90270 A37 1.88059 -0.00000 -0.00010 0.00009 -0.00001 1.88058 A38 1.94648 -0.00000 -0.00008 0.00007 -0.00001 1.94648 A39 1.92625 0.00000 -0.00003 0.00014 0.00012 1.92636 A40 1.88452 0.00000 0.00017 -0.00008 0.00009 1.88461 A41 1.97414 -0.00001 -0.00000 -0.00003 -0.00003 1.97410 A42 1.90980 -0.00000 -0.00001 -0.00003 -0.00004 1.90976 A43 1.86425 0.00001 0.00002 0.00002 0.00003 1.86428 A44 1.89985 0.00000 -0.00014 0.00013 -0.00001 1.89984 A45 1.92904 0.00000 -0.00003 0.00000 -0.00003 1.92901 A46 1.86409 0.00001 0.00008 -0.00001 0.00007 1.86416 A47 1.84520 -0.00000 0.00016 -0.00009 0.00007 1.84527 A48 2.01604 0.00001 0.00020 -0.00027 -0.00008 2.01596 A49 1.93889 -0.00001 -0.00010 0.00008 -0.00002 1.93887 A50 1.94621 -0.00001 -0.00017 0.00001 -0.00016 1.94605 A51 1.85641 0.00002 0.00022 -0.00015 0.00007 1.85648 A52 1.90890 0.00000 0.00018 -0.00005 0.00014 1.90904 A53 1.89928 -0.00000 0.00001 0.00006 0.00007 1.89934 A54 1.91296 -0.00001 -0.00015 0.00005 -0.00010 1.91286 A55 2.11068 0.00002 0.00033 -0.00005 0.00027 2.11094 A56 2.09846 -0.00002 -0.00034 0.00007 -0.00028 2.09819 A57 2.07400 0.00000 0.00003 -0.00002 0.00002 2.07402 A58 2.11684 -0.00000 -0.00008 0.00005 -0.00003 2.11680 A59 2.08975 0.00001 0.00008 0.00000 0.00008 2.08983 A60 2.07660 -0.00001 0.00001 -0.00005 -0.00005 2.07656 A61 2.08305 0.00001 0.00015 -0.00008 0.00007 2.08312 A62 2.08556 -0.00002 -0.00014 -0.00003 -0.00017 2.08539 A63 2.11457 0.00001 -0.00001 0.00010 0.00010 2.11467 A64 2.08978 -0.00001 -0.00013 0.00006 -0.00007 2.08971 A65 2.17638 0.00003 -0.00001 0.00021 0.00020 2.17659 A66 2.01702 -0.00002 0.00013 -0.00027 -0.00013 2.01688 A67 2.09734 0.00000 0.00007 -0.00003 0.00004 2.09737 A68 2.06702 -0.00001 -0.00019 0.00004 -0.00015 2.06687 A69 2.11883 0.00000 0.00012 -0.00001 0.00011 2.11894 A70 2.10536 -0.00000 -0.00004 0.00002 -0.00002 2.10534 A71 2.08191 -0.00000 -0.00004 -0.00004 -0.00008 2.08183 A72 2.09591 0.00001 0.00008 0.00002 0.00010 2.09600 A73 2.06441 0.00002 -0.00034 0.00045 0.00011 2.06452 A74 1.94756 -0.00000 -0.00002 0.00003 0.00000 1.94757 A75 1.94738 0.00000 -0.00000 -0.00001 -0.00002 1.94737 A76 1.84858 0.00000 0.00013 -0.00010 0.00002 1.84860 A77 1.90475 0.00000 0.00015 -0.00006 0.00009 1.90484 A78 1.90711 -0.00000 -0.00012 0.00005 -0.00007 1.90704 A79 1.90724 -0.00000 -0.00015 0.00011 -0.00004 1.90720 D1 -1.03430 0.00000 -0.00015 0.00015 -0.00000 -1.03431 D2 3.13495 0.00000 -0.00003 0.00006 0.00003 3.13498 D3 1.04689 0.00000 -0.00007 0.00009 0.00003 1.04692 D4 1.00571 0.00001 0.00004 -0.00006 -0.00003 1.00569 D5 -1.05572 0.00000 -0.00035 0.00005 -0.00030 -1.05602 D6 3.11261 0.00000 -0.00013 -0.00002 -0.00015 3.11246 D7 3.13020 -0.00000 -0.00008 0.00001 -0.00008 3.13012 D8 1.06877 -0.00001 -0.00047 0.00012 -0.00035 1.06842 D9 -1.04608 -0.00001 -0.00025 0.00005 -0.00020 -1.04628 D10 -1.08040 0.00000 -0.00002 -0.00004 -0.00006 -1.08046 D11 3.14136 -0.00000 -0.00041 0.00007 -0.00034 3.14102 D12 1.02651 -0.00000 -0.00019 0.00000 -0.00019 1.02632 D13 3.09973 -0.00000 -0.00009 0.00010 0.00001 3.09974 D14 -1.12441 0.00000 0.00004 0.00005 0.00009 -1.12432 D15 1.03438 -0.00000 -0.00001 0.00001 -0.00000 1.03438 D16 0.98369 0.00000 -0.00001 0.00003 0.00002 0.98371 D17 3.04274 0.00001 0.00012 -0.00003 0.00010 3.04283 D18 -1.08165 0.00000 0.00007 -0.00006 0.00000 -1.08165 D19 -1.08975 -0.00000 -0.00007 0.00009 0.00001 -1.08974 D20 0.96930 0.00000 0.00005 0.00003 0.00009 0.96939 D21 3.12809 -0.00000 0.00000 -0.00000 -0.00000 3.12809 D22 1.03490 0.00002 0.00017 -0.00011 0.00006 1.03496 D23 3.12633 -0.00000 -0.00002 -0.00014 -0.00016 3.12617 D24 -1.04949 -0.00001 -0.00012 -0.00008 -0.00020 -1.04969 D25 -1.04252 -0.00001 -0.00001 -0.00003 -0.00003 -1.04255 D26 -3.13173 0.00001 0.00021 0.00001 0.00022 -3.13151 D27 1.03252 0.00001 0.00018 -0.00008 0.00010 1.03262 D28 2.00114 0.00001 0.00600 0.00021 0.00621 2.00735 D29 -1.13058 0.00001 0.00534 0.00003 0.00537 -1.12521 D30 -2.16595 0.00000 0.00586 0.00017 0.00603 -2.15992 D31 0.98552 -0.00000 0.00520 -0.00001 0.00519 0.99071 D32 -0.07158 0.00001 0.00606 0.00021 0.00627 -0.06531 D33 3.07989 0.00001 0.00540 0.00003 0.00543 3.08532 D34 1.01144 0.00001 -0.00018 0.00015 -0.00002 1.01142 D35 -1.09711 0.00001 -0.00016 0.00019 0.00003 -1.09708 D36 3.12220 0.00001 -0.00008 0.00012 0.00004 3.12224 D37 -0.96837 0.00000 0.00019 -0.00007 0.00012 -0.96825 D38 1.09853 0.00000 0.00048 -0.00013 0.00035 1.09887 D39 -3.06769 0.00000 0.00032 -0.00008 0.00024 -3.06744 D40 1.14848 0.00000 0.00023 -0.00015 0.00008 1.14856 D41 -3.06782 0.00000 0.00052 -0.00021 0.00031 -3.06751 D42 -0.95084 -0.00000 0.00036 -0.00015 0.00021 -0.95064 D43 -3.01930 0.00000 0.00020 -0.00006 0.00013 -3.01916 D44 -0.95240 0.00000 0.00049 -0.00012 0.00036 -0.95204 D45 1.16457 0.00000 0.00033 -0.00007 0.00026 1.16483 D46 1.08726 -0.00000 0.00040 -0.00015 0.00025 1.08751 D47 -3.11738 -0.00000 0.00034 -0.00015 0.00019 -3.11719 D48 -1.01646 -0.00000 0.00044 -0.00018 0.00026 -1.01620 D49 -1.04860 0.00001 -0.00018 0.00003 -0.00015 -1.04875 D50 1.09158 -0.00001 -0.00029 -0.00016 -0.00045 1.09112 D51 -3.11702 0.00000 -0.00023 0.00003 -0.00020 -3.11722 D52 0.98372 0.00000 -0.00009 0.00008 -0.00001 0.98371 D53 -1.06482 -0.00000 -0.00002 -0.00004 -0.00006 -1.06488 D54 3.13156 -0.00000 -0.00011 -0.00004 -0.00015 3.13141 D55 -1.13523 0.00001 0.00010 -0.00005 0.00004 -1.13519 D56 3.09941 0.00001 0.00016 -0.00017 -0.00000 3.09941 D57 1.01261 0.00001 0.00008 -0.00018 -0.00010 1.01252 D58 3.00465 -0.00000 -0.00038 0.00030 -0.00008 3.00457 D59 0.95611 -0.00000 -0.00031 0.00018 -0.00013 0.95598 D60 -1.13069 -0.00000 -0.00040 0.00017 -0.00022 -1.13091 D61 2.44452 -0.00002 -0.00152 -0.00056 -0.00208 2.44244 D62 -1.71371 -0.00003 -0.00167 -0.00052 -0.00220 -1.71591 D63 0.42401 -0.00002 -0.00122 -0.00093 -0.00214 0.42187 D64 -0.95780 -0.00000 0.00018 -0.00007 0.00011 -0.95769 D65 -3.08613 -0.00000 0.00008 0.00000 0.00008 -3.08605 D66 1.11390 -0.00000 0.00018 -0.00008 0.00010 1.11400 D67 1.08644 0.00001 0.00022 0.00000 0.00023 1.08667 D68 -1.04189 0.00001 0.00012 0.00008 0.00020 -1.04169 D69 -3.12505 0.00000 0.00023 -0.00001 0.00022 -3.12483 D70 -3.08020 0.00001 0.00008 0.00028 0.00036 -3.07984 D71 1.07465 0.00001 -0.00002 0.00036 0.00033 1.07499 D72 -1.00850 0.00000 0.00008 0.00027 0.00035 -1.00815 D73 -2.93712 0.00000 0.00027 0.00030 0.00057 -2.93655 D74 -0.79754 0.00001 0.00030 0.00013 0.00043 -0.79712 D75 1.29223 0.00000 0.00011 0.00038 0.00049 1.29271 D76 1.03684 -0.00000 -0.00001 0.00007 0.00006 1.03690 D77 3.10767 0.00000 0.00020 -0.00003 0.00017 3.10784 D78 -1.11135 0.00001 0.00003 0.00013 0.00016 -1.11119 D79 -0.96978 0.00000 -0.00068 0.00015 -0.00054 -0.97032 D80 1.16449 0.00000 -0.00063 0.00015 -0.00048 1.16401 D81 -3.03397 -0.00000 -0.00077 0.00012 -0.00065 -3.03462 D82 -3.13165 -0.00000 -0.00054 -0.00013 -0.00067 -3.13232 D83 0.01103 -0.00000 -0.00027 -0.00034 -0.00060 0.01043 D84 0.00020 0.00000 0.00011 0.00004 0.00016 0.00036 D85 -3.14030 0.00000 0.00038 -0.00016 0.00022 -3.14008 D86 3.13192 0.00000 0.00043 0.00022 0.00064 3.13256 D87 -0.01463 0.00000 0.00037 0.00036 0.00072 -0.01391 D88 -0.00000 -0.00000 -0.00022 0.00005 -0.00018 -0.00018 D89 3.13664 0.00000 -0.00029 0.00018 -0.00010 3.13653 D90 -0.00011 0.00000 0.00023 -0.00016 0.00006 -0.00005 D91 -3.14011 0.00000 0.00011 -0.00001 0.00010 -3.14001 D92 3.14040 0.00000 -0.00004 0.00004 -0.00000 3.14040 D93 0.00040 0.00000 -0.00016 0.00020 0.00003 0.00044 D94 -0.00019 -0.00000 -0.00045 0.00019 -0.00026 -0.00045 D95 -3.14109 -0.00000 -0.00062 0.00022 -0.00040 -3.14149 D96 3.13979 -0.00000 -0.00033 0.00003 -0.00030 3.13949 D97 -0.00112 -0.00001 -0.00049 0.00006 -0.00044 -0.00156 D98 0.00039 0.00000 0.00034 -0.00011 0.00024 0.00062 D99 -3.13962 0.00000 0.00031 -0.00011 0.00020 -3.13942 D100 3.14135 0.00000 0.00049 -0.00013 0.00036 -3.14147 D101 0.00135 0.00000 0.00046 -0.00013 0.00033 0.00167 D102 0.00380 0.00000 0.00158 -0.00041 0.00117 0.00497 D103 -3.13714 0.00000 0.00143 -0.00039 0.00104 -3.13610 D104 -0.00029 -0.00000 -0.00000 -0.00001 -0.00002 -0.00031 D105 -3.13689 -0.00000 0.00005 -0.00015 -0.00009 -3.13698 D106 3.13967 -0.00000 0.00003 -0.00001 0.00002 3.13969 D107 0.00307 -0.00000 0.00009 -0.00014 -0.00005 0.00302 D108 -1.07018 -0.00000 -0.00090 0.00020 -0.00070 -1.07087 D109 1.06577 0.00001 -0.00072 0.00014 -0.00059 1.06518 D110 3.13941 0.00000 -0.00082 0.00020 -0.00063 3.13879 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.021666 0.001800 NO RMS Displacement 0.004133 0.001200 NO Predicted change in Energy=-1.498798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020588 0.007487 -0.006314 2 8 0 -0.022358 -0.023288 1.419540 3 6 0 1.313797 -0.082104 1.922240 4 8 0 2.070641 1.036694 1.495702 5 6 0 2.170122 1.145673 0.073391 6 6 0 0.759841 1.228696 -0.497971 7 1 0 0.280021 2.139710 -0.122100 8 8 0 0.795843 1.240438 -1.925335 9 6 0 -0.493506 1.348810 -2.501181 10 6 0 -1.366241 0.152366 -2.067320 11 6 0 -1.439903 0.060588 -0.541564 12 8 0 -2.197408 -1.107022 -0.234849 13 1 0 -2.217802 -1.182276 0.732911 14 1 0 -1.942744 0.958630 -0.155563 15 1 0 -0.875426 -0.763386 -2.435776 16 8 0 -2.653785 0.287492 -2.642699 17 1 0 -3.212351 -0.371005 -2.196173 18 8 0 -1.073981 2.572915 -2.119098 19 6 0 -1.804124 3.247826 -3.135268 20 1 0 -1.180136 3.415722 -4.026140 21 1 0 -2.702586 2.691284 -3.420693 22 1 0 -2.090145 4.216418 -2.717386 23 1 0 -0.334279 1.321418 -3.586467 24 1 0 2.699521 0.277081 -0.350421 25 1 0 2.752621 2.046536 -0.133394 26 6 0 1.262727 -0.090776 3.423894 27 6 0 1.697836 -1.196904 4.148671 28 6 0 1.643244 -1.216829 5.545967 29 6 0 1.141790 -0.103753 6.228463 30 6 0 0.701030 1.017174 5.504674 31 6 0 0.761934 1.020274 4.120067 32 1 0 0.425165 1.888351 3.562519 33 1 0 0.317719 1.870145 6.055952 34 8 0 1.039287 -0.005780 7.585400 35 6 0 1.474292 -1.102274 8.373379 36 1 0 0.897785 -2.010933 8.154582 37 1 0 2.542322 -1.308703 8.223482 38 1 0 1.306002 -0.810247 9.411557 39 1 0 1.991206 -2.092818 6.080967 40 1 0 2.089955 -2.065359 3.624204 41 1 0 1.785084 -1.002959 1.533096 42 1 0 0.468484 -0.904909 -0.389444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426187 0.000000 3 C 2.346897 1.428802 0.000000 4 O 2.772825 2.347340 1.416494 0.000000 5 C 2.470027 2.825872 2.378859 1.429945 0.000000 6 C 1.530408 2.419948 2.807576 2.393699 1.523890 7 H 2.156420 2.673321 3.191312 2.653347 2.144483 8 O 2.422678 3.668057 4.101369 3.656517 2.427453 9 C 2.871787 4.180512 4.988036 4.758922 3.710067 10 C 2.465667 3.740998 4.811877 5.028848 4.251489 11 C 1.517817 2.421239 3.697777 4.174585 3.819406 12 O 2.456197 2.939783 4.246415 5.080016 4.923917 13 H 2.605713 2.575789 3.885495 4.888397 5.010808 14 H 2.149798 2.670767 4.000681 4.340511 4.123478 15 H 2.688360 4.017328 4.924341 5.232219 4.383582 16 O 3.736664 4.850029 6.059453 6.325177 5.602116 17 H 3.889227 4.834288 6.126238 6.597087 6.035084 18 O 3.486389 4.513107 5.392867 5.031442 4.167521 19 C 4.844703 5.883974 6.810892 6.430303 5.523511 20 H 5.396260 6.543903 7.337419 6.835062 5.760513 21 H 5.104299 6.162823 7.236708 7.049278 6.191997 22 H 5.417387 6.274154 7.182635 6.721079 5.947082 23 H 3.826528 5.192844 5.918773 5.629668 4.438184 24 H 2.755010 3.260614 2.685932 2.093005 1.101967 25 H 3.444497 3.794243 3.290434 2.034412 1.092529 26 C 3.663725 2.381897 1.502547 2.375254 3.684839 27 C 4.654829 3.432870 2.519377 3.488005 4.724259 28 C 5.924112 4.607187 3.811500 4.654640 5.983987 29 C 6.343180 4.948480 4.309711 4.956047 6.364231 30 C 5.648999 4.277169 3.797069 4.236516 5.627928 31 C 4.320313 2.999498 2.519968 2.932623 4.286526 32 H 4.058684 2.906373 2.713462 2.775724 3.971204 33 H 6.350985 5.019667 4.678785 4.956133 6.304545 34 O 7.665353 6.256615 5.670324 6.263774 7.683418 35 C 8.584025 7.194446 6.533277 7.227257 8.627123 36 H 8.456811 7.082244 6.537242 7.416488 8.768617 37 H 8.719542 7.384003 6.536014 7.140475 8.519770 38 H 9.545932 8.139790 7.524635 8.164351 9.579858 39 H 6.746376 5.483274 4.668712 5.552009 6.827211 40 H 4.683133 3.673208 2.726243 3.762129 4.788050 41 H 2.578999 2.059003 1.105223 2.059884 2.625950 42 H 1.103833 2.071377 2.595273 3.144917 2.704566 6 7 8 9 10 6 C 0.000000 7 H 1.096108 0.000000 8 O 1.427866 2.080005 0.000000 9 C 2.366042 2.623718 1.416250 0.000000 10 C 2.853343 3.231655 2.424596 1.543172 0.000000 11 C 2.491034 2.730721 2.881914 2.528889 1.530288 12 O 3.777583 4.085540 4.162674 3.751086 2.373783 13 H 4.024204 4.243319 4.692320 4.454092 3.216787 14 H 2.737543 2.517291 3.272823 2.784682 2.153424 15 H 3.224527 3.887946 2.658759 2.147443 1.102389 16 O 4.139875 4.288514 3.650020 2.411063 1.416718 17 H 4.606651 4.775157 4.328477 3.231549 1.923185 18 O 2.792468 2.451324 2.304188 1.407612 2.438679 19 C 4.195966 3.827632 3.500481 2.392916 3.303654 20 H 4.581983 4.359105 3.612442 2.658776 3.810657 21 H 4.761288 4.481172 4.071862 2.743679 3.172309 22 H 4.687718 4.082391 4.220513 3.289252 4.178893 23 H 3.277881 3.612314 2.010745 1.097247 2.177024 24 H 2.165572 3.061943 2.651867 3.996222 4.415168 25 H 2.184709 2.474381 2.773054 4.078061 4.928790 26 C 4.168324 4.302889 5.532121 6.345334 6.092948 27 C 5.324908 5.602024 6.606646 7.450044 7.060285 28 C 6.579527 6.726939 7.910537 8.712335 8.300230 29 C 6.867766 6.790097 8.271091 8.999489 8.670399 30 C 6.006659 5.753079 7.433967 8.101272 7.896619 31 C 4.622740 4.413769 6.049505 6.747221 6.600466 32 H 4.127316 3.696034 5.538388 6.156583 6.157749 33 H 6.600063 6.184045 8.020354 8.611294 8.471955 34 O 8.181865 8.036490 9.595124 10.291914 9.949200 35 C 9.200256 9.171145 10.583577 11.319721 10.892701 36 H 9.240178 9.279705 10.591814 11.259167 10.690788 37 H 9.256316 9.309044 10.608807 11.458491 11.104602 38 H 10.131847 10.032223 11.532159 12.239815 11.825063 39 H 7.472024 7.701979 8.754448 9.574542 9.094387 40 H 5.441721 5.915510 6.587898 7.473363 7.018335 41 H 3.186949 3.857623 4.239360 5.195977 4.922257 42 H 2.156140 3.062140 2.658691 3.234827 2.701724 11 12 13 14 15 11 C 0.000000 12 O 1.425202 0.000000 13 H 1.942710 0.970896 0.000000 14 H 1.099238 2.082801 2.334207 0.000000 15 H 2.141403 2.590328 3.466701 3.050226 0.000000 16 O 2.437163 2.819697 3.707431 2.672425 2.075987 17 H 2.462838 2.327793 3.197940 2.746620 2.381720 18 O 2.989029 4.284205 4.852189 2.686286 3.357173 19 C 4.125342 5.247076 5.895739 3.760090 4.176313 20 H 4.844242 5.988651 6.698276 4.647606 4.481858 21 H 4.099307 4.983165 5.700167 3.773662 4.030301 22 H 4.735815 5.874820 6.408334 4.147029 5.133547 23 H 3.476138 4.538933 5.336025 3.806557 2.441994 24 H 4.149486 5.090089 5.242461 4.696073 4.267496 25 H 4.657022 5.870094 5.990060 4.819802 5.134136 26 C 4.801247 5.137284 4.532863 4.918212 6.273741 27 C 5.781435 5.864831 5.196138 6.035443 7.082693 28 C 6.942306 6.941217 6.170444 7.078091 8.381976 29 C 7.247441 7.343786 6.530785 7.169295 8.920387 30 C 6.485032 6.771652 6.010564 6.247499 8.288929 31 C 5.244033 5.678766 5.020247 5.059654 6.988667 32 H 4.864432 5.501832 4.941731 4.505054 6.686015 33 H 7.063352 7.400241 6.639345 6.672591 8.970425 34 O 8.496960 8.534941 7.677850 8.351354 10.230546 35 C 9.450978 9.358578 8.486148 9.416279 11.066790 36 H 9.240072 8.987759 8.091647 9.270675 10.810010 37 H 9.724150 9.697890 8.876002 9.770620 11.207058 38 H 10.361610 10.267186 9.374140 10.257342 12.046581 39 H 7.763220 7.642370 6.866334 7.980075 9.084045 40 H 5.859451 5.847407 5.262716 6.300302 6.871096 41 H 3.979433 4.358520 4.086018 4.538293 4.784104 42 H 2.144125 2.678008 2.924508 3.056387 2.452264 16 17 18 19 20 16 O 0.000000 17 H 0.972111 0.000000 18 O 2.827206 3.639399 0.000000 19 C 3.118994 3.995114 1.421695 0.000000 20 H 3.724429 4.670972 2.087679 1.100546 0.000000 21 H 2.527028 3.337203 2.088185 1.094733 1.791433 22 H 3.969852 4.751364 2.022781 1.092980 1.783835 23 H 2.709207 3.616698 2.065570 2.464766 2.301064 24 H 5.823446 6.227121 4.757981 6.071533 6.197880 25 H 6.214505 6.758731 4.343153 5.587332 5.700414 26 C 7.230885 7.189576 6.578769 7.973358 8.588720 27 C 8.201386 8.065301 7.821727 9.223617 9.817666 28 C 9.369188 9.177851 8.972106 10.352842 11.002601 29 C 9.656965 9.487067 9.041900 10.372605 11.087602 30 C 8.841205 8.748979 7.980783 9.268237 10.006410 31 C 7.611775 7.591145 6.686438 8.011650 8.710367 32 H 7.109671 7.176263 5.915813 7.188759 7.905543 33 H 9.327441 9.251038 8.322388 9.533035 10.309265 34 O 10.878364 10.671878 10.261231 11.558706 12.306924 35 C 11.845946 11.585111 11.405822 12.732649 13.461291 36 H 11.596451 11.257029 11.421384 12.744237 13.495789 37 H 12.149949 11.940048 11.623836 12.987485 13.646616 38 H 12.735385 12.463861 12.250147 13.548567 14.304244 39 H 10.165833 9.927371 9.919954 11.307785 11.939642 40 H 8.204453 8.053698 8.031786 9.438445 9.963107 41 H 6.229453 6.267468 5.856590 7.262590 7.695608 42 H 4.030824 4.134957 4.179254 5.472614 5.883143 21 22 23 24 25 21 H 0.000000 22 H 1.787669 0.000000 23 H 2.740965 3.495625 0.000000 24 H 6.666161 6.637906 4.557036 0.000000 25 H 6.401666 5.902355 4.688120 1.783505 0.000000 26 C 8.385222 8.216386 7.327338 4.055261 4.409329 27 C 9.580031 9.528672 8.384736 4.839197 5.474354 28 C 10.703297 10.570779 9.682698 6.173724 6.643448 29 C 10.756285 10.446889 10.027100 6.771504 6.905921 30 C 9.697909 9.253545 9.154959 6.230878 6.087399 31 C 8.465119 8.068485 7.789932 4.928675 4.807077 32 H 7.693685 7.154292 7.211531 4.804163 4.370567 33 H 9.980146 9.395438 9.680002 7.018008 6.653410 34 O 11.933561 11.565799 11.333965 8.112561 8.168678 35 C 13.074308 12.806200 12.336253 8.916753 9.160476 36 H 13.002327 12.880501 12.266816 8.989790 9.412439 37 H 13.382667 13.103027 12.436530 8.720735 9.007732 38 H 13.892305 13.561432 13.273400 9.920705 10.067771 39 H 11.627591 11.570432 10.513048 6.890637 7.505484 40 H 9.758313 9.856456 8.327121 4.653626 5.609487 41 H 7.637188 7.766975 6.008690 2.454044 3.607317 42 H 5.672457 6.180121 3.977678 2.525103 3.740838 26 27 28 29 30 26 C 0.000000 27 C 1.392171 0.000000 28 C 2.432279 1.398504 0.000000 29 C 2.807205 2.414477 1.398640 0.000000 30 C 2.423366 2.781098 2.424920 1.405210 0.000000 31 C 1.403526 2.406784 2.795447 2.419309 1.385949 32 H 2.153526 3.388519 3.880712 3.404304 2.146396 33 H 3.415550 3.866424 3.398016 2.145956 1.085539 34 O 4.168368 3.696427 2.447589 1.364326 2.343134 35 C 5.056213 4.231677 2.834771 2.389198 3.649584 36 H 5.118554 4.165339 2.826868 2.721545 4.028666 37 H 5.114368 4.162901 2.825928 2.719099 4.023925 38 H 6.030889 5.291598 3.901516 3.264688 4.355364 39 H 3.405715 2.150000 1.083817 2.167866 3.415950 40 H 2.150211 1.087675 2.147726 3.395450 3.868758 41 H 2.163342 2.624206 4.021068 4.823781 4.585798 42 H 3.979344 4.710738 6.058585 6.700140 6.203959 31 32 33 34 35 31 C 0.000000 32 H 1.085279 0.000000 33 H 2.160383 2.495813 0.000000 34 O 3.624672 4.488703 2.525662 0.000000 35 C 4.806592 5.760979 3.942513 1.418604 0.000000 36 H 5.048166 6.042750 4.450111 2.089169 1.098132 37 H 5.043008 6.035568 4.444336 2.088988 1.098076 38 H 5.625538 6.501504 4.406960 2.013244 1.091520 39 H 3.879121 4.964350 4.301890 2.743209 2.550201 40 H 3.395681 4.290356 4.954030 4.586594 4.884797 41 H 3.439874 3.785183 5.555548 6.179075 6.848060 42 H 4.912040 4.839648 7.019030 8.045644 8.822566 36 37 38 39 40 36 H 0.000000 37 H 1.789518 0.000000 38 H 1.785574 1.785629 0.000000 39 H 2.345666 2.347112 3.634188 0.000000 40 H 4.684929 4.683004 5.973554 2.458901 0.000000 41 H 6.756285 6.740041 7.895366 4.681176 2.365242 42 H 8.626005 8.868277 9.837175 6.752483 4.481649 41 42 41 H 0.000000 42 H 2.332211 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348540 0.249587 -0.681230 2 8 0 -0.001220 0.442516 -0.262978 3 6 0 -0.852695 -0.548457 -0.841284 4 8 0 -0.446416 -1.853083 -0.467995 5 6 0 0.888005 -2.169548 -0.872857 6 6 0 1.829124 -1.140508 -0.258357 7 1 0 1.778598 -1.223868 0.833408 8 8 0 3.167322 -1.350593 -0.709902 9 6 0 4.084306 -0.434820 -0.138707 10 6 0 3.688210 1.009124 -0.512224 11 6 0 2.252427 1.307426 -0.074819 12 8 0 1.950076 2.625786 -0.523943 13 1 0 1.028942 2.803309 -0.273671 14 1 0 2.196208 1.251402 1.021550 15 1 0 3.727834 1.087153 -1.611134 16 8 0 4.609320 1.908242 0.079582 17 1 0 4.216893 2.791875 -0.021375 18 8 0 4.114742 -0.614038 1.257117 19 6 0 5.400736 -0.529261 1.857324 20 1 0 6.101397 -1.240702 1.394585 21 1 0 5.810939 0.483192 1.785810 22 1 0 5.268350 -0.797795 2.908499 23 1 0 5.058773 -0.681009 -0.578883 24 1 0 0.978164 -2.156501 -1.971052 25 1 0 1.093663 -3.181494 -0.516082 26 6 0 -2.256228 -0.318813 -0.356509 27 6 0 -3.268139 0.046345 -1.240159 28 6 0 -4.574437 0.272532 -0.794918 29 6 0 -4.869925 0.129017 0.564598 30 6 0 -3.854598 -0.239860 1.463295 31 6 0 -2.565178 -0.460041 1.005287 32 1 0 -1.782937 -0.749060 1.699836 33 1 0 -4.107954 -0.347172 2.513385 34 8 0 -6.102733 0.322032 1.116247 35 6 0 -7.172385 0.689495 0.259945 36 1 0 -6.979883 1.649093 -0.238059 37 1 0 -7.362937 -0.079088 -0.500805 38 1 0 -8.049893 0.786501 0.901805 39 1 0 -5.339984 0.554213 -1.508539 40 1 0 -3.045406 0.158593 -2.298850 41 1 0 -0.789176 -0.454174 -1.940644 42 1 0 1.403112 0.325330 -1.781109 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7423501 0.1115072 0.1071732 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.4115811570 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001415 -0.000028 0.000021 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) = -1110.13698989 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0089 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 0.000010588 0.000002598 0.000000916 2 8 -0.000015451 -0.000003203 -0.000008973 3 6 0.000028877 0.000006111 0.000011965 4 8 -0.000006312 -0.000002071 0.000005827 5 6 0.000010216 -0.000000493 -0.000005752 6 6 -0.000001508 -0.000002389 -0.000029790 7 1 0.000001835 0.000003016 0.000005621 8 8 0.000002196 0.000008398 0.000007806 9 6 0.000020756 -0.000013903 0.000004357 10 6 0.000037038 0.000001925 0.000030683 11 6 -0.000014751 0.000002608 -0.000007006 12 8 -0.000001247 -0.000002290 -0.000012851 13 1 0.000000794 0.000000474 0.000011751 14 1 0.000001540 -0.000002699 0.000001063 15 1 -0.000006923 -0.000001134 0.000000648 16 8 -0.000012216 0.000002604 -0.000026816 17 1 -0.000013097 -0.000008698 0.000007575 18 8 -0.000037264 0.000006469 -0.000001720 19 6 0.000023829 0.000007160 0.000016470 20 1 -0.000003186 0.000001416 -0.000003712 21 1 -0.000001169 0.000003279 -0.000003375 22 1 -0.000002342 0.000002766 -0.000005015 23 1 -0.000003786 -0.000003261 0.000003785 24 1 0.000000016 0.000000691 0.000003435 25 1 -0.000001115 -0.000000996 -0.000000208 26 6 -0.000009464 -0.000011778 -0.000019591 27 6 0.000013523 0.000005454 -0.000030074 28 6 0.000001049 -0.000008752 0.000045867 29 6 -0.000001772 -0.000017617 0.000007779 30 6 -0.000013780 0.000016424 0.000021755 31 6 0.000004332 0.000019124 -0.000007654 32 1 -0.000008677 -0.000003848 0.000000809 33 1 -0.000001660 -0.000001548 -0.000004550 34 8 0.000015098 0.000010495 -0.000005160 35 6 -0.000005774 -0.000000218 -0.000008732 36 1 0.000002345 -0.000003855 -0.000005585 37 1 0.000000799 -0.000003484 -0.000002367 38 1 -0.000003028 0.000001276 -0.000005558 39 1 0.000000369 -0.000004770 0.000004874 40 1 -0.000005841 -0.000003926 0.000003856 41 1 -0.000004875 0.000000865 -0.000002158 42 1 0.000000036 -0.000002219 -0.000000195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045867 RMS 0.000011448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048558 RMS 0.000007234 Search for a local minimum. Step number 12 out of a maximum of 243 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 5 6 7 8 9 10 11 12 DE= -4.66D-07 DEPred=-1.50D-07 R= 3.11D+00 Trust test= 3.11D+00 RLast= 1.50D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00076 0.00378 0.00649 0.00679 0.00888 Eigenvalues --- 0.01121 0.01488 0.01584 0.01598 0.01648 Eigenvalues --- 0.01810 0.01917 0.02222 0.02651 0.02720 Eigenvalues --- 0.02789 0.02802 0.02816 0.02835 0.02840 Eigenvalues --- 0.02846 0.02862 0.03280 0.04027 0.04364 Eigenvalues --- 0.04861 0.04955 0.05112 0.05409 0.05467 Eigenvalues --- 0.05914 0.06221 0.06529 0.06751 0.06794 Eigenvalues --- 0.06882 0.07024 0.07274 0.07752 0.09334 Eigenvalues --- 0.09901 0.10051 0.10109 0.10156 0.10597 Eigenvalues --- 0.10663 0.11318 0.11432 0.12364 0.14285 Eigenvalues --- 0.15147 0.15467 0.15856 0.15986 0.16000 Eigenvalues --- 0.16000 0.16001 0.16007 0.16011 0.16050 Eigenvalues --- 0.16080 0.16180 0.16200 0.16970 0.17837 Eigenvalues --- 0.18680 0.19706 0.20400 0.21055 0.22002 Eigenvalues --- 0.22993 0.23481 0.23999 0.24510 0.24975 Eigenvalues --- 0.25131 0.28071 0.28408 0.28568 0.28666 Eigenvalues --- 0.29293 0.30862 0.31592 0.31661 0.31710 Eigenvalues --- 0.31751 0.31790 0.31863 0.31892 0.31938 Eigenvalues --- 0.31968 0.31989 0.32014 0.32055 0.32137 Eigenvalues --- 0.32516 0.33313 0.33334 0.33442 0.33719 Eigenvalues --- 0.35834 0.39197 0.40153 0.40354 0.41297 Eigenvalues --- 0.41746 0.42975 0.43301 0.43541 0.44547 Eigenvalues --- 0.45415 0.50200 0.50324 0.51301 0.53343 Eigenvalues --- 0.56152 0.56598 0.59189 0.59376 0.61044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.48991406D-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=F Rises=F RFO-DIIS coefs: 1.36646 -0.12688 -0.45560 0.39153 -0.17552 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00142464 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69510 -0.00000 -0.00005 0.00005 -0.00001 2.69510 R2 2.89205 0.00000 -0.00004 0.00005 0.00001 2.89206 R3 2.86826 0.00001 -0.00001 0.00005 0.00004 2.86830 R4 2.08594 0.00000 -0.00002 0.00003 0.00000 2.08595 R5 2.70004 0.00001 0.00013 -0.00003 0.00009 2.70014 R6 2.67679 -0.00000 -0.00018 0.00011 -0.00007 2.67672 R7 2.83940 -0.00000 -0.00006 0.00007 0.00001 2.83941 R8 2.08857 -0.00000 0.00002 -0.00003 -0.00001 2.08856 R9 2.70220 0.00001 0.00002 0.00002 0.00004 2.70224 R10 2.87974 0.00001 -0.00004 0.00003 -0.00001 2.87973 R11 2.08242 -0.00000 0.00000 -0.00001 -0.00001 2.08241 R12 2.06458 -0.00000 -0.00001 0.00001 -0.00001 2.06457 R13 2.07134 0.00000 -0.00003 0.00003 0.00001 2.07135 R14 2.69828 -0.00002 0.00018 -0.00015 0.00003 2.69830 R15 2.67632 -0.00000 0.00011 -0.00005 0.00007 2.67639 R16 2.91617 0.00001 0.00001 -0.00004 -0.00003 2.91614 R17 2.66000 0.00003 -0.00004 0.00004 -0.00000 2.66000 R18 2.07350 -0.00000 -0.00003 0.00000 -0.00002 2.07347 R19 2.89183 -0.00001 -0.00006 0.00002 -0.00004 2.89179 R20 2.08321 -0.00000 0.00001 -0.00001 -0.00000 2.08321 R21 2.67721 0.00003 -0.00009 0.00012 0.00004 2.67724 R22 2.69324 0.00000 0.00004 -0.00004 0.00001 2.69325 R23 2.07726 -0.00000 -0.00000 0.00000 0.00000 2.07726 R24 1.83473 0.00001 -0.00005 0.00006 0.00001 1.83473 R25 1.83702 0.00002 -0.00008 0.00009 0.00001 1.83703 R26 2.68661 -0.00001 0.00002 -0.00004 -0.00002 2.68660 R27 2.07973 0.00000 -0.00004 0.00003 -0.00001 2.07972 R28 2.06875 0.00000 -0.00000 0.00002 0.00002 2.06877 R29 2.06543 0.00000 0.00001 -0.00001 -0.00000 2.06543 R30 2.63082 0.00001 -0.00017 0.00012 -0.00005 2.63077 R31 2.65228 0.00002 0.00006 0.00001 0.00007 2.65235 R32 2.64279 0.00003 0.00001 0.00007 0.00008 2.64287 R33 2.05541 -0.00000 -0.00001 0.00000 -0.00001 2.05540 R34 2.64305 -0.00001 -0.00020 0.00013 -0.00007 2.64297 R35 2.04812 0.00001 0.00003 -0.00002 0.00001 2.04813 R36 2.65546 0.00002 0.00003 0.00003 0.00006 2.65552 R37 2.57820 -0.00003 -0.00002 -0.00000 -0.00002 2.57818 R38 2.61906 0.00002 -0.00016 0.00013 -0.00003 2.61903 R39 2.05137 -0.00000 0.00001 -0.00002 -0.00001 2.05137 R40 2.05088 -0.00000 -0.00001 0.00000 -0.00001 2.05087 R41 2.68077 -0.00001 -0.00001 0.00000 -0.00001 2.68077 R42 2.07517 0.00000 -0.00002 0.00002 -0.00000 2.07517 R43 2.07506 0.00000 -0.00001 0.00001 0.00000 2.07506 R44 2.06267 -0.00000 0.00002 -0.00003 -0.00001 2.06267 A1 1.91669 0.00000 0.00000 0.00000 0.00001 1.91670 A2 1.93067 -0.00000 -0.00001 -0.00002 -0.00003 1.93064 A3 1.90681 0.00000 0.00003 -0.00003 -0.00000 1.90680 A4 1.91309 0.00000 0.00001 0.00002 0.00003 1.91311 A5 1.89877 -0.00000 0.00003 -0.00002 0.00001 1.89878 A6 1.89740 -0.00000 -0.00005 0.00004 -0.00001 1.89739 A7 1.92995 0.00000 -0.00009 0.00010 0.00002 1.92996 A8 1.94036 -0.00000 0.00000 -0.00001 -0.00000 1.94035 A9 1.89661 0.00000 -0.00012 0.00014 0.00002 1.89663 A10 1.88513 -0.00000 0.00003 -0.00010 -0.00008 1.88506 A11 1.90039 -0.00000 -0.00006 0.00009 0.00003 1.90042 A12 1.90098 -0.00000 0.00018 -0.00017 0.00001 1.90099 A13 1.94075 0.00000 -0.00002 0.00004 0.00002 1.94077 A14 1.97891 0.00000 -0.00007 0.00007 0.00000 1.97892 A15 1.88883 -0.00000 -0.00002 -0.00003 -0.00005 1.88879 A16 1.93467 -0.00000 -0.00000 -0.00001 -0.00002 1.93465 A17 1.86314 0.00000 -0.00002 0.00003 0.00002 1.86316 A18 1.92127 0.00000 -0.00001 0.00004 0.00002 1.92129 A19 1.95792 -0.00000 0.00006 -0.00005 0.00001 1.95794 A20 1.89759 -0.00000 -0.00000 0.00002 0.00001 1.89760 A21 1.88389 0.00000 0.00003 -0.00003 -0.00000 1.88389 A22 1.90691 0.00000 0.00000 0.00000 0.00001 1.90692 A23 1.91831 -0.00000 0.00004 -0.00001 0.00003 1.91834 A24 1.89845 -0.00000 0.00006 -0.00007 -0.00001 1.89844 A25 1.93042 0.00000 -0.00004 0.00004 -0.00000 1.93042 A26 1.92516 0.00000 -0.00008 0.00006 -0.00002 1.92514 A27 1.96506 0.00000 -0.00015 0.00009 -0.00006 1.96501 A28 1.91902 0.00000 0.00001 0.00004 0.00005 1.91907 A29 1.90880 0.00000 0.00002 0.00008 0.00010 1.90891 A30 1.84226 -0.00001 -0.00021 0.00017 -0.00005 1.84222 A31 1.94411 0.00000 -0.00005 -0.00008 -0.00014 1.94397 A32 1.91856 -0.00000 0.00009 -0.00010 -0.00001 1.91855 A33 1.92840 0.00000 0.00013 -0.00009 0.00004 1.92845 A34 1.93268 -0.00000 0.00002 -0.00003 -0.00001 1.93267 A35 1.87369 0.00000 0.00014 -0.00008 0.00006 1.87375 A36 1.90270 -0.00000 -0.00006 -0.00000 -0.00007 1.90264 A37 1.88058 -0.00000 -0.00012 0.00010 -0.00002 1.88056 A38 1.94648 0.00000 0.00006 0.00002 0.00008 1.94656 A39 1.92636 -0.00001 -0.00002 -0.00002 -0.00004 1.92633 A40 1.88461 -0.00001 0.00001 -0.00005 -0.00004 1.88457 A41 1.97410 0.00000 0.00002 -0.00003 -0.00001 1.97409 A42 1.90976 0.00000 -0.00007 0.00008 0.00001 1.90977 A43 1.86428 0.00000 0.00006 -0.00006 -0.00000 1.86428 A44 1.89984 0.00000 -0.00003 0.00008 0.00005 1.89989 A45 1.92901 -0.00000 0.00001 -0.00002 -0.00001 1.92900 A46 1.86416 -0.00000 0.00001 -0.00004 -0.00003 1.86414 A47 1.84527 0.00001 0.00000 0.00007 0.00007 1.84534 A48 2.01596 0.00002 0.00007 -0.00005 0.00002 2.01598 A49 1.93887 0.00000 -0.00002 0.00007 0.00004 1.93892 A50 1.94605 0.00000 -0.00008 0.00006 -0.00002 1.94603 A51 1.85648 0.00001 0.00007 -0.00001 0.00006 1.85654 A52 1.90904 -0.00001 0.00008 -0.00008 -0.00000 1.90904 A53 1.89934 -0.00001 0.00002 -0.00003 -0.00001 1.89933 A54 1.91286 -0.00000 -0.00006 -0.00000 -0.00007 1.91280 A55 2.11094 -0.00000 0.00013 -0.00007 0.00006 2.11101 A56 2.09819 0.00000 -0.00014 0.00009 -0.00005 2.09814 A57 2.07402 -0.00000 0.00001 -0.00002 -0.00001 2.07401 A58 2.11680 0.00000 -0.00004 0.00005 0.00001 2.11681 A59 2.08983 0.00000 0.00009 -0.00005 0.00004 2.08987 A60 2.07656 -0.00001 -0.00005 -0.00000 -0.00005 2.07650 A61 2.08312 -0.00001 0.00006 -0.00008 -0.00002 2.08311 A62 2.08539 0.00001 -0.00011 0.00008 -0.00002 2.08537 A63 2.11467 0.00000 0.00004 -0.00001 0.00004 2.11471 A64 2.08971 0.00002 -0.00004 0.00006 0.00002 2.08974 A65 2.17659 -0.00003 -0.00001 -0.00002 -0.00002 2.17657 A66 2.01688 0.00001 0.00004 -0.00004 -0.00000 2.01688 A67 2.09737 -0.00001 0.00002 -0.00003 -0.00001 2.09736 A68 2.06687 0.00001 -0.00003 0.00004 0.00001 2.06688 A69 2.11894 0.00000 0.00001 -0.00001 0.00000 2.11895 A70 2.10534 -0.00000 -0.00002 0.00002 -0.00000 2.10534 A71 2.08183 0.00000 0.00000 -0.00002 -0.00001 2.08182 A72 2.09600 -0.00000 0.00002 -0.00000 0.00001 2.09602 A73 2.06452 -0.00005 -0.00020 0.00008 -0.00011 2.06441 A74 1.94757 -0.00000 0.00001 -0.00002 -0.00002 1.94755 A75 1.94737 0.00000 -0.00003 0.00003 0.00000 1.94737 A76 1.84860 -0.00000 0.00003 -0.00003 -0.00000 1.84860 A77 1.90484 -0.00000 0.00008 -0.00009 -0.00001 1.90483 A78 1.90704 0.00000 -0.00004 0.00005 0.00001 1.90705 A79 1.90720 0.00000 -0.00005 0.00007 0.00002 1.90722 D1 -1.03431 0.00000 0.00001 0.00007 0.00008 -1.03423 D2 3.13498 0.00000 0.00001 0.00005 0.00006 3.13504 D3 1.04692 0.00000 0.00006 0.00003 0.00010 1.04701 D4 1.00569 0.00000 -0.00001 0.00003 0.00001 1.00570 D5 -1.05602 0.00000 -0.00010 0.00012 0.00002 -1.05599 D6 3.11246 0.00000 -0.00003 0.00005 0.00003 3.11249 D7 3.13012 -0.00000 -0.00002 0.00002 -0.00000 3.13012 D8 1.06842 0.00000 -0.00010 0.00011 0.00001 1.06843 D9 -1.04628 -0.00000 -0.00003 0.00005 0.00001 -1.04627 D10 -1.08046 -0.00000 -0.00006 0.00007 0.00001 -1.08045 D11 3.14102 0.00000 -0.00015 0.00017 0.00002 3.14104 D12 1.02632 0.00000 -0.00008 0.00010 0.00002 1.02634 D13 3.09974 0.00000 -0.00002 0.00005 0.00003 3.09977 D14 -1.12432 0.00000 0.00007 -0.00008 -0.00000 -1.12433 D15 1.03438 0.00000 0.00005 -0.00006 -0.00001 1.03437 D16 0.98371 0.00000 -0.00002 0.00004 0.00002 0.98373 D17 3.04283 0.00000 0.00007 -0.00008 -0.00001 3.04282 D18 -1.08165 0.00000 0.00005 -0.00007 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3.12234 D37 -0.96825 0.00000 0.00001 -0.00008 -0.00008 -0.96832 D38 1.09887 -0.00000 0.00006 -0.00013 -0.00007 1.09880 D39 -3.06744 -0.00000 -0.00003 -0.00007 -0.00011 -3.06755 D40 1.14856 -0.00000 -0.00002 -0.00009 -0.00011 1.14845 D41 -3.06751 -0.00000 0.00003 -0.00014 -0.00011 -3.06762 D42 -0.95064 -0.00000 -0.00006 -0.00008 -0.00014 -0.95078 D43 -3.01916 0.00000 0.00000 -0.00008 -0.00007 -3.01923 D44 -0.95204 -0.00000 0.00005 -0.00012 -0.00007 -0.95211 D45 1.16483 -0.00000 -0.00004 -0.00007 -0.00010 1.16473 D46 1.08751 -0.00000 0.00002 -0.00011 -0.00009 1.08741 D47 -3.11719 -0.00000 0.00005 -0.00013 -0.00008 -3.11727 D48 -1.01620 -0.00000 0.00004 -0.00014 -0.00011 -1.01631 D49 -1.04875 -0.00000 -0.00001 0.00004 0.00003 -1.04872 D50 1.09112 0.00000 -0.00006 0.00002 -0.00004 1.09109 D51 -3.11722 0.00000 -0.00001 0.00005 0.00004 -3.11718 D52 0.98371 0.00000 0.00008 -0.00001 0.00007 0.98378 D53 -1.06488 0.00000 0.00014 -0.00006 0.00007 -1.06481 D54 3.13141 0.00001 0.00012 0.00000 0.00012 3.13153 D55 -1.13519 -0.00000 0.00008 -0.00008 -0.00000 -1.13519 D56 3.09941 -0.00000 0.00014 -0.00014 -0.00000 3.09941 D57 1.01252 0.00000 0.00012 -0.00008 0.00004 1.01256 D58 3.00457 -0.00000 -0.00012 0.00016 0.00004 3.00461 D59 0.95598 -0.00000 -0.00006 0.00010 0.00004 0.95602 D60 -1.13091 0.00000 -0.00008 0.00017 0.00009 -1.13082 D61 2.44244 -0.00002 -0.00151 -0.00020 -0.00171 2.44073 D62 -1.71591 -0.00001 -0.00151 -0.00015 -0.00166 -1.71757 D63 0.42187 -0.00001 -0.00134 -0.00040 -0.00174 0.42013 D64 -0.95769 0.00000 -0.00000 -0.00005 -0.00005 -0.95774 D65 -3.08605 0.00000 -0.00007 0.00006 -0.00001 -3.08606 D66 1.11400 -0.00000 -0.00009 0.00006 -0.00003 1.11397 D67 1.08667 0.00000 0.00010 -0.00010 0.00000 1.08667 D68 -1.04169 0.00000 0.00003 0.00000 0.00004 -1.04165 D69 -3.12483 0.00000 0.00001 0.00001 0.00002 -3.12481 D70 -3.07984 -0.00000 0.00003 -0.00004 -0.00001 -3.07985 D71 1.07499 -0.00000 -0.00004 0.00007 0.00003 1.07501 D72 -1.00815 -0.00000 -0.00006 0.00007 0.00001 -1.00814 D73 -2.93655 0.00000 0.00035 -0.00008 0.00027 -2.93628 D74 -0.79712 0.00000 0.00037 -0.00011 0.00026 -0.79686 D75 1.29271 0.00000 0.00024 0.00002 0.00026 1.29297 D76 1.03690 0.00000 0.00002 0.00004 0.00006 1.03696 D77 3.10784 -0.00000 0.00008 -0.00008 0.00001 3.10785 D78 -1.11119 0.00000 0.00008 -0.00002 0.00006 -1.11113 D79 -0.97032 0.00000 -0.00005 -0.00003 -0.00008 -0.97040 D80 1.16401 0.00000 -0.00002 -0.00005 -0.00007 1.16394 D81 -3.03462 0.00000 -0.00010 -0.00002 -0.00013 -3.03475 D82 -3.13232 -0.00000 -0.00033 -0.00000 -0.00033 -3.13265 D83 0.01043 -0.00001 -0.00030 -0.00011 -0.00041 0.01002 D84 0.00036 -0.00000 0.00006 -0.00004 0.00001 0.00037 D85 -3.14008 -0.00000 0.00009 -0.00015 -0.00007 -3.14014 D86 3.13256 0.00000 0.00032 0.00001 0.00033 3.13289 D87 -0.01391 0.00001 0.00037 0.00012 0.00048 -0.01342 D88 -0.00018 0.00000 -0.00007 0.00005 -0.00001 -0.00020 D89 3.13653 0.00000 -0.00002 0.00016 0.00014 3.13667 D90 -0.00005 -0.00000 0.00003 -0.00007 -0.00004 -0.00008 D91 -3.14001 -0.00000 0.00010 -0.00009 0.00001 -3.13999 D92 3.14040 0.00000 0.00000 0.00004 0.00004 3.14044 D93 0.00044 0.00000 0.00007 0.00002 0.00009 0.00053 D94 -0.00045 0.00000 -0.00012 0.00018 0.00006 -0.00039 D95 -3.14149 0.00000 -0.00019 0.00022 0.00003 -3.14147 D96 3.13949 0.00000 -0.00019 0.00019 0.00001 3.13950 D97 -0.00156 0.00000 -0.00026 0.00023 -0.00003 -0.00158 D98 0.00062 -0.00000 0.00011 -0.00017 -0.00006 0.00056 D99 -3.13942 -0.00000 0.00006 -0.00012 -0.00006 -3.13948 D100 -3.14147 -0.00000 0.00017 -0.00021 -0.00003 -3.14150 D101 0.00167 -0.00000 0.00013 -0.00016 -0.00003 0.00164 D102 0.00497 -0.00001 0.00029 -0.00032 -0.00003 0.00493 D103 -3.13610 -0.00001 0.00022 -0.00028 -0.00007 -3.13617 D104 -0.00031 0.00000 -0.00002 0.00005 0.00004 -0.00027 D105 -3.13698 -0.00000 -0.00006 -0.00005 -0.00012 -3.13710 D106 3.13969 0.00000 0.00003 0.00001 0.00003 3.13973 D107 0.00302 -0.00000 -0.00002 -0.00010 -0.00012 0.00290 D108 -1.07087 0.00001 -0.00002 0.00007 0.00005 -1.07082 D109 1.06518 0.00000 0.00007 -0.00004 0.00003 1.06521 D110 3.13879 0.00000 0.00001 0.00004 0.00005 3.13884 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007543 0.001800 NO RMS Displacement 0.001425 0.001200 NO Predicted change in Energy=-6.862860D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021143 0.007235 -0.006335 2 8 0 -0.023026 -0.023603 1.419514 3 6 0 1.313119 -0.082617 1.922355 4 8 0 2.070154 1.036027 1.495870 5 6 0 2.169808 1.144946 0.073546 6 6 0 0.759581 1.228302 -0.497894 7 1 0 0.279947 2.139409 -0.122005 8 8 0 0.795673 1.240140 -1.925269 9 6 0 -0.493691 1.348719 -2.501129 10 6 0 -1.366645 0.152418 -2.067380 11 6 0 -1.440445 0.060635 -0.541651 12 8 0 -2.198175 -1.106853 -0.235017 13 1 0 -2.218653 -1.182093 0.732746 14 1 0 -1.943141 0.958748 -0.155627 15 1 0 -0.875991 -0.763438 -2.435788 16 8 0 -2.654088 0.287815 -2.642969 17 1 0 -3.212974 -0.370390 -2.196404 18 8 0 -1.074153 2.572813 -2.118992 19 6 0 -1.802398 3.248888 -3.135739 20 1 0 -1.176978 3.417275 -4.025506 21 1 0 -2.700664 2.692963 -3.423017 22 1 0 -2.088720 4.217252 -2.717532 23 1 0 -0.334417 1.321344 -3.586396 24 1 0 2.699022 0.276200 -0.350173 25 1 0 2.752547 2.045652 -0.133221 26 6 0 1.261936 -0.091315 3.424010 27 6 0 1.698884 -1.196587 4.148932 28 6 0 1.644546 -1.216325 5.546283 29 6 0 1.141506 -0.103907 6.228606 30 6 0 0.698831 1.016202 5.504664 31 6 0 0.759510 1.019124 4.120063 32 1 0 0.421174 1.886501 3.562380 33 1 0 0.314253 1.868668 6.055836 34 8 0 1.039102 -0.005827 7.585532 35 6 0 1.475949 -1.101586 8.373507 36 1 0 0.900797 -2.011142 8.154874 37 1 0 2.544263 -1.306392 8.223407 38 1 0 1.307403 -0.809742 9.411691 39 1 0 1.993988 -2.091671 6.081379 40 1 0 2.092222 -2.064580 3.624619 41 1 0 1.784237 -1.003550 1.533205 42 1 0 0.467751 -0.905258 -0.389467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426184 0.000000 3 C 2.346950 1.428851 0.000000 4 O 2.772825 2.347349 1.416460 0.000000 5 C 2.470027 2.825891 2.378850 1.429965 0.000000 6 C 1.530413 2.419958 2.807583 2.393673 1.523887 7 H 2.156432 2.673330 3.191278 2.653265 2.144474 8 O 2.422716 3.668091 4.101421 3.656523 2.427462 9 C 2.871738 4.180459 4.988036 4.758895 3.710081 10 C 2.465636 3.740953 4.811898 5.028828 4.251491 11 C 1.517838 2.421227 3.697832 4.174588 3.819440 12 O 2.456208 2.939759 4.246469 5.080014 4.923930 13 H 2.605723 2.575758 3.885541 4.888383 5.010813 14 H 2.149823 2.670754 4.000710 4.340502 4.123535 15 H 2.688298 4.017246 4.924341 5.232188 4.383558 16 O 3.736704 4.850076 6.059549 6.325209 5.602151 17 H 3.889317 4.834345 6.126378 6.597147 6.035168 18 O 3.486308 4.513012 5.392853 5.031462 4.167650 19 C 4.845033 5.884360 6.810997 6.430024 5.523087 20 H 5.396116 6.543661 7.336681 6.833726 5.759052 21 H 5.105554 6.164381 7.237908 7.049936 6.192238 22 H 5.417537 6.274320 7.182614 6.720802 5.946784 23 H 3.826469 5.192783 5.918769 5.629636 4.438179 24 H 2.754971 3.260555 2.685864 2.093009 1.101964 25 H 3.444503 3.794286 3.290422 2.034439 1.092524 26 C 3.663778 2.381956 1.502552 2.375256 3.684859 27 C 4.655526 3.433742 2.519402 3.487283 4.723697 28 C 5.924793 4.607993 3.811559 4.654038 5.983506 29 C 6.343389 4.948731 4.309721 4.955868 6.364102 30 C 5.648671 4.276765 3.797063 4.236903 5.628267 31 C 4.319779 2.998767 2.519967 2.933336 4.287082 32 H 4.057463 2.904768 2.713424 2.777211 3.972353 33 H 6.350380 5.018956 4.678772 4.956790 6.305129 34 O 7.665555 6.256853 5.670322 6.263586 7.683274 35 C 8.584434 7.194927 6.533159 7.226642 8.626569 36 H 8.457490 7.082995 6.537087 7.415859 8.768075 37 H 8.719838 7.384407 6.535793 7.139429 8.518774 38 H 9.546292 8.140206 7.524553 8.163876 9.579431 39 H 6.747327 5.484363 4.668764 5.551143 6.826468 40 H 4.684289 3.674555 2.726331 3.761094 4.787192 41 H 2.579005 2.058985 1.105218 2.059858 2.625891 42 H 1.103835 2.071374 2.595362 3.144961 2.704574 6 7 8 9 10 6 C 0.000000 7 H 1.096110 0.000000 8 O 1.427880 2.080005 0.000000 9 C 2.366039 2.623726 1.416285 0.000000 10 C 2.853358 3.231700 2.424656 1.543154 0.000000 11 C 2.491079 2.730779 2.881988 2.528846 1.530268 12 O 3.777615 4.085594 4.162747 3.751049 2.373765 13 H 4.024221 4.243345 4.692379 4.454038 3.216760 14 H 2.737611 2.517383 3.272907 2.784666 2.153443 15 H 3.224524 3.887970 2.658837 2.147471 1.102387 16 O 4.139927 4.288615 3.650050 2.411007 1.416737 17 H 4.606728 4.775220 4.328577 3.231516 1.923255 18 O 2.792535 2.451405 2.304299 1.407612 2.438551 19 C 4.195799 3.827492 3.500040 2.392924 3.304451 20 H 4.581038 4.358084 3.611408 2.658859 3.811761 21 H 4.761814 4.481869 4.071648 2.743647 3.173599 22 H 4.687583 4.082251 4.220261 3.289290 4.179350 23 H 3.277855 3.612296 2.010732 1.097234 2.176992 24 H 2.165583 3.061949 2.651951 3.996289 4.415175 25 H 2.184711 2.474402 2.773020 4.078084 4.928798 26 C 4.168343 4.302866 5.532176 6.345329 6.092964 27 C 5.324976 5.602067 6.606765 7.450455 7.061148 28 C 6.579623 6.727003 7.910682 8.712769 8.301120 29 C 6.867783 6.790067 8.271139 8.999570 8.670634 30 C 6.006612 5.752952 7.433938 8.100951 7.896085 31 C 4.622692 4.413633 6.049479 6.746802 6.599710 32 H 4.127174 3.695754 5.538260 6.155674 6.156097 33 H 6.599982 6.183865 8.020278 8.610736 8.470984 34 O 8.181869 8.036447 9.595157 10.291986 9.949441 35 C 9.200180 9.171052 10.583536 11.319946 10.893346 36 H 9.240364 9.280046 10.592033 11.259825 10.691901 37 H 9.255855 9.308414 10.608394 11.458379 11.105117 38 H 10.131812 10.032174 11.532153 12.240024 11.825623 39 H 7.472136 7.702074 8.754618 9.575191 9.095717 40 H 5.441886 5.915662 6.588132 7.474112 7.019808 41 H 3.186918 3.857564 4.239392 5.195958 4.922248 42 H 2.156154 3.062157 2.658751 3.234796 2.701681 11 12 13 14 15 11 C 0.000000 12 O 1.425205 0.000000 13 H 1.942696 0.970899 0.000000 14 H 1.099238 2.082799 2.334162 0.000000 15 H 2.141368 2.590270 3.466644 3.050224 0.000000 16 O 2.437227 2.819784 3.707516 2.672539 2.075977 17 H 2.462895 2.327924 3.198039 2.746607 2.381865 18 O 2.988848 4.284009 4.851970 2.686103 3.357112 19 C 4.126167 5.248171 5.896781 3.761066 4.176951 20 H 4.844966 5.989857 6.699271 4.648368 4.482874 21 H 4.101167 4.985423 5.702522 3.775868 4.031223 22 H 4.736263 5.875454 6.408918 4.147578 5.133942 23 H 3.476084 4.538885 5.335966 3.806527 2.442031 24 H 4.149496 5.090053 5.242410 4.696105 4.267477 25 H 4.657069 5.870120 5.990081 4.819891 5.134111 26 C 4.801294 5.137331 4.532902 4.918227 6.273733 27 C 5.782522 5.866356 5.197849 6.036476 7.083512 28 C 6.943395 6.942760 6.172165 7.079140 8.382820 29 C 7.247753 7.344235 6.531281 7.169568 8.920594 30 C 6.484407 6.770816 6.009611 6.246776 8.288424 31 C 5.243098 5.677535 5.018837 5.058606 6.987959 32 H 4.862353 5.499216 4.938803 4.502698 6.684522 33 H 7.062208 7.398706 6.637623 6.671286 8.969523 34 O 8.497275 8.535409 7.678363 8.351630 10.230758 35 C 9.451780 9.359802 8.487508 9.417074 11.067376 36 H 9.241386 8.989529 8.093595 9.272144 10.810914 37 H 9.724860 9.699251 8.877546 9.771175 11.207648 38 H 10.362300 10.268220 9.375277 10.258030 12.047080 39 H 7.764810 7.644669 6.868883 7.981622 9.085325 40 H 5.861236 5.849919 5.265488 6.301979 6.872540 41 H 3.979458 4.358542 4.086042 4.538294 4.784075 42 H 2.144136 2.677995 2.924511 3.056403 2.452180 16 17 18 19 20 16 O 0.000000 17 H 0.972115 0.000000 18 O 2.827006 3.639093 0.000000 19 C 3.120281 3.996404 1.421686 0.000000 20 H 3.726498 4.673040 2.087698 1.100541 0.000000 21 H 2.528910 3.339337 2.088171 1.094744 1.791436 22 H 3.970602 4.752050 2.022814 1.092980 1.783825 23 H 2.709079 3.616647 2.065589 2.464444 2.301229 24 H 5.823473 6.227227 4.758151 6.071164 6.196596 25 H 6.214542 6.758804 4.343365 5.586628 5.698456 26 C 7.230990 7.189698 6.578736 7.973544 8.588003 27 C 8.202544 8.066737 7.822083 9.224297 9.817319 28 C 9.370407 9.179341 8.972476 10.353600 11.002290 29 C 9.657370 9.487533 9.041923 10.372981 11.086970 30 C 8.840618 8.748217 7.980391 9.268095 10.005396 31 C 7.610917 7.590068 6.685962 8.011359 8.709272 32 H 7.107698 7.173853 5.914813 7.187848 7.904010 33 H 9.326271 9.249549 8.321737 9.532589 10.308026 34 O 10.878791 10.672363 10.261239 11.559106 12.306293 35 C 11.846956 11.586356 11.405997 12.733299 13.460819 36 H 11.598095 11.258957 11.422145 12.745709 13.496167 37 H 12.150821 11.941287 11.623527 12.987464 13.645385 38 H 12.736282 12.464939 12.250312 13.549219 14.303779 39 H 10.167635 9.929600 9.920534 11.308818 11.939541 40 H 8.206332 8.056035 8.032461 9.439462 9.963073 41 H 6.229508 6.267614 5.856561 7.262658 7.694917 42 H 4.030827 4.135075 4.179199 5.472889 5.883045 21 22 23 24 25 21 H 0.000000 22 H 1.787636 0.000000 23 H 2.739919 3.495538 0.000000 24 H 6.666313 6.637677 4.557107 0.000000 25 H 6.401507 5.901896 4.688112 1.783505 0.000000 26 C 8.386668 8.216398 7.327329 4.055212 4.409359 27 C 9.582225 9.529109 8.385082 4.838525 5.473495 28 C 10.705687 10.571266 9.683072 6.173147 6.642659 29 C 10.758187 10.447017 10.027161 6.771312 6.905715 30 C 9.699051 9.253198 9.154676 6.231170 6.087961 31 C 8.465967 8.068032 7.789578 4.929163 4.807950 32 H 7.693635 7.153269 7.210778 4.805177 4.372425 33 H 9.980874 9.394792 9.679513 7.018548 6.654399 34 O 11.935555 11.565933 11.334016 8.112354 8.168452 35 C 13.076723 12.806563 12.336422 8.916097 9.159652 36 H 13.005640 12.881743 12.267381 8.988958 9.411646 37 H 13.384442 13.102646 12.436368 8.719795 9.006265 38 H 13.894722 13.561799 13.273560 9.920175 10.067128 39 H 11.630393 11.571165 10.513611 6.889757 7.504272 40 H 9.760900 9.857210 8.327773 4.652573 5.608155 41 H 7.638238 7.766938 6.008672 2.453916 3.607247 42 H 5.673489 6.180254 3.977637 2.525067 3.740833 26 27 28 29 30 26 C 0.000000 27 C 1.392143 0.000000 28 C 2.432299 1.398546 0.000000 29 C 2.807208 2.414470 1.398602 0.000000 30 C 2.423386 2.781106 2.424930 1.405239 0.000000 31 C 1.403565 2.406789 2.795464 2.419312 1.385933 32 H 2.153551 3.388512 3.880726 3.404315 2.146388 33 H 3.415573 3.866429 3.398015 2.145984 1.085536 34 O 4.168360 3.696409 2.447530 1.364315 2.343147 35 C 5.056082 4.231519 2.834570 2.389104 3.649548 36 H 5.118323 4.165095 2.826596 2.721396 4.028550 37 H 5.114194 4.162700 2.825703 2.718994 4.023882 38 H 6.030798 5.291459 3.901328 3.264622 4.355376 39 H 3.405721 2.150026 1.083821 2.167858 3.415978 40 H 2.150208 1.087672 2.147729 3.395416 3.868763 41 H 2.163358 2.624229 4.021142 4.823821 4.585847 42 H 3.979427 4.711435 6.059268 6.700372 6.203723 31 32 33 34 35 31 C 0.000000 32 H 1.085276 0.000000 33 H 2.160369 2.495811 0.000000 34 O 3.624661 4.488707 2.525690 0.000000 35 C 4.806504 5.760916 3.942530 1.418601 0.000000 36 H 5.047987 6.042570 4.450047 2.089155 1.098131 37 H 5.042896 6.035499 4.444358 2.088986 1.098076 38 H 5.625502 6.501506 4.407039 2.013237 1.091516 39 H 3.879142 4.964368 4.301912 2.743179 2.549996 40 H 3.395706 4.290375 4.954032 4.586541 4.884576 41 H 3.439929 3.785219 5.555599 6.179105 6.847947 42 H 4.911642 4.838716 7.018557 8.045870 8.822965 36 37 38 39 40 36 H 0.000000 37 H 1.789511 0.000000 38 H 1.785576 1.785638 0.000000 39 H 2.345407 2.346859 3.633968 0.000000 40 H 4.684608 4.682738 5.973338 2.458872 0.000000 41 H 6.755902 6.740041 7.895282 4.681228 2.365303 42 H 8.626486 8.868731 9.837522 6.753430 4.482836 41 42 41 H 0.000000 42 H 2.332265 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348635 0.249608 -0.681333 2 8 0 -0.001091 0.442879 -0.263140 3 6 0 -0.852753 -0.548233 -0.841050 4 8 0 -0.446606 -1.852741 -0.467334 5 6 0 0.887757 -2.169522 -0.872210 6 6 0 1.829019 -1.140430 -0.258022 7 1 0 1.778465 -1.223454 0.833769 8 8 0 3.167210 -1.350876 -0.709465 9 6 0 4.084269 -0.434936 -0.138572 10 6 0 3.688368 1.008910 -0.512598 11 6 0 2.252659 1.307549 -0.075251 12 8 0 1.950468 2.625794 -0.524827 13 1 0 1.029364 2.803507 -0.274568 14 1 0 2.196415 1.251910 1.021137 15 1 0 3.727949 1.086595 -1.611532 16 8 0 4.609718 1.908051 0.078846 17 1 0 4.217402 2.791736 -0.022126 18 8 0 4.114677 -0.613466 1.257341 19 6 0 5.400927 -0.530678 1.857256 20 1 0 6.100233 -1.243661 1.394851 21 1 0 5.812947 0.480999 1.785054 22 1 0 5.268297 -0.798281 2.908638 23 1 0 5.058697 -0.681394 -0.578652 24 1 0 0.977827 -2.156767 -1.970413 25 1 0 1.093303 -3.181398 -0.515185 26 6 0 -2.256249 -0.318235 -0.356321 27 6 0 -3.268655 0.044531 -1.240344 28 6 0 -4.575027 0.270640 -0.795150 29 6 0 -4.870014 0.129439 0.564678 30 6 0 -3.854155 -0.237001 1.463816 31 6 0 -2.564724 -0.457131 1.005864 32 1 0 -1.782045 -0.744157 1.700741 33 1 0 -4.107138 -0.342490 2.514178 34 8 0 -6.102804 0.322590 1.116290 35 6 0 -7.172835 0.687723 0.259470 36 1 0 -6.981033 1.646505 -0.240372 37 1 0 -7.362988 -0.082412 -0.499808 38 1 0 -8.050300 0.785364 0.901288 39 1 0 -5.340962 0.550417 -1.509109 40 1 0 -3.046337 0.155022 -2.299304 41 1 0 -0.789219 -0.454312 -1.940436 42 1 0 1.403217 0.325010 -1.781236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7424469 0.1114992 0.1071694 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.3959128953 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000222 -0.000009 0.000009 Ang= 0.03 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) = -1110.13699000 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0089 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 0.000004332 0.000002615 0.000003634 2 8 0.000002776 0.000001510 0.000005493 3 6 -0.000008219 -0.000020746 -0.000002007 4 8 0.000005555 0.000015993 0.000000974 5 6 0.000003290 -0.000005002 0.000006459 6 6 0.000002344 -0.000000603 -0.000041103 7 1 0.000001353 0.000001557 0.000005871 8 8 -0.000012038 0.000002887 0.000018223 9 6 0.000028331 -0.000011051 -0.000001096 10 6 0.000019298 -0.000001415 0.000018340 11 6 -0.000012015 -0.000003006 -0.000003459 12 8 0.000000015 0.000001151 -0.000005748 13 1 0.000000183 -0.000002020 0.000009171 14 1 0.000002807 -0.000002015 -0.000001109 15 1 -0.000002805 0.000001630 0.000000101 16 8 -0.000003968 0.000014009 -0.000019422 17 1 -0.000002373 -0.000007343 0.000007318 18 8 -0.000034488 0.000010714 -0.000004276 19 6 0.000023254 -0.000001811 0.000016414 20 1 -0.000001734 0.000001237 -0.000003640 21 1 -0.000004207 -0.000001209 -0.000002070 22 1 -0.000001042 0.000001038 -0.000001600 23 1 -0.000004383 -0.000001147 0.000002440 24 1 0.000000382 0.000000375 0.000001449 25 1 -0.000000112 0.000001427 0.000001435 26 6 -0.000013737 0.000023952 -0.000020283 27 6 0.000011417 -0.000011451 -0.000001093 28 6 0.000012489 -0.000020648 0.000003723 29 6 -0.000015052 0.000012802 0.000005430 30 6 -0.000008511 0.000002673 0.000027333 31 6 0.000008572 -0.000000817 -0.000020487 32 1 -0.000005477 0.000000034 0.000000303 33 1 -0.000002204 -0.000000861 -0.000002398 34 8 0.000017453 0.000004945 -0.000002235 35 6 -0.000008509 0.000000196 0.000001892 36 1 0.000002034 -0.000003831 -0.000003567 37 1 0.000000673 -0.000001979 -0.000000593 38 1 -0.000001882 0.000000572 -0.000002743 39 1 -0.000003362 -0.000001102 0.000001781 40 1 -0.000002362 -0.000001794 -0.000000740 41 1 0.000002099 -0.000001327 0.000002256 42 1 -0.000000176 -0.000000140 -0.000000371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041103 RMS 0.000009896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026564 RMS 0.000004721 Search for a local minimum. Step number 13 out of a maximum of 243 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 5 6 7 8 9 10 11 12 13 DE= -1.11D-07 DEPred=-6.86D-08 R= 1.62D+00 Trust test= 1.62D+00 RLast= 5.34D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00355 0.00562 0.00655 0.00692 Eigenvalues --- 0.01106 0.01492 0.01582 0.01597 0.01644 Eigenvalues --- 0.01799 0.01881 0.02192 0.02588 0.02662 Eigenvalues --- 0.02795 0.02801 0.02827 0.02835 0.02840 Eigenvalues --- 0.02846 0.02859 0.03253 0.04028 0.04369 Eigenvalues --- 0.04865 0.04948 0.05112 0.05419 0.05482 Eigenvalues --- 0.05934 0.06233 0.06536 0.06759 0.06832 Eigenvalues --- 0.06916 0.07093 0.07278 0.07783 0.09368 Eigenvalues --- 0.09897 0.10038 0.10078 0.10127 0.10597 Eigenvalues --- 0.10664 0.11318 0.11438 0.12370 0.14301 Eigenvalues --- 0.15109 0.15544 0.15779 0.15984 0.15986 Eigenvalues --- 0.16000 0.16001 0.16008 0.16014 0.16041 Eigenvalues --- 0.16081 0.16179 0.16248 0.16942 0.17842 Eigenvalues --- 0.18526 0.19719 0.20547 0.21189 0.22008 Eigenvalues --- 0.22928 0.23418 0.23938 0.24797 0.24988 Eigenvalues --- 0.25188 0.28084 0.28526 0.28558 0.28615 Eigenvalues --- 0.30698 0.30872 0.31568 0.31661 0.31710 Eigenvalues --- 0.31751 0.31794 0.31865 0.31896 0.31936 Eigenvalues --- 0.31966 0.31986 0.32021 0.32057 0.32193 Eigenvalues --- 0.32432 0.33315 0.33331 0.33447 0.33857 Eigenvalues --- 0.38263 0.39263 0.40130 0.40281 0.41152 Eigenvalues --- 0.41696 0.42997 0.43308 0.44114 0.44544 Eigenvalues --- 0.44815 0.50191 0.50326 0.52007 0.55475 Eigenvalues --- 0.56182 0.56530 0.59096 0.59377 0.59723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.16460839D-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: 1.76117 -0.62574 -0.20271 0.06728 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00110092 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69510 -0.00000 -0.00001 0.00000 -0.00001 2.69508 R2 2.89206 0.00001 -0.00000 0.00003 0.00002 2.89209 R3 2.86830 0.00000 0.00003 -0.00000 0.00003 2.86833 R4 2.08595 0.00000 0.00000 -0.00000 -0.00000 2.08595 R5 2.70014 -0.00001 0.00011 -0.00008 0.00003 2.70017 R6 2.67672 0.00001 -0.00009 0.00008 -0.00001 2.67671 R7 2.83941 -0.00001 0.00000 -0.00006 -0.00005 2.83936 R8 2.08856 0.00000 -0.00001 0.00001 0.00000 2.08856 R9 2.70224 -0.00000 0.00004 -0.00003 0.00001 2.70225 R10 2.87973 0.00000 -0.00001 0.00002 0.00001 2.87974 R11 2.08241 -0.00000 -0.00001 0.00000 -0.00000 2.08241 R12 2.06457 0.00000 -0.00001 0.00001 -0.00000 2.06457 R13 2.07135 0.00000 0.00000 0.00001 0.00001 2.07136 R14 2.69830 -0.00003 0.00005 -0.00010 -0.00005 2.69826 R15 2.67639 -0.00001 0.00007 -0.00007 0.00000 2.67639 R16 2.91614 -0.00000 -0.00005 -0.00000 -0.00005 2.91609 R17 2.66000 0.00002 -0.00002 0.00004 0.00003 2.66003 R18 2.07347 -0.00000 -0.00002 -0.00000 -0.00002 2.07345 R19 2.89179 -0.00000 -0.00004 0.00001 -0.00003 2.89175 R20 2.08321 -0.00000 -0.00000 -0.00001 -0.00001 2.08320 R21 2.67724 0.00001 0.00002 0.00001 0.00003 2.67728 R22 2.69325 0.00000 0.00001 -0.00000 0.00001 2.69326 R23 2.07726 -0.00000 0.00000 -0.00001 -0.00001 2.07725 R24 1.83473 0.00001 -0.00000 0.00002 0.00002 1.83475 R25 1.83703 0.00001 -0.00001 0.00002 0.00001 1.83704 R26 2.68660 -0.00002 -0.00002 -0.00004 -0.00006 2.68654 R27 2.07972 0.00000 -0.00001 0.00002 0.00000 2.07972 R28 2.06877 0.00000 0.00002 0.00002 0.00003 2.06880 R29 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 R30 2.63077 0.00002 -0.00007 0.00006 -0.00001 2.63076 R31 2.65235 0.00000 0.00007 -0.00003 0.00004 2.65239 R32 2.64287 0.00001 0.00007 -0.00002 0.00005 2.64292 R33 2.05540 0.00000 -0.00001 0.00001 0.00000 2.05540 R34 2.64297 0.00002 -0.00008 0.00007 -0.00001 2.64297 R35 2.04813 0.00000 -0.00000 0.00000 0.00000 2.04813 R36 2.65552 0.00000 0.00005 -0.00002 0.00003 2.65555 R37 2.57818 -0.00001 0.00000 -0.00001 -0.00001 2.57817 R38 2.61903 0.00002 -0.00005 0.00005 0.00001 2.61904 R39 2.05137 -0.00000 -0.00000 0.00000 -0.00000 2.05136 R40 2.05087 0.00000 -0.00001 0.00001 0.00000 2.05088 R41 2.68077 -0.00000 0.00000 -0.00000 -0.00000 2.68076 R42 2.07517 0.00000 -0.00001 0.00001 0.00001 2.07517 R43 2.07506 0.00000 -0.00000 0.00001 0.00000 2.07507 R44 2.06267 -0.00000 -0.00000 -0.00000 -0.00001 2.06266 A1 1.91670 0.00000 0.00001 0.00001 0.00002 1.91672 A2 1.93064 -0.00000 -0.00003 -0.00001 -0.00003 1.93061 A3 1.90680 0.00000 0.00000 -0.00000 -0.00000 1.90680 A4 1.91311 0.00000 0.00002 0.00002 0.00003 1.91315 A5 1.89878 -0.00000 0.00002 -0.00002 0.00000 1.89878 A6 1.89739 -0.00000 -0.00002 -0.00000 -0.00002 1.89737 A7 1.92996 -0.00000 0.00001 -0.00002 -0.00001 1.92995 A8 1.94035 0.00000 -0.00001 0.00000 -0.00001 1.94034 A9 1.89663 -0.00000 0.00000 -0.00003 -0.00003 1.89660 A10 1.88506 0.00000 -0.00007 0.00011 0.00004 1.88509 A11 1.90042 -0.00001 0.00003 -0.00009 -0.00006 1.90036 A12 1.90099 0.00000 0.00003 0.00001 0.00005 1.90104 A13 1.94077 0.00000 0.00002 -0.00000 0.00001 1.94078 A14 1.97892 -0.00000 -0.00001 -0.00003 -0.00004 1.97887 A15 1.88879 -0.00000 -0.00004 -0.00001 -0.00004 1.88874 A16 1.93465 0.00000 -0.00002 0.00002 -0.00000 1.93464 A17 1.86316 -0.00000 0.00002 -0.00003 -0.00001 1.86315 A18 1.92129 0.00000 0.00001 0.00002 0.00003 1.92132 A19 1.95794 0.00000 0.00001 -0.00001 0.00001 1.95794 A20 1.89760 0.00000 0.00000 0.00001 0.00002 1.89762 A21 1.88389 -0.00000 -0.00000 -0.00001 -0.00001 1.88388 A22 1.90692 -0.00000 0.00000 -0.00003 -0.00002 1.90689 A23 1.91834 0.00000 0.00003 0.00002 0.00005 1.91839 A24 1.89844 -0.00000 -0.00001 -0.00005 -0.00006 1.89838 A25 1.93042 0.00000 -0.00000 0.00004 0.00003 1.93045 A26 1.92514 0.00000 -0.00002 0.00002 0.00001 1.92515 A27 1.96501 0.00000 -0.00006 0.00003 -0.00003 1.96498 A28 1.91907 0.00000 0.00006 -0.00001 0.00006 1.91913 A29 1.90891 0.00001 0.00006 0.00004 0.00010 1.90901 A30 1.84222 -0.00000 -0.00003 0.00002 -0.00002 1.84220 A31 1.94397 -0.00001 -0.00015 -0.00002 -0.00017 1.94381 A32 1.91855 0.00000 0.00001 -0.00001 -0.00000 1.91855 A33 1.92845 0.00000 0.00006 -0.00002 0.00004 1.92848 A34 1.93267 0.00000 0.00000 0.00001 0.00001 1.93267 A35 1.87375 0.00000 0.00006 0.00001 0.00007 1.87382 A36 1.90264 -0.00001 -0.00009 -0.00003 -0.00012 1.90251 A37 1.88056 -0.00000 -0.00002 0.00002 0.00000 1.88056 A38 1.94656 0.00000 0.00007 0.00000 0.00007 1.94663 A39 1.92633 -0.00000 -0.00002 -0.00000 -0.00002 1.92631 A40 1.88457 -0.00001 -0.00003 -0.00003 -0.00006 1.88451 A41 1.97409 0.00000 -0.00001 0.00001 -0.00000 1.97409 A42 1.90977 0.00000 -0.00001 -0.00001 -0.00002 1.90975 A43 1.86428 0.00001 0.00001 0.00005 0.00006 1.86433 A44 1.89989 0.00000 0.00005 -0.00002 0.00002 1.89991 A45 1.92900 -0.00000 -0.00000 0.00001 0.00000 1.92901 A46 1.86414 0.00000 -0.00002 0.00002 0.00000 1.86414 A47 1.84534 -0.00001 0.00005 -0.00009 -0.00004 1.84530 A48 2.01598 0.00000 0.00002 -0.00002 0.00000 2.01598 A49 1.93892 0.00000 0.00004 0.00002 0.00006 1.93898 A50 1.94603 0.00000 -0.00003 0.00000 -0.00003 1.94600 A51 1.85654 0.00000 0.00006 -0.00002 0.00004 1.85658 A52 1.90904 -0.00000 -0.00000 -0.00001 -0.00001 1.90903 A53 1.89933 -0.00000 -0.00001 -0.00000 -0.00001 1.89933 A54 1.91280 -0.00000 -0.00005 0.00000 -0.00005 1.91275 A55 2.11101 -0.00001 0.00007 -0.00006 0.00001 2.11101 A56 2.09814 0.00001 -0.00006 0.00004 -0.00001 2.09812 A57 2.07401 0.00000 -0.00001 0.00002 0.00001 2.07402 A58 2.11681 -0.00000 0.00001 -0.00001 -0.00000 2.11681 A59 2.08987 0.00000 0.00005 -0.00002 0.00002 2.08989 A60 2.07650 0.00000 -0.00005 0.00003 -0.00002 2.07648 A61 2.08311 -0.00001 0.00000 -0.00002 -0.00002 2.08309 A62 2.08537 0.00000 -0.00006 0.00005 -0.00001 2.08536 A63 2.11471 0.00000 0.00005 -0.00003 0.00002 2.11473 A64 2.08974 0.00001 -0.00000 0.00003 0.00003 2.08977 A65 2.17657 -0.00001 0.00002 -0.00004 -0.00002 2.17655 A66 2.01688 0.00000 -0.00002 0.00001 -0.00001 2.01687 A67 2.09736 -0.00000 0.00000 -0.00002 -0.00002 2.09734 A68 2.06688 0.00000 0.00000 0.00002 0.00002 2.06690 A69 2.11895 -0.00000 -0.00001 0.00000 -0.00001 2.11894 A70 2.10534 -0.00000 -0.00000 -0.00000 -0.00000 2.10534 A71 2.08182 0.00000 -0.00001 0.00001 0.00000 2.08183 A72 2.09602 -0.00000 0.00001 -0.00001 -0.00000 2.09602 A73 2.06441 -0.00001 -0.00005 0.00001 -0.00004 2.06437 A74 1.94755 0.00000 -0.00001 0.00001 -0.00000 1.94755 A75 1.94737 0.00000 0.00001 -0.00001 0.00000 1.94737 A76 1.84860 -0.00000 0.00001 -0.00001 -0.00001 1.84859 A77 1.90483 -0.00000 0.00001 -0.00003 -0.00002 1.90481 A78 1.90705 0.00000 -0.00001 0.00003 0.00002 1.90707 A79 1.90722 0.00000 -0.00000 0.00002 0.00001 1.90723 D1 -1.03423 -0.00000 0.00007 -0.00001 0.00006 -1.03417 D2 3.13504 -0.00000 0.00006 -0.00003 0.00003 3.13507 D3 1.04701 0.00000 0.00010 -0.00002 0.00008 1.04709 D4 1.00570 -0.00000 -0.00000 -0.00002 -0.00002 1.00568 D5 -1.05599 0.00000 0.00001 0.00006 0.00007 -1.05593 D6 3.11249 0.00000 0.00001 0.00003 0.00004 3.11254 D7 3.13012 -0.00000 -0.00002 -0.00001 -0.00002 3.13010 D8 1.06843 0.00000 -0.00000 0.00007 0.00006 1.06849 D9 -1.04627 -0.00000 -0.00000 0.00004 0.00004 -1.04623 D10 -1.08045 -0.00000 -0.00002 -0.00001 -0.00003 -1.08048 D11 3.14104 0.00000 -0.00001 0.00006 0.00005 3.14109 D12 1.02634 0.00000 -0.00001 0.00004 0.00003 1.02637 D13 3.09977 -0.00000 0.00003 -0.00001 0.00002 3.09979 D14 -1.12433 0.00000 0.00001 0.00003 0.00005 -1.12428 D15 1.03437 0.00000 -0.00001 0.00004 0.00004 1.03441 D16 0.98373 -0.00000 0.00003 -0.00003 -0.00001 0.98373 D17 3.04282 0.00000 0.00001 0.00001 0.00002 3.04284 D18 -1.08167 0.00000 -0.00001 0.00002 0.00001 -1.08166 D19 -1.08974 -0.00000 0.00001 -0.00002 -0.00002 -1.08975 D20 0.96935 0.00000 -0.00001 0.00002 0.00001 0.96937 D21 3.12805 0.00000 -0.00003 0.00003 0.00000 3.12805 D22 1.03489 0.00000 -0.00003 0.00004 0.00001 1.03490 D23 3.12614 -0.00000 0.00000 -0.00009 -0.00009 3.12606 D24 -1.04973 -0.00000 -0.00002 -0.00005 -0.00007 -1.04979 D25 -1.04258 -0.00001 -0.00005 -0.00007 -0.00012 -1.04269 D26 -3.13157 -0.00000 -0.00007 0.00002 -0.00004 -3.13162 D27 1.03251 0.00000 -0.00013 0.00008 -0.00005 1.03246 D28 2.00923 0.00000 0.00146 0.00007 0.00153 2.01077 D29 -1.12367 0.00000 0.00116 0.00010 0.00126 -1.12242 D30 -2.15801 0.00000 0.00147 0.00000 0.00147 -2.15654 D31 0.99227 0.00000 0.00116 0.00003 0.00119 0.99346 D32 -0.06336 -0.00000 0.00154 -0.00004 0.00150 -0.06186 D33 3.08692 -0.00000 0.00124 -0.00002 0.00122 3.08814 D34 1.01152 0.00000 0.00011 0.00003 0.00013 1.01166 D35 -1.09697 -0.00000 0.00012 -0.00000 0.00012 -1.09684 D36 3.12234 -0.00000 0.00012 -0.00000 0.00011 3.12245 D37 -0.96832 0.00000 -0.00006 -0.00001 -0.00006 -0.96839 D38 1.09880 -0.00000 -0.00006 -0.00007 -0.00013 1.09867 D39 -3.06755 -0.00000 -0.00009 -0.00004 -0.00013 -3.06768 D40 1.14845 0.00000 -0.00009 0.00002 -0.00007 1.14837 D41 -3.06762 -0.00000 -0.00010 -0.00004 -0.00014 -3.06775 D42 -0.95078 -0.00000 -0.00013 -0.00002 -0.00015 -0.95092 D43 -3.01923 0.00000 -0.00007 0.00004 -0.00002 -3.01926 D44 -0.95211 -0.00000 -0.00007 -0.00002 -0.00009 -0.95220 D45 1.16473 -0.00000 -0.00011 0.00001 -0.00010 1.16463 D46 1.08741 -0.00000 -0.00009 -0.00003 -0.00013 1.08729 D47 -3.11727 -0.00000 -0.00008 -0.00001 -0.00008 -3.11736 D48 -1.01631 -0.00000 -0.00011 -0.00003 -0.00013 -1.01644 D49 -1.04872 0.00000 0.00006 -0.00001 0.00005 -1.04867 D50 1.09109 -0.00000 -0.00004 -0.00000 -0.00005 1.09104 D51 -3.11718 0.00000 0.00004 0.00000 0.00004 -3.11714 D52 0.98378 0.00000 0.00004 0.00003 0.00007 0.98385 D53 -1.06481 0.00000 0.00003 -0.00000 0.00002 -1.06479 D54 3.13153 0.00000 0.00006 0.00001 0.00008 3.13161 D55 -1.13519 -0.00000 0.00002 -0.00001 0.00001 -1.13518 D56 3.09941 -0.00000 0.00000 -0.00004 -0.00004 3.09937 D57 1.01256 -0.00000 0.00004 -0.00002 0.00002 1.01258 D58 3.00461 0.00000 0.00004 0.00004 0.00008 3.00469 D59 0.95602 -0.00000 0.00003 0.00001 0.00003 0.95606 D60 -1.13082 0.00000 0.00007 0.00002 0.00009 -1.13074 D61 2.44073 -0.00001 -0.00146 0.00004 -0.00142 2.43932 D62 -1.71757 -0.00000 -0.00144 0.00005 -0.00139 -1.71896 D63 0.42013 -0.00001 -0.00149 0.00001 -0.00148 0.41865 D64 -0.95774 -0.00000 -0.00003 -0.00001 -0.00004 -0.95778 D65 -3.08606 -0.00000 -0.00000 -0.00003 -0.00003 -3.08610 D66 1.11397 -0.00000 -0.00003 -0.00005 -0.00008 1.11389 D67 1.08667 0.00000 0.00003 0.00001 0.00005 1.08671 D68 -1.04165 0.00000 0.00006 -0.00001 0.00005 -1.04160 D69 -3.12481 -0.00000 0.00004 -0.00003 0.00000 -3.12480 D70 -3.07985 0.00000 0.00004 0.00003 0.00006 -3.07978 D71 1.07501 0.00000 0.00007 0.00000 0.00007 1.07509 D72 -1.00814 0.00000 0.00004 -0.00002 0.00002 -1.00812 D73 -2.93628 -0.00000 0.00033 -0.00010 0.00023 -2.93605 D74 -0.79686 0.00000 0.00031 -0.00011 0.00020 -0.79666 D75 1.29297 0.00000 0.00032 -0.00009 0.00023 1.29321 D76 1.03696 0.00000 0.00004 -0.00005 -0.00001 1.03695 D77 3.10785 -0.00000 -0.00000 -0.00005 -0.00005 3.10780 D78 -1.11113 0.00000 0.00006 -0.00005 0.00001 -1.11111 D79 -0.97040 0.00000 0.00016 -0.00005 0.00011 -0.97029 D80 1.16394 0.00000 0.00016 -0.00005 0.00011 1.16405 D81 -3.03475 0.00000 0.00012 -0.00005 0.00006 -3.03468 D82 -3.13265 -0.00000 -0.00028 -0.00001 -0.00029 -3.13294 D83 0.01002 -0.00000 -0.00035 -0.00002 -0.00036 0.00965 D84 0.00037 -0.00000 0.00001 -0.00003 -0.00002 0.00035 D85 -3.14014 -0.00000 -0.00005 -0.00004 -0.00009 -3.14024 D86 3.13289 0.00000 0.00028 -0.00001 0.00027 3.13317 D87 -0.01342 0.00000 0.00041 0.00002 0.00044 -0.01299 D88 -0.00020 0.00000 -0.00002 0.00002 0.00000 -0.00019 D89 3.13667 0.00000 0.00012 0.00005 0.00017 3.13684 D90 -0.00008 -0.00000 -0.00003 -0.00001 -0.00003 -0.00012 D91 -3.13999 -0.00000 0.00005 -0.00007 -0.00002 -3.14001 D92 3.14044 0.00000 0.00004 0.00000 0.00004 3.14048 D93 0.00053 0.00000 0.00011 -0.00006 0.00005 0.00058 D94 -0.00039 0.00000 0.00004 0.00006 0.00010 -0.00028 D95 -3.14147 0.00000 0.00002 0.00008 0.00010 -3.14136 D96 3.13950 0.00000 -0.00004 0.00013 0.00009 3.13958 D97 -0.00158 0.00000 -0.00005 0.00014 0.00009 -0.00150 D98 0.00056 -0.00000 -0.00004 -0.00008 -0.00012 0.00044 D99 -3.13948 -0.00000 -0.00005 -0.00005 -0.00010 -3.13958 D100 -3.14150 -0.00000 -0.00002 -0.00009 -0.00012 3.14157 D101 0.00164 -0.00000 -0.00003 -0.00007 -0.00010 0.00154 D102 0.00493 -0.00001 -0.00023 -0.00019 -0.00043 0.00451 D103 -3.13617 -0.00001 -0.00025 -0.00018 -0.00043 -3.13659 D104 -0.00027 0.00000 0.00003 0.00004 0.00006 -0.00020 D105 -3.13710 -0.00000 -0.00011 0.00001 -0.00010 -3.13720 D106 3.13973 0.00000 0.00004 0.00001 0.00005 3.13978 D107 0.00290 -0.00000 -0.00010 -0.00002 -0.00012 0.00278 D108 -1.07082 0.00000 0.00025 0.00008 0.00033 -1.07049 D109 1.06521 0.00000 0.00026 0.00004 0.00030 1.06551 D110 3.13884 0.00000 0.00026 0.00005 0.00031 3.13915 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006070 0.001800 NO RMS Displacement 0.001101 0.001200 YES Predicted change in Energy=-3.571441D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021567 0.007009 -0.006348 2 8 0 -0.023525 -0.023906 1.419492 3 6 0 1.312608 -0.083094 1.922389 4 8 0 2.069765 1.035497 1.496004 5 6 0 2.169577 1.144358 0.073682 6 6 0 0.759391 1.227972 -0.497837 7 1 0 0.279916 2.139134 -0.121860 8 8 0 0.795524 1.239947 -1.925185 9 6 0 -0.493835 1.348658 -2.501035 10 6 0 -1.366934 0.152455 -2.067395 11 6 0 -1.440867 0.060631 -0.541693 12 8 0 -2.198778 -1.106752 -0.235080 13 1 0 -2.219274 -1.182006 0.732690 14 1 0 -1.943419 0.958810 -0.155651 15 1 0 -0.876431 -0.763476 -2.435799 16 8 0 -2.654281 0.288150 -2.643172 17 1 0 -3.213393 -0.369839 -2.196557 18 8 0 -1.074379 2.572699 -2.118798 19 6 0 -1.801076 3.249705 -3.135990 20 1 0 -1.174542 3.418422 -4.024912 21 1 0 -2.699230 2.694307 -3.424704 22 1 0 -2.087570 4.217916 -2.717547 23 1 0 -0.334552 1.321337 -3.586289 24 1 0 2.698671 0.275502 -0.349956 25 1 0 2.752495 2.044957 -0.133042 26 6 0 1.261332 -0.091744 3.424013 27 6 0 1.699763 -1.196341 4.149060 28 6 0 1.645667 -1.215899 5.546449 29 6 0 1.141389 -0.103961 6.228632 30 6 0 0.697128 1.015456 5.504561 31 6 0 0.757606 1.018206 4.119946 32 1 0 0.417961 1.885001 3.562150 33 1 0 0.311519 1.867522 6.055627 34 8 0 1.039186 -0.005721 7.585555 35 6 0 1.477122 -1.101001 8.373590 36 1 0 0.902899 -2.011152 8.154976 37 1 0 2.545643 -1.304746 8.223512 38 1 0 1.308262 -0.809270 9.411753 39 1 0 1.996264 -2.090727 6.081639 40 1 0 2.094036 -2.063978 3.624858 41 1 0 1.783654 -1.004084 1.533281 42 1 0 0.467176 -0.905555 -0.389505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426177 0.000000 3 C 2.346949 1.428866 0.000000 4 O 2.772818 2.347350 1.416452 0.000000 5 C 2.470036 2.825906 2.378813 1.429969 0.000000 6 C 1.530427 2.419981 2.807568 2.393643 1.523894 7 H 2.156430 2.673310 3.191192 2.653122 2.144443 8 O 2.422748 3.668110 4.101419 3.656504 2.427474 9 C 2.871676 4.180390 4.987969 4.758827 3.710077 10 C 2.465579 3.740887 4.811840 5.028765 4.251470 11 C 1.517854 2.421209 3.697835 4.174579 3.819484 12 O 2.456223 2.939709 4.246455 5.079995 4.923958 13 H 2.605734 2.575695 3.885509 4.888336 5.010816 14 H 2.149821 2.670730 4.000691 4.340448 4.123561 15 H 2.688247 4.017174 4.924289 5.232155 4.383548 16 O 3.736718 4.850103 6.059569 6.325181 5.602142 17 H 3.889317 4.834330 6.126388 6.597101 6.035159 18 O 3.486205 4.512888 5.392786 5.031444 4.167779 19 C 4.845243 5.884610 6.811004 6.429735 5.522731 20 H 5.395919 6.543393 7.336001 6.832596 5.757862 21 H 5.106526 6.165575 7.238799 7.050413 6.192441 22 H 5.417629 6.274427 7.182542 6.720509 5.946514 23 H 3.826408 5.192713 5.918708 5.629578 4.438173 24 H 2.754968 3.260513 2.685761 2.093008 1.101962 25 H 3.444518 3.794318 3.290392 2.034434 1.092523 26 C 3.663736 2.381924 1.502524 2.375175 3.684776 27 C 4.656012 3.434365 2.519379 3.486647 4.723166 28 C 5.925263 4.608560 3.811560 4.653467 5.983015 29 C 6.343482 4.948864 4.309696 4.955604 6.363873 30 C 5.648328 4.276377 3.797049 4.237106 5.628425 31 C 4.319252 2.998101 2.519949 2.933792 4.287403 32 H 4.056380 2.903415 2.713412 2.778322 3.973175 33 H 6.349803 5.018316 4.678753 4.957203 6.305474 34 O 7.665661 6.256998 5.670291 6.263296 7.683014 35 C 8.584703 7.195245 6.533085 7.226137 8.626100 36 H 8.457827 7.083371 6.536850 7.415225 8.767498 37 H 8.720199 7.384839 6.535821 7.138807 8.518172 38 H 9.546485 8.140435 7.524488 8.163463 9.579044 39 H 6.748016 5.485153 4.668761 5.550381 6.825786 40 H 4.685128 3.675541 2.726341 3.760233 4.786437 41 H 2.579067 2.059026 1.105220 2.059888 2.625865 42 H 1.103835 2.071368 2.595390 3.145014 2.704599 6 7 8 9 10 6 C 0.000000 7 H 1.096116 0.000000 8 O 1.427855 2.079993 0.000000 9 C 2.365997 2.623741 1.416287 0.000000 10 C 2.853332 3.231736 2.424683 1.543129 0.000000 11 C 2.491133 2.730848 2.882062 2.528815 1.530250 12 O 3.777663 4.085648 4.162847 3.751056 2.373804 13 H 4.024256 4.243369 4.692458 4.454030 3.216792 14 H 2.737648 2.517444 3.272934 2.784619 2.153440 15 H 3.224512 3.888007 2.658922 2.147497 1.102381 16 O 4.139913 4.288668 3.650011 2.410893 1.416755 17 H 4.606697 4.775199 4.328565 3.231398 1.923249 18 O 2.792583 2.451501 2.304399 1.407627 2.438403 19 C 4.195622 3.827385 3.499644 2.392911 3.305046 20 H 4.580221 4.357274 3.610508 2.658850 3.812535 21 H 4.762221 4.482444 4.071490 2.743666 3.174636 22 H 4.687437 4.082146 4.219997 3.289303 4.179711 23 H 3.277799 3.612289 2.010713 1.097221 2.176956 24 H 2.165612 3.061949 2.652069 3.996361 4.415188 25 H 2.184721 2.474397 2.773004 4.078098 4.928791 26 C 4.168273 4.302698 5.532115 6.345200 6.092863 27 C 5.324964 5.601974 6.606784 7.450682 7.061741 28 C 6.579619 6.726905 7.910704 8.713004 8.301734 29 C 6.867703 6.789872 8.271060 8.999508 8.670726 30 C 6.006481 5.752680 7.433788 8.100555 7.895545 31 C 4.622545 4.413342 6.049315 6.746310 6.598968 32 H 4.126955 3.695344 5.538004 6.154775 6.154620 33 H 6.599810 6.183536 8.020066 8.610127 8.470073 34 O 8.181779 8.036240 9.595063 10.291929 9.949567 35 C 9.200080 9.170848 10.583449 11.320026 10.893759 36 H 9.240330 9.280032 10.592017 11.260096 10.692531 37 H 9.255662 9.308010 10.608224 11.458398 11.105605 38 H 10.131711 10.031966 11.532057 12.240046 11.825921 39 H 7.472156 7.702011 8.754678 9.575607 9.096687 40 H 5.441951 5.915664 6.588250 7.474606 7.020872 41 H 3.186946 3.857530 4.239465 5.195966 4.922261 42 H 2.156168 3.062161 2.658816 3.234745 2.701603 11 12 13 14 15 11 C 0.000000 12 O 1.425210 0.000000 13 H 1.942708 0.970908 0.000000 14 H 1.099232 2.082801 2.334168 0.000000 15 H 2.141350 2.590291 3.466658 3.050214 0.000000 16 O 2.437284 2.819954 3.707700 2.672615 2.075974 17 H 2.462870 2.328063 3.198184 2.746532 2.381927 18 O 2.988656 4.283810 4.851761 2.685855 3.357043 19 C 4.126781 5.249015 5.897596 3.761765 4.177422 20 H 4.845462 5.990750 6.700013 4.648875 4.483572 21 H 4.102619 4.987204 5.704392 3.777553 4.031971 22 H 4.736622 5.875976 6.409418 4.147995 5.134248 23 H 3.476044 4.538895 5.335962 3.806463 2.442070 24 H 4.149543 5.090072 5.242388 4.696133 4.267502 25 H 4.657127 5.870161 5.990098 4.819942 5.134111 26 C 4.801241 5.137272 4.532825 4.918138 6.273648 27 C 5.783312 5.867481 5.199100 6.037217 7.084103 28 C 6.944184 6.943901 6.173427 7.079890 8.383434 29 C 7.247926 7.344513 6.531586 7.169700 8.920702 30 C 6.483818 6.770045 6.008743 6.246095 8.287943 31 C 5.242243 5.676434 5.017594 5.057647 6.987293 32 H 4.860565 5.496987 4.936334 4.500666 6.683209 33 H 7.061185 7.397357 6.636128 6.670118 8.968706 34 O 8.497484 8.535749 7.678735 8.351798 10.230901 35 C 9.452318 9.360634 8.488419 9.417584 11.067793 36 H 9.242163 8.990627 8.094799 9.273011 10.811440 37 H 9.725499 9.700335 8.878733 9.771680 11.208232 38 H 10.362698 10.268846 9.375957 10.258399 12.047384 39 H 7.765998 7.646406 6.870792 7.982766 9.086293 40 H 5.862564 5.851808 5.267557 6.303217 6.873613 41 H 3.979531 4.358601 4.086078 4.538338 4.784093 42 H 2.144133 2.677992 2.924511 3.056389 2.452099 16 17 18 19 20 16 O 0.000000 17 H 0.972122 0.000000 18 O 2.826698 3.638675 0.000000 19 C 3.121159 3.997283 1.421655 0.000000 20 H 3.727926 4.674475 2.087713 1.100542 0.000000 21 H 2.530297 3.340913 2.088138 1.094762 1.791442 22 H 3.971115 4.752516 2.022819 1.092981 1.783821 23 H 2.708891 3.616512 2.065619 2.464156 2.301247 24 H 5.823495 6.227271 4.758343 6.070880 6.195565 25 H 6.214527 6.758784 4.343582 5.586065 5.696900 26 C 7.230980 7.189667 6.578568 7.973535 8.587271 27 C 8.203403 8.067779 7.822249 9.224703 9.816897 28 C 9.371319 9.180438 8.972633 10.354052 11.001884 29 C 9.657627 9.487815 9.041777 10.373105 11.086292 30 C 8.840049 8.747481 7.979903 9.267794 10.004411 31 C 7.610107 7.589052 6.685398 8.010933 8.708211 32 H 7.105957 7.171732 5.913813 7.186906 7.902591 33 H 9.325207 9.248207 8.321010 9.532014 10.306838 34 O 10.879105 10.672710 10.261086 11.559257 12.305620 35 C 11.847670 11.587215 11.405983 12.733643 13.460288 36 H 11.599152 11.260196 11.422424 12.746529 13.496136 37 H 12.151598 11.942294 11.623361 12.987504 13.644485 38 H 12.736848 12.465605 12.250237 13.549505 14.303204 39 H 10.169019 9.931289 9.920865 11.309495 11.939309 40 H 8.207754 8.057778 8.032884 9.440137 9.962896 41 H 6.229598 6.267730 5.856570 7.262719 7.694348 42 H 4.030811 4.135096 4.179127 5.473055 5.882873 21 22 23 24 25 21 H 0.000000 22 H 1.787620 0.000000 23 H 2.739135 3.495420 0.000000 24 H 6.666486 6.637487 4.557200 0.000000 25 H 6.401406 5.901496 4.688113 1.783514 0.000000 26 C 8.387673 8.216269 7.327208 4.055078 4.409275 27 C 9.583850 9.529342 8.385271 4.837900 5.472719 28 C 10.707448 10.571520 9.683272 6.172575 6.641903 29 C 10.759533 10.446957 10.027091 6.771036 6.905390 30 C 9.699771 9.252748 9.154315 6.231298 6.088266 31 C 8.466450 8.067496 7.789144 4.929438 4.808504 32 H 7.693373 7.152256 7.210005 4.805902 4.373795 33 H 9.981225 9.394070 9.678960 7.018868 6.655033 34 O 11.936989 11.565882 11.333947 8.112048 8.168076 35 C 13.078457 12.806687 12.336475 8.915560 9.158954 36 H 13.007908 12.882389 12.267603 8.988184 9.410859 37 H 13.385890 13.102413 12.436368 8.719228 9.005292 38 H 13.896390 13.561865 13.273561 9.919724 10.066555 39 H 11.632487 11.571618 10.513977 6.888964 7.503201 40 H 9.762838 9.857694 8.328208 4.651655 5.607025 41 H 7.639107 7.766930 6.008692 2.453809 3.607207 42 H 5.674290 6.180329 3.977593 2.525080 3.740853 26 27 28 29 30 26 C 0.000000 27 C 1.392139 0.000000 28 C 2.432319 1.398573 0.000000 29 C 2.807209 2.414476 1.398598 0.000000 30 C 2.423406 2.781135 2.424959 1.405255 0.000000 31 C 1.403585 2.406808 2.795494 2.419319 1.385938 32 H 2.153573 3.388532 3.880759 3.404327 2.146393 33 H 3.415590 3.866455 3.398043 2.146010 1.085534 34 O 4.168355 3.696409 2.447510 1.364309 2.343149 35 C 5.056034 4.231468 2.834491 2.389069 3.649536 36 H 5.118067 4.164886 2.826401 2.721224 4.028325 37 H 5.114295 4.162742 2.825688 2.719073 4.024058 38 H 6.030760 5.291412 3.901251 3.264593 4.355371 39 H 3.405735 2.150046 1.083822 2.167869 3.416013 40 H 2.150220 1.087673 2.147740 3.395415 3.868792 41 H 2.163343 2.624175 4.021122 4.823799 4.585863 42 H 3.979434 4.711942 6.059761 6.700511 6.203481 31 32 33 34 35 31 C 0.000000 32 H 1.085279 0.000000 33 H 2.160369 2.495809 0.000000 34 O 3.624660 4.488713 2.525712 0.000000 35 C 4.806478 5.760902 3.942552 1.418599 0.000000 36 H 5.047731 6.042287 4.449844 2.089154 1.098134 37 H 5.043058 6.035711 4.444583 2.088987 1.098078 38 H 5.625487 6.501506 4.407073 2.013228 1.091513 39 H 3.879171 4.964401 4.301950 2.743175 2.549923 40 H 3.395735 4.290408 4.954059 4.586530 4.884503 41 H 3.439951 3.785266 5.555619 6.179076 6.847860 42 H 4.911248 4.837892 7.018113 8.046023 8.823267 36 37 38 39 40 36 H 0.000000 37 H 1.789501 0.000000 38 H 1.785589 1.785645 0.000000 39 H 2.345316 2.346743 3.633887 0.000000 40 H 4.684396 4.682734 5.973264 2.458871 0.000000 41 H 6.755498 6.740193 7.895205 4.681191 2.365250 42 H 8.626724 8.869241 9.837751 6.754143 4.483718 41 42 41 H 0.000000 42 H 2.332365 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348698 0.249629 -0.681442 2 8 0 -0.001003 0.443188 -0.263324 3 6 0 -0.852774 -0.548024 -0.840943 4 8 0 -0.446776 -1.852446 -0.466797 5 6 0 0.887518 -2.169502 -0.871701 6 6 0 1.828919 -1.140371 -0.257776 7 1 0 1.778270 -1.223116 0.834039 8 8 0 3.167087 -1.351122 -0.709066 9 6 0 4.084185 -0.435049 -0.138444 10 6 0 3.688459 1.008704 -0.512910 11 6 0 2.252816 1.307664 -0.075626 12 8 0 1.950725 2.625822 -0.525542 13 1 0 1.029624 2.803669 -0.275335 14 1 0 2.196550 1.252303 1.020769 15 1 0 3.728042 1.086123 -1.611857 16 8 0 4.610041 1.907793 0.078292 17 1 0 4.217791 2.791511 -0.022715 18 8 0 4.114537 -0.612922 1.257569 19 6 0 5.400971 -0.531760 1.857237 20 1 0 6.099217 -1.245924 1.395052 21 1 0 5.814427 0.479315 1.784549 22 1 0 5.268153 -0.798691 2.908767 23 1 0 5.058596 -0.681731 -0.578405 24 1 0 0.977502 -2.157009 -1.969913 25 1 0 1.092947 -3.181319 -0.514447 26 6 0 -2.256193 -0.317769 -0.356199 27 6 0 -3.269008 0.043089 -1.240527 28 6 0 -4.575437 0.269097 -0.795365 29 6 0 -4.870018 0.129697 0.564732 30 6 0 -3.853720 -0.234736 1.464216 31 6 0 -2.564266 -0.454806 1.006285 32 1 0 -1.781222 -0.740189 1.701431 33 1 0 -4.106376 -0.338756 2.514800 34 8 0 -6.102816 0.322829 1.116317 35 6 0 -7.173123 0.686489 0.259219 36 1 0 -6.981703 1.644656 -0.241952 37 1 0 -7.363179 -0.084712 -0.499004 38 1 0 -8.050488 0.784712 0.901080 39 1 0 -5.341689 0.547382 -1.509567 40 1 0 -3.047003 0.152211 -2.299696 41 1 0 -0.789291 -0.454438 -1.940362 42 1 0 1.403310 0.324758 -1.781363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7425229 0.1114955 0.1071691 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.3954240337 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000176 -0.000007 0.000008 Ang= 0.02 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) = -1110.13699006 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0089 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 -0.000003857 -0.000001401 -0.000001037 2 8 0.000019731 -0.000000906 0.000003225 3 6 -0.000031940 -0.000017223 0.000004100 4 8 0.000011661 0.000011605 -0.000010107 5 6 0.000000140 -0.000000993 0.000008350 6 6 0.000004768 0.000003524 -0.000024316 7 1 0.000000202 0.000000267 0.000003154 8 8 -0.000008967 -0.000000319 0.000014748 9 6 0.000022650 -0.000005256 0.000002129 10 6 -0.000001049 -0.000000823 0.000001131 11 6 -0.000002483 -0.000002993 0.000003661 12 8 0.000002646 0.000004984 -0.000004623 13 1 0.000001456 -0.000000219 0.000001156 14 1 -0.000000411 0.000000238 -0.000001421 15 1 0.000001359 0.000000900 -0.000000978 16 8 -0.000000973 0.000005505 -0.000002387 17 1 -0.000002344 -0.000002685 -0.000000187 18 8 -0.000015214 0.000004400 -0.000005022 19 6 0.000009955 -0.000003683 0.000007232 20 1 -0.000000784 0.000001125 -0.000000890 21 1 -0.000002472 -0.000000393 -0.000000924 22 1 -0.000000934 0.000000306 -0.000000376 23 1 -0.000004726 0.000001181 0.000000921 24 1 0.000000496 0.000000626 -0.000000580 25 1 -0.000000190 0.000001409 -0.000001100 26 6 -0.000008124 0.000026983 0.000001117 27 6 0.000004043 -0.000014010 0.000020668 28 6 0.000012477 -0.000015437 -0.000020631 29 6 -0.000016543 0.000021160 0.000002320 30 6 -0.000000494 -0.000007424 0.000017262 31 6 0.000006212 -0.000012185 -0.000017496 32 1 -0.000000476 0.000000207 0.000000688 33 1 -0.000001364 -0.000000972 -0.000000118 34 8 0.000011279 -0.000000372 0.000000388 35 6 -0.000006279 -0.000000565 0.000002980 36 1 0.000001088 -0.000001189 -0.000001502 37 1 0.000000294 -0.000000586 0.000000904 38 1 -0.000000863 -0.000000532 -0.000000545 39 1 -0.000003509 0.000000899 0.000001626 40 1 0.000000438 0.000001438 -0.000002360 41 1 0.000001865 0.000003329 -0.000001192 42 1 0.000001238 0.000000084 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031940 RMS 0.000008144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017705 RMS 0.000003435 Search for a local minimum. Step number 14 out of a maximum of 243 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 5 6 7 8 9 10 11 12 13 14 DE= -5.57D-08 DEPred=-3.57D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 4.39D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00069 0.00356 0.00473 0.00657 0.00686 Eigenvalues --- 0.01091 0.01494 0.01587 0.01594 0.01650 Eigenvalues --- 0.01780 0.01848 0.02169 0.02507 0.02657 Eigenvalues --- 0.02792 0.02804 0.02828 0.02836 0.02844 Eigenvalues --- 0.02845 0.02860 0.03241 0.04037 0.04354 Eigenvalues --- 0.04857 0.04928 0.05112 0.05433 0.05508 Eigenvalues --- 0.05941 0.06228 0.06522 0.06765 0.06828 Eigenvalues --- 0.06993 0.07100 0.07275 0.07857 0.09377 Eigenvalues --- 0.09892 0.10043 0.10099 0.10204 0.10601 Eigenvalues --- 0.10664 0.11321 0.11443 0.12369 0.14335 Eigenvalues --- 0.15105 0.15453 0.15803 0.15937 0.15991 Eigenvalues --- 0.16000 0.16002 0.16008 0.16045 0.16058 Eigenvalues --- 0.16076 0.16166 0.16315 0.16906 0.17887 Eigenvalues --- 0.18528 0.19823 0.20512 0.21314 0.22011 Eigenvalues --- 0.22910 0.23395 0.23991 0.24625 0.25001 Eigenvalues --- 0.25230 0.28041 0.28313 0.28554 0.28620 Eigenvalues --- 0.30799 0.31134 0.31559 0.31662 0.31733 Eigenvalues --- 0.31761 0.31814 0.31875 0.31897 0.31941 Eigenvalues --- 0.31967 0.31981 0.32024 0.32060 0.32205 Eigenvalues --- 0.32376 0.33313 0.33327 0.33431 0.33866 Eigenvalues --- 0.37044 0.39218 0.40148 0.40581 0.40870 Eigenvalues --- 0.41915 0.42971 0.43271 0.43966 0.44609 Eigenvalues --- 0.44784 0.50135 0.50324 0.52090 0.56189 Eigenvalues --- 0.56203 0.57236 0.59106 0.59383 0.59448 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-7.39562085D-09. 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. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.19513 -0.19513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015899 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69508 0.00000 -0.00000 0.00001 0.00000 2.69509 R2 2.89209 0.00000 0.00000 0.00001 0.00002 2.89210 R3 2.86833 0.00000 0.00001 0.00001 0.00001 2.86834 R4 2.08595 0.00000 -0.00000 0.00000 0.00000 2.08595 R5 2.70017 -0.00002 0.00001 -0.00003 -0.00002 2.70014 R6 2.67671 0.00002 -0.00000 0.00004 0.00003 2.67674 R7 2.83936 0.00001 -0.00001 0.00002 0.00001 2.83937 R8 2.08856 -0.00000 0.00000 -0.00001 -0.00001 2.08856 R9 2.70225 -0.00000 0.00000 -0.00000 -0.00000 2.70225 R10 2.87974 0.00000 0.00000 0.00001 0.00001 2.87975 R11 2.08241 0.00000 -0.00000 0.00000 -0.00000 2.08241 R12 2.06457 0.00000 -0.00000 0.00000 0.00000 2.06457 R13 2.07136 0.00000 0.00000 0.00000 0.00001 2.07137 R14 2.69826 -0.00002 -0.00001 -0.00004 -0.00005 2.69821 R15 2.67639 -0.00001 0.00000 -0.00002 -0.00001 2.67638 R16 2.91609 -0.00000 -0.00001 -0.00000 -0.00001 2.91608 R17 2.66003 0.00000 0.00001 0.00001 0.00002 2.66005 R18 2.07345 -0.00000 -0.00000 -0.00001 -0.00001 2.07344 R19 2.89175 -0.00000 -0.00001 -0.00000 -0.00001 2.89174 R20 2.08320 0.00000 -0.00000 0.00000 -0.00000 2.08320 R21 2.67728 0.00000 0.00001 0.00002 0.00002 2.67730 R22 2.69326 -0.00001 0.00000 -0.00001 -0.00001 2.69324 R23 2.07725 0.00000 -0.00000 0.00000 -0.00000 2.07725 R24 1.83475 0.00000 0.00000 0.00000 0.00000 1.83475 R25 1.83704 0.00000 0.00000 0.00001 0.00001 1.83705 R26 2.68654 -0.00001 -0.00001 -0.00002 -0.00003 2.68651 R27 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 R28 2.06880 0.00000 0.00001 0.00001 0.00001 2.06881 R29 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R30 2.63076 0.00002 -0.00000 0.00003 0.00003 2.63079 R31 2.65239 -0.00001 0.00001 -0.00002 -0.00002 2.65237 R32 2.64292 -0.00001 0.00001 -0.00002 -0.00001 2.64291 R33 2.05540 0.00000 0.00000 -0.00000 -0.00000 2.05540 R34 2.64297 0.00002 -0.00000 0.00003 0.00003 2.64299 R35 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R36 2.65555 -0.00001 0.00001 -0.00002 -0.00001 2.65554 R37 2.57817 0.00000 -0.00000 0.00000 0.00000 2.57817 R38 2.61904 0.00001 0.00000 0.00002 0.00002 2.61907 R39 2.05136 -0.00000 -0.00000 -0.00000 -0.00000 2.05136 R40 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R41 2.68076 0.00000 -0.00000 -0.00000 -0.00000 2.68076 R42 2.07517 0.00000 0.00000 -0.00000 -0.00000 2.07517 R43 2.07507 0.00000 0.00000 0.00000 0.00000 2.07507 R44 2.06266 -0.00000 -0.00000 -0.00000 -0.00000 2.06266 A1 1.91672 0.00000 0.00000 0.00000 0.00000 1.91672 A2 1.93061 0.00000 -0.00001 -0.00000 -0.00001 1.93060 A3 1.90680 -0.00000 -0.00000 -0.00000 -0.00000 1.90680 A4 1.91315 -0.00000 0.00001 0.00000 0.00001 1.91316 A5 1.89878 0.00000 0.00000 -0.00000 -0.00000 1.89878 A6 1.89737 0.00000 -0.00000 0.00000 -0.00000 1.89737 A7 1.92995 0.00001 -0.00000 0.00003 0.00002 1.92998 A8 1.94034 -0.00000 -0.00000 -0.00000 -0.00001 1.94034 A9 1.89660 0.00000 -0.00001 0.00004 0.00003 1.89663 A10 1.88509 -0.00000 0.00001 -0.00001 -0.00000 1.88509 A11 1.90036 0.00000 -0.00001 0.00002 0.00001 1.90037 A12 1.90104 -0.00000 0.00001 -0.00004 -0.00003 1.90101 A13 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94079 A14 1.97887 0.00000 -0.00001 0.00001 -0.00000 1.97887 A15 1.88874 -0.00000 -0.00001 0.00001 -0.00000 1.88874 A16 1.93464 0.00000 -0.00000 0.00000 0.00000 1.93465 A17 1.86315 0.00000 -0.00000 0.00001 0.00001 1.86316 A18 1.92132 -0.00000 0.00001 -0.00000 0.00000 1.92133 A19 1.95794 -0.00000 0.00000 -0.00001 -0.00001 1.95793 A20 1.89762 0.00000 0.00000 -0.00001 -0.00000 1.89761 A21 1.88388 -0.00000 -0.00000 -0.00001 -0.00001 1.88387 A22 1.90689 -0.00000 -0.00000 -0.00001 -0.00002 1.90688 A23 1.91839 -0.00000 0.00001 0.00000 0.00001 1.91840 A24 1.89838 -0.00000 -0.00001 -0.00002 -0.00003 1.89835 A25 1.93045 0.00000 0.00001 0.00002 0.00002 1.93047 A26 1.92515 0.00000 0.00000 0.00002 0.00002 1.92517 A27 1.96498 0.00000 -0.00001 0.00003 0.00002 1.96500 A28 1.91913 0.00000 0.00001 0.00003 0.00004 1.91917 A29 1.90901 0.00001 0.00002 0.00003 0.00005 1.90906 A30 1.84220 0.00000 -0.00000 0.00003 0.00002 1.84223 A31 1.94381 -0.00001 -0.00003 -0.00005 -0.00008 1.94373 A32 1.91855 -0.00000 -0.00000 -0.00001 -0.00001 1.91853 A33 1.92848 0.00000 0.00001 -0.00003 -0.00002 1.92847 A34 1.93267 -0.00000 0.00000 -0.00001 -0.00001 1.93266 A35 1.87382 0.00000 0.00001 0.00000 0.00001 1.87384 A36 1.90251 -0.00000 -0.00002 -0.00002 -0.00004 1.90247 A37 1.88056 -0.00000 0.00000 0.00001 0.00001 1.88058 A38 1.94663 0.00000 0.00001 0.00001 0.00002 1.94665 A39 1.92631 0.00000 -0.00000 0.00000 -0.00000 1.92631 A40 1.88451 -0.00000 -0.00001 0.00000 -0.00001 1.88450 A41 1.97409 0.00000 -0.00000 -0.00000 -0.00000 1.97408 A42 1.90975 0.00000 -0.00000 0.00001 0.00000 1.90975 A43 1.86433 -0.00000 0.00001 -0.00001 0.00000 1.86434 A44 1.89991 0.00000 0.00000 -0.00000 0.00000 1.89991 A45 1.92901 0.00000 0.00000 0.00001 0.00001 1.92901 A46 1.86414 -0.00000 0.00000 -0.00001 -0.00001 1.86413 A47 1.84530 0.00000 -0.00001 0.00002 0.00001 1.84532 A48 2.01598 -0.00000 0.00000 0.00001 0.00001 2.01599 A49 1.93898 0.00000 0.00001 0.00001 0.00003 1.93900 A50 1.94600 0.00000 -0.00001 0.00000 -0.00000 1.94600 A51 1.85658 0.00000 0.00001 0.00001 0.00002 1.85660 A52 1.90903 -0.00000 -0.00000 -0.00001 -0.00001 1.90901 A53 1.89933 -0.00000 -0.00000 -0.00001 -0.00001 1.89931 A54 1.91275 -0.00000 -0.00001 -0.00001 -0.00002 1.91273 A55 2.11101 -0.00000 0.00000 -0.00002 -0.00002 2.11100 A56 2.09812 0.00000 -0.00000 0.00002 0.00002 2.09814 A57 2.07402 -0.00000 0.00000 -0.00000 -0.00000 2.07402 A58 2.11681 0.00000 -0.00000 0.00000 0.00000 2.11682 A59 2.08989 -0.00000 0.00000 -0.00002 -0.00001 2.08988 A60 2.07648 0.00000 -0.00000 0.00001 0.00001 2.07649 A61 2.08309 -0.00000 -0.00000 -0.00000 -0.00001 2.08308 A62 2.08536 0.00000 -0.00000 0.00002 0.00002 2.08538 A63 2.11473 -0.00000 0.00000 -0.00001 -0.00001 2.11472 A64 2.08977 -0.00000 0.00001 -0.00000 0.00000 2.08977 A65 2.17655 -0.00000 -0.00000 -0.00000 -0.00001 2.17654 A66 2.01687 0.00000 -0.00000 0.00001 0.00000 2.01687 A67 2.09734 0.00000 -0.00000 0.00000 -0.00000 2.09734 A68 2.06690 0.00000 0.00000 0.00000 0.00001 2.06691 A69 2.11894 -0.00000 -0.00000 -0.00001 -0.00001 2.11893 A70 2.10534 0.00000 -0.00000 0.00000 0.00000 2.10534 A71 2.08183 0.00000 0.00000 0.00000 0.00001 2.08183 A72 2.09602 -0.00000 -0.00000 -0.00001 -0.00001 2.09601 A73 2.06437 0.00001 -0.00001 0.00002 0.00002 2.06438 A74 1.94755 0.00000 -0.00000 -0.00000 -0.00000 1.94755 A75 1.94737 0.00000 0.00000 0.00001 0.00001 1.94738 A76 1.84859 -0.00000 -0.00000 -0.00000 -0.00000 1.84859 A77 1.90481 -0.00000 -0.00000 -0.00001 -0.00001 1.90480 A78 1.90707 0.00000 0.00000 0.00001 0.00001 1.90708 A79 1.90723 -0.00000 0.00000 -0.00001 -0.00000 1.90723 D1 -1.03417 -0.00000 0.00001 0.00000 0.00001 -1.03415 D2 3.13507 -0.00000 0.00001 -0.00000 0.00000 3.13507 D3 1.04709 -0.00000 0.00002 -0.00000 0.00001 1.04710 D4 1.00568 -0.00000 -0.00000 -0.00000 -0.00001 1.00568 D5 -1.05593 -0.00000 0.00001 0.00003 0.00005 -1.05588 D6 3.11254 -0.00000 0.00001 0.00001 0.00002 3.11256 D7 3.13010 -0.00000 -0.00000 -0.00000 -0.00001 3.13009 D8 1.06849 0.00000 0.00001 0.00003 0.00005 1.06854 D9 -1.04623 0.00000 0.00001 0.00001 0.00002 -1.04621 D10 -1.08048 -0.00000 -0.00001 0.00000 -0.00001 -1.08049 D11 3.14109 0.00000 0.00001 0.00004 0.00005 3.14114 D12 1.02637 0.00000 0.00001 0.00002 0.00002 1.02639 D13 3.09979 0.00000 0.00000 0.00001 0.00002 3.09981 D14 -1.12428 -0.00000 0.00001 0.00000 0.00001 -1.12427 D15 1.03441 0.00000 0.00001 0.00001 0.00002 1.03443 D16 0.98373 0.00000 -0.00000 0.00001 0.00001 0.98374 D17 3.04284 -0.00000 0.00000 0.00000 0.00001 3.04285 D18 -1.08166 0.00000 0.00000 0.00001 0.00001 -1.08164 D19 -1.08975 0.00000 -0.00000 0.00001 0.00001 -1.08974 D20 0.96937 -0.00000 0.00000 0.00000 0.00000 0.96937 D21 3.12805 0.00000 0.00000 0.00001 0.00001 3.12806 D22 1.03490 -0.00000 0.00000 -0.00003 -0.00003 1.03487 D23 3.12606 -0.00000 -0.00002 0.00001 -0.00000 3.12606 D24 -1.04979 0.00000 -0.00001 0.00003 0.00002 -1.04977 D25 -1.04269 0.00000 -0.00002 0.00003 0.00001 -1.04268 D26 -3.13162 -0.00000 -0.00001 -0.00002 -0.00003 -3.13165 D27 1.03246 -0.00000 -0.00001 -0.00001 -0.00002 1.03244 D28 2.01077 0.00000 0.00030 -0.00017 0.00013 2.01090 D29 -1.12242 0.00000 0.00025 -0.00014 0.00011 -1.12231 D30 -2.15654 0.00000 0.00029 -0.00014 0.00014 -2.15639 D31 0.99346 0.00000 0.00023 -0.00011 0.00012 0.99359 D32 -0.06186 -0.00000 0.00029 -0.00018 0.00011 -0.06175 D33 3.08814 -0.00000 0.00024 -0.00015 0.00009 3.08823 D34 1.01166 -0.00000 0.00003 -0.00000 0.00002 1.01168 D35 -1.09684 -0.00000 0.00002 -0.00001 0.00002 -1.09683 D36 3.12245 -0.00000 0.00002 -0.00001 0.00001 3.12247 D37 -0.96839 -0.00000 -0.00001 -0.00001 -0.00002 -0.96841 D38 1.09867 -0.00000 -0.00002 -0.00004 -0.00007 1.09861 D39 -3.06768 -0.00000 -0.00003 -0.00002 -0.00004 -3.06772 D40 1.14837 0.00000 -0.00001 -0.00000 -0.00002 1.14836 D41 -3.06775 -0.00000 -0.00003 -0.00003 -0.00006 -3.06781 D42 -0.95092 0.00000 -0.00003 -0.00001 -0.00004 -0.95096 D43 -3.01926 -0.00000 -0.00000 -0.00002 -0.00003 -3.01928 D44 -0.95220 -0.00000 -0.00002 -0.00005 -0.00007 -0.95227 D45 1.16463 -0.00000 -0.00002 -0.00003 -0.00005 1.16458 D46 1.08729 -0.00000 -0.00002 -0.00005 -0.00007 1.08722 D47 -3.11736 -0.00000 -0.00002 -0.00005 -0.00006 -3.11742 D48 -1.01644 -0.00000 -0.00003 -0.00005 -0.00007 -1.01651 D49 -1.04867 0.00000 0.00001 0.00004 0.00005 -1.04862 D50 1.09104 -0.00000 -0.00001 0.00003 0.00002 1.09105 D51 -3.11714 -0.00000 0.00001 0.00003 0.00003 -3.11711 D52 0.98385 -0.00000 0.00001 -0.00003 -0.00002 0.98383 D53 -1.06479 -0.00000 0.00000 -0.00004 -0.00004 -1.06483 D54 3.13161 -0.00000 0.00001 -0.00004 -0.00003 3.13158 D55 -1.13518 -0.00000 0.00000 -0.00006 -0.00006 -1.13524 D56 3.09937 -0.00000 -0.00001 -0.00007 -0.00008 3.09929 D57 1.01258 -0.00000 0.00000 -0.00007 -0.00006 1.01251 D58 3.00469 0.00000 0.00002 0.00001 0.00003 3.00472 D59 0.95606 0.00000 0.00001 -0.00000 0.00001 0.95606 D60 -1.13074 0.00000 0.00002 0.00000 0.00002 -1.13072 D61 2.43932 0.00000 -0.00028 -0.00015 -0.00042 2.43889 D62 -1.71896 0.00000 -0.00027 -0.00012 -0.00039 -1.71935 D63 0.41865 -0.00000 -0.00029 -0.00018 -0.00047 0.41818 D64 -0.95778 -0.00000 -0.00001 0.00001 -0.00000 -0.95778 D65 -3.08610 -0.00000 -0.00001 0.00001 0.00001 -3.08609 D66 1.11389 -0.00000 -0.00002 0.00001 -0.00000 1.11388 D67 1.08671 -0.00000 0.00001 0.00001 0.00002 1.08673 D68 -1.04160 -0.00000 0.00001 0.00002 0.00003 -1.04157 D69 -3.12480 -0.00000 0.00000 0.00002 0.00002 -3.12479 D70 -3.07978 0.00000 0.00001 0.00003 0.00004 -3.07974 D71 1.07509 0.00000 0.00001 0.00004 0.00005 1.07514 D72 -1.00812 0.00000 0.00000 0.00004 0.00004 -1.00808 D73 -2.93605 -0.00000 0.00004 -0.00001 0.00003 -2.93602 D74 -0.79666 -0.00000 0.00004 -0.00003 0.00001 -0.79665 D75 1.29321 0.00000 0.00005 -0.00000 0.00004 1.29325 D76 1.03695 0.00000 -0.00000 -0.00004 -0.00004 1.03691 D77 3.10780 -0.00000 -0.00001 -0.00004 -0.00005 3.10775 D78 -1.11111 -0.00000 0.00000 -0.00005 -0.00004 -1.11116 D79 -0.97029 0.00000 0.00002 0.00011 0.00013 -0.97016 D80 1.16405 0.00000 0.00002 0.00010 0.00013 1.16418 D81 -3.03468 -0.00000 0.00001 0.00010 0.00011 -3.03457 D82 -3.13294 -0.00000 -0.00006 0.00002 -0.00004 -3.13298 D83 0.00965 0.00000 -0.00007 0.00002 -0.00005 0.00960 D84 0.00035 -0.00000 -0.00000 -0.00002 -0.00002 0.00033 D85 -3.14024 -0.00000 -0.00002 -0.00001 -0.00003 -3.14026 D86 3.13317 -0.00000 0.00005 -0.00002 0.00003 3.13320 D87 -0.01299 -0.00000 0.00009 -0.00002 0.00007 -0.01292 D88 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D89 3.13684 0.00000 0.00003 0.00002 0.00005 3.13689 D90 -0.00012 0.00000 -0.00001 0.00000 -0.00000 -0.00012 D91 -3.14001 -0.00000 -0.00000 -0.00001 -0.00002 -3.14003 D92 3.14048 -0.00000 0.00001 -0.00000 0.00000 3.14049 D93 0.00058 -0.00000 0.00001 -0.00002 -0.00001 0.00057 D94 -0.00028 0.00000 0.00002 0.00002 0.00004 -0.00025 D95 -3.14136 0.00000 0.00002 0.00005 0.00007 -3.14130 D96 3.13958 0.00000 0.00002 0.00004 0.00005 3.13964 D97 -0.00150 0.00000 0.00002 0.00007 0.00008 -0.00141 D98 0.00044 -0.00000 -0.00002 -0.00002 -0.00005 0.00040 D99 -3.13958 -0.00000 -0.00002 -0.00002 -0.00004 -3.13963 D100 3.14157 -0.00000 -0.00002 -0.00005 -0.00008 3.14149 D101 0.00154 -0.00000 -0.00002 -0.00005 -0.00007 0.00147 D102 0.00451 -0.00000 -0.00008 -0.00033 -0.00041 0.00409 D103 -3.13659 -0.00000 -0.00008 -0.00030 -0.00038 -3.13698 D104 -0.00020 0.00000 0.00001 0.00001 0.00002 -0.00018 D105 -3.13720 0.00000 -0.00002 0.00000 -0.00002 -3.13722 D106 3.13978 0.00000 0.00001 0.00001 0.00002 3.13980 D107 0.00278 0.00000 -0.00002 0.00000 -0.00002 0.00276 D108 -1.07049 0.00000 0.00006 0.00026 0.00032 -1.07017 D109 1.06551 0.00000 0.00006 0.00025 0.00031 1.06582 D110 3.13915 0.00000 0.00006 0.00025 0.00031 3.13946 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-7.699490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4262 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5179 -DE/DX = 0.0 ! ! R4 R(1,42) 1.1038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4289 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4165 -DE/DX = 0.0 ! ! R7 R(3,26) 1.5025 -DE/DX = 0.0 ! ! R8 R(3,41) 1.1052 -DE/DX = 0.0 ! ! R9 R(4,5) 1.43 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5239 -DE/DX = 0.0 ! ! R11 R(5,24) 1.102 -DE/DX = 0.0 ! ! R12 R(5,25) 1.0925 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4279 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4163 -DE/DX = 0.0 ! ! R16 R(9,10) 1.5431 -DE/DX = 0.0 ! ! R17 R(9,18) 1.4076 -DE/DX = 0.0 ! ! R18 R(9,23) 1.0972 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5303 -DE/DX = 0.0 ! ! R20 R(10,15) 1.1024 -DE/DX = 0.0 ! ! R21 R(10,16) 1.4168 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4252 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0992 -DE/DX = 0.0 ! ! R24 R(12,13) 0.9709 -DE/DX = 0.0 ! ! R25 R(16,17) 0.9721 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4217 -DE/DX = 0.0 ! ! R27 R(19,20) 1.1005 -DE/DX = 0.0 ! ! R28 R(19,21) 1.0948 -DE/DX = 0.0 ! ! R29 R(19,22) 1.093 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3921 -DE/DX = 0.0 ! ! R31 R(26,31) 1.4036 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3986 -DE/DX = 0.0 ! ! R33 R(27,40) 1.0877 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3986 -DE/DX = 0.0 ! ! R35 R(28,39) 1.0838 -DE/DX = 0.0 ! ! R36 R(29,30) 1.4053 -DE/DX = 0.0 ! ! R37 R(29,34) 1.3643 -DE/DX = 0.0 ! ! R38 R(30,31) 1.3859 -DE/DX = 0.0 ! ! R39 R(30,33) 1.0855 -DE/DX = 0.0 ! ! R40 R(31,32) 1.0853 -DE/DX = 0.0 ! ! R41 R(34,35) 1.4186 -DE/DX = 0.0 ! ! R42 R(35,36) 1.0981 -DE/DX = 0.0 ! ! R43 R(35,37) 1.0981 -DE/DX = 0.0 ! ! R44 R(35,38) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8198 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.6156 -DE/DX = 0.0 ! ! A3 A(2,1,42) 109.2517 -DE/DX = 0.0 ! ! A4 A(6,1,11) 109.6153 -DE/DX = 0.0 ! ! A5 A(6,1,42) 108.7923 -DE/DX = 0.0 ! ! A6 A(11,1,42) 108.7112 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5782 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.1735 -DE/DX = 0.0 ! ! A9 A(2,3,26) 108.6672 -DE/DX = 0.0 ! ! A10 A(2,3,41) 108.0079 -DE/DX = 0.0 ! ! A11 A(4,3,26) 108.8827 -DE/DX = 0.0 ! ! A12 A(4,3,41) 108.9215 -DE/DX = 0.0 ! ! A13 A(26,3,41) 111.1985 -DE/DX = 0.0 ! ! A14 A(3,4,5) 113.3811 -DE/DX = 0.0 ! ! A15 A(4,5,6) 108.2171 -DE/DX = 0.0 ! ! A16 A(4,5,24) 110.8469 -DE/DX = 0.0 ! ! A17 A(4,5,25) 106.7504 -DE/DX = 0.0 ! ! A18 A(6,5,24) 110.0838 -DE/DX = 0.0 ! ! A19 A(6,5,25) 112.1818 -DE/DX = 0.0 ! ! A20 A(24,5,25) 108.7253 -DE/DX = 0.0 ! ! A21 A(1,6,5) 107.9385 -DE/DX = 0.0 ! ! A22 A(1,6,7) 109.257 -DE/DX = 0.0 ! ! A23 A(1,6,8) 109.9156 -DE/DX = 0.0 ! ! A24 A(5,6,7) 108.7694 -DE/DX = 0.0 ! ! A25 A(5,6,8) 110.6065 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.303 -DE/DX = 0.0 ! ! A27 A(6,8,9) 112.5849 -DE/DX = 0.0 ! ! A28 A(8,9,10) 109.958 -DE/DX = 0.0 ! ! A29 A(8,9,18) 109.3783 -DE/DX = 0.0 ! ! A30 A(8,9,23) 105.5504 -DE/DX = 0.0 ! ! A31 A(10,9,18) 111.3719 -DE/DX = 0.0 ! ! A32 A(10,9,23) 109.9246 -DE/DX = 0.0 ! ! A33 A(18,9,23) 110.494 -DE/DX = 0.0 ! ! A34 A(9,10,11) 110.734 -DE/DX = 0.0 ! ! A35 A(9,10,15) 107.362 -DE/DX = 0.0 ! ! A36 A(9,10,16) 109.0059 -DE/DX = 0.0 ! ! A37 A(11,10,15) 107.7483 -DE/DX = 0.0 ! ! A38 A(11,10,16) 111.5334 -DE/DX = 0.0 ! ! A39 A(15,10,16) 110.3692 -DE/DX = 0.0 ! ! A40 A(1,11,10) 107.9744 -DE/DX = 0.0 ! ! A41 A(1,11,12) 113.1068 -DE/DX = 0.0 ! ! A42 A(1,11,14) 109.4206 -DE/DX = 0.0 ! ! A43 A(10,11,12) 106.8184 -DE/DX = 0.0 ! ! A44 A(10,11,14) 108.8569 -DE/DX = 0.0 ! ! A45 A(12,11,14) 110.524 -DE/DX = 0.0 ! ! A46 A(11,12,13) 106.8073 -DE/DX = 0.0 ! ! A47 A(10,16,17) 105.728 -DE/DX = 0.0 ! ! A48 A(9,18,19) 115.5074 -DE/DX = 0.0 ! ! A49 A(18,19,20) 111.0952 -DE/DX = 0.0 ! ! A50 A(18,19,21) 111.4978 -DE/DX = 0.0 ! ! A51 A(18,19,22) 106.3742 -DE/DX = 0.0 ! ! A52 A(20,19,21) 109.3792 -DE/DX = 0.0 ! ! A53 A(20,19,22) 108.8233 -DE/DX = 0.0 ! ! A54 A(21,19,22) 109.5924 -DE/DX = 0.0 ! ! A55 A(3,26,27) 120.9522 -DE/DX = 0.0 ! ! A56 A(3,26,31) 120.2135 -DE/DX = 0.0 ! ! A57 A(27,26,31) 118.8326 -DE/DX = 0.0 ! ! A58 A(26,27,28) 121.2845 -DE/DX = 0.0 ! ! A59 A(26,27,40) 119.7419 -DE/DX = 0.0 ! ! A60 A(28,27,40) 118.9735 -DE/DX = 0.0 ! ! A61 A(27,28,29) 119.3522 -DE/DX = 0.0 ! ! A62 A(27,28,39) 119.4824 -DE/DX = 0.0 ! ! A63 A(29,28,39) 121.1653 -DE/DX = 0.0 ! ! A64 A(28,29,30) 119.7348 -DE/DX = 0.0 ! ! A65 A(28,29,34) 124.707 -DE/DX = 0.0 ! ! A66 A(30,29,34) 115.5582 -DE/DX = 0.0 ! ! A67 A(29,30,31) 120.169 -DE/DX = 0.0 ! ! A68 A(29,30,33) 118.4246 -DE/DX = 0.0 ! ! A69 A(31,30,33) 121.4064 -DE/DX = 0.0 ! ! A70 A(26,31,30) 120.6268 -DE/DX = 0.0 ! ! A71 A(26,31,32) 119.2798 -DE/DX = 0.0 ! ! A72 A(30,31,32) 120.0929 -DE/DX = 0.0 ! ! A73 A(29,34,35) 118.2795 -DE/DX = 0.0 ! ! A74 A(34,35,36) 111.5863 -DE/DX = 0.0 ! ! A75 A(34,35,37) 111.5761 -DE/DX = 0.0 ! ! A76 A(34,35,38) 105.9164 -DE/DX = 0.0 ! ! A77 A(36,35,37) 109.1377 -DE/DX = 0.0 ! ! A78 A(36,35,38) 109.2671 -DE/DX = 0.0 ! ! A79 A(37,35,38) 109.2763 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.2533 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 179.6262 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) 59.9939 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 57.6214 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -60.5001 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 178.3352 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 179.3415 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 61.2201 -DE/DX = 0.0 ! ! D9 D(11,1,6,8) -59.9446 -DE/DX = 0.0 ! ! D10 D(42,1,6,5) -61.9071 -DE/DX = 0.0 ! ! D11 D(42,1,6,7) 179.9714 -DE/DX = 0.0 ! ! D12 D(42,1,6,8) 58.8067 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 177.6049 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -64.4164 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 59.2671 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 56.3634 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 174.342 -DE/DX = 0.0 ! ! D18 D(6,1,11,14) -61.9744 -DE/DX = 0.0 ! ! D19 D(42,1,11,10) -62.4381 -DE/DX = 0.0 ! ! D20 D(42,1,11,12) 55.5406 -DE/DX = 0.0 ! ! D21 D(42,1,11,14) 179.2241 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 59.2954 -DE/DX = 0.0 ! ! D23 D(1,2,3,26) 179.11 -DE/DX = 0.0 ! ! D24 D(1,2,3,41) -60.1487 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -59.7419 -DE/DX = 0.0 ! ! D26 D(26,3,4,5) -179.4283 -DE/DX = 0.0 ! ! D27 D(41,3,4,5) 59.1557 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) 115.2084 -DE/DX = 0.0 ! ! D29 D(2,3,26,31) -64.3098 -DE/DX = 0.0 ! ! D30 D(4,3,26,27) -123.5606 -DE/DX = 0.0 ! ! D31 D(4,3,26,31) 56.9213 -DE/DX = 0.0 ! ! D32 D(41,3,26,27) -3.5442 -DE/DX = 0.0 ! ! D33 D(41,3,26,31) 176.9377 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 57.9637 -DE/DX = 0.0 ! ! D35 D(3,4,5,24) -62.8444 -DE/DX = 0.0 ! ! D36 D(3,4,5,25) 178.9034 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -55.4844 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 62.9494 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -175.7653 -DE/DX = 0.0 ! ! D40 D(24,5,6,1) 65.7969 -DE/DX = 0.0 ! ! D41 D(24,5,6,7) -175.7693 -DE/DX = 0.0 ! ! D42 D(24,5,6,8) -54.4839 -DE/DX = 0.0 ! ! D43 D(25,5,6,1) -172.9908 -DE/DX = 0.0 ! ! D44 D(25,5,6,7) -54.557 -DE/DX = 0.0 ! ! D45 D(25,5,6,8) 66.7284 -DE/DX = 0.0 ! ! D46 D(1,6,8,9) 62.2971 -DE/DX = 0.0 ! ! D47 D(5,6,8,9) -178.6114 -DE/DX = 0.0 ! ! D48 D(7,6,8,9) -58.2378 -DE/DX = 0.0 ! ! D49 D(6,8,9,10) -60.0844 -DE/DX = 0.0 ! ! D50 D(6,8,9,18) 62.5119 -DE/DX = 0.0 ! ! D51 D(6,8,9,23) -178.5992 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 56.3703 -DE/DX = 0.0 ! ! D53 D(8,9,10,15) -61.0078 -DE/DX = 0.0 ! ! D54 D(8,9,10,16) 179.4278 -DE/DX = 0.0 ! ! D55 D(18,9,10,11) -65.041 -DE/DX = 0.0 ! ! D56 D(18,9,10,15) 177.5809 -DE/DX = 0.0 ! ! D57 D(18,9,10,16) 58.0164 -DE/DX = 0.0 ! ! D58 D(23,9,10,11) 172.1561 -DE/DX = 0.0 ! ! D59 D(23,9,10,15) 54.778 -DE/DX = 0.0 ! ! D60 D(23,9,10,16) -64.7865 -DE/DX = 0.0 ! ! D61 D(8,9,18,19) 139.7625 -DE/DX = 0.0 ! ! D62 D(10,9,18,19) -98.489 -DE/DX = 0.0 ! ! D63 D(23,9,18,19) 23.9867 -DE/DX = 0.0 ! ! D64 D(9,10,11,1) -54.8767 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -176.8203 -DE/DX = 0.0 ! ! D66 D(9,10,11,14) 63.821 -DE/DX = 0.0 ! ! D67 D(15,10,11,1) 62.2642 -DE/DX = 0.0 ! ! D68 D(15,10,11,12) -59.6793 -DE/DX = 0.0 ! ! D69 D(15,10,11,14) -179.038 -DE/DX = 0.0 ! ! D70 D(16,10,11,1) -176.4586 -DE/DX = 0.0 ! ! D71 D(16,10,11,12) 61.5979 -DE/DX = 0.0 ! ! D72 D(16,10,11,14) -57.7608 -DE/DX = 0.0 ! ! D73 D(9,10,16,17) -168.2235 -DE/DX = 0.0 ! ! D74 D(11,10,16,17) -45.6452 -DE/DX = 0.0 ! ! D75 D(15,10,16,17) 74.0952 -DE/DX = 0.0 ! ! D76 D(1,11,12,13) 59.4127 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 178.0636 -DE/DX = 0.0 ! ! D78 D(14,11,12,13) -63.6622 -DE/DX = 0.0 ! ! D79 D(9,18,19,20) -55.5935 -DE/DX = 0.0 ! ! D80 D(9,18,19,21) 66.6953 -DE/DX = 0.0 ! ! D81 D(9,18,19,22) -173.8745 -DE/DX = 0.0 ! ! D82 D(3,26,27,28) -179.5044 -DE/DX = 0.0 ! ! D83 D(3,26,27,40) 0.5531 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.0203 -DE/DX = 0.0 ! ! D85 D(31,26,27,40) -179.9222 -DE/DX = 0.0 ! ! D86 D(3,26,31,30) 179.5173 -DE/DX = 0.0 ! ! D87 D(3,26,31,32) -0.744 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.011 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 179.7277 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.0066 -DE/DX = 0.0 ! ! D91 D(26,27,28,39) -179.9096 -DE/DX = 0.0 ! ! D92 D(40,27,28,29) 179.9363 -DE/DX = 0.0 ! ! D93 D(40,27,28,39) 0.0334 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.0163 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.9869 -DE/DX = 0.0 ! ! D96 D(39,28,29,30) 179.8849 -DE/DX = 0.0 ! ! D97 D(39,28,29,34) -0.0857 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.0255 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.8849 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) 179.9987 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.0884 -DE/DX = 0.0 ! ! D102 D(28,29,34,35) 0.2582 -DE/DX = 0.0 ! ! D103 D(30,29,34,35) -179.7135 -DE/DX = 0.0 ! ! D104 D(29,30,31,26) -0.0117 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -179.7483 -DE/DX = 0.0 ! ! D106 D(33,30,31,26) 179.8959 -DE/DX = 0.0 ! ! D107 D(33,30,31,32) 0.1593 -DE/DX = 0.0 ! ! D108 D(29,34,35,36) -61.3348 -DE/DX = 0.0 ! ! D109 D(29,34,35,37) 61.0492 -DE/DX = 0.0 ! ! D110 D(29,34,35,38) 179.86 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021567 0.007009 -0.006348 2 8 0 -0.023525 -0.023906 1.419492 3 6 0 1.312608 -0.083094 1.922389 4 8 0 2.069765 1.035497 1.496004 5 6 0 2.169577 1.144358 0.073682 6 6 0 0.759391 1.227972 -0.497837 7 1 0 0.279916 2.139134 -0.121860 8 8 0 0.795524 1.239947 -1.925185 9 6 0 -0.493835 1.348658 -2.501035 10 6 0 -1.366934 0.152455 -2.067395 11 6 0 -1.440867 0.060631 -0.541693 12 8 0 -2.198778 -1.106752 -0.235080 13 1 0 -2.219274 -1.182006 0.732690 14 1 0 -1.943419 0.958810 -0.155651 15 1 0 -0.876431 -0.763476 -2.435799 16 8 0 -2.654281 0.288150 -2.643172 17 1 0 -3.213393 -0.369839 -2.196557 18 8 0 -1.074379 2.572699 -2.118798 19 6 0 -1.801076 3.249705 -3.135990 20 1 0 -1.174542 3.418422 -4.024912 21 1 0 -2.699230 2.694307 -3.424704 22 1 0 -2.087570 4.217916 -2.717547 23 1 0 -0.334552 1.321337 -3.586289 24 1 0 2.698671 0.275502 -0.349956 25 1 0 2.752495 2.044957 -0.133042 26 6 0 1.261332 -0.091744 3.424013 27 6 0 1.699763 -1.196341 4.149060 28 6 0 1.645667 -1.215899 5.546449 29 6 0 1.141389 -0.103961 6.228632 30 6 0 0.697128 1.015456 5.504561 31 6 0 0.757606 1.018206 4.119946 32 1 0 0.417961 1.885001 3.562150 33 1 0 0.311519 1.867522 6.055627 34 8 0 1.039186 -0.005721 7.585555 35 6 0 1.477122 -1.101001 8.373590 36 1 0 0.902899 -2.011152 8.154976 37 1 0 2.545643 -1.304746 8.223512 38 1 0 1.308262 -0.809270 9.411753 39 1 0 1.996264 -2.090727 6.081639 40 1 0 2.094036 -2.063978 3.624858 41 1 0 1.783654 -1.004084 1.533281 42 1 0 0.467176 -0.905555 -0.389505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426177 0.000000 3 C 2.346949 1.428866 0.000000 4 O 2.772818 2.347350 1.416452 0.000000 5 C 2.470036 2.825906 2.378813 1.429969 0.000000 6 C 1.530427 2.419981 2.807568 2.393643 1.523894 7 H 2.156430 2.673310 3.191192 2.653122 2.144443 8 O 2.422748 3.668110 4.101419 3.656504 2.427474 9 C 2.871676 4.180390 4.987969 4.758827 3.710077 10 C 2.465579 3.740887 4.811840 5.028765 4.251470 11 C 1.517854 2.421209 3.697835 4.174579 3.819484 12 O 2.456223 2.939709 4.246455 5.079995 4.923958 13 H 2.605734 2.575695 3.885509 4.888336 5.010816 14 H 2.149821 2.670730 4.000691 4.340448 4.123561 15 H 2.688247 4.017174 4.924289 5.232155 4.383548 16 O 3.736718 4.850103 6.059569 6.325181 5.602142 17 H 3.889317 4.834330 6.126388 6.597101 6.035159 18 O 3.486205 4.512888 5.392786 5.031444 4.167779 19 C 4.845243 5.884610 6.811004 6.429735 5.522731 20 H 5.395919 6.543393 7.336001 6.832596 5.757862 21 H 5.106526 6.165575 7.238799 7.050413 6.192441 22 H 5.417629 6.274427 7.182542 6.720509 5.946514 23 H 3.826408 5.192713 5.918708 5.629578 4.438173 24 H 2.754968 3.260513 2.685761 2.093008 1.101962 25 H 3.444518 3.794318 3.290392 2.034434 1.092523 26 C 3.663736 2.381924 1.502524 2.375175 3.684776 27 C 4.656012 3.434365 2.519379 3.486647 4.723166 28 C 5.925263 4.608560 3.811560 4.653467 5.983015 29 C 6.343482 4.948864 4.309696 4.955604 6.363873 30 C 5.648328 4.276377 3.797049 4.237106 5.628425 31 C 4.319252 2.998101 2.519949 2.933792 4.287403 32 H 4.056380 2.903415 2.713412 2.778322 3.973175 33 H 6.349803 5.018316 4.678753 4.957203 6.305474 34 O 7.665661 6.256998 5.670291 6.263296 7.683014 35 C 8.584703 7.195245 6.533085 7.226137 8.626100 36 H 8.457827 7.083371 6.536850 7.415225 8.767498 37 H 8.720199 7.384839 6.535821 7.138807 8.518172 38 H 9.546485 8.140435 7.524488 8.163463 9.579044 39 H 6.748016 5.485153 4.668761 5.550381 6.825786 40 H 4.685128 3.675541 2.726341 3.760233 4.786437 41 H 2.579067 2.059026 1.105220 2.059888 2.625865 42 H 1.103835 2.071368 2.595390 3.145014 2.704599 6 7 8 9 10 6 C 0.000000 7 H 1.096116 0.000000 8 O 1.427855 2.079993 0.000000 9 C 2.365997 2.623741 1.416287 0.000000 10 C 2.853332 3.231736 2.424683 1.543129 0.000000 11 C 2.491133 2.730848 2.882062 2.528815 1.530250 12 O 3.777663 4.085648 4.162847 3.751056 2.373804 13 H 4.024256 4.243369 4.692458 4.454030 3.216792 14 H 2.737648 2.517444 3.272934 2.784619 2.153440 15 H 3.224512 3.888007 2.658922 2.147497 1.102381 16 O 4.139913 4.288668 3.650011 2.410893 1.416755 17 H 4.606697 4.775199 4.328565 3.231398 1.923249 18 O 2.792583 2.451501 2.304399 1.407627 2.438403 19 C 4.195622 3.827385 3.499644 2.392911 3.305046 20 H 4.580221 4.357274 3.610508 2.658850 3.812535 21 H 4.762221 4.482444 4.071490 2.743666 3.174636 22 H 4.687437 4.082146 4.219997 3.289303 4.179711 23 H 3.277799 3.612289 2.010713 1.097221 2.176956 24 H 2.165612 3.061949 2.652069 3.996361 4.415188 25 H 2.184721 2.474397 2.773004 4.078098 4.928791 26 C 4.168273 4.302698 5.532115 6.345200 6.092863 27 C 5.324964 5.601974 6.606784 7.450682 7.061741 28 C 6.579619 6.726905 7.910704 8.713004 8.301734 29 C 6.867703 6.789872 8.271060 8.999508 8.670726 30 C 6.006481 5.752680 7.433788 8.100555 7.895545 31 C 4.622545 4.413342 6.049315 6.746310 6.598968 32 H 4.126955 3.695344 5.538004 6.154775 6.154620 33 H 6.599810 6.183536 8.020066 8.610127 8.470073 34 O 8.181779 8.036240 9.595063 10.291929 9.949567 35 C 9.200080 9.170848 10.583449 11.320026 10.893759 36 H 9.240330 9.280032 10.592017 11.260096 10.692531 37 H 9.255662 9.308010 10.608224 11.458398 11.105605 38 H 10.131711 10.031966 11.532057 12.240046 11.825921 39 H 7.472156 7.702011 8.754678 9.575607 9.096687 40 H 5.441951 5.915664 6.588250 7.474606 7.020872 41 H 3.186946 3.857530 4.239465 5.195966 4.922261 42 H 2.156168 3.062161 2.658816 3.234745 2.701603 11 12 13 14 15 11 C 0.000000 12 O 1.425210 0.000000 13 H 1.942708 0.970908 0.000000 14 H 1.099232 2.082801 2.334168 0.000000 15 H 2.141350 2.590291 3.466658 3.050214 0.000000 16 O 2.437284 2.819954 3.707700 2.672615 2.075974 17 H 2.462870 2.328063 3.198184 2.746532 2.381927 18 O 2.988656 4.283810 4.851761 2.685855 3.357043 19 C 4.126781 5.249015 5.897596 3.761765 4.177422 20 H 4.845462 5.990750 6.700013 4.648875 4.483572 21 H 4.102619 4.987204 5.704392 3.777553 4.031971 22 H 4.736622 5.875976 6.409418 4.147995 5.134248 23 H 3.476044 4.538895 5.335962 3.806463 2.442070 24 H 4.149543 5.090072 5.242388 4.696133 4.267502 25 H 4.657127 5.870161 5.990098 4.819942 5.134111 26 C 4.801241 5.137272 4.532825 4.918138 6.273648 27 C 5.783312 5.867481 5.199100 6.037217 7.084103 28 C 6.944184 6.943901 6.173427 7.079890 8.383434 29 C 7.247926 7.344513 6.531586 7.169700 8.920702 30 C 6.483818 6.770045 6.008743 6.246095 8.287943 31 C 5.242243 5.676434 5.017594 5.057647 6.987293 32 H 4.860565 5.496987 4.936334 4.500666 6.683209 33 H 7.061185 7.397357 6.636128 6.670118 8.968706 34 O 8.497484 8.535749 7.678735 8.351798 10.230901 35 C 9.452318 9.360634 8.488419 9.417584 11.067793 36 H 9.242163 8.990627 8.094799 9.273011 10.811440 37 H 9.725499 9.700335 8.878733 9.771680 11.208232 38 H 10.362698 10.268846 9.375957 10.258399 12.047384 39 H 7.765998 7.646406 6.870792 7.982766 9.086293 40 H 5.862564 5.851808 5.267557 6.303217 6.873613 41 H 3.979531 4.358601 4.086078 4.538338 4.784093 42 H 2.144133 2.677992 2.924511 3.056389 2.452099 16 17 18 19 20 16 O 0.000000 17 H 0.972122 0.000000 18 O 2.826698 3.638675 0.000000 19 C 3.121159 3.997283 1.421655 0.000000 20 H 3.727926 4.674475 2.087713 1.100542 0.000000 21 H 2.530297 3.340913 2.088138 1.094762 1.791442 22 H 3.971115 4.752516 2.022819 1.092981 1.783821 23 H 2.708891 3.616512 2.065619 2.464156 2.301247 24 H 5.823495 6.227271 4.758343 6.070880 6.195565 25 H 6.214527 6.758784 4.343582 5.586065 5.696900 26 C 7.230980 7.189667 6.578568 7.973535 8.587271 27 C 8.203403 8.067779 7.822249 9.224703 9.816897 28 C 9.371319 9.180438 8.972633 10.354052 11.001884 29 C 9.657627 9.487815 9.041777 10.373105 11.086292 30 C 8.840049 8.747481 7.979903 9.267794 10.004411 31 C 7.610107 7.589052 6.685398 8.010933 8.708211 32 H 7.105957 7.171732 5.913813 7.186906 7.902591 33 H 9.325207 9.248207 8.321010 9.532014 10.306838 34 O 10.879105 10.672710 10.261086 11.559257 12.305620 35 C 11.847670 11.587215 11.405983 12.733643 13.460288 36 H 11.599152 11.260196 11.422424 12.746529 13.496136 37 H 12.151598 11.942294 11.623361 12.987504 13.644485 38 H 12.736848 12.465605 12.250237 13.549505 14.303204 39 H 10.169019 9.931289 9.920865 11.309495 11.939309 40 H 8.207754 8.057778 8.032884 9.440137 9.962896 41 H 6.229598 6.267730 5.856570 7.262719 7.694348 42 H 4.030811 4.135096 4.179127 5.473055 5.882873 21 22 23 24 25 21 H 0.000000 22 H 1.787620 0.000000 23 H 2.739135 3.495420 0.000000 24 H 6.666486 6.637487 4.557200 0.000000 25 H 6.401406 5.901496 4.688113 1.783514 0.000000 26 C 8.387673 8.216269 7.327208 4.055078 4.409275 27 C 9.583850 9.529342 8.385271 4.837900 5.472719 28 C 10.707448 10.571520 9.683272 6.172575 6.641903 29 C 10.759533 10.446957 10.027091 6.771036 6.905390 30 C 9.699771 9.252748 9.154315 6.231298 6.088266 31 C 8.466450 8.067496 7.789144 4.929438 4.808504 32 H 7.693373 7.152256 7.210005 4.805902 4.373795 33 H 9.981225 9.394070 9.678960 7.018868 6.655033 34 O 11.936989 11.565882 11.333947 8.112048 8.168076 35 C 13.078457 12.806687 12.336475 8.915560 9.158954 36 H 13.007908 12.882389 12.267603 8.988184 9.410859 37 H 13.385890 13.102413 12.436368 8.719228 9.005292 38 H 13.896390 13.561865 13.273561 9.919724 10.066555 39 H 11.632487 11.571618 10.513977 6.888964 7.503201 40 H 9.762838 9.857694 8.328208 4.651655 5.607025 41 H 7.639107 7.766930 6.008692 2.453809 3.607207 42 H 5.674290 6.180329 3.977593 2.525080 3.740853 26 27 28 29 30 26 C 0.000000 27 C 1.392139 0.000000 28 C 2.432319 1.398573 0.000000 29 C 2.807209 2.414476 1.398598 0.000000 30 C 2.423406 2.781135 2.424959 1.405255 0.000000 31 C 1.403585 2.406808 2.795494 2.419319 1.385938 32 H 2.153573 3.388532 3.880759 3.404327 2.146393 33 H 3.415590 3.866455 3.398043 2.146010 1.085534 34 O 4.168355 3.696409 2.447510 1.364309 2.343149 35 C 5.056034 4.231468 2.834491 2.389069 3.649536 36 H 5.118067 4.164886 2.826401 2.721224 4.028325 37 H 5.114295 4.162742 2.825688 2.719073 4.024058 38 H 6.030760 5.291412 3.901251 3.264593 4.355371 39 H 3.405735 2.150046 1.083822 2.167869 3.416013 40 H 2.150220 1.087673 2.147740 3.395415 3.868792 41 H 2.163343 2.624175 4.021122 4.823799 4.585863 42 H 3.979434 4.711942 6.059761 6.700511 6.203481 31 32 33 34 35 31 C 0.000000 32 H 1.085279 0.000000 33 H 2.160369 2.495809 0.000000 34 O 3.624660 4.488713 2.525712 0.000000 35 C 4.806478 5.760902 3.942552 1.418599 0.000000 36 H 5.047731 6.042287 4.449844 2.089154 1.098134 37 H 5.043058 6.035711 4.444583 2.088987 1.098078 38 H 5.625487 6.501506 4.407073 2.013228 1.091513 39 H 3.879171 4.964401 4.301950 2.743175 2.549923 40 H 3.395735 4.290408 4.954059 4.586530 4.884503 41 H 3.439951 3.785266 5.555619 6.179076 6.847860 42 H 4.911248 4.837892 7.018113 8.046023 8.823267 36 37 38 39 40 36 H 0.000000 37 H 1.789501 0.000000 38 H 1.785589 1.785645 0.000000 39 H 2.345316 2.346743 3.633887 0.000000 40 H 4.684396 4.682734 5.973264 2.458871 0.000000 41 H 6.755498 6.740193 7.895205 4.681191 2.365250 42 H 8.626724 8.869241 9.837751 6.754143 4.483718 41 42 41 H 0.000000 42 H 2.332365 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348698 0.249629 -0.681442 2 8 0 -0.001003 0.443188 -0.263324 3 6 0 -0.852774 -0.548024 -0.840943 4 8 0 -0.446776 -1.852446 -0.466797 5 6 0 0.887518 -2.169502 -0.871701 6 6 0 1.828919 -1.140371 -0.257776 7 1 0 1.778270 -1.223116 0.834039 8 8 0 3.167087 -1.351122 -0.709066 9 6 0 4.084185 -0.435049 -0.138444 10 6 0 3.688459 1.008704 -0.512910 11 6 0 2.252816 1.307664 -0.075626 12 8 0 1.950725 2.625822 -0.525542 13 1 0 1.029624 2.803669 -0.275335 14 1 0 2.196550 1.252303 1.020769 15 1 0 3.728042 1.086123 -1.611857 16 8 0 4.610041 1.907793 0.078292 17 1 0 4.217791 2.791511 -0.022715 18 8 0 4.114537 -0.612922 1.257569 19 6 0 5.400971 -0.531760 1.857237 20 1 0 6.099217 -1.245924 1.395052 21 1 0 5.814427 0.479315 1.784549 22 1 0 5.268153 -0.798691 2.908767 23 1 0 5.058596 -0.681731 -0.578405 24 1 0 0.977502 -2.157009 -1.969913 25 1 0 1.092947 -3.181319 -0.514447 26 6 0 -2.256193 -0.317769 -0.356199 27 6 0 -3.269008 0.043089 -1.240527 28 6 0 -4.575437 0.269097 -0.795365 29 6 0 -4.870018 0.129697 0.564732 30 6 0 -3.853720 -0.234736 1.464216 31 6 0 -2.564266 -0.454806 1.006285 32 1 0 -1.781222 -0.740189 1.701431 33 1 0 -4.106376 -0.338756 2.514800 34 8 0 -6.102816 0.322829 1.116317 35 6 0 -7.173123 0.686489 0.259219 36 1 0 -6.981703 1.644656 -0.241952 37 1 0 -7.363179 -0.084712 -0.499004 38 1 0 -8.050488 0.784712 0.901080 39 1 0 -5.341689 0.547382 -1.509567 40 1 0 -3.047003 0.152211 -2.299696 41 1 0 -0.789291 -0.454438 -1.940362 42 1 0 1.403310 0.324758 -1.781363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7425229 0.1114955 0.1071691 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18018 -19.16183 -19.16072 -19.15854 -19.15545 Alpha occ. eigenvalues -- -19.15123 -19.14656 -10.29044 -10.28675 -10.24953 Alpha occ. eigenvalues -- -10.24340 -10.23865 -10.23802 -10.23736 -10.23730 Alpha occ. eigenvalues -- -10.23666 -10.22477 -10.19502 -10.18965 -10.18939 Alpha occ. eigenvalues -- -10.18868 -10.18468 -1.08189 -1.07030 -1.06609 Alpha occ. eigenvalues -- -1.03650 -1.01662 -1.00924 -1.00540 -0.85507 Alpha occ. eigenvalues -- -0.80552 -0.77525 -0.76115 -0.74714 -0.71435 Alpha occ. eigenvalues -- -0.69959 -0.67689 -0.66203 -0.63437 -0.61644 Alpha occ. eigenvalues -- -0.60172 -0.58134 -0.57348 -0.54191 -0.53507 Alpha occ. eigenvalues -- -0.52781 -0.51027 -0.50723 -0.50424 -0.49148 Alpha occ. eigenvalues -- -0.47916 -0.47039 -0.46813 -0.46000 -0.45288 Alpha occ. eigenvalues -- -0.44618 -0.44371 -0.43089 -0.42632 -0.42318 Alpha occ. eigenvalues -- -0.41108 -0.40651 -0.40265 -0.39033 -0.38757 Alpha occ. eigenvalues -- -0.37717 -0.36526 -0.35905 -0.34763 -0.34520 Alpha occ. eigenvalues -- -0.33975 -0.32731 -0.32563 -0.31972 -0.31840 Alpha occ. eigenvalues -- -0.28625 -0.28242 -0.27728 -0.26889 -0.25894 Alpha occ. eigenvalues -- -0.25150 -0.25075 -0.22048 Alpha virt. eigenvalues -- -0.00065 0.00421 0.06119 0.08836 0.09295 Alpha virt. eigenvalues -- 0.09635 0.10583 0.10825 0.11113 0.12742 Alpha virt. eigenvalues -- 0.12981 0.13280 0.13574 0.14036 0.15000 Alpha virt. eigenvalues -- 0.15301 0.15967 0.16292 0.16383 0.16768 Alpha virt. eigenvalues -- 0.16872 0.17699 0.17914 0.18538 0.18891 Alpha virt. eigenvalues -- 0.19600 0.20468 0.21026 0.22288 0.22683 Alpha virt. eigenvalues -- 0.24017 0.24182 0.25042 0.25694 0.26393 Alpha virt. eigenvalues -- 0.27675 0.28484 0.28745 0.30647 0.32028 Alpha virt. eigenvalues -- 0.32968 0.34060 0.35598 0.36740 0.37403 Alpha virt. eigenvalues -- 0.47789 0.50381 0.50864 0.51551 0.52517 Alpha virt. eigenvalues -- 0.52569 0.53331 0.53593 0.54263 0.54322 Alpha virt. eigenvalues -- 0.55177 0.55682 0.55733 0.56435 0.58605 Alpha virt. eigenvalues -- 0.59017 0.59404 0.60029 0.60155 0.60452 Alpha virt. eigenvalues -- 0.60976 0.61995 0.62273 0.62941 0.64120 Alpha virt. eigenvalues -- 0.64407 0.64680 0.66587 0.67981 0.69021 Alpha virt. eigenvalues -- 0.70154 0.70611 0.71372 0.73327 0.74069 Alpha virt. eigenvalues -- 0.74891 0.77347 0.78004 0.78088 0.80306 Alpha virt. eigenvalues -- 0.81227 0.81658 0.82138 0.83635 0.83753 Alpha virt. eigenvalues -- 0.84256 0.84559 0.85003 0.85565 0.85866 Alpha virt. eigenvalues -- 0.86669 0.87603 0.88117 0.88415 0.89581 Alpha virt. eigenvalues -- 0.89978 0.91101 0.92412 0.92929 0.93249 Alpha virt. eigenvalues -- 0.93398 0.94714 0.95068 0.95901 0.98090 Alpha virt. eigenvalues -- 0.98811 0.99787 1.01473 1.02223 1.02618 Alpha virt. eigenvalues -- 1.03444 1.04972 1.06090 1.07276 1.08808 Alpha virt. eigenvalues -- 1.10557 1.12396 1.14497 1.14820 1.16268 Alpha virt. eigenvalues -- 1.16526 1.17871 1.18229 1.19784 1.20788 Alpha virt. eigenvalues -- 1.23058 1.24437 1.25454 1.26983 1.28506 Alpha virt. eigenvalues -- 1.29301 1.29554 1.30382 1.31287 1.34459 Alpha virt. eigenvalues -- 1.36048 1.37197 1.37853 1.41609 1.42550 Alpha virt. eigenvalues -- 1.42900 1.44889 1.45266 1.45729 1.47444 Alpha virt. eigenvalues -- 1.49425 1.50966 1.51854 1.52409 1.53936 Alpha virt. eigenvalues -- 1.55756 1.56198 1.59266 1.60548 1.64000 Alpha virt. eigenvalues -- 1.64689 1.66738 1.68376 1.68815 1.69889 Alpha virt. eigenvalues -- 1.71812 1.72319 1.73234 1.76321 1.78405 Alpha virt. eigenvalues -- 1.79491 1.80212 1.81397 1.83313 1.84212 Alpha virt. eigenvalues -- 1.84565 1.85272 1.86875 1.87957 1.88955 Alpha virt. eigenvalues -- 1.89731 1.92156 1.93442 1.94452 1.94762 Alpha virt. eigenvalues -- 1.96325 1.96600 1.97929 1.98663 1.99246 Alpha virt. eigenvalues -- 2.00587 2.01727 2.01876 2.04327 2.05508 Alpha virt. eigenvalues -- 2.07251 2.07405 2.07952 2.08762 2.09044 Alpha virt. eigenvalues -- 2.10219 2.10777 2.11098 2.12879 2.13586 Alpha virt. eigenvalues -- 2.14091 2.14617 2.15058 2.16743 2.18117 Alpha virt. eigenvalues -- 2.21202 2.22672 2.23911 2.24739 2.25575 Alpha virt. eigenvalues -- 2.27018 2.27810 2.28880 2.30340 2.31286 Alpha virt. eigenvalues -- 2.33845 2.35271 2.35644 2.37049 2.37706 Alpha virt. eigenvalues -- 2.40547 2.43366 2.44386 2.46330 2.49177 Alpha virt. eigenvalues -- 2.51410 2.52520 2.53201 2.54231 2.57143 Alpha virt. eigenvalues -- 2.57444 2.60024 2.62334 2.62696 2.64272 Alpha virt. eigenvalues -- 2.66340 2.67019 2.68231 2.70941 2.74731 Alpha virt. eigenvalues -- 2.75717 2.76932 2.78684 2.78802 2.82272 Alpha virt. eigenvalues -- 2.83592 2.85857 2.87874 2.89923 2.93242 Alpha virt. eigenvalues -- 2.95534 2.97717 2.98828 3.02560 3.02849 Alpha virt. eigenvalues -- 3.05452 3.08287 3.15736 3.20612 3.43135 Alpha virt. eigenvalues -- 3.79162 3.90431 3.95561 3.97438 4.04898 Alpha virt. eigenvalues -- 4.10895 4.12777 4.14440 4.16382 4.23853 Alpha virt. eigenvalues -- 4.25069 4.27166 4.30670 4.36852 4.38039 Alpha virt. eigenvalues -- 4.41997 4.47031 4.55301 4.64034 4.69760 Alpha virt. eigenvalues -- 4.75602 4.77907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097847 0.174841 -0.017940 -0.004855 -0.034552 0.268799 2 O 0.174841 8.400824 0.184019 -0.054833 -0.004205 -0.029899 3 C -0.017940 0.184019 4.774097 0.197997 -0.026301 -0.020573 4 O -0.004855 -0.054833 0.197997 8.298384 0.229849 -0.032983 5 C -0.034552 -0.004205 -0.026301 0.229849 4.916548 0.345946 6 C 0.268799 -0.029899 -0.020573 -0.032983 0.345946 5.007978 7 H -0.058393 0.004125 0.000897 0.003754 -0.046057 0.357685 8 O -0.039562 0.001399 0.000287 0.001039 -0.029433 0.182838 9 C -0.008803 0.000061 -0.000026 -0.000053 0.003028 -0.018900 10 C -0.022553 0.002107 -0.000061 0.000006 -0.000043 -0.018726 11 C 0.312144 -0.029303 0.002713 -0.000049 0.003872 -0.027723 12 O -0.036356 -0.001254 0.000014 -0.000001 -0.000059 0.003737 13 H -0.009087 0.011170 -0.000103 0.000012 -0.000005 0.000499 14 H -0.051324 -0.000898 -0.000144 -0.000033 -0.000038 -0.003036 15 H -0.005604 -0.000091 0.000005 -0.000000 -0.000010 0.000550 16 O 0.003886 -0.000009 0.000000 -0.000000 0.000000 0.000036 17 H 0.000780 -0.000005 0.000000 0.000000 0.000000 -0.000065 18 O -0.001654 0.000007 -0.000001 0.000001 0.000042 -0.004236 19 C -0.000008 -0.000000 0.000000 -0.000000 -0.000003 0.000226 20 H -0.000007 0.000000 -0.000000 -0.000000 0.000002 0.000033 21 H 0.000006 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000005 23 H -0.000371 0.000004 -0.000000 0.000001 -0.000110 0.005691 24 H -0.014159 -0.000932 -0.006350 -0.036257 0.345675 -0.047608 25 H 0.005081 -0.000327 0.004191 -0.030873 0.373436 -0.031187 26 C 0.005831 -0.037976 0.363277 -0.038426 0.005525 -0.000281 27 C -0.000039 0.000160 -0.036968 0.000587 -0.000080 -0.000003 28 C 0.000002 -0.000104 0.006774 -0.000099 0.000003 0.000000 29 C 0.000000 0.000008 0.000268 0.000006 -0.000000 -0.000000 30 C -0.000002 0.000177 0.005821 0.000256 -0.000001 0.000002 31 C -0.000195 0.001504 -0.045098 0.001328 -0.000105 -0.000031 32 H -0.000283 0.003004 -0.007219 0.004995 -0.000346 0.000082 33 H -0.000000 -0.000000 -0.000149 -0.000000 -0.000000 -0.000000 34 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000157 0.000000 -0.000000 0.000000 40 H -0.000016 0.000091 -0.010434 0.000073 -0.000015 -0.000001 41 H -0.012502 -0.057054 0.355763 -0.056784 -0.009212 -0.001864 42 H 0.336650 -0.044213 -0.006238 -0.001756 -0.009861 -0.056796 7 8 9 10 11 12 1 C -0.058393 -0.039562 -0.008803 -0.022553 0.312144 -0.036356 2 O 0.004125 0.001399 0.000061 0.002107 -0.029303 -0.001254 3 C 0.000897 0.000287 -0.000026 -0.000061 0.002713 0.000014 4 O 0.003754 0.001039 -0.000053 0.000006 -0.000049 -0.000001 5 C -0.046057 -0.029433 0.003028 -0.000043 0.003872 -0.000059 6 C 0.357685 0.182838 -0.018900 -0.018726 -0.027723 0.003737 7 H 0.601811 -0.035415 -0.009973 0.000559 -0.008726 -0.000022 8 O -0.035415 8.296924 0.251198 -0.042918 -0.010532 -0.000010 9 C -0.009973 0.251198 4.727283 0.287895 -0.005954 0.002105 10 C 0.000559 -0.042918 0.287895 4.989263 0.310728 -0.041865 11 C -0.008726 -0.010532 -0.005954 0.310728 4.977964 0.220427 12 O -0.000022 -0.000010 0.002105 -0.041865 0.220427 8.298323 13 H 0.000004 -0.000001 -0.000222 0.007026 -0.026461 0.238090 14 H 0.004768 0.000393 -0.008560 -0.042307 0.352308 -0.041513 15 H 0.000102 0.005137 -0.050515 0.345206 -0.055140 -0.000036 16 O 0.000028 0.001098 -0.038497 0.229462 -0.033533 -0.004078 17 H -0.000004 -0.000114 0.005788 -0.029743 -0.009902 0.019139 18 O 0.013862 -0.051810 0.201073 -0.055125 -0.007832 0.000024 19 C -0.000399 0.002968 -0.025180 0.000302 0.000064 -0.000003 20 H -0.000019 0.000433 -0.010316 -0.000754 0.000016 0.000000 21 H 0.000045 -0.000185 -0.006729 0.002259 0.000225 -0.000001 22 H 0.000013 -0.000110 0.004475 -0.000356 -0.000002 -0.000000 23 H 0.000126 -0.040152 0.370727 -0.057865 0.006164 -0.000046 24 H 0.006871 0.005064 -0.000122 0.000009 -0.000078 -0.000001 25 H -0.006621 0.002457 -0.000060 0.000015 -0.000111 0.000000 26 C -0.000164 -0.000002 0.000000 0.000000 -0.000193 -0.000001 27 C 0.000001 0.000000 0.000000 -0.000000 0.000001 -0.000000 28 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 31 C 0.000048 0.000000 0.000000 0.000000 -0.000015 0.000000 32 H 0.000331 0.000000 0.000000 0.000000 0.000001 -0.000000 33 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000459 0.000058 0.000001 0.000030 0.000019 -0.000015 42 H 0.007224 0.004970 -0.000696 -0.003623 -0.046710 0.000888 13 14 15 16 17 18 1 C -0.009087 -0.051324 -0.005604 0.003886 0.000780 -0.001654 2 O 0.011170 -0.000898 -0.000091 -0.000009 -0.000005 0.000007 3 C -0.000103 -0.000144 0.000005 0.000000 0.000000 -0.000001 4 O 0.000012 -0.000033 -0.000000 -0.000000 0.000000 0.000001 5 C -0.000005 -0.000038 -0.000010 0.000000 0.000000 0.000042 6 C 0.000499 -0.003036 0.000550 0.000036 -0.000065 -0.004236 7 H 0.000004 0.004768 0.000102 0.000028 -0.000004 0.013862 8 O -0.000001 0.000393 0.005137 0.001098 -0.000114 -0.051810 9 C -0.000222 -0.008560 -0.050515 -0.038497 0.005788 0.201073 10 C 0.007026 -0.042307 0.345206 0.229462 -0.029743 -0.055125 11 C -0.026461 0.352308 -0.055140 -0.033533 -0.009902 -0.007832 12 O 0.238090 -0.041513 -0.000036 -0.004078 0.019139 0.000024 13 H 0.371386 -0.002558 -0.000192 0.000000 -0.000795 0.000005 14 H -0.002558 0.618836 0.007789 0.001060 -0.000391 0.010245 15 H -0.000192 0.007789 0.661576 -0.041490 -0.001720 0.004151 16 O 0.000000 0.001060 -0.041490 8.282647 0.236760 0.003905 17 H -0.000795 -0.000391 -0.001720 0.236760 0.367812 -0.000234 18 O 0.000005 0.010245 0.004151 0.003905 -0.000234 8.263419 19 C 0.000000 0.000013 -0.000143 -0.004885 0.000177 0.245800 20 H 0.000000 0.000041 0.000068 0.000200 -0.000010 -0.037274 21 H -0.000000 -0.000053 -0.000061 0.010077 -0.000115 -0.035217 22 H 0.000000 0.000003 0.000008 0.000146 -0.000012 -0.034167 23 H 0.000005 0.000107 -0.004313 0.002001 -0.000387 -0.041400 24 H 0.000001 -0.000002 -0.000005 0.000000 0.000000 0.000003 25 H 0.000000 0.000006 0.000001 -0.000000 -0.000000 0.000009 26 C 0.000018 -0.000013 -0.000000 -0.000000 0.000000 -0.000000 27 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-0.045403 0.004393 40 H 0.000000 -0.038590 0.348496 -0.041401 0.002962 0.000510 41 H -0.000293 -0.055439 -0.007739 0.000195 -0.000033 -0.000064 42 H -0.000124 -0.000305 -0.000029 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000195 -0.000283 -0.000000 0.000000 -0.000000 -0.000000 2 O 0.001504 0.003004 -0.000000 -0.000000 -0.000000 0.000000 3 C -0.045098 -0.007219 -0.000149 0.000000 -0.000000 0.000000 4 O 0.001328 0.004995 -0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000105 -0.000346 -0.000000 0.000000 -0.000000 0.000000 6 C -0.000031 0.000082 -0.000000 -0.000000 0.000000 0.000000 7 H 0.000048 0.000331 -0.000000 -0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000015 0.000001 0.000000 -0.000000 -0.000000 0.000000 12 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000006 0.000000 0.000000 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-0.043073 -0.004514 30 C 0.508656 -0.041919 0.345278 -0.054081 0.004238 0.000027 31 C 4.956234 0.357196 -0.039659 0.003071 -0.000124 0.000000 32 H 0.357196 0.578484 -0.005895 -0.000056 0.000003 -0.000000 33 H -0.039659 -0.005895 0.585718 0.000066 -0.000217 0.000029 34 O 0.003071 -0.000056 0.000066 8.195460 0.248195 -0.035372 35 C -0.000124 0.000003 -0.000217 0.248195 4.894673 0.362678 36 H 0.000000 -0.000000 0.000029 -0.035372 0.362678 0.599538 37 H -0.000001 -0.000000 0.000030 -0.035306 0.362908 -0.049397 38 H 0.000004 -0.000000 -0.000030 -0.033479 0.386504 -0.031801 39 H 0.000753 0.000016 -0.000163 -0.007830 0.006222 0.001797 40 H 0.006330 -0.000184 0.000017 -0.000050 -0.000007 0.000002 41 H 0.009204 0.000418 0.000002 -0.000000 0.000000 -0.000000 42 H 0.000079 0.000018 -0.000000 -0.000000 0.000000 -0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000000 -0.000016 -0.012502 0.336650 2 O -0.000000 0.000000 0.000000 0.000091 -0.057054 -0.044213 3 C 0.000000 -0.000000 -0.000157 -0.010434 0.355763 -0.006238 4 O 0.000000 0.000000 0.000000 0.000073 -0.056784 -0.001756 5 C -0.000000 -0.000000 -0.000000 -0.000015 -0.009212 -0.009861 6 C -0.000000 0.000000 0.000000 -0.000001 -0.001864 -0.056796 7 H -0.000000 0.000000 0.000000 0.000000 0.000459 0.007224 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000058 0.004970 9 C 0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000696 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000030 -0.003623 11 C -0.000000 0.000000 0.000000 0.000000 0.000019 -0.046710 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000015 0.000888 13 H 0.000000 0.000000 -0.000000 0.000000 0.000039 -0.000290 14 H -0.000000 0.000000 0.000000 -0.000000 0.000020 0.007131 15 H -0.000000 0.000000 0.000000 0.000000 -0.000007 0.007514 16 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000024 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 18 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000054 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000002 20 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000126 24 H -0.000000 0.000000 0.000000 0.000004 0.012842 0.007894 25 H 0.000000 0.000000 0.000000 0.000000 -0.000293 -0.000124 26 C -0.000002 -0.000000 0.003346 -0.038590 -0.055439 -0.000305 27 C -0.000168 0.000002 -0.036692 0.348496 -0.007739 -0.000029 28 C 0.004832 0.000226 0.352625 -0.041401 0.000195 0.000000 29 C -0.004489 0.003216 -0.045403 0.002962 -0.000033 -0.000000 30 C 0.000037 -0.000112 0.004393 0.000510 -0.000064 0.000000 31 C -0.000001 0.000004 0.000753 0.006330 0.009204 0.000079 32 H -0.000000 -0.000000 0.000016 -0.000184 0.000418 0.000018 33 H 0.000030 -0.000030 -0.000163 0.000017 0.000002 -0.000000 34 O -0.035306 -0.033479 -0.007830 -0.000050 -0.000000 -0.000000 35 C 0.362908 0.386504 0.006222 -0.000007 0.000000 0.000000 36 H -0.049397 -0.031801 0.001797 0.000002 -0.000000 -0.000000 37 H 0.598133 -0.031633 0.001808 0.000002 0.000000 0.000000 38 H -0.031633 0.536175 -0.000107 -0.000000 -0.000000 0.000000 39 H 0.001808 -0.000107 0.592810 -0.005340 -0.000003 0.000000 40 H 0.000002 -0.000000 -0.005340 0.599375 0.008007 0.000002 41 H 0.000000 -0.000000 -0.000003 0.008007 0.689372 0.014897 42 H 0.000000 0.000000 0.000000 0.000002 0.014897 0.660687 Mulliken charges: 1 1 C 0.112398 2 O -0.522399 3 C 0.281640 4 O -0.481286 5 C -0.063493 6 C 0.119815 7 H 0.163082 8 O -0.506018 9 C 0.330972 10 C 0.141072 11 C 0.075615 12 O -0.657484 13 H 0.411454 14 H 0.148128 15 H 0.127221 16 O -0.648791 17 H 0.413040 18 O -0.473648 19 C -0.207306 20 H 0.134200 21 H 0.170832 22 H 0.157274 23 H 0.136112 24 H 0.134084 25 H 0.165784 26 C 0.144337 27 C -0.194808 28 C -0.199461 29 C 0.380034 30 C -0.176962 31 C -0.152669 32 H 0.146037 33 H 0.140590 34 O -0.504958 35 C -0.215640 36 H 0.152369 37 H 0.153247 38 H 0.171037 39 H 0.131923 40 H 0.130165 41 H 0.109682 42 H 0.122781 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235179 2 O -0.522399 3 C 0.391322 4 O -0.481286 5 C 0.236374 6 C 0.282897 8 O -0.506018 9 C 0.467084 10 C 0.268292 11 C 0.223743 12 O -0.246030 16 O -0.235751 18 O -0.473648 19 C 0.255000 26 C 0.144337 27 C -0.064643 28 C -0.067538 29 C 0.380034 30 C -0.036373 31 C -0.006633 34 O -0.504958 35 C 0.261013 Electronic spatial extent (au): = 9992.7536 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7068 Y= 0.9876 Z= -1.1241 Tot= 2.2698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.9021 YY= -129.6486 ZZ= -123.2740 XY= -7.2403 XZ= 8.4977 YZ= -0.2102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.3728 YY= -9.3737 ZZ= -2.9991 XY= -7.2403 XZ= 8.4977 YZ= -0.2102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -112.4503 YYY= 22.5349 ZZZ= 6.5497 XYY= 16.4032 XXY= 20.4946 XXZ= -15.0324 XZZ= 16.4997 YZZ= -1.6323 YYZ= 6.5365 XYZ= 2.5738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9163.8236 YYYY= -1063.6769 ZZZZ= -756.1184 XXXY= -323.7380 XXXZ= 297.4792 YYYX= 38.7610 YYYZ= 15.2147 ZZZX= 29.4315 ZZZY= -9.4224 XXYY= -2026.7004 XXZZ= -1900.5841 YYZZ= -332.0547 XXYZ= -40.1336 YYXZ= 9.8364 ZZXY= 4.7185 N-N= 1.906395424034D+03 E-N=-6.406405161409D+03 KE= 1.100355594086D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\22-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Sugar product C1 5H20O7\\0,1\C,-0.0215667501,0.0070092047,-0.006348461\O,-0.0235248545, -0.0239060698,1.4194923402\C,1.31260794,-0.0830940344,1.9223891788\O,2 .0697653834,1.0354967849,1.4960036248\C,2.1695771911,1.144358243,0.073 6823439\C,0.759390673,1.2279720463,-0.4978368204\H,0.279916254,2.13913 42753,-0.121860008\O,0.7955243274,1.239946979,-1.9251848024\C,-0.49383 49958,1.3486579879,-2.5010353552\C,-1.3669338467,0.1524554054,-2.06739 49759\C,-1.4408669586,0.0606307026,-0.5416927504\O,-2.1987784706,-1.10 6751622,-0.2350796947\H,-2.2192738003,-1.1820063553,0.7326900331\H,-1. 9434187629,0.9588097646,-0.1556513916\H,-0.8764313478,-0.7634756869,-2 .4357992007\O,-2.654280591,0.2881499203,-2.6431722657\H,-3.2133931399, -0.3698386766,-2.1965570432\O,-1.0743789529,2.5726993613,-2.1187982047 \C,-1.8010756645,3.2497047759,-3.1359897273\H,-1.1745419913,3.41842198 11,-4.0249115765\H,-2.6992297514,2.6943072375,-3.4247039957\H,-2.08757 04051,4.2179164608,-2.7175465332\H,-0.3345517238,1.3213373897,-3.58628 94716\H,2.6986710433,0.2755017177,-0.3499557721\H,2.7524953069,2.04495 73798,-0.1330421531\C,1.2613315466,-0.0917439218,3.4240130843\C,1.6997 630065,-1.1963412362,4.1490596433\C,1.6456673202,-1.2158988962,5.54644 9314\C,1.1413892218,-0.1039609829,6.2286317464\C,0.6971276348,1.015456 1826,5.5045608832\C,0.7576063749,1.0182056206,4.11994595\H,0.417961447 5,1.8850013597,3.5621499089\H,0.3115191375,1.8675221067,6.0556266496\O ,1.0391856883,-0.0057214526,7.5855554524\C,1.4771215313,-1.1010007974, 8.3735904791\H,0.9028993593,-2.0111520181,8.1549760788\H,2.5456432141, -1.3047460036,8.223511556\H,1.3082616216,-0.8092697037,9.411752708\H,1 .9962640718,-2.0907265238,6.0816387503\H,2.0940363393,-2.0639781926,3. 6248581848\H,1.7836535487,-1.0040836789,1.533281289\H,0.4671764185,-0. 9055548098,-0.3895051153\\Version=ES64L-G16RevC.01\State=1-A\HF=-1110. 1369901\RMSD=2.917e-09\RMSF=8.144e-06\Dipole=0.0953367,-0.7020541,0.54 36158\Quadrupole=-5.2553646,-0.1418247,5.3971893,-4.7422868,2.051139,- 9.1057611\PG=C01 [X(C15H20O7)]\\@ The archive entry for this job was punched. IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 3 hours 19 minutes 1.3 seconds. Elapsed time: 0 days 0 hours 16 minutes 39.6 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 22:41:44 2020. 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-13362/513757/Gau-18975.chk" ---------------------- Sugar product C15H20O7 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0215667501,0.0070092047,-0.006348461 O,0,-0.0235248545,-0.0239060698,1.4194923402 C,0,1.31260794,-0.0830940344,1.9223891788 O,0,2.0697653834,1.0354967849,1.4960036248 C,0,2.1695771911,1.144358243,0.0736823439 C,0,0.759390673,1.2279720463,-0.4978368204 H,0,0.279916254,2.1391342753,-0.121860008 O,0,0.7955243274,1.239946979,-1.9251848024 C,0,-0.4938349958,1.3486579879,-2.5010353552 C,0,-1.3669338467,0.1524554054,-2.0673949759 C,0,-1.4408669586,0.0606307026,-0.5416927504 O,0,-2.1987784706,-1.106751622,-0.2350796947 H,0,-2.2192738003,-1.1820063553,0.7326900331 H,0,-1.9434187629,0.9588097646,-0.1556513916 H,0,-0.8764313478,-0.7634756869,-2.4357992007 O,0,-2.654280591,0.2881499203,-2.6431722657 H,0,-3.2133931399,-0.3698386766,-2.1965570432 O,0,-1.0743789529,2.5726993613,-2.1187982047 C,0,-1.8010756645,3.2497047759,-3.1359897273 H,0,-1.1745419913,3.4184219811,-4.0249115765 H,0,-2.6992297514,2.6943072375,-3.4247039957 H,0,-2.0875704051,4.2179164608,-2.7175465332 H,0,-0.3345517238,1.3213373897,-3.5862894716 H,0,2.6986710433,0.2755017177,-0.3499557721 H,0,2.7524953069,2.0449573798,-0.1330421531 C,0,1.2613315466,-0.0917439218,3.4240130843 C,0,1.6997630065,-1.1963412362,4.1490596433 C,0,1.6456673202,-1.2158988962,5.546449314 C,0,1.1413892218,-0.1039609829,6.2286317464 C,0,0.6971276348,1.0154561826,5.5045608832 C,0,0.7576063749,1.0182056206,4.11994595 H,0,0.4179614475,1.8850013597,3.5621499089 H,0,0.3115191375,1.8675221067,6.0556266496 O,0,1.0391856883,-0.0057214526,7.5855554524 C,0,1.4771215313,-1.1010007974,8.3735904791 H,0,0.9028993593,-2.0111520181,8.1549760788 H,0,2.5456432141,-1.3047460036,8.223511556 H,0,1.3082616216,-0.8092697037,9.411752708 H,0,1.9962640718,-2.0907265238,6.0816387503 H,0,2.0940363393,-2.0639781926,3.6248581848 H,0,1.7836535487,-1.0040836789,1.533281289 H,0,0.4671764185,-0.9055548098,-0.3895051153 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4262 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5304 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5179 calculate D2E/DX2 analytically ! ! R4 R(1,42) 1.1038 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4289 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4165 calculate D2E/DX2 analytically ! ! R7 R(3,26) 1.5025 calculate D2E/DX2 analytically ! ! R8 R(3,41) 1.1052 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.43 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.5239 calculate D2E/DX2 analytically ! ! R11 R(5,24) 1.102 calculate D2E/DX2 analytically ! ! R12 R(5,25) 1.0925 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.0961 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.4279 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4163 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.5431 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.4076 calculate D2E/DX2 analytically ! ! R18 R(9,23) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.5303 calculate D2E/DX2 analytically ! ! R20 R(10,15) 1.1024 calculate D2E/DX2 analytically ! ! R21 R(10,16) 1.4168 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.4252 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.0992 calculate D2E/DX2 analytically ! ! R24 R(12,13) 0.9709 calculate D2E/DX2 analytically ! ! R25 R(16,17) 0.9721 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4217 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.1005 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.0948 calculate D2E/DX2 analytically ! ! R29 R(19,22) 1.093 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.3921 calculate D2E/DX2 analytically ! ! R31 R(26,31) 1.4036 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.3986 calculate D2E/DX2 analytically ! ! R33 R(27,40) 1.0877 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.3986 calculate D2E/DX2 analytically ! ! R35 R(28,39) 1.0838 calculate D2E/DX2 analytically ! ! R36 R(29,30) 1.4053 calculate D2E/DX2 analytically ! ! R37 R(29,34) 1.3643 calculate D2E/DX2 analytically ! ! R38 R(30,31) 1.3859 calculate D2E/DX2 analytically ! ! R39 R(30,33) 1.0855 calculate D2E/DX2 analytically ! ! R40 R(31,32) 1.0853 calculate D2E/DX2 analytically ! ! R41 R(34,35) 1.4186 calculate D2E/DX2 analytically ! ! R42 R(35,36) 1.0981 calculate D2E/DX2 analytically ! ! R43 R(35,37) 1.0981 calculate D2E/DX2 analytically ! ! R44 R(35,38) 1.0915 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8198 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.6156 calculate D2E/DX2 analytically ! ! A3 A(2,1,42) 109.2517 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 109.6153 calculate D2E/DX2 analytically ! ! A5 A(6,1,42) 108.7923 calculate D2E/DX2 analytically ! ! A6 A(11,1,42) 108.7112 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5782 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 111.1735 calculate D2E/DX2 analytically ! ! A9 A(2,3,26) 108.6672 calculate D2E/DX2 analytically ! ! A10 A(2,3,41) 108.0079 calculate D2E/DX2 analytically ! ! A11 A(4,3,26) 108.8827 calculate D2E/DX2 analytically ! ! A12 A(4,3,41) 108.9215 calculate D2E/DX2 analytically ! ! A13 A(26,3,41) 111.1985 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 113.3811 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 108.2171 calculate D2E/DX2 analytically ! ! A16 A(4,5,24) 110.8469 calculate D2E/DX2 analytically ! ! A17 A(4,5,25) 106.7504 calculate D2E/DX2 analytically ! ! A18 A(6,5,24) 110.0838 calculate D2E/DX2 analytically ! ! A19 A(6,5,25) 112.1818 calculate D2E/DX2 analytically ! ! A20 A(24,5,25) 108.7253 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 107.9385 calculate D2E/DX2 analytically ! ! A22 A(1,6,7) 109.257 calculate D2E/DX2 analytically ! ! A23 A(1,6,8) 109.9156 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 108.7694 calculate D2E/DX2 analytically ! ! A25 A(5,6,8) 110.6065 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 110.303 calculate D2E/DX2 analytically ! ! A27 A(6,8,9) 112.5849 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 109.958 calculate D2E/DX2 analytically ! ! A29 A(8,9,18) 109.3783 calculate D2E/DX2 analytically ! ! A30 A(8,9,23) 105.5504 calculate D2E/DX2 analytically ! ! A31 A(10,9,18) 111.3719 calculate D2E/DX2 analytically ! ! A32 A(10,9,23) 109.9246 calculate D2E/DX2 analytically ! ! A33 A(18,9,23) 110.494 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 110.734 calculate D2E/DX2 analytically ! ! A35 A(9,10,15) 107.362 calculate D2E/DX2 analytically ! ! A36 A(9,10,16) 109.0059 calculate D2E/DX2 analytically ! ! A37 A(11,10,15) 107.7483 calculate D2E/DX2 analytically ! ! A38 A(11,10,16) 111.5334 calculate D2E/DX2 analytically ! ! A39 A(15,10,16) 110.3692 calculate D2E/DX2 analytically ! ! A40 A(1,11,10) 107.9744 calculate D2E/DX2 analytically ! ! A41 A(1,11,12) 113.1068 calculate D2E/DX2 analytically ! ! A42 A(1,11,14) 109.4206 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 106.8184 calculate D2E/DX2 analytically ! ! A44 A(10,11,14) 108.8569 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 110.524 calculate D2E/DX2 analytically ! ! A46 A(11,12,13) 106.8073 calculate D2E/DX2 analytically ! ! A47 A(10,16,17) 105.728 calculate D2E/DX2 analytically ! ! A48 A(9,18,19) 115.5074 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 111.0952 calculate D2E/DX2 analytically ! ! A50 A(18,19,21) 111.4978 calculate D2E/DX2 analytically ! ! A51 A(18,19,22) 106.3742 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 109.3792 calculate D2E/DX2 analytically ! ! A53 A(20,19,22) 108.8233 calculate D2E/DX2 analytically ! ! A54 A(21,19,22) 109.5924 calculate D2E/DX2 analytically ! ! A55 A(3,26,27) 120.9522 calculate D2E/DX2 analytically ! ! A56 A(3,26,31) 120.2135 calculate D2E/DX2 analytically ! ! A57 A(27,26,31) 118.8326 calculate D2E/DX2 analytically ! ! A58 A(26,27,28) 121.2845 calculate D2E/DX2 analytically ! ! A59 A(26,27,40) 119.7419 calculate D2E/DX2 analytically ! ! A60 A(28,27,40) 118.9735 calculate D2E/DX2 analytically ! ! A61 A(27,28,29) 119.3522 calculate D2E/DX2 analytically ! ! A62 A(27,28,39) 119.4824 calculate D2E/DX2 analytically ! ! A63 A(29,28,39) 121.1653 calculate D2E/DX2 analytically ! ! A64 A(28,29,30) 119.7348 calculate D2E/DX2 analytically ! ! A65 A(28,29,34) 124.707 calculate D2E/DX2 analytically ! ! A66 A(30,29,34) 115.5582 calculate D2E/DX2 analytically ! ! A67 A(29,30,31) 120.169 calculate D2E/DX2 analytically ! ! A68 A(29,30,33) 118.4246 calculate D2E/DX2 analytically ! ! A69 A(31,30,33) 121.4064 calculate D2E/DX2 analytically ! ! A70 A(26,31,30) 120.6268 calculate D2E/DX2 analytically ! ! A71 A(26,31,32) 119.2798 calculate D2E/DX2 analytically ! ! A72 A(30,31,32) 120.0929 calculate D2E/DX2 analytically ! ! A73 A(29,34,35) 118.2795 calculate D2E/DX2 analytically ! ! A74 A(34,35,36) 111.5863 calculate D2E/DX2 analytically ! ! A75 A(34,35,37) 111.5761 calculate D2E/DX2 analytically ! ! A76 A(34,35,38) 105.9164 calculate D2E/DX2 analytically ! ! A77 A(36,35,37) 109.1377 calculate D2E/DX2 analytically ! ! A78 A(36,35,38) 109.2671 calculate D2E/DX2 analytically ! ! A79 A(37,35,38) 109.2763 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.2533 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) 179.6262 calculate D2E/DX2 analytically ! ! D3 D(42,1,2,3) 59.9939 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) 57.6214 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -60.5001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 178.3352 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 179.3415 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,7) 61.2201 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,8) -59.9446 calculate D2E/DX2 analytically ! ! D10 D(42,1,6,5) -61.9071 calculate D2E/DX2 analytically ! ! D11 D(42,1,6,7) 179.9714 calculate D2E/DX2 analytically ! ! D12 D(42,1,6,8) 58.8067 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,10) 177.6049 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -64.4164 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) 59.2671 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,10) 56.3634 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 174.342 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,14) -61.9744 calculate D2E/DX2 analytically ! ! D19 D(42,1,11,10) -62.4381 calculate D2E/DX2 analytically ! ! D20 D(42,1,11,12) 55.5406 calculate D2E/DX2 analytically ! ! D21 D(42,1,11,14) 179.2241 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 59.2954 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,26) 179.11 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,41) -60.1487 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -59.7419 calculate D2E/DX2 analytically ! ! D26 D(26,3,4,5) -179.4283 calculate D2E/DX2 analytically ! ! D27 D(41,3,4,5) 59.1557 calculate D2E/DX2 analytically ! ! D28 D(2,3,26,27) 115.2084 calculate D2E/DX2 analytically ! ! D29 D(2,3,26,31) -64.3098 calculate D2E/DX2 analytically ! ! D30 D(4,3,26,27) -123.5606 calculate D2E/DX2 analytically ! ! D31 D(4,3,26,31) 56.9213 calculate D2E/DX2 analytically ! ! D32 D(41,3,26,27) -3.5442 calculate D2E/DX2 analytically ! ! D33 D(41,3,26,31) 176.9377 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 57.9637 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,24) -62.8444 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,25) 178.9034 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -55.4844 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 62.9494 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,8) -175.7653 calculate D2E/DX2 analytically ! ! D40 D(24,5,6,1) 65.7969 calculate D2E/DX2 analytically ! ! D41 D(24,5,6,7) -175.7693 calculate D2E/DX2 analytically ! ! D42 D(24,5,6,8) -54.4839 calculate D2E/DX2 analytically ! ! D43 D(25,5,6,1) -172.9908 calculate D2E/DX2 analytically ! ! D44 D(25,5,6,7) -54.557 calculate D2E/DX2 analytically ! ! D45 D(25,5,6,8) 66.7284 calculate D2E/DX2 analytically ! ! D46 D(1,6,8,9) 62.2971 calculate D2E/DX2 analytically ! ! D47 D(5,6,8,9) -178.6114 calculate D2E/DX2 analytically ! ! D48 D(7,6,8,9) -58.2378 calculate D2E/DX2 analytically ! ! D49 D(6,8,9,10) -60.0844 calculate D2E/DX2 analytically ! ! D50 D(6,8,9,18) 62.5119 calculate D2E/DX2 analytically ! ! D51 D(6,8,9,23) -178.5992 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,11) 56.3703 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,15) -61.0078 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,16) 179.4278 calculate D2E/DX2 analytically ! ! D55 D(18,9,10,11) -65.041 calculate D2E/DX2 analytically ! ! D56 D(18,9,10,15) 177.5809 calculate D2E/DX2 analytically ! ! D57 D(18,9,10,16) 58.0164 calculate D2E/DX2 analytically ! ! D58 D(23,9,10,11) 172.1561 calculate D2E/DX2 analytically ! ! D59 D(23,9,10,15) 54.778 calculate D2E/DX2 analytically ! ! D60 D(23,9,10,16) -64.7865 calculate D2E/DX2 analytically ! ! D61 D(8,9,18,19) 139.7625 calculate D2E/DX2 analytically ! ! D62 D(10,9,18,19) -98.489 calculate D2E/DX2 analytically ! ! D63 D(23,9,18,19) 23.9867 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,1) -54.8767 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,12) -176.8203 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,14) 63.821 calculate D2E/DX2 analytically ! ! D67 D(15,10,11,1) 62.2642 calculate D2E/DX2 analytically ! ! D68 D(15,10,11,12) -59.6793 calculate D2E/DX2 analytically ! ! D69 D(15,10,11,14) -179.038 calculate D2E/DX2 analytically ! ! D70 D(16,10,11,1) -176.4586 calculate D2E/DX2 analytically ! ! D71 D(16,10,11,12) 61.5979 calculate D2E/DX2 analytically ! ! D72 D(16,10,11,14) -57.7608 calculate D2E/DX2 analytically ! ! D73 D(9,10,16,17) -168.2235 calculate D2E/DX2 analytically ! ! D74 D(11,10,16,17) -45.6452 calculate D2E/DX2 analytically ! ! D75 D(15,10,16,17) 74.0952 calculate D2E/DX2 analytically ! ! D76 D(1,11,12,13) 59.4127 calculate D2E/DX2 analytically ! ! D77 D(10,11,12,13) 178.0636 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,13) -63.6622 calculate D2E/DX2 analytically ! ! D79 D(9,18,19,20) -55.5935 calculate D2E/DX2 analytically ! ! D80 D(9,18,19,21) 66.6953 calculate D2E/DX2 analytically ! ! D81 D(9,18,19,22) -173.8745 calculate D2E/DX2 analytically ! ! D82 D(3,26,27,28) -179.5044 calculate D2E/DX2 analytically ! ! D83 D(3,26,27,40) 0.5531 calculate D2E/DX2 analytically ! ! D84 D(31,26,27,28) 0.0203 calculate D2E/DX2 analytically ! ! D85 D(31,26,27,40) -179.9222 calculate D2E/DX2 analytically ! ! D86 D(3,26,31,30) 179.5173 calculate D2E/DX2 analytically ! ! D87 D(3,26,31,32) -0.744 calculate D2E/DX2 analytically ! ! D88 D(27,26,31,30) -0.011 calculate D2E/DX2 analytically ! ! D89 D(27,26,31,32) 179.7277 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,29) -0.0066 calculate D2E/DX2 analytically ! ! D91 D(26,27,28,39) -179.9096 calculate D2E/DX2 analytically ! ! D92 D(40,27,28,29) 179.9363 calculate D2E/DX2 analytically ! ! D93 D(40,27,28,39) 0.0334 calculate D2E/DX2 analytically ! ! D94 D(27,28,29,30) -0.0163 calculate D2E/DX2 analytically ! ! D95 D(27,28,29,34) -179.9869 calculate D2E/DX2 analytically ! ! D96 D(39,28,29,30) 179.8849 calculate D2E/DX2 analytically ! ! D97 D(39,28,29,34) -0.0857 calculate D2E/DX2 analytically ! ! D98 D(28,29,30,31) 0.0255 calculate D2E/DX2 analytically ! ! D99 D(28,29,30,33) -179.8849 calculate D2E/DX2 analytically ! ! D100 D(34,29,30,31) 179.9987 calculate D2E/DX2 analytically ! ! D101 D(34,29,30,33) 0.0884 calculate D2E/DX2 analytically ! ! D102 D(28,29,34,35) 0.2582 calculate D2E/DX2 analytically ! ! D103 D(30,29,34,35) -179.7135 calculate D2E/DX2 analytically ! ! D104 D(29,30,31,26) -0.0117 calculate D2E/DX2 analytically ! ! D105 D(29,30,31,32) -179.7483 calculate D2E/DX2 analytically ! ! D106 D(33,30,31,26) 179.8959 calculate D2E/DX2 analytically ! ! D107 D(33,30,31,32) 0.1593 calculate D2E/DX2 analytically ! ! D108 D(29,34,35,36) -61.3348 calculate D2E/DX2 analytically ! ! D109 D(29,34,35,37) 61.0492 calculate D2E/DX2 analytically ! ! D110 D(29,34,35,38) 179.86 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 -0.021567 0.007009 -0.006348 2 8 0 -0.023525 -0.023906 1.419492 3 6 0 1.312608 -0.083094 1.922389 4 8 0 2.069765 1.035497 1.496004 5 6 0 2.169577 1.144358 0.073682 6 6 0 0.759391 1.227972 -0.497837 7 1 0 0.279916 2.139134 -0.121860 8 8 0 0.795524 1.239947 -1.925185 9 6 0 -0.493835 1.348658 -2.501035 10 6 0 -1.366934 0.152455 -2.067395 11 6 0 -1.440867 0.060631 -0.541693 12 8 0 -2.198778 -1.106752 -0.235080 13 1 0 -2.219274 -1.182006 0.732690 14 1 0 -1.943419 0.958810 -0.155651 15 1 0 -0.876431 -0.763476 -2.435799 16 8 0 -2.654281 0.288150 -2.643172 17 1 0 -3.213393 -0.369839 -2.196557 18 8 0 -1.074379 2.572699 -2.118798 19 6 0 -1.801076 3.249705 -3.135990 20 1 0 -1.174542 3.418422 -4.024912 21 1 0 -2.699230 2.694307 -3.424704 22 1 0 -2.087570 4.217916 -2.717547 23 1 0 -0.334552 1.321337 -3.586289 24 1 0 2.698671 0.275502 -0.349956 25 1 0 2.752495 2.044957 -0.133042 26 6 0 1.261332 -0.091744 3.424013 27 6 0 1.699763 -1.196341 4.149060 28 6 0 1.645667 -1.215899 5.546449 29 6 0 1.141389 -0.103961 6.228632 30 6 0 0.697128 1.015456 5.504561 31 6 0 0.757606 1.018206 4.119946 32 1 0 0.417961 1.885001 3.562150 33 1 0 0.311519 1.867522 6.055627 34 8 0 1.039186 -0.005721 7.585555 35 6 0 1.477122 -1.101001 8.373590 36 1 0 0.902899 -2.011152 8.154976 37 1 0 2.545643 -1.304746 8.223512 38 1 0 1.308262 -0.809270 9.411753 39 1 0 1.996264 -2.090727 6.081639 40 1 0 2.094036 -2.063978 3.624858 41 1 0 1.783654 -1.004084 1.533281 42 1 0 0.467176 -0.905555 -0.389505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426177 0.000000 3 C 2.346949 1.428866 0.000000 4 O 2.772818 2.347350 1.416452 0.000000 5 C 2.470036 2.825906 2.378813 1.429969 0.000000 6 C 1.530427 2.419981 2.807568 2.393643 1.523894 7 H 2.156430 2.673310 3.191192 2.653122 2.144443 8 O 2.422748 3.668110 4.101419 3.656504 2.427474 9 C 2.871676 4.180390 4.987969 4.758827 3.710077 10 C 2.465579 3.740887 4.811840 5.028765 4.251470 11 C 1.517854 2.421209 3.697835 4.174579 3.819484 12 O 2.456223 2.939709 4.246455 5.079995 4.923958 13 H 2.605734 2.575695 3.885509 4.888336 5.010816 14 H 2.149821 2.670730 4.000691 4.340448 4.123561 15 H 2.688247 4.017174 4.924289 5.232155 4.383548 16 O 3.736718 4.850103 6.059569 6.325181 5.602142 17 H 3.889317 4.834330 6.126388 6.597101 6.035159 18 O 3.486205 4.512888 5.392786 5.031444 4.167779 19 C 4.845243 5.884610 6.811004 6.429735 5.522731 20 H 5.395919 6.543393 7.336001 6.832596 5.757862 21 H 5.106526 6.165575 7.238799 7.050413 6.192441 22 H 5.417629 6.274427 7.182542 6.720509 5.946514 23 H 3.826408 5.192713 5.918708 5.629578 4.438173 24 H 2.754968 3.260513 2.685761 2.093008 1.101962 25 H 3.444518 3.794318 3.290392 2.034434 1.092523 26 C 3.663736 2.381924 1.502524 2.375175 3.684776 27 C 4.656012 3.434365 2.519379 3.486647 4.723166 28 C 5.925263 4.608560 3.811560 4.653467 5.983015 29 C 6.343482 4.948864 4.309696 4.955604 6.363873 30 C 5.648328 4.276377 3.797049 4.237106 5.628425 31 C 4.319252 2.998101 2.519949 2.933792 4.287403 32 H 4.056380 2.903415 2.713412 2.778322 3.973175 33 H 6.349803 5.018316 4.678753 4.957203 6.305474 34 O 7.665661 6.256998 5.670291 6.263296 7.683014 35 C 8.584703 7.195245 6.533085 7.226137 8.626100 36 H 8.457827 7.083371 6.536850 7.415225 8.767498 37 H 8.720199 7.384839 6.535821 7.138807 8.518172 38 H 9.546485 8.140435 7.524488 8.163463 9.579044 39 H 6.748016 5.485153 4.668761 5.550381 6.825786 40 H 4.685128 3.675541 2.726341 3.760233 4.786437 41 H 2.579067 2.059026 1.105220 2.059888 2.625865 42 H 1.103835 2.071368 2.595390 3.145014 2.704599 6 7 8 9 10 6 C 0.000000 7 H 1.096116 0.000000 8 O 1.427855 2.079993 0.000000 9 C 2.365997 2.623741 1.416287 0.000000 10 C 2.853332 3.231736 2.424683 1.543129 0.000000 11 C 2.491133 2.730848 2.882062 2.528815 1.530250 12 O 3.777663 4.085648 4.162847 3.751056 2.373804 13 H 4.024256 4.243369 4.692458 4.454030 3.216792 14 H 2.737648 2.517444 3.272934 2.784619 2.153440 15 H 3.224512 3.888007 2.658922 2.147497 1.102381 16 O 4.139913 4.288668 3.650011 2.410893 1.416755 17 H 4.606697 4.775199 4.328565 3.231398 1.923249 18 O 2.792583 2.451501 2.304399 1.407627 2.438403 19 C 4.195622 3.827385 3.499644 2.392911 3.305046 20 H 4.580221 4.357274 3.610508 2.658850 3.812535 21 H 4.762221 4.482444 4.071490 2.743666 3.174636 22 H 4.687437 4.082146 4.219997 3.289303 4.179711 23 H 3.277799 3.612289 2.010713 1.097221 2.176956 24 H 2.165612 3.061949 2.652069 3.996361 4.415188 25 H 2.184721 2.474397 2.773004 4.078098 4.928791 26 C 4.168273 4.302698 5.532115 6.345200 6.092863 27 C 5.324964 5.601974 6.606784 7.450682 7.061741 28 C 6.579619 6.726905 7.910704 8.713004 8.301734 29 C 6.867703 6.789872 8.271060 8.999508 8.670726 30 C 6.006481 5.752680 7.433788 8.100555 7.895545 31 C 4.622545 4.413342 6.049315 6.746310 6.598968 32 H 4.126955 3.695344 5.538004 6.154775 6.154620 33 H 6.599810 6.183536 8.020066 8.610127 8.470073 34 O 8.181779 8.036240 9.595063 10.291929 9.949567 35 C 9.200080 9.170848 10.583449 11.320026 10.893759 36 H 9.240330 9.280032 10.592017 11.260096 10.692531 37 H 9.255662 9.308010 10.608224 11.458398 11.105605 38 H 10.131711 10.031966 11.532057 12.240046 11.825921 39 H 7.472156 7.702011 8.754678 9.575607 9.096687 40 H 5.441951 5.915664 6.588250 7.474606 7.020872 41 H 3.186946 3.857530 4.239465 5.195966 4.922261 42 H 2.156168 3.062161 2.658816 3.234745 2.701603 11 12 13 14 15 11 C 0.000000 12 O 1.425210 0.000000 13 H 1.942708 0.970908 0.000000 14 H 1.099232 2.082801 2.334168 0.000000 15 H 2.141350 2.590291 3.466658 3.050214 0.000000 16 O 2.437284 2.819954 3.707700 2.672615 2.075974 17 H 2.462870 2.328063 3.198184 2.746532 2.381927 18 O 2.988656 4.283810 4.851761 2.685855 3.357043 19 C 4.126781 5.249015 5.897596 3.761765 4.177422 20 H 4.845462 5.990750 6.700013 4.648875 4.483572 21 H 4.102619 4.987204 5.704392 3.777553 4.031971 22 H 4.736622 5.875976 6.409418 4.147995 5.134248 23 H 3.476044 4.538895 5.335962 3.806463 2.442070 24 H 4.149543 5.090072 5.242388 4.696133 4.267502 25 H 4.657127 5.870161 5.990098 4.819942 5.134111 26 C 4.801241 5.137272 4.532825 4.918138 6.273648 27 C 5.783312 5.867481 5.199100 6.037217 7.084103 28 C 6.944184 6.943901 6.173427 7.079890 8.383434 29 C 7.247926 7.344513 6.531586 7.169700 8.920702 30 C 6.483818 6.770045 6.008743 6.246095 8.287943 31 C 5.242243 5.676434 5.017594 5.057647 6.987293 32 H 4.860565 5.496987 4.936334 4.500666 6.683209 33 H 7.061185 7.397357 6.636128 6.670118 8.968706 34 O 8.497484 8.535749 7.678735 8.351798 10.230901 35 C 9.452318 9.360634 8.488419 9.417584 11.067793 36 H 9.242163 8.990627 8.094799 9.273011 10.811440 37 H 9.725499 9.700335 8.878733 9.771680 11.208232 38 H 10.362698 10.268846 9.375957 10.258399 12.047384 39 H 7.765998 7.646406 6.870792 7.982766 9.086293 40 H 5.862564 5.851808 5.267557 6.303217 6.873613 41 H 3.979531 4.358601 4.086078 4.538338 4.784093 42 H 2.144133 2.677992 2.924511 3.056389 2.452099 16 17 18 19 20 16 O 0.000000 17 H 0.972122 0.000000 18 O 2.826698 3.638675 0.000000 19 C 3.121159 3.997283 1.421655 0.000000 20 H 3.727926 4.674475 2.087713 1.100542 0.000000 21 H 2.530297 3.340913 2.088138 1.094762 1.791442 22 H 3.971115 4.752516 2.022819 1.092981 1.783821 23 H 2.708891 3.616512 2.065619 2.464156 2.301247 24 H 5.823495 6.227271 4.758343 6.070880 6.195565 25 H 6.214527 6.758784 4.343582 5.586065 5.696900 26 C 7.230980 7.189667 6.578568 7.973535 8.587271 27 C 8.203403 8.067779 7.822249 9.224703 9.816897 28 C 9.371319 9.180438 8.972633 10.354052 11.001884 29 C 9.657627 9.487815 9.041777 10.373105 11.086292 30 C 8.840049 8.747481 7.979903 9.267794 10.004411 31 C 7.610107 7.589052 6.685398 8.010933 8.708211 32 H 7.105957 7.171732 5.913813 7.186906 7.902591 33 H 9.325207 9.248207 8.321010 9.532014 10.306838 34 O 10.879105 10.672710 10.261086 11.559257 12.305620 35 C 11.847670 11.587215 11.405983 12.733643 13.460288 36 H 11.599152 11.260196 11.422424 12.746529 13.496136 37 H 12.151598 11.942294 11.623361 12.987504 13.644485 38 H 12.736848 12.465605 12.250237 13.549505 14.303204 39 H 10.169019 9.931289 9.920865 11.309495 11.939309 40 H 8.207754 8.057778 8.032884 9.440137 9.962896 41 H 6.229598 6.267730 5.856570 7.262719 7.694348 42 H 4.030811 4.135096 4.179127 5.473055 5.882873 21 22 23 24 25 21 H 0.000000 22 H 1.787620 0.000000 23 H 2.739135 3.495420 0.000000 24 H 6.666486 6.637487 4.557200 0.000000 25 H 6.401406 5.901496 4.688113 1.783514 0.000000 26 C 8.387673 8.216269 7.327208 4.055078 4.409275 27 C 9.583850 9.529342 8.385271 4.837900 5.472719 28 C 10.707448 10.571520 9.683272 6.172575 6.641903 29 C 10.759533 10.446957 10.027091 6.771036 6.905390 30 C 9.699771 9.252748 9.154315 6.231298 6.088266 31 C 8.466450 8.067496 7.789144 4.929438 4.808504 32 H 7.693373 7.152256 7.210005 4.805902 4.373795 33 H 9.981225 9.394070 9.678960 7.018868 6.655033 34 O 11.936989 11.565882 11.333947 8.112048 8.168076 35 C 13.078457 12.806687 12.336475 8.915560 9.158954 36 H 13.007908 12.882389 12.267603 8.988184 9.410859 37 H 13.385890 13.102413 12.436368 8.719228 9.005292 38 H 13.896390 13.561865 13.273561 9.919724 10.066555 39 H 11.632487 11.571618 10.513977 6.888964 7.503201 40 H 9.762838 9.857694 8.328208 4.651655 5.607025 41 H 7.639107 7.766930 6.008692 2.453809 3.607207 42 H 5.674290 6.180329 3.977593 2.525080 3.740853 26 27 28 29 30 26 C 0.000000 27 C 1.392139 0.000000 28 C 2.432319 1.398573 0.000000 29 C 2.807209 2.414476 1.398598 0.000000 30 C 2.423406 2.781135 2.424959 1.405255 0.000000 31 C 1.403585 2.406808 2.795494 2.419319 1.385938 32 H 2.153573 3.388532 3.880759 3.404327 2.146393 33 H 3.415590 3.866455 3.398043 2.146010 1.085534 34 O 4.168355 3.696409 2.447510 1.364309 2.343149 35 C 5.056034 4.231468 2.834491 2.389069 3.649536 36 H 5.118067 4.164886 2.826401 2.721224 4.028325 37 H 5.114295 4.162742 2.825688 2.719073 4.024058 38 H 6.030760 5.291412 3.901251 3.264593 4.355371 39 H 3.405735 2.150046 1.083822 2.167869 3.416013 40 H 2.150220 1.087673 2.147740 3.395415 3.868792 41 H 2.163343 2.624175 4.021122 4.823799 4.585863 42 H 3.979434 4.711942 6.059761 6.700511 6.203481 31 32 33 34 35 31 C 0.000000 32 H 1.085279 0.000000 33 H 2.160369 2.495809 0.000000 34 O 3.624660 4.488713 2.525712 0.000000 35 C 4.806478 5.760902 3.942552 1.418599 0.000000 36 H 5.047731 6.042287 4.449844 2.089154 1.098134 37 H 5.043058 6.035711 4.444583 2.088987 1.098078 38 H 5.625487 6.501506 4.407073 2.013228 1.091513 39 H 3.879171 4.964401 4.301950 2.743175 2.549923 40 H 3.395735 4.290408 4.954059 4.586530 4.884503 41 H 3.439951 3.785266 5.555619 6.179076 6.847860 42 H 4.911248 4.837892 7.018113 8.046023 8.823267 36 37 38 39 40 36 H 0.000000 37 H 1.789501 0.000000 38 H 1.785589 1.785645 0.000000 39 H 2.345316 2.346743 3.633887 0.000000 40 H 4.684396 4.682734 5.973264 2.458871 0.000000 41 H 6.755498 6.740193 7.895205 4.681191 2.365250 42 H 8.626724 8.869241 9.837751 6.754143 4.483718 41 42 41 H 0.000000 42 H 2.332365 0.000000 Stoichiometry C15H20O7 Framework group C1[X(C15H20O7)] Deg. of freedom 120 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348698 0.249629 -0.681442 2 8 0 -0.001003 0.443188 -0.263324 3 6 0 -0.852774 -0.548024 -0.840943 4 8 0 -0.446776 -1.852446 -0.466797 5 6 0 0.887518 -2.169502 -0.871701 6 6 0 1.828919 -1.140371 -0.257776 7 1 0 1.778270 -1.223116 0.834039 8 8 0 3.167087 -1.351122 -0.709066 9 6 0 4.084185 -0.435049 -0.138444 10 6 0 3.688459 1.008704 -0.512910 11 6 0 2.252816 1.307664 -0.075626 12 8 0 1.950725 2.625822 -0.525542 13 1 0 1.029624 2.803669 -0.275335 14 1 0 2.196550 1.252303 1.020769 15 1 0 3.728042 1.086123 -1.611857 16 8 0 4.610041 1.907793 0.078292 17 1 0 4.217791 2.791511 -0.022715 18 8 0 4.114537 -0.612922 1.257569 19 6 0 5.400971 -0.531760 1.857237 20 1 0 6.099217 -1.245924 1.395052 21 1 0 5.814427 0.479315 1.784549 22 1 0 5.268153 -0.798691 2.908767 23 1 0 5.058596 -0.681731 -0.578405 24 1 0 0.977502 -2.157009 -1.969913 25 1 0 1.092947 -3.181319 -0.514447 26 6 0 -2.256193 -0.317769 -0.356199 27 6 0 -3.269008 0.043089 -1.240527 28 6 0 -4.575437 0.269097 -0.795365 29 6 0 -4.870018 0.129697 0.564732 30 6 0 -3.853720 -0.234736 1.464216 31 6 0 -2.564266 -0.454806 1.006285 32 1 0 -1.781222 -0.740189 1.701431 33 1 0 -4.106376 -0.338756 2.514800 34 8 0 -6.102816 0.322829 1.116317 35 6 0 -7.173123 0.686489 0.259219 36 1 0 -6.981703 1.644656 -0.241952 37 1 0 -7.363179 -0.084712 -0.499004 38 1 0 -8.050488 0.784712 0.901080 39 1 0 -5.341689 0.547382 -1.509567 40 1 0 -3.047003 0.152211 -2.299696 41 1 0 -0.789291 -0.454438 -1.940362 42 1 0 1.403310 0.324758 -1.781363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7425229 0.1114955 0.1071691 Standard basis: 6-31G(d) (6D, 7F) There are 370 symmetry adapted cartesian basis functions of A symmetry. There are 370 symmetry adapted basis functions of A symmetry. 370 basis functions, 696 primitive gaussians, 370 cartesian basis functions 83 alpha electrons 83 beta electrons nuclear repulsion energy 1906.3954240337 Hartrees. NAtoms= 42 NActive= 42 NUniq= 42 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= 370 RedAO= T EigKep= 4.23D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/513757/Gau-18975.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) = -1110.13699006 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 370 NBasis= 370 NAE= 83 NBE= 83 NFC= 0 NFV= 0 NROrb= 370 NOA= 83 NOB= 83 NVA= 287 NVB= 287 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 2 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111111111111111111111 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 1.85D+02 7.61D+00. AX will form 36 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 3.39D+01 1.18D+00. 126 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 3.09D-01 7.37D-02. 126 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 9.16D-04 2.26D-03. 126 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.13D-06 8.04D-05. 97 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 8.48D-10 2.24D-06. 4 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 5.99D-13 5.94D-08. 3 vectors produced by pass 7 Test12= 2.38D-14 1.00D-09 XBig12= 5.09D-16 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 740 with 129 vectors. Isotropic polarizability for W= 0.000000 179.28 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18018 -19.16183 -19.16072 -19.15854 -19.15545 Alpha occ. eigenvalues -- -19.15123 -19.14656 -10.29044 -10.28675 -10.24953 Alpha occ. eigenvalues -- -10.24340 -10.23865 -10.23802 -10.23736 -10.23730 Alpha occ. eigenvalues -- -10.23666 -10.22477 -10.19502 -10.18965 -10.18939 Alpha occ. eigenvalues -- -10.18868 -10.18468 -1.08189 -1.07030 -1.06609 Alpha occ. eigenvalues -- -1.03650 -1.01662 -1.00924 -1.00540 -0.85507 Alpha occ. eigenvalues -- -0.80552 -0.77525 -0.76115 -0.74714 -0.71435 Alpha occ. eigenvalues -- -0.69959 -0.67689 -0.66203 -0.63437 -0.61644 Alpha occ. eigenvalues -- -0.60172 -0.58134 -0.57348 -0.54191 -0.53507 Alpha occ. eigenvalues -- -0.52781 -0.51027 -0.50723 -0.50424 -0.49148 Alpha occ. eigenvalues -- -0.47916 -0.47039 -0.46813 -0.46000 -0.45288 Alpha occ. eigenvalues -- -0.44618 -0.44371 -0.43089 -0.42632 -0.42318 Alpha occ. eigenvalues -- -0.41108 -0.40651 -0.40265 -0.39033 -0.38757 Alpha occ. eigenvalues -- -0.37717 -0.36526 -0.35905 -0.34763 -0.34520 Alpha occ. eigenvalues -- -0.33975 -0.32731 -0.32563 -0.31972 -0.31840 Alpha occ. eigenvalues -- -0.28625 -0.28242 -0.27728 -0.26889 -0.25894 Alpha occ. eigenvalues -- -0.25150 -0.25075 -0.22048 Alpha virt. eigenvalues -- -0.00065 0.00421 0.06119 0.08836 0.09295 Alpha virt. eigenvalues -- 0.09635 0.10583 0.10825 0.11113 0.12742 Alpha virt. eigenvalues -- 0.12981 0.13280 0.13573 0.14036 0.15000 Alpha virt. eigenvalues -- 0.15301 0.15967 0.16292 0.16383 0.16768 Alpha virt. eigenvalues -- 0.16872 0.17699 0.17914 0.18538 0.18891 Alpha virt. eigenvalues -- 0.19600 0.20468 0.21026 0.22288 0.22683 Alpha virt. eigenvalues -- 0.24017 0.24182 0.25042 0.25694 0.26393 Alpha virt. eigenvalues -- 0.27675 0.28484 0.28745 0.30647 0.32028 Alpha virt. eigenvalues -- 0.32968 0.34060 0.35598 0.36740 0.37403 Alpha virt. eigenvalues -- 0.47789 0.50381 0.50864 0.51551 0.52517 Alpha virt. eigenvalues -- 0.52569 0.53331 0.53593 0.54263 0.54322 Alpha virt. eigenvalues -- 0.55177 0.55682 0.55733 0.56435 0.58605 Alpha virt. eigenvalues -- 0.59017 0.59404 0.60029 0.60155 0.60452 Alpha virt. eigenvalues -- 0.60976 0.61995 0.62273 0.62941 0.64120 Alpha virt. eigenvalues -- 0.64407 0.64680 0.66587 0.67981 0.69021 Alpha virt. eigenvalues -- 0.70154 0.70611 0.71372 0.73327 0.74069 Alpha virt. eigenvalues -- 0.74891 0.77347 0.78004 0.78088 0.80306 Alpha virt. eigenvalues -- 0.81227 0.81658 0.82138 0.83635 0.83753 Alpha virt. eigenvalues -- 0.84256 0.84559 0.85003 0.85565 0.85866 Alpha virt. eigenvalues -- 0.86669 0.87603 0.88117 0.88415 0.89581 Alpha virt. eigenvalues -- 0.89978 0.91101 0.92412 0.92929 0.93249 Alpha virt. eigenvalues -- 0.93398 0.94714 0.95068 0.95901 0.98090 Alpha virt. eigenvalues -- 0.98811 0.99787 1.01473 1.02223 1.02618 Alpha virt. eigenvalues -- 1.03444 1.04972 1.06090 1.07276 1.08808 Alpha virt. eigenvalues -- 1.10557 1.12396 1.14497 1.14820 1.16268 Alpha virt. eigenvalues -- 1.16526 1.17871 1.18229 1.19784 1.20788 Alpha virt. eigenvalues -- 1.23058 1.24437 1.25454 1.26983 1.28506 Alpha virt. eigenvalues -- 1.29301 1.29554 1.30382 1.31287 1.34459 Alpha virt. eigenvalues -- 1.36048 1.37197 1.37853 1.41609 1.42550 Alpha virt. eigenvalues -- 1.42900 1.44889 1.45266 1.45729 1.47444 Alpha virt. eigenvalues -- 1.49425 1.50966 1.51854 1.52409 1.53936 Alpha virt. eigenvalues -- 1.55756 1.56198 1.59266 1.60548 1.64000 Alpha virt. eigenvalues -- 1.64689 1.66738 1.68376 1.68815 1.69889 Alpha virt. eigenvalues -- 1.71812 1.72319 1.73234 1.76321 1.78405 Alpha virt. eigenvalues -- 1.79491 1.80212 1.81397 1.83313 1.84212 Alpha virt. eigenvalues -- 1.84565 1.85272 1.86875 1.87957 1.88955 Alpha virt. eigenvalues -- 1.89731 1.92156 1.93442 1.94452 1.94762 Alpha virt. eigenvalues -- 1.96325 1.96600 1.97929 1.98663 1.99246 Alpha virt. eigenvalues -- 2.00587 2.01727 2.01876 2.04327 2.05508 Alpha virt. eigenvalues -- 2.07251 2.07405 2.07952 2.08762 2.09044 Alpha virt. eigenvalues -- 2.10219 2.10777 2.11098 2.12879 2.13586 Alpha virt. eigenvalues -- 2.14091 2.14617 2.15058 2.16743 2.18117 Alpha virt. eigenvalues -- 2.21202 2.22672 2.23911 2.24739 2.25575 Alpha virt. eigenvalues -- 2.27018 2.27810 2.28880 2.30340 2.31286 Alpha virt. eigenvalues -- 2.33845 2.35271 2.35644 2.37049 2.37706 Alpha virt. eigenvalues -- 2.40547 2.43366 2.44386 2.46330 2.49177 Alpha virt. eigenvalues -- 2.51410 2.52520 2.53201 2.54231 2.57143 Alpha virt. eigenvalues -- 2.57444 2.60023 2.62334 2.62696 2.64272 Alpha virt. eigenvalues -- 2.66340 2.67019 2.68231 2.70941 2.74731 Alpha virt. eigenvalues -- 2.75717 2.76932 2.78684 2.78802 2.82272 Alpha virt. eigenvalues -- 2.83592 2.85857 2.87874 2.89923 2.93242 Alpha virt. eigenvalues -- 2.95534 2.97717 2.98828 3.02560 3.02849 Alpha virt. eigenvalues -- 3.05452 3.08287 3.15736 3.20612 3.43135 Alpha virt. eigenvalues -- 3.79162 3.90431 3.95561 3.97438 4.04898 Alpha virt. eigenvalues -- 4.10895 4.12777 4.14440 4.16382 4.23853 Alpha virt. eigenvalues -- 4.25069 4.27166 4.30670 4.36852 4.38039 Alpha virt. eigenvalues -- 4.41997 4.47031 4.55301 4.64034 4.69760 Alpha virt. eigenvalues -- 4.75602 4.77907 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097847 0.174841 -0.017940 -0.004855 -0.034552 0.268799 2 O 0.174841 8.400824 0.184019 -0.054833 -0.004205 -0.029899 3 C -0.017940 0.184019 4.774096 0.197997 -0.026301 -0.020573 4 O -0.004855 -0.054833 0.197997 8.298384 0.229849 -0.032983 5 C -0.034552 -0.004205 -0.026301 0.229849 4.916548 0.345946 6 C 0.268799 -0.029899 -0.020573 -0.032983 0.345946 5.007978 7 H -0.058393 0.004125 0.000897 0.003754 -0.046057 0.357685 8 O -0.039562 0.001399 0.000287 0.001039 -0.029433 0.182838 9 C -0.008803 0.000061 -0.000026 -0.000053 0.003028 -0.018900 10 C -0.022553 0.002107 -0.000061 0.000006 -0.000043 -0.018726 11 C 0.312144 -0.029303 0.002713 -0.000049 0.003872 -0.027723 12 O -0.036356 -0.001254 0.000014 -0.000001 -0.000059 0.003737 13 H -0.009087 0.011170 -0.000103 0.000012 -0.000005 0.000499 14 H -0.051324 -0.000898 -0.000144 -0.000033 -0.000038 -0.003036 15 H -0.005604 -0.000091 0.000005 -0.000000 -0.000010 0.000550 16 O 0.003886 -0.000009 0.000000 -0.000000 0.000000 0.000036 17 H 0.000780 -0.000005 0.000000 0.000000 0.000000 -0.000065 18 O -0.001654 0.000007 -0.000001 0.000001 0.000042 -0.004236 19 C -0.000008 -0.000000 0.000000 -0.000000 -0.000003 0.000226 20 H -0.000007 0.000000 -0.000000 -0.000000 0.000002 0.000033 21 H 0.000006 0.000000 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000005 23 H -0.000371 0.000004 -0.000000 0.000001 -0.000110 0.005691 24 H -0.014159 -0.000932 -0.006350 -0.036257 0.345675 -0.047608 25 H 0.005081 -0.000327 0.004191 -0.030873 0.373436 -0.031187 26 C 0.005831 -0.037976 0.363277 -0.038426 0.005525 -0.000281 27 C -0.000039 0.000160 -0.036968 0.000587 -0.000080 -0.000003 28 C 0.000002 -0.000104 0.006774 -0.000099 0.000003 0.000000 29 C 0.000000 0.000008 0.000268 0.000006 -0.000000 -0.000000 30 C -0.000002 0.000177 0.005821 0.000256 -0.000001 0.000002 31 C -0.000195 0.001504 -0.045098 0.001328 -0.000105 -0.000031 32 H -0.000283 0.003004 -0.007219 0.004995 -0.000346 0.000082 33 H -0.000000 -0.000000 -0.000149 -0.000000 -0.000000 -0.000000 34 O 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 35 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 36 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 -0.000157 0.000000 -0.000000 0.000000 40 H -0.000016 0.000091 -0.010434 0.000073 -0.000015 -0.000001 41 H -0.012502 -0.057054 0.355763 -0.056784 -0.009212 -0.001864 42 H 0.336650 -0.044213 -0.006238 -0.001756 -0.009861 -0.056796 7 8 9 10 11 12 1 C -0.058393 -0.039562 -0.008803 -0.022553 0.312144 -0.036356 2 O 0.004125 0.001399 0.000061 0.002107 -0.029303 -0.001254 3 C 0.000897 0.000287 -0.000026 -0.000061 0.002713 0.000014 4 O 0.003754 0.001039 -0.000053 0.000006 -0.000049 -0.000001 5 C -0.046057 -0.029433 0.003028 -0.000043 0.003872 -0.000059 6 C 0.357685 0.182838 -0.018900 -0.018726 -0.027723 0.003737 7 H 0.601811 -0.035415 -0.009973 0.000559 -0.008726 -0.000022 8 O -0.035415 8.296924 0.251198 -0.042918 -0.010532 -0.000010 9 C -0.009973 0.251198 4.727283 0.287895 -0.005954 0.002105 10 C 0.000559 -0.042918 0.287895 4.989264 0.310728 -0.041865 11 C -0.008726 -0.010532 -0.005954 0.310728 4.977964 0.220427 12 O -0.000022 -0.000010 0.002105 -0.041865 0.220427 8.298323 13 H 0.000004 -0.000001 -0.000222 0.007026 -0.026461 0.238090 14 H 0.004768 0.000393 -0.008560 -0.042307 0.352308 -0.041513 15 H 0.000102 0.005137 -0.050515 0.345206 -0.055140 -0.000036 16 O 0.000028 0.001098 -0.038497 0.229462 -0.033533 -0.004078 17 H -0.000004 -0.000114 0.005788 -0.029743 -0.009902 0.019139 18 O 0.013862 -0.051810 0.201073 -0.055125 -0.007832 0.000024 19 C -0.000399 0.002968 -0.025180 0.000302 0.000064 -0.000003 20 H -0.000019 0.000433 -0.010316 -0.000754 0.000016 0.000000 21 H 0.000045 -0.000185 -0.006729 0.002259 0.000225 -0.000001 22 H 0.000013 -0.000110 0.004475 -0.000356 -0.000002 -0.000000 23 H 0.000126 -0.040152 0.370727 -0.057865 0.006164 -0.000046 24 H 0.006871 0.005064 -0.000122 0.000009 -0.000078 -0.000001 25 H -0.006621 0.002457 -0.000060 0.000015 -0.000111 0.000000 26 C -0.000164 -0.000002 0.000000 0.000000 -0.000193 -0.000001 27 C 0.000001 0.000000 0.000000 -0.000000 0.000001 -0.000000 28 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 30 C 0.000002 0.000000 0.000000 0.000000 0.000000 -0.000000 31 C 0.000048 0.000000 0.000000 0.000000 -0.000015 0.000000 32 H 0.000331 0.000000 0.000000 0.000000 0.000001 -0.000000 33 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 34 O -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 41 H 0.000459 0.000058 0.000001 0.000030 0.000019 -0.000015 42 H 0.007224 0.004970 -0.000696 -0.003623 -0.046710 0.000888 13 14 15 16 17 18 1 C -0.009087 -0.051324 -0.005604 0.003886 0.000780 -0.001654 2 O 0.011170 -0.000898 -0.000091 -0.000009 -0.000005 0.000007 3 C -0.000103 -0.000144 0.000005 0.000000 0.000000 -0.000001 4 O 0.000012 -0.000033 -0.000000 -0.000000 0.000000 0.000001 5 C -0.000005 -0.000038 -0.000010 0.000000 0.000000 0.000042 6 C 0.000499 -0.003036 0.000550 0.000036 -0.000065 -0.004236 7 H 0.000004 0.004768 0.000102 0.000028 -0.000004 0.013862 8 O -0.000001 0.000393 0.005137 0.001098 -0.000114 -0.051810 9 C -0.000222 -0.008560 -0.050515 -0.038497 0.005788 0.201073 10 C 0.007026 -0.042307 0.345206 0.229462 -0.029743 -0.055125 11 C -0.026461 0.352308 -0.055140 -0.033533 -0.009902 -0.007832 12 O 0.238090 -0.041513 -0.000036 -0.004078 0.019139 0.000024 13 H 0.371386 -0.002558 -0.000192 0.000000 -0.000795 0.000005 14 H -0.002558 0.618836 0.007789 0.001060 -0.000391 0.010245 15 H -0.000192 0.007789 0.661576 -0.041490 -0.001720 0.004151 16 O 0.000000 0.001060 -0.041490 8.282647 0.236760 0.003905 17 H -0.000795 -0.000391 -0.001720 0.236760 0.367812 -0.000234 18 O 0.000005 0.010245 0.004151 0.003905 -0.000234 8.263419 19 C 0.000000 0.000013 -0.000143 -0.004885 0.000177 0.245800 20 H 0.000000 0.000041 0.000068 0.000200 -0.000010 -0.037274 21 H -0.000000 -0.000053 -0.000061 0.010077 -0.000115 -0.035217 22 H 0.000000 0.000003 0.000008 0.000146 -0.000012 -0.034167 23 H 0.000005 0.000107 -0.004313 0.002001 -0.000387 -0.041400 24 H 0.000001 -0.000002 -0.000005 0.000000 0.000000 0.000003 25 H 0.000000 0.000006 0.000001 -0.000000 -0.000000 0.000009 26 C 0.000018 -0.000013 -0.000000 -0.000000 0.000000 -0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 28 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 30 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000006 0.000006 -0.000000 -0.000000 -0.000000 0.000000 32 H 0.000000 0.000013 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 34 O 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 35 C 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 36 H -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 40 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 41 H 0.000039 0.000020 -0.000007 -0.000000 -0.000000 -0.000000 42 H -0.000290 0.007131 0.007514 -0.000024 -0.000001 0.000054 19 20 21 22 23 24 1 C -0.000008 -0.000007 0.000006 -0.000000 -0.000371 -0.014159 2 O -0.000000 0.000000 0.000000 0.000000 0.000004 -0.000932 3 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.006350 4 O -0.000000 -0.000000 0.000000 0.000000 0.000001 -0.036257 5 C -0.000003 0.000002 -0.000000 -0.000000 -0.000110 0.345675 6 C 0.000226 0.000033 -0.000000 -0.000005 0.005691 -0.047608 7 H -0.000399 -0.000019 0.000045 0.000013 0.000126 0.006871 8 O 0.002968 0.000433 -0.000185 -0.000110 -0.040152 0.005064 9 C -0.025180 -0.010316 -0.006729 0.004475 0.370727 -0.000122 10 C 0.000302 -0.000754 0.002259 -0.000356 -0.057865 0.000009 11 C 0.000064 0.000016 0.000225 -0.000002 0.006164 -0.000078 12 O -0.000003 0.000000 -0.000001 -0.000000 -0.000046 -0.000001 13 H 0.000000 0.000000 -0.000000 0.000000 0.000005 0.000001 14 H 0.000013 0.000041 -0.000053 0.000003 0.000107 -0.000002 15 H -0.000143 0.000068 -0.000061 0.000008 -0.004313 -0.000005 16 O -0.004885 0.000200 0.010077 0.000146 0.002001 0.000000 17 H 0.000177 -0.000010 -0.000115 -0.000012 -0.000387 0.000000 18 O 0.245800 -0.037274 -0.035217 -0.034167 -0.041400 0.000003 19 C 4.885761 0.358879 0.368767 0.381622 -0.006653 0.000000 20 H 0.358879 0.619119 -0.045620 -0.031430 0.012440 -0.000000 21 H 0.368767 -0.045620 0.569208 -0.032884 -0.000553 -0.000000 22 H 0.381622 -0.031430 -0.032884 0.555426 0.000001 0.000000 23 H -0.006653 0.012440 -0.000553 0.000001 0.618601 -0.000005 24 H 0.000000 -0.000000 -0.000000 0.000000 -0.000005 0.632655 25 H -0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.039294 26 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000376 27 C -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000012 28 C -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 29 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 30 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000001 31 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000076 32 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000023 33 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 34 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 35 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000004 41 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.012842 42 H 0.000002 -0.000000 0.000000 0.000000 -0.000126 0.007894 25 26 27 28 29 30 1 C 0.005081 0.005831 -0.000039 0.000002 0.000000 -0.000002 2 O -0.000327 -0.037976 0.000160 -0.000104 0.000008 0.000177 3 C 0.004191 0.363277 -0.036968 0.006774 0.000268 0.005821 4 O -0.030873 -0.038426 0.000587 -0.000099 0.000006 0.000256 5 C 0.373436 0.005525 -0.000080 0.000003 -0.000000 -0.000001 6 C -0.031187 -0.000281 -0.000003 0.000000 -0.000000 0.000002 7 H -0.006621 -0.000164 0.000001 -0.000000 0.000000 0.000002 8 O 0.002457 -0.000002 0.000000 0.000000 -0.000000 0.000000 9 C -0.000060 0.000000 0.000000 -0.000000 0.000000 0.000000 10 C 0.000015 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 C -0.000111 -0.000193 0.000001 -0.000000 0.000000 0.000000 12 O 0.000000 -0.000001 -0.000000 0.000000 0.000000 -0.000000 13 H 0.000000 0.000018 0.000001 -0.000000 -0.000000 -0.000000 14 H 0.000006 -0.000013 -0.000000 0.000000 0.000000 0.000000 15 H 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 16 O -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 O 0.000009 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 19 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 22 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 23 H 0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000000 24 H -0.039294 -0.000376 -0.000012 0.000000 -0.000000 0.000001 25 H 0.558021 -0.000086 0.000003 -0.000000 0.000000 -0.000000 26 C -0.000086 4.720350 0.552679 -0.023026 -0.031494 -0.027649 27 C 0.000003 0.552679 4.985925 0.468043 -0.001581 -0.042973 28 C -0.000000 -0.023026 0.468043 5.120033 0.475516 -0.064055 29 C 0.000000 -0.031494 -0.001581 0.475516 4.503676 0.532932 30 C -0.000000 -0.027649 -0.042973 -0.064055 0.532932 5.005488 31 C -0.000030 0.500155 -0.045455 -0.043942 -0.017327 0.508656 32 H -0.000001 -0.045417 0.006207 0.000274 0.004217 -0.041919 33 H 0.000000 0.003794 0.000246 0.007356 -0.037012 0.345278 34 O -0.000000 0.000136 0.004037 -0.061925 0.282091 -0.054081 35 C 0.000000 -0.000007 0.000325 -0.006677 -0.043073 0.004238 36 H -0.000000 -0.000002 -0.000164 0.004809 -0.004514 0.000027 37 H 0.000000 -0.000002 -0.000168 0.004832 -0.004489 0.000037 38 H 0.000000 -0.000000 0.000002 0.000226 0.003216 -0.000112 39 H 0.000000 0.003346 -0.036692 0.352625 -0.045403 0.004393 40 H 0.000000 -0.038590 0.348496 -0.041401 0.002962 0.000510 41 H -0.000293 -0.055439 -0.007739 0.000195 -0.000033 -0.000064 42 H -0.000124 -0.000305 -0.000029 0.000000 -0.000000 0.000000 31 32 33 34 35 36 1 C -0.000195 -0.000283 -0.000000 0.000000 -0.000000 -0.000000 2 O 0.001504 0.003004 -0.000000 -0.000000 -0.000000 0.000000 3 C -0.045098 -0.007219 -0.000149 0.000000 -0.000000 0.000000 4 O 0.001328 0.004995 -0.000000 -0.000000 -0.000000 -0.000000 5 C -0.000105 -0.000346 -0.000000 0.000000 -0.000000 0.000000 6 C -0.000031 0.000082 -0.000000 -0.000000 0.000000 0.000000 7 H 0.000048 0.000331 -0.000000 -0.000000 0.000000 -0.000000 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 9 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 10 C 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000000 11 C -0.000015 0.000001 0.000000 -0.000000 -0.000000 0.000000 12 O 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 13 H 0.000006 0.000000 0.000000 0.000000 0.000000 -0.000000 14 H 0.000006 0.000013 -0.000000 -0.000000 0.000000 0.000000 15 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 16 O -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 O 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 H -0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 23 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 24 H 0.000076 0.000023 -0.000000 -0.000000 0.000000 0.000000 25 H -0.000030 -0.000001 0.000000 -0.000000 0.000000 -0.000000 26 C 0.500155 -0.045417 0.003794 0.000136 -0.000007 -0.000002 27 C -0.045455 0.006207 0.000246 0.004037 0.000325 -0.000164 28 C -0.043942 0.000274 0.007356 -0.061925 -0.006677 0.004809 29 C -0.017327 0.004217 -0.037012 0.282091 -0.043073 -0.004514 30 C 0.508656 -0.041919 0.345278 -0.054081 0.004238 0.000027 31 C 4.956234 0.357196 -0.039659 0.003071 -0.000124 0.000000 32 H 0.357196 0.578484 -0.005895 -0.000056 0.000003 -0.000000 33 H -0.039659 -0.005895 0.585718 0.000066 -0.000217 0.000029 34 O 0.003071 -0.000056 0.000066 8.195461 0.248195 -0.035372 35 C -0.000124 0.000003 -0.000217 0.248195 4.894672 0.362678 36 H 0.000000 -0.000000 0.000029 -0.035372 0.362678 0.599538 37 H -0.000001 -0.000000 0.000030 -0.035306 0.362908 -0.049397 38 H 0.000004 -0.000000 -0.000030 -0.033479 0.386504 -0.031801 39 H 0.000753 0.000016 -0.000163 -0.007830 0.006222 0.001797 40 H 0.006330 -0.000184 0.000017 -0.000050 -0.000007 0.000002 41 H 0.009204 0.000418 0.000002 -0.000000 0.000000 -0.000000 42 H 0.000079 0.000018 -0.000000 -0.000000 0.000000 -0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000000 -0.000016 -0.012502 0.336650 2 O -0.000000 0.000000 0.000000 0.000091 -0.057054 -0.044213 3 C 0.000000 -0.000000 -0.000157 -0.010434 0.355763 -0.006238 4 O 0.000000 0.000000 0.000000 0.000073 -0.056784 -0.001756 5 C -0.000000 -0.000000 -0.000000 -0.000015 -0.009212 -0.009861 6 C -0.000000 0.000000 0.000000 -0.000001 -0.001864 -0.056796 7 H -0.000000 0.000000 0.000000 0.000000 0.000459 0.007224 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000058 0.004970 9 C 0.000000 0.000000 0.000000 -0.000000 0.000001 -0.000696 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000030 -0.003623 11 C -0.000000 0.000000 0.000000 0.000000 0.000019 -0.046710 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000015 0.000888 13 H 0.000000 0.000000 -0.000000 0.000000 0.000039 -0.000290 14 H -0.000000 0.000000 0.000000 -0.000000 0.000020 0.007131 15 H -0.000000 0.000000 0.000000 0.000000 -0.000007 0.007514 16 O 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000024 17 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000001 18 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000054 19 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000002 20 H 0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000126 24 H -0.000000 0.000000 0.000000 0.000004 0.012842 0.007894 25 H 0.000000 0.000000 0.000000 0.000000 -0.000293 -0.000124 26 C -0.000002 -0.000000 0.003346 -0.038590 -0.055439 -0.000305 27 C -0.000168 0.000002 -0.036692 0.348496 -0.007739 -0.000029 28 C 0.004832 0.000226 0.352625 -0.041401 0.000195 0.000000 29 C -0.004489 0.003216 -0.045403 0.002962 -0.000033 -0.000000 30 C 0.000037 -0.000112 0.004393 0.000510 -0.000064 0.000000 31 C -0.000001 0.000004 0.000753 0.006330 0.009204 0.000079 32 H -0.000000 -0.000000 0.000016 -0.000184 0.000418 0.000018 33 H 0.000030 -0.000030 -0.000163 0.000017 0.000002 -0.000000 34 O -0.035306 -0.033479 -0.007830 -0.000050 -0.000000 -0.000000 35 C 0.362908 0.386504 0.006222 -0.000007 0.000000 0.000000 36 H -0.049397 -0.031801 0.001797 0.000002 -0.000000 -0.000000 37 H 0.598133 -0.031633 0.001808 0.000002 0.000000 0.000000 38 H -0.031633 0.536175 -0.000107 -0.000000 -0.000000 0.000000 39 H 0.001808 -0.000107 0.592810 -0.005340 -0.000003 0.000000 40 H 0.000002 -0.000000 -0.005340 0.599375 0.008007 0.000002 41 H 0.000000 -0.000000 -0.000003 0.008007 0.689372 0.014897 42 H 0.000000 0.000000 0.000000 0.000002 0.014897 0.660687 Mulliken charges: 1 1 C 0.112398 2 O -0.522399 3 C 0.281640 4 O -0.481286 5 C -0.063493 6 C 0.119815 7 H 0.163082 8 O -0.506019 9 C 0.330972 10 C 0.141071 11 C 0.075615 12 O -0.657484 13 H 0.411454 14 H 0.148128 15 H 0.127221 16 O -0.648791 17 H 0.413040 18 O -0.473648 19 C -0.207306 20 H 0.134200 21 H 0.170832 22 H 0.157274 23 H 0.136112 24 H 0.134084 25 H 0.165784 26 C 0.144337 27 C -0.194808 28 C -0.199461 29 C 0.380034 30 C -0.176963 31 C -0.152669 32 H 0.146037 33 H 0.140590 34 O -0.504958 35 C -0.215640 36 H 0.152369 37 H 0.153247 38 H 0.171037 39 H 0.131923 40 H 0.130165 41 H 0.109682 42 H 0.122781 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235179 2 O -0.522399 3 C 0.391322 4 O -0.481286 5 C 0.236374 6 C 0.282897 8 O -0.506019 9 C 0.467084 10 C 0.268292 11 C 0.223743 12 O -0.246029 16 O -0.235750 18 O -0.473648 19 C 0.255000 26 C 0.144337 27 C -0.064643 28 C -0.067538 29 C 0.380034 30 C -0.036373 31 C -0.006633 34 O -0.504958 35 C 0.261013 APT charges: 1 1 C 0.426184 2 O -0.915460 3 C 1.177776 4 O -0.832714 5 C 0.527889 6 C 0.386050 7 H -0.024964 8 O -0.815641 9 C 0.946622 10 C 0.400456 11 C 0.376216 12 O -0.625628 13 H 0.271752 14 H -0.043711 15 H -0.080995 16 O -0.636842 17 H 0.288471 18 O -0.838394 19 C 0.581936 20 H -0.072686 21 H -0.028083 22 H -0.027652 23 H -0.077080 24 H -0.066084 25 H -0.041442 26 C -0.200334 27 C 0.087693 28 C -0.198626 29 C 0.677802 30 C -0.159497 31 C 0.072046 32 H 0.046936 33 H 0.035558 34 O -0.953673 35 C 0.574001 36 H -0.047409 37 H -0.046887 38 H -0.015906 39 H 0.030923 40 H 0.021363 41 H -0.109163 42 H -0.070805 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.355379 2 O -0.915460 3 C 1.068613 4 O -0.832714 5 C 0.420363 6 C 0.361087 8 O -0.815641 9 C 0.869542 10 C 0.319461 11 C 0.332505 12 O -0.353876 16 O -0.348371 18 O -0.838394 19 C 0.453514 26 C -0.200334 27 C 0.109056 28 C -0.167702 29 C 0.677802 30 C -0.123939 31 C 0.118982 34 O -0.953673 35 C 0.463799 Electronic spatial extent (au): = 9992.7536 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7068 Y= 0.9876 Z= -1.1241 Tot= 2.2698 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.9021 YY= -129.6486 ZZ= -123.2740 XY= -7.2403 XZ= 8.4977 YZ= -0.2102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.3728 YY= -9.3737 ZZ= -2.9991 XY= -7.2403 XZ= 8.4977 YZ= -0.2102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -112.4502 YYY= 22.5350 ZZZ= 6.5497 XYY= 16.4032 XXY= 20.4947 XXZ= -15.0324 XZZ= 16.4997 YZZ= -1.6323 YYZ= 6.5365 XYZ= 2.5738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9163.8232 YYYY= -1063.6768 ZZZZ= -756.1184 XXXY= -323.7380 XXXZ= 297.4795 YYYX= 38.7611 YYYZ= 15.2147 ZZZX= 29.4315 ZZZY= -9.4224 XXYY= -2026.7003 XXZZ= -1900.5841 YYZZ= -332.0547 XXYZ= -40.1336 YYXZ= 9.8364 ZZXY= 4.7186 N-N= 1.906395424034D+03 E-N=-6.406405167714D+03 KE= 1.100355595960D+03 Exact polarizability: 251.202 -15.512 130.072 0.172 -4.694 156.554 Approx polarizability: 301.355 -22.564 188.124 -7.819 -10.190 262.988 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 --- -3.2390 -2.3085 -0.0014 0.0006 0.0008 1.8521 Low frequencies --- 16.6135 31.8415 42.5793 Diagonal vibrational polarizability: 64.8349771 112.1733292 50.0780626 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 -- 16.6066 31.8365 42.5753 Red. masses -- 3.5697 5.0106 5.1804 Frc consts -- 0.0006 0.0030 0.0055 IR Inten -- 0.4602 0.1516 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 -0.01 -0.09 -0.03 -0.03 0.01 2 8 0.01 0.04 0.00 -0.00 -0.00 -0.13 -0.04 -0.09 -0.00 3 6 -0.00 0.06 -0.01 -0.00 -0.01 -0.12 0.00 -0.11 -0.02 4 8 -0.02 0.05 -0.03 0.01 -0.01 -0.13 0.05 -0.10 -0.02 5 6 -0.02 0.03 -0.04 0.02 -0.00 -0.10 0.05 -0.05 -0.04 6 6 -0.01 0.01 -0.02 -0.01 -0.00 -0.06 0.03 -0.03 -0.03 7 1 -0.01 -0.01 -0.02 -0.08 0.00 -0.06 0.04 -0.06 -0.03 8 8 -0.01 0.00 -0.02 0.02 -0.01 0.03 0.03 0.04 -0.05 9 6 -0.00 -0.02 -0.01 -0.02 -0.01 0.09 0.00 0.06 -0.03 10 6 0.02 -0.01 0.02 0.01 -0.01 0.03 -0.06 0.06 0.05 11 6 0.02 0.00 0.02 -0.02 0.00 -0.07 -0.08 -0.02 0.06 12 8 0.04 0.01 0.04 0.02 -0.01 -0.12 -0.14 -0.01 0.13 13 1 0.04 0.02 0.04 0.01 0.01 -0.16 -0.15 -0.08 0.12 14 1 0.02 -0.02 0.02 -0.08 0.03 -0.07 -0.07 -0.08 0.06 15 1 0.02 0.01 0.02 0.08 -0.04 0.03 -0.07 0.12 0.05 16 8 0.03 -0.03 0.04 -0.03 -0.00 0.07 -0.10 0.07 0.10 17 1 0.04 -0.03 0.05 -0.02 -0.00 0.03 -0.14 0.06 0.14 18 8 -0.00 -0.05 -0.01 -0.14 0.02 0.09 0.04 -0.01 -0.04 19 6 -0.00 -0.08 -0.01 -0.20 0.05 0.21 0.04 0.02 -0.06 20 1 -0.02 -0.09 -0.02 -0.14 0.06 0.29 0.07 0.08 -0.11 21 1 0.01 -0.09 0.01 -0.21 0.06 0.24 -0.00 0.04 -0.02 22 1 -0.01 -0.10 -0.01 -0.29 0.06 0.20 0.08 -0.04 -0.07 23 1 -0.00 -0.03 -0.01 0.01 -0.02 0.18 0.00 0.12 -0.06 24 1 -0.03 0.05 -0.04 0.05 0.01 -0.10 0.04 -0.03 -0.04 25 1 -0.04 0.02 -0.05 0.01 -0.00 -0.11 0.09 -0.05 -0.06 26 6 0.00 0.06 -0.00 0.01 -0.01 -0.07 -0.00 -0.13 -0.02 27 6 -0.05 -0.13 -0.02 -0.03 -0.02 -0.03 -0.01 -0.20 -0.04 28 6 -0.05 -0.16 -0.02 -0.01 -0.01 0.04 0.00 -0.12 -0.03 29 6 -0.00 0.01 0.01 0.06 -0.00 0.06 0.04 0.05 -0.01 30 6 0.04 0.21 0.03 0.11 0.00 0.01 0.04 0.10 0.01 31 6 0.05 0.23 0.02 0.08 -0.00 -0.06 0.03 0.02 -0.00 32 1 0.08 0.38 0.04 0.12 0.00 -0.10 0.04 0.08 0.01 33 1 0.08 0.34 0.05 0.16 0.01 0.02 0.07 0.23 0.02 34 8 -0.00 0.00 0.01 0.09 0.01 0.12 0.06 0.18 0.01 35 6 -0.05 -0.20 -0.01 0.05 0.02 0.18 0.08 0.22 0.01 36 1 -0.14 -0.26 -0.16 0.04 0.01 0.16 0.16 0.15 -0.09 37 1 -0.01 -0.33 0.10 0.00 0.02 0.19 -0.03 0.17 0.08 38 1 -0.05 -0.18 -0.00 0.09 0.03 0.23 0.11 0.37 0.03 39 1 -0.09 -0.30 -0.04 -0.04 -0.02 0.08 -0.01 -0.18 -0.04 40 1 -0.08 -0.26 -0.05 -0.08 -0.03 -0.04 -0.03 -0.32 -0.05 41 1 -0.00 0.07 -0.01 -0.02 -0.00 -0.12 0.01 -0.11 -0.02 42 1 0.01 0.04 0.00 0.05 -0.02 -0.09 -0.01 0.00 0.01 4 5 6 A A A Frequencies -- 67.0434 91.2472 95.7228 Red. masses -- 2.6871 3.7045 4.9789 Frc consts -- 0.0071 0.0182 0.0269 IR Inten -- 3.3981 3.3460 0.3826 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.01 0.04 0.03 -0.00 -0.01 0.05 2 8 0.01 -0.02 0.05 0.02 0.03 0.08 -0.03 0.02 -0.05 3 6 0.00 0.02 0.01 0.01 0.05 0.05 -0.02 0.06 -0.12 4 8 -0.01 -0.00 -0.05 0.01 0.03 -0.00 -0.07 0.04 -0.13 5 6 -0.02 -0.00 -0.06 -0.00 0.05 -0.04 -0.03 0.01 0.02 6 6 -0.00 -0.04 -0.02 0.01 0.02 -0.02 -0.06 -0.01 0.11 7 1 -0.01 -0.07 -0.02 0.01 -0.01 -0.03 -0.14 0.00 0.11 8 8 -0.00 -0.03 -0.03 0.00 0.01 -0.03 -0.04 -0.07 0.19 9 6 0.01 -0.05 -0.02 0.00 -0.00 -0.01 -0.01 -0.03 0.07 10 6 0.01 -0.05 -0.02 0.03 -0.01 -0.04 -0.02 -0.05 0.02 11 6 0.03 -0.04 0.04 0.05 0.03 -0.00 -0.00 -0.02 0.06 12 8 0.02 -0.03 0.10 0.08 0.03 -0.01 -0.00 -0.02 0.09 13 1 0.03 -0.03 0.13 0.10 0.08 0.04 -0.01 -0.03 0.06 14 1 0.06 -0.08 0.04 0.08 0.04 -0.00 0.02 -0.04 0.06 15 1 -0.04 -0.06 -0.02 0.01 -0.04 -0.04 -0.08 -0.10 0.01 16 8 0.03 -0.03 -0.07 0.07 -0.02 -0.09 0.01 -0.02 -0.08 17 1 -0.00 -0.04 -0.04 0.09 -0.01 -0.08 -0.01 -0.02 -0.09 18 8 0.01 -0.09 -0.03 -0.06 0.02 -0.00 0.12 0.07 0.08 19 6 -0.05 0.28 0.04 -0.09 -0.04 0.05 0.21 0.06 -0.08 20 1 0.22 0.59 -0.02 -0.10 -0.09 0.12 0.09 -0.07 -0.07 21 1 -0.39 0.43 0.18 -0.02 -0.06 0.04 0.28 0.01 -0.28 22 1 -0.00 0.10 -0.00 -0.15 0.01 0.06 0.32 0.23 -0.03 23 1 0.01 -0.05 -0.03 0.02 -0.03 0.03 -0.04 -0.05 0.01 24 1 -0.02 0.04 -0.06 -0.02 0.09 -0.05 0.10 0.01 0.03 25 1 -0.03 -0.02 -0.10 0.01 0.03 -0.09 -0.10 0.01 0.04 26 6 0.00 0.02 0.01 -0.00 0.00 0.05 -0.03 0.05 -0.12 27 6 0.00 0.02 0.01 -0.02 -0.12 0.02 -0.07 -0.00 -0.09 28 6 0.00 0.01 0.00 -0.04 -0.18 -0.02 -0.07 -0.05 -0.04 29 6 -0.00 0.01 -0.00 -0.05 -0.12 -0.01 -0.01 -0.05 -0.02 30 6 -0.01 0.02 0.00 -0.04 -0.04 0.02 0.04 -0.01 -0.06 31 6 -0.00 0.02 0.01 -0.02 0.03 0.05 0.03 0.04 -0.11 32 1 -0.00 0.02 0.01 -0.01 0.12 0.07 0.07 0.07 -0.14 33 1 -0.01 0.02 0.00 -0.05 -0.00 0.02 0.09 -0.01 -0.05 34 8 -0.01 0.01 -0.01 -0.06 -0.14 -0.04 0.02 -0.09 0.04 35 6 -0.01 -0.01 -0.01 0.04 0.24 -0.00 -0.00 0.08 0.14 36 1 -0.02 -0.01 -0.02 0.30 0.25 0.11 0.06 0.09 0.19 37 1 0.01 -0.02 -0.01 -0.16 0.38 -0.10 -0.13 0.15 0.09 38 1 -0.01 -0.02 -0.02 0.06 0.39 0.00 0.05 0.11 0.20 39 1 0.00 0.01 -0.00 -0.04 -0.27 -0.04 -0.11 -0.08 -0.01 40 1 0.01 0.02 0.01 -0.01 -0.16 0.01 -0.12 -0.00 -0.10 41 1 0.01 0.06 0.01 0.01 0.09 0.06 0.02 0.10 -0.11 42 1 -0.01 0.02 0.03 -0.04 0.07 0.03 0.06 -0.04 0.05 7 8 9 A A A Frequencies -- 98.8372 138.1453 153.6767 Red. masses -- 3.6533 5.6469 4.3951 Frc consts -- 0.0210 0.0635 0.0612 IR Inten -- 2.7024 2.5280 0.2540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.07 0.01 0.01 -0.09 -0.02 0.09 -0.01 2 8 -0.01 0.06 -0.11 -0.01 0.07 -0.20 -0.05 0.04 -0.02 3 6 -0.02 0.01 -0.02 0.01 -0.04 -0.04 -0.02 -0.02 -0.01 4 8 -0.01 0.04 0.10 0.01 0.04 0.23 0.02 0.00 0.01 5 6 -0.02 0.00 0.10 -0.03 -0.06 0.20 0.02 0.05 0.03 6 6 -0.01 0.04 0.00 -0.00 0.03 -0.01 -0.01 0.08 0.01 7 1 0.02 0.10 0.01 0.07 0.14 0.00 -0.03 0.11 0.01 8 8 -0.02 0.02 -0.03 -0.02 0.00 -0.06 -0.02 0.03 0.02 9 6 0.01 -0.03 -0.01 -0.02 -0.00 -0.06 0.01 -0.01 0.02 10 6 0.03 0.00 0.07 -0.01 0.00 -0.06 0.03 -0.02 -0.01 11 6 -0.01 0.02 -0.05 0.01 -0.04 0.03 0.04 0.05 0.01 12 8 0.06 0.01 -0.12 -0.02 0.04 0.30 0.19 0.10 0.04 13 1 0.05 0.05 -0.18 -0.03 -0.05 0.31 0.25 0.27 0.15 14 1 -0.09 0.05 -0.05 0.04 -0.23 0.02 0.03 0.04 0.01 15 1 0.12 0.08 0.08 -0.06 0.00 -0.06 0.00 -0.06 -0.01 16 8 -0.03 -0.03 0.22 0.02 -0.00 -0.11 0.08 -0.03 -0.07 17 1 0.02 -0.02 0.16 -0.05 -0.02 0.04 0.09 -0.02 -0.07 18 8 0.08 -0.15 -0.03 -0.09 0.01 -0.05 0.01 -0.02 0.02 19 6 0.08 0.07 -0.05 -0.13 -0.02 0.03 0.01 -0.03 0.02 20 1 0.27 0.39 -0.26 -0.13 -0.08 0.12 0.06 0.09 -0.09 21 1 -0.21 0.20 0.20 -0.07 -0.05 0.00 -0.05 0.01 0.17 22 1 0.19 -0.25 -0.12 -0.21 0.04 0.03 0.04 -0.20 -0.02 23 1 -0.01 -0.01 -0.07 -0.01 -0.02 -0.02 0.00 -0.03 0.01 24 1 -0.04 -0.09 0.10 -0.10 -0.24 0.19 0.03 0.03 0.03 25 1 -0.02 0.03 0.17 -0.01 0.00 0.36 0.07 0.06 0.05 26 6 -0.02 0.02 -0.02 0.02 0.02 -0.07 -0.05 -0.10 -0.03 27 6 -0.03 -0.02 -0.01 0.01 0.03 -0.05 -0.06 -0.11 -0.03 28 6 -0.04 -0.05 -0.01 0.02 0.02 -0.03 -0.05 -0.08 -0.02 29 6 -0.03 -0.05 -0.01 0.04 -0.02 -0.03 -0.03 0.00 -0.00 30 6 -0.01 -0.02 -0.01 0.06 0.00 -0.04 -0.06 -0.13 -0.03 31 6 -0.01 0.02 -0.01 0.05 0.03 -0.06 -0.07 -0.18 -0.05 32 1 0.00 0.04 -0.02 0.07 0.03 -0.08 -0.08 -0.25 -0.06 33 1 -0.01 -0.02 -0.01 0.07 -0.01 -0.04 -0.05 -0.14 -0.03 34 8 -0.03 -0.08 0.00 0.05 -0.08 0.00 0.03 0.24 0.05 35 6 -0.00 0.08 0.04 0.04 0.00 0.05 -0.06 -0.05 0.03 36 1 0.08 0.10 0.11 0.05 0.04 0.13 -0.15 -0.19 -0.27 37 1 -0.09 0.15 -0.02 0.01 0.07 -0.01 -0.09 -0.28 0.28 38 1 0.01 0.11 0.06 0.05 -0.04 0.08 -0.01 0.11 0.08 39 1 -0.05 -0.07 -0.01 0.00 0.01 -0.01 -0.05 -0.05 -0.01 40 1 -0.04 -0.02 -0.02 -0.00 0.03 -0.06 -0.07 -0.11 -0.03 41 1 -0.03 -0.09 -0.02 0.03 -0.25 -0.05 -0.01 -0.03 -0.01 42 1 0.04 -0.02 -0.07 0.11 -0.00 -0.09 -0.01 0.09 -0.01 10 11 12 A A A Frequencies -- 159.6230 187.0578 203.8991 Red. masses -- 1.4283 4.1031 4.2680 Frc consts -- 0.0214 0.0846 0.1045 IR Inten -- 1.6985 2.7721 2.0182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 -0.03 0.01 0.15 -0.07 0.06 -0.02 2 8 0.00 0.01 -0.04 -0.01 -0.01 0.20 -0.06 0.05 -0.03 3 6 -0.01 -0.01 0.00 0.04 0.05 0.02 -0.03 0.02 -0.01 4 8 0.01 -0.00 0.01 -0.04 0.03 0.02 -0.06 0.02 -0.03 5 6 -0.00 0.00 -0.03 -0.02 -0.01 0.13 -0.06 0.04 -0.01 6 6 0.00 0.00 -0.04 -0.01 0.01 0.09 -0.11 0.05 0.01 7 1 -0.01 0.01 -0.04 0.12 -0.02 0.09 -0.16 0.07 0.01 8 8 0.01 -0.01 -0.02 -0.07 0.04 -0.08 -0.12 -0.02 0.07 9 6 0.01 -0.02 -0.00 -0.04 -0.01 -0.07 -0.10 -0.03 0.02 10 6 0.02 -0.01 0.01 -0.02 0.02 0.02 -0.07 -0.03 0.01 11 6 0.01 -0.02 -0.01 -0.01 0.05 0.05 -0.06 0.04 0.00 12 8 0.06 0.00 0.02 -0.04 -0.00 -0.10 0.03 0.06 0.00 13 1 0.07 0.04 0.05 -0.05 -0.00 -0.12 0.07 0.17 0.06 14 1 -0.01 -0.05 -0.02 0.03 0.17 0.05 -0.08 0.04 0.00 15 1 0.06 0.02 0.02 -0.04 0.08 0.02 -0.08 -0.05 0.01 16 8 -0.01 -0.02 0.07 0.03 -0.04 0.05 -0.05 -0.05 -0.01 17 1 -0.03 -0.02 0.10 0.14 -0.01 -0.01 -0.02 -0.04 -0.02 18 8 0.00 -0.01 -0.00 -0.06 -0.09 -0.08 -0.04 -0.02 0.02 19 6 0.02 0.09 -0.03 -0.08 0.04 -0.05 0.01 0.02 -0.08 20 1 -0.10 -0.26 0.34 -0.10 -0.15 0.21 -0.01 0.05 -0.16 21 1 0.17 -0.01 -0.52 -0.03 -0.00 -0.35 -0.04 0.03 -0.11 22 1 -0.04 0.64 0.10 -0.14 0.39 0.03 0.11 -0.00 -0.07 23 1 0.01 -0.03 -0.00 -0.05 -0.00 -0.08 -0.12 -0.05 -0.01 24 1 -0.04 0.01 -0.03 0.05 -0.08 0.13 -0.04 0.04 -0.01 25 1 0.01 -0.00 -0.04 -0.05 0.01 0.20 -0.04 0.04 -0.01 26 6 -0.01 -0.01 0.02 0.02 0.02 -0.09 0.03 -0.01 0.05 27 6 -0.01 -0.01 0.02 0.02 -0.00 -0.10 0.05 -0.02 0.05 28 6 -0.01 -0.01 0.01 0.02 -0.03 -0.07 0.08 -0.04 0.07 29 6 -0.02 0.00 0.01 0.06 -0.02 -0.06 0.11 -0.04 0.07 30 6 -0.02 -0.01 0.01 0.06 -0.04 -0.08 0.10 -0.05 0.08 31 6 -0.02 -0.01 0.02 0.05 -0.03 -0.09 0.09 -0.04 0.05 32 1 -0.03 -0.02 0.03 0.07 -0.03 -0.12 0.12 -0.04 0.02 33 1 -0.03 -0.01 0.01 0.07 -0.06 -0.08 0.10 -0.05 0.08 34 8 -0.02 0.02 -0.00 0.11 0.03 0.01 0.09 -0.00 -0.02 35 6 -0.02 0.00 -0.02 0.04 -0.03 0.09 0.23 -0.02 -0.21 36 1 -0.01 -0.01 -0.03 0.00 -0.07 -0.02 0.35 -0.06 -0.24 37 1 -0.01 -0.01 -0.00 -0.05 -0.09 0.17 0.33 -0.06 -0.19 38 1 -0.02 0.02 -0.03 0.10 0.05 0.16 0.13 0.05 -0.36 39 1 -0.00 -0.00 0.01 -0.01 -0.03 -0.05 0.07 -0.04 0.08 40 1 -0.00 -0.01 0.02 0.01 0.01 -0.10 0.06 -0.02 0.05 41 1 -0.04 -0.03 0.00 0.17 0.12 0.04 -0.05 0.03 -0.01 42 1 0.01 0.01 -0.04 -0.08 0.01 0.15 -0.05 0.05 -0.02 13 14 15 A A A Frequencies -- 216.4276 240.6163 250.0630 Red. masses -- 2.6928 4.5538 1.9457 Frc consts -- 0.0743 0.1553 0.0717 IR Inten -- 14.3507 4.9249 4.7756 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.01 0.01 0.01 -0.01 -0.01 -0.03 -0.03 2 8 -0.06 -0.08 0.06 -0.00 -0.04 0.01 0.02 -0.04 0.06 3 6 -0.01 -0.09 0.00 -0.00 -0.05 -0.00 0.01 0.01 0.02 4 8 0.00 -0.10 -0.02 -0.01 -0.06 -0.03 -0.04 -0.02 -0.02 5 6 0.03 -0.02 0.02 0.00 -0.02 0.01 -0.02 -0.04 0.03 6 6 -0.01 0.04 -0.00 -0.02 0.00 0.01 -0.00 -0.02 -0.01 7 1 -0.00 0.05 0.00 -0.04 0.03 0.01 -0.00 0.01 -0.01 8 8 -0.02 0.03 -0.01 -0.03 -0.03 0.03 0.00 -0.03 0.00 9 6 -0.01 -0.00 0.01 -0.05 0.03 -0.07 0.00 0.00 -0.03 10 6 -0.02 -0.01 0.01 0.03 0.03 -0.05 0.01 -0.01 -0.05 11 6 -0.02 0.03 0.00 0.02 0.04 -0.02 0.02 -0.04 -0.05 12 8 0.17 0.07 -0.02 -0.03 0.05 0.03 0.09 -0.00 0.01 13 1 0.29 0.36 0.24 -0.03 -0.00 0.05 0.20 0.17 0.28 14 1 -0.03 0.05 0.00 0.06 0.01 -0.02 0.04 -0.08 -0.05 15 1 -0.04 -0.04 0.01 0.08 0.19 -0.03 0.06 0.04 -0.04 16 8 -0.06 0.04 -0.03 0.18 -0.25 0.16 -0.10 0.02 0.06 17 1 -0.15 0.01 -0.02 0.48 -0.12 0.18 -0.24 -0.02 0.20 18 8 -0.00 -0.04 0.01 -0.06 0.26 -0.05 -0.02 0.11 -0.02 19 6 0.00 -0.01 -0.01 -0.04 0.08 -0.08 -0.02 0.01 -0.02 20 1 0.00 -0.02 -0.00 -0.09 0.14 -0.25 -0.04 0.05 -0.12 21 1 -0.01 -0.01 -0.04 0.01 0.07 0.10 0.00 0.01 0.09 22 1 0.02 0.01 -0.00 -0.00 -0.14 -0.13 -0.00 -0.12 -0.06 23 1 -0.01 0.00 0.01 -0.04 -0.01 -0.04 0.00 -0.03 -0.00 24 1 0.06 -0.05 0.02 0.03 -0.03 0.01 0.00 -0.11 0.03 25 1 0.10 0.01 0.05 0.03 -0.01 0.03 -0.04 -0.03 0.09 26 6 -0.01 -0.07 -0.03 -0.01 -0.05 -0.00 0.01 0.05 0.00 27 6 0.00 -0.01 -0.03 -0.01 -0.04 -0.00 0.02 0.06 -0.00 28 6 0.02 0.08 -0.01 0.00 0.01 0.00 0.01 0.01 -0.01 29 6 0.02 0.05 -0.02 -0.00 0.02 0.00 0.00 -0.02 -0.02 30 6 0.03 0.10 -0.01 -0.00 0.03 0.00 0.00 -0.01 -0.01 31 6 0.01 0.04 -0.02 -0.01 -0.01 0.00 0.01 0.02 -0.00 32 1 0.01 0.06 -0.01 -0.01 -0.01 0.01 0.01 0.02 -0.00 33 1 0.03 0.15 -0.00 -0.00 0.05 0.01 -0.01 -0.02 -0.01 34 8 -0.00 -0.09 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 -0.01 35 6 -0.01 0.00 0.04 -0.02 0.01 0.01 -0.00 -0.01 0.02 36 1 -0.15 0.21 0.38 -0.14 0.15 0.24 0.18 -0.21 -0.31 37 1 0.17 0.23 -0.23 0.16 0.15 -0.18 -0.29 -0.20 0.28 38 1 -0.07 -0.37 0.02 -0.08 -0.29 -0.02 0.11 0.43 0.10 39 1 0.02 0.12 -0.01 0.01 0.04 0.00 0.00 -0.03 -0.02 40 1 0.00 -0.02 -0.03 -0.01 -0.05 -0.00 0.03 0.07 0.00 41 1 0.03 -0.07 0.01 -0.00 -0.03 -0.00 0.03 0.05 0.02 42 1 -0.10 0.06 0.01 -0.01 0.00 -0.01 -0.07 -0.03 -0.03 16 17 18 A A A Frequencies -- 269.2880 272.2308 316.7485 Red. masses -- 2.5946 2.4098 3.7528 Frc consts -- 0.1109 0.1052 0.2218 IR Inten -- 5.1919 8.2202 1.4808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.00 -0.00 0.02 0.01 -0.01 -0.04 0.10 2 8 -0.03 0.00 -0.01 -0.03 -0.05 -0.04 -0.06 -0.02 0.02 3 6 0.01 -0.07 0.06 -0.02 -0.06 -0.06 -0.04 -0.05 -0.01 4 8 0.05 -0.03 0.14 0.00 -0.07 -0.10 0.00 0.01 0.17 5 6 -0.02 0.05 -0.14 0.07 -0.03 0.07 -0.06 0.03 -0.09 6 6 -0.03 0.01 -0.06 0.02 0.04 0.04 0.02 -0.07 -0.00 7 1 -0.11 -0.06 -0.07 0.06 0.07 0.04 0.05 -0.21 -0.01 8 8 -0.02 -0.01 0.03 0.00 0.04 -0.02 0.03 0.03 -0.05 9 6 -0.05 -0.01 0.05 0.01 0.02 -0.01 0.05 0.03 -0.03 10 6 -0.05 -0.01 0.04 0.00 0.03 0.03 0.02 0.00 0.02 11 6 -0.04 0.04 0.03 -0.02 0.05 0.03 0.02 -0.03 0.07 12 8 -0.02 0.03 -0.02 -0.03 0.05 0.01 0.07 -0.06 -0.04 13 1 -0.04 0.03 -0.08 -0.06 0.01 -0.08 0.09 0.02 -0.04 14 1 -0.07 0.06 0.03 -0.03 0.07 0.03 0.05 0.04 0.08 15 1 -0.07 -0.05 0.03 -0.03 0.02 0.02 -0.03 0.05 0.02 16 8 0.03 -0.06 -0.02 0.10 -0.03 -0.03 0.02 0.01 0.01 17 1 0.15 -0.02 -0.11 0.24 0.02 -0.13 0.03 0.01 -0.02 18 8 -0.02 -0.01 0.05 0.02 -0.06 -0.02 0.04 0.09 -0.02 19 6 0.03 0.01 -0.04 -0.01 -0.01 0.03 0.01 0.01 0.05 20 1 0.00 0.03 -0.10 0.02 -0.04 0.11 0.01 -0.00 0.06 21 1 -0.00 0.02 -0.08 -0.01 -0.01 -0.03 0.06 -0.01 0.11 22 1 0.12 0.01 -0.03 -0.05 0.08 0.04 -0.06 -0.03 0.03 23 1 -0.04 0.02 0.05 0.01 0.05 -0.03 0.05 0.02 -0.03 24 1 -0.20 0.27 -0.15 0.19 -0.14 0.08 -0.24 0.26 -0.10 25 1 0.09 -0.00 -0.36 0.07 0.02 0.20 -0.04 -0.05 -0.33 26 6 0.02 -0.03 0.02 -0.02 -0.03 -0.01 -0.08 -0.01 -0.13 27 6 0.07 0.02 -0.02 -0.03 0.05 0.03 -0.14 0.03 -0.07 28 6 0.06 0.05 -0.06 -0.01 0.07 0.06 -0.09 0.04 0.07 29 6 0.03 0.01 -0.07 -0.03 0.02 0.05 -0.01 0.01 0.09 30 6 0.01 0.04 -0.04 0.00 0.06 0.04 0.05 0.02 0.01 31 6 0.01 0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 -0.12 32 1 -0.01 0.01 0.03 -0.00 0.02 -0.00 0.06 -0.01 -0.20 33 1 -0.04 0.07 -0.05 0.04 0.08 0.05 0.16 0.01 0.04 34 8 0.04 -0.06 -0.04 -0.07 -0.08 0.00 -0.03 -0.04 0.07 35 6 -0.04 -0.01 0.09 -0.00 -0.00 -0.05 0.11 -0.01 -0.10 36 1 0.06 -0.15 -0.13 0.26 -0.21 -0.35 0.27 -0.07 -0.15 37 1 -0.34 -0.12 0.28 -0.27 -0.18 0.19 0.17 -0.06 -0.07 38 1 0.10 0.30 0.24 0.06 0.47 -0.04 0.03 0.11 -0.24 39 1 0.06 0.04 -0.08 -0.02 0.05 0.06 -0.13 0.06 0.13 40 1 0.12 0.02 -0.01 -0.05 0.07 0.03 -0.24 0.05 -0.09 41 1 0.01 -0.16 0.05 -0.04 -0.03 -0.06 0.07 -0.15 -0.01 42 1 -0.01 0.08 0.00 0.04 0.01 0.01 0.02 -0.02 0.11 19 20 21 A A A Frequencies -- 341.3397 353.4022 368.5855 Red. masses -- 3.8010 3.9463 1.5685 Frc consts -- 0.2609 0.2904 0.1256 IR Inten -- 5.6149 3.6081 81.6652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 -0.12 0.02 0.01 -0.12 0.03 -0.01 0.03 2 8 -0.03 -0.04 0.11 0.07 -0.10 0.10 0.02 0.01 -0.04 3 6 -0.03 0.01 0.05 0.02 -0.00 0.03 0.03 0.01 -0.02 4 8 -0.05 -0.01 0.03 -0.06 -0.04 0.04 0.06 0.02 0.02 5 6 -0.05 0.02 -0.01 -0.06 -0.10 0.02 0.05 0.02 -0.01 6 6 -0.03 0.08 -0.10 0.02 0.00 -0.17 0.04 -0.02 0.05 7 1 -0.10 0.18 -0.09 -0.00 0.07 -0.17 0.04 -0.05 0.04 8 8 0.01 -0.02 0.03 0.06 0.04 -0.06 0.03 -0.05 0.03 9 6 0.06 -0.02 -0.03 -0.03 0.01 0.15 -0.02 -0.01 -0.00 10 6 -0.00 -0.01 -0.07 0.04 0.02 0.06 -0.03 0.00 -0.00 11 6 -0.04 0.02 -0.12 0.01 0.03 -0.05 -0.02 0.03 -0.00 12 8 -0.13 0.06 0.01 -0.05 0.03 0.01 -0.08 0.01 -0.06 13 1 -0.03 0.08 0.37 -0.01 0.03 0.18 0.23 0.36 0.84 14 1 -0.03 -0.06 -0.13 -0.08 -0.03 -0.06 0.00 0.08 -0.00 15 1 0.08 -0.02 -0.07 0.11 -0.10 0.06 -0.03 -0.00 -0.00 16 8 0.00 -0.08 0.01 0.10 0.04 -0.02 -0.00 -0.03 -0.00 17 1 0.08 -0.05 0.02 0.18 0.06 -0.16 -0.02 -0.03 0.07 18 8 0.19 -0.02 -0.03 -0.09 -0.04 0.16 -0.02 -0.04 -0.01 19 6 0.08 -0.02 0.22 0.05 0.02 -0.10 -0.02 -0.00 -0.03 20 1 0.17 -0.08 0.45 -0.03 0.07 -0.29 -0.01 0.00 -0.02 21 1 0.14 -0.04 0.26 -0.03 0.04 -0.21 -0.04 0.00 -0.05 22 1 -0.19 0.06 0.21 0.33 -0.00 -0.07 0.00 0.01 -0.02 23 1 0.03 0.00 -0.13 0.01 0.04 0.25 -0.00 0.04 0.00 24 1 -0.11 -0.04 -0.01 -0.14 -0.32 0.01 0.05 0.11 -0.01 25 1 0.00 0.05 0.04 -0.04 -0.02 0.21 0.04 -0.00 -0.08 26 6 -0.03 0.01 -0.01 -0.01 0.09 -0.05 0.01 0.02 -0.02 27 6 -0.01 0.01 -0.03 -0.05 0.05 -0.03 -0.01 0.01 0.00 28 6 -0.01 0.00 -0.03 -0.05 -0.03 0.02 -0.01 -0.01 0.02 29 6 0.03 -0.00 -0.02 -0.02 -0.04 0.03 -0.02 -0.01 0.02 30 6 0.01 -0.00 -0.01 0.00 -0.05 -0.01 -0.00 -0.01 -0.00 31 6 0.00 0.00 -0.01 0.00 0.05 -0.05 0.00 0.02 -0.02 32 1 0.02 -0.00 -0.03 0.03 0.06 -0.08 0.01 0.02 -0.02 33 1 0.00 0.00 -0.01 0.04 -0.10 -0.01 0.03 -0.03 0.00 34 8 0.04 -0.01 0.01 -0.01 0.04 0.04 -0.03 0.02 0.01 35 6 0.05 -0.01 0.01 0.03 0.00 -0.03 -0.02 0.01 -0.01 36 1 0.05 -0.01 0.01 0.03 0.02 -0.00 -0.01 0.01 -0.01 37 1 0.06 -0.01 0.00 0.13 0.00 -0.06 0.01 0.01 -0.02 38 1 0.04 -0.01 -0.00 -0.02 -0.05 -0.10 -0.03 -0.00 -0.03 39 1 -0.02 -0.00 -0.01 -0.07 -0.04 0.04 -0.01 -0.01 0.02 40 1 0.00 0.01 -0.03 -0.10 0.06 -0.04 -0.04 0.02 -0.00 41 1 0.02 0.04 0.05 0.08 0.00 0.03 0.03 -0.02 -0.02 42 1 -0.23 0.11 -0.12 -0.10 0.12 -0.11 0.07 -0.05 0.03 22 23 24 A A A Frequencies -- 378.5417 388.1008 401.0051 Red. masses -- 3.7995 3.4688 2.5228 Frc consts -- 0.3208 0.3078 0.2390 IR Inten -- 20.2593 16.9907 26.1647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.06 -0.05 -0.02 0.00 -0.01 0.06 0.00 0.00 2 8 0.03 0.02 0.12 -0.03 0.07 0.04 0.05 -0.08 -0.01 3 6 0.06 0.04 0.02 -0.02 0.02 0.02 0.00 -0.07 0.01 4 8 0.15 0.07 0.02 0.00 0.03 -0.01 -0.05 -0.09 0.03 5 6 0.14 0.07 0.02 -0.01 0.03 -0.00 -0.03 0.04 -0.03 6 6 0.08 0.07 -0.03 -0.06 0.04 0.02 -0.02 0.00 0.06 7 1 0.05 0.15 -0.03 -0.08 0.04 0.02 -0.09 0.01 0.06 8 8 0.06 -0.10 0.04 -0.07 0.08 0.01 -0.03 -0.08 0.10 9 6 -0.01 -0.06 0.02 0.01 -0.03 0.04 -0.01 -0.01 -0.03 10 6 -0.07 -0.09 -0.06 0.16 0.01 -0.05 0.05 0.07 -0.03 11 6 -0.03 0.01 -0.06 0.10 -0.06 -0.09 0.04 0.08 -0.04 12 8 -0.01 0.06 0.05 -0.08 -0.09 -0.01 -0.01 0.10 0.02 13 1 -0.23 -0.23 -0.51 0.01 -0.13 0.37 -0.14 -0.10 -0.29 14 1 -0.02 -0.05 -0.06 0.19 -0.10 -0.09 0.06 0.07 -0.03 15 1 -0.03 -0.12 -0.06 0.27 -0.03 -0.05 0.08 0.09 -0.03 16 8 -0.12 -0.11 -0.01 0.09 0.08 0.00 0.06 0.08 -0.02 17 1 -0.23 -0.13 0.24 -0.24 -0.01 0.49 -0.32 -0.00 0.70 18 8 -0.05 -0.02 0.02 -0.04 -0.03 0.05 -0.01 -0.06 -0.05 19 6 -0.02 0.00 -0.06 0.00 0.00 -0.04 -0.04 -0.01 -0.02 20 1 -0.04 0.02 -0.12 -0.02 0.02 -0.12 -0.00 -0.01 0.03 21 1 -0.05 0.01 -0.08 -0.03 0.01 -0.08 -0.06 -0.01 -0.03 22 1 0.07 -0.01 -0.05 0.11 -0.01 -0.03 -0.07 0.01 -0.01 23 1 0.03 0.00 0.07 -0.01 -0.18 0.09 -0.03 -0.04 -0.06 24 1 0.15 0.01 0.02 0.01 0.05 -0.00 -0.07 0.20 -0.03 25 1 0.16 0.09 0.07 -0.01 0.02 -0.01 0.04 -0.00 -0.19 26 6 -0.01 -0.05 -0.08 -0.04 -0.13 -0.01 0.01 0.04 -0.02 27 6 -0.06 -0.01 -0.03 -0.01 -0.06 -0.01 -0.01 0.02 -0.01 28 6 -0.04 0.03 0.05 0.01 0.05 -0.01 -0.01 -0.01 0.01 29 6 -0.03 0.04 0.06 0.03 0.09 0.00 -0.02 -0.03 0.01 30 6 0.02 0.05 0.00 0.03 0.13 0.02 -0.01 -0.05 -0.01 31 6 -0.02 -0.04 -0.08 -0.03 -0.13 -0.01 0.01 0.05 -0.02 32 1 -0.00 -0.06 -0.10 -0.05 -0.21 -0.03 0.02 0.08 -0.02 33 1 0.10 0.07 0.03 0.02 0.20 0.02 0.01 -0.08 -0.01 34 8 -0.06 -0.03 0.03 0.00 -0.08 -0.01 -0.01 0.02 0.02 35 6 -0.00 0.00 -0.04 0.01 -0.01 0.00 0.00 0.00 -0.01 36 1 0.07 -0.02 -0.05 0.08 -0.04 -0.02 -0.00 0.01 -0.00 37 1 0.01 -0.01 -0.02 -0.06 -0.01 0.03 0.04 -0.00 -0.01 38 1 -0.04 0.06 -0.09 0.04 0.08 0.02 -0.01 -0.02 -0.03 39 1 -0.05 0.03 0.06 0.01 0.03 -0.01 -0.02 0.00 0.02 40 1 -0.13 0.02 -0.04 0.00 -0.07 -0.01 -0.04 0.01 -0.01 41 1 0.13 0.09 0.03 0.00 0.07 0.02 0.02 -0.11 0.01 42 1 -0.13 0.08 -0.05 -0.07 -0.03 -0.02 0.07 -0.05 -0.00 25 26 27 A A A Frequencies -- 421.1318 425.4154 447.0530 Red. masses -- 1.8239 2.8454 4.6911 Frc consts -- 0.1906 0.3034 0.5524 IR Inten -- 78.3509 15.4000 2.6307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.02 0.01 -0.01 -0.07 0.01 -0.00 2 8 -0.04 0.02 -0.01 -0.02 0.01 0.02 -0.07 -0.03 -0.00 3 6 -0.01 0.01 -0.01 0.00 -0.02 0.01 -0.00 -0.10 0.01 4 8 0.02 0.01 -0.01 0.03 -0.02 -0.00 0.08 -0.11 0.01 5 6 0.02 -0.03 0.01 0.04 0.04 -0.00 0.13 0.10 -0.01 6 6 0.01 0.00 -0.03 -0.02 0.04 0.03 -0.04 0.12 0.08 7 1 0.06 -0.02 -0.03 -0.04 0.06 0.03 -0.02 0.14 0.08 8 8 0.01 0.06 -0.07 -0.04 0.03 0.03 -0.09 0.16 -0.01 9 6 -0.00 0.02 0.03 0.01 -0.02 -0.00 0.01 -0.01 0.01 10 6 -0.05 -0.03 0.03 0.06 -0.01 -0.04 0.05 -0.06 -0.06 11 6 -0.04 -0.02 0.04 0.04 -0.04 -0.05 0.03 -0.10 -0.05 12 8 0.00 -0.03 -0.04 -0.01 -0.04 0.03 -0.01 -0.11 0.02 13 1 0.02 0.04 -0.03 -0.02 -0.10 0.06 -0.01 -0.16 0.03 14 1 -0.10 0.02 0.04 0.11 -0.08 -0.05 0.10 -0.14 -0.05 15 1 -0.13 -0.05 0.03 0.13 -0.02 -0.04 0.11 -0.09 -0.06 16 8 0.05 -0.08 -0.07 -0.03 0.02 0.04 -0.02 -0.05 0.01 17 1 -0.34 -0.15 0.82 0.15 0.05 -0.40 -0.01 -0.05 -0.05 18 8 0.02 0.03 0.04 -0.02 -0.01 -0.00 -0.01 0.01 0.02 19 6 0.04 0.01 0.03 -0.01 -0.00 -0.02 0.00 0.00 -0.01 20 1 0.03 0.01 0.02 -0.02 0.00 -0.04 -0.01 0.00 -0.03 21 1 0.04 0.01 0.03 -0.02 -0.00 -0.03 0.00 0.00 -0.02 22 1 0.05 0.00 0.03 0.01 -0.01 -0.02 0.04 -0.01 -0.01 23 1 0.01 0.05 0.03 -0.00 -0.09 0.01 -0.01 -0.13 0.03 24 1 0.03 -0.10 0.01 0.06 0.10 -0.00 0.17 0.28 -0.00 25 1 -0.00 -0.00 0.08 0.08 0.03 -0.06 0.28 0.07 -0.16 26 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.02 0.08 -0.01 27 6 -0.00 -0.03 0.00 -0.04 -0.16 -0.03 0.04 0.24 0.02 28 6 0.02 0.05 0.00 0.03 0.18 0.03 -0.05 -0.17 -0.02 29 6 0.00 -0.02 -0.01 -0.01 -0.01 0.00 -0.04 -0.16 -0.01 30 6 -0.02 -0.07 -0.01 -0.04 -0.17 -0.03 0.00 -0.00 -0.01 31 6 0.02 0.07 0.03 0.04 0.18 0.02 0.01 0.07 -0.02 32 1 0.03 0.15 0.04 0.09 0.40 0.05 0.03 0.11 -0.01 33 1 -0.04 -0.11 -0.02 -0.06 -0.32 -0.05 0.05 0.11 0.01 34 8 0.01 0.01 -0.01 -0.00 0.00 0.01 0.01 0.09 0.03 35 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 36 1 -0.01 -0.00 -0.01 0.03 -0.03 -0.05 -0.05 0.04 0.03 37 1 -0.01 -0.01 0.01 -0.02 -0.04 0.03 0.11 0.02 -0.03 38 1 0.01 0.00 0.01 0.01 0.06 -0.00 -0.03 -0.09 -0.04 39 1 0.03 0.10 0.01 0.07 0.36 0.06 -0.06 -0.19 -0.02 40 1 0.00 -0.08 -0.00 -0.09 -0.34 -0.06 0.07 0.46 0.05 41 1 -0.03 0.01 -0.01 0.02 -0.02 0.01 0.01 -0.14 0.01 42 1 -0.02 0.04 0.02 -0.06 -0.03 -0.01 -0.09 -0.04 -0.01 28 29 30 A A A Frequencies -- 467.6571 507.7110 519.0212 Red. masses -- 4.3783 4.0776 4.3871 Frc consts -- 0.5642 0.6193 0.6963 IR Inten -- 1.2374 1.3969 10.9143 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.00 0.04 -0.05 0.02 -0.10 -0.11 0.08 2 8 -0.01 -0.03 -0.04 0.02 -0.13 -0.03 -0.11 0.11 0.01 3 6 -0.10 0.00 0.03 -0.08 -0.01 -0.04 -0.01 0.03 -0.00 4 8 -0.01 0.01 -0.04 -0.14 0.02 0.00 0.07 0.04 0.00 5 6 0.04 0.07 0.03 -0.08 0.19 0.07 0.01 -0.17 -0.06 6 6 0.09 -0.01 0.06 0.10 0.03 0.12 0.00 -0.21 0.08 7 1 0.17 0.01 0.06 0.32 0.02 0.13 0.07 -0.38 0.07 8 8 0.09 -0.03 -0.01 0.06 0.06 -0.14 0.01 0.04 -0.04 9 6 0.03 0.01 0.01 0.03 -0.01 0.05 -0.01 0.02 0.04 10 6 -0.00 -0.01 -0.01 0.00 -0.06 -0.06 0.04 0.03 -0.11 11 6 -0.01 0.01 -0.03 -0.00 0.01 -0.08 0.01 0.06 -0.18 12 8 -0.00 0.03 0.02 -0.02 0.07 0.04 0.00 0.20 0.07 13 1 0.00 0.02 0.02 -0.05 -0.02 -0.00 -0.08 0.04 -0.12 14 1 -0.01 -0.01 -0.03 0.07 -0.00 -0.08 0.14 0.04 -0.17 15 1 0.02 -0.02 -0.01 0.09 -0.14 -0.06 0.22 -0.05 -0.11 16 8 -0.00 -0.02 0.00 -0.07 -0.08 -0.00 -0.00 -0.02 0.02 17 1 0.02 -0.01 -0.01 -0.03 -0.07 -0.04 0.08 0.02 -0.02 18 8 -0.04 -0.02 0.01 -0.02 0.00 0.08 0.00 -0.04 0.06 19 6 -0.02 -0.00 -0.04 0.04 0.01 0.01 0.04 -0.00 0.03 20 1 -0.03 0.01 -0.08 0.00 0.02 -0.06 0.04 0.00 0.01 21 1 -0.04 0.01 -0.07 0.02 0.01 -0.03 0.01 0.00 -0.01 22 1 0.05 0.00 -0.03 0.13 -0.00 0.02 0.08 0.02 0.04 23 1 0.07 0.06 0.07 0.08 0.02 0.14 0.00 0.01 0.07 24 1 0.11 0.14 0.04 -0.05 0.48 0.07 0.03 -0.12 -0.06 25 1 -0.00 0.03 -0.03 -0.09 0.09 -0.22 -0.17 -0.23 -0.10 26 6 -0.11 0.02 0.09 -0.01 0.05 0.01 -0.03 -0.07 -0.01 27 6 -0.05 0.02 -0.00 -0.01 -0.04 -0.01 0.01 0.05 0.00 28 6 -0.10 0.04 -0.16 0.04 -0.00 0.03 0.00 -0.01 0.01 29 6 -0.02 0.02 -0.13 0.08 0.05 0.03 -0.01 -0.10 -0.01 30 6 -0.14 0.04 -0.06 0.06 -0.02 0.06 0.01 -0.00 0.01 31 6 -0.14 0.02 0.09 0.05 -0.05 0.01 0.02 0.04 0.01 32 1 -0.18 0.02 0.14 0.07 -0.15 -0.05 0.06 0.19 0.02 33 1 -0.34 0.09 -0.10 0.05 -0.11 0.05 0.05 0.15 0.04 34 8 0.13 -0.04 0.11 0.01 -0.01 -0.11 0.01 0.03 -0.02 35 6 0.26 -0.06 0.05 -0.08 0.02 -0.01 -0.01 0.01 -0.00 36 1 0.36 -0.09 0.04 -0.16 0.04 0.00 -0.05 0.01 -0.01 37 1 0.36 -0.08 0.04 -0.18 0.04 -0.01 -0.02 0.00 0.01 38 1 0.15 -0.02 -0.09 0.01 -0.01 0.12 0.00 -0.01 0.02 39 1 -0.06 0.03 -0.20 -0.03 -0.09 0.07 0.02 0.14 0.04 40 1 0.08 -0.01 0.02 -0.03 -0.15 -0.02 0.04 0.21 0.03 41 1 -0.21 0.03 0.03 -0.10 -0.03 -0.05 -0.01 0.04 -0.00 42 1 0.03 -0.12 -0.01 0.06 -0.22 0.01 -0.16 -0.37 0.06 31 32 33 A A A Frequencies -- 541.0907 556.0081 581.2619 Red. masses -- 4.0791 4.3217 3.3743 Frc consts -- 0.7036 0.7872 0.6717 IR Inten -- 9.0755 28.8639 9.8646 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.00 -0.09 -0.13 -0.13 -0.07 0.07 0.08 2 8 0.11 0.01 -0.02 -0.02 -0.06 0.05 -0.14 0.06 -0.02 3 6 0.11 0.01 0.03 -0.05 0.05 0.02 -0.06 -0.04 0.01 4 8 0.03 -0.07 0.00 0.06 0.08 0.02 0.04 -0.07 -0.00 5 6 0.02 -0.07 -0.04 0.05 0.00 -0.02 0.08 -0.07 -0.02 6 6 -0.07 -0.05 0.06 0.02 -0.03 0.05 0.01 -0.00 -0.05 7 1 -0.07 -0.10 0.06 -0.11 0.05 0.05 0.01 -0.06 -0.05 8 8 -0.13 0.14 -0.04 0.05 0.08 0.17 0.05 -0.08 0.01 9 6 -0.08 0.04 0.02 -0.00 0.16 -0.00 0.06 -0.07 -0.01 10 6 -0.05 0.00 -0.04 -0.06 0.09 0.05 0.07 -0.03 -0.03 11 6 -0.00 0.01 -0.06 -0.13 -0.11 -0.09 0.04 0.03 0.03 12 8 0.02 0.05 0.02 0.09 -0.07 0.03 -0.04 0.02 -0.01 13 1 -0.00 0.03 -0.04 0.10 0.10 -0.07 -0.04 -0.05 0.00 14 1 0.01 -0.02 -0.06 -0.35 -0.25 -0.10 0.17 0.10 0.04 15 1 -0.01 -0.05 -0.04 -0.09 0.13 0.05 0.09 -0.02 -0.03 16 8 -0.05 -0.06 -0.01 0.11 -0.01 -0.02 0.00 0.03 0.02 17 1 0.01 -0.04 0.00 0.21 0.05 0.11 -0.06 0.00 -0.02 18 8 0.03 -0.01 0.03 -0.01 -0.08 -0.07 -0.01 0.01 0.00 19 6 0.05 -0.00 0.05 -0.07 -0.01 -0.05 -0.01 0.00 -0.02 20 1 0.06 -0.01 0.08 -0.03 -0.01 0.00 -0.02 0.01 -0.04 21 1 0.05 -0.00 0.05 -0.09 -0.01 -0.08 -0.01 0.00 -0.02 22 1 0.01 0.01 0.05 -0.09 0.03 -0.04 0.02 -0.01 -0.02 23 1 -0.11 0.01 -0.04 0.00 0.27 -0.07 0.07 -0.11 0.05 24 1 0.03 0.03 -0.04 0.06 0.09 -0.02 0.08 -0.17 -0.02 25 1 0.05 -0.10 -0.12 -0.05 -0.05 -0.11 0.12 -0.02 0.09 26 6 0.11 0.16 0.01 -0.04 0.08 0.01 -0.03 0.19 0.03 27 6 0.02 -0.06 0.01 -0.04 0.00 -0.03 -0.04 0.04 -0.03 28 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.03 -0.05 -0.00 29 6 -0.04 0.21 0.02 0.07 0.06 0.02 0.10 0.16 0.03 30 6 -0.05 0.01 -0.08 0.03 -0.02 0.05 0.00 -0.05 0.06 31 6 -0.04 -0.03 -0.05 0.01 -0.01 0.01 -0.00 0.02 0.02 32 1 -0.17 -0.34 -0.02 0.03 -0.14 -0.07 -0.02 -0.30 -0.09 33 1 -0.09 -0.32 -0.13 -0.00 -0.16 0.03 -0.10 -0.42 0.00 34 8 -0.07 -0.05 0.12 0.03 -0.01 -0.08 0.05 -0.03 -0.09 35 6 0.04 -0.01 0.00 -0.03 0.00 -0.00 -0.01 -0.00 0.00 36 1 0.18 -0.04 0.01 -0.09 0.02 0.01 -0.07 0.03 0.03 37 1 0.13 -0.01 -0.02 -0.10 0.03 -0.01 -0.10 0.03 -0.01 38 1 -0.06 0.04 -0.14 0.04 -0.02 0.09 0.06 -0.04 0.10 39 1 -0.01 -0.33 -0.14 -0.10 -0.14 0.05 -0.18 -0.43 0.01 40 1 -0.06 -0.34 -0.04 -0.06 -0.11 -0.05 -0.10 -0.25 -0.07 41 1 0.13 -0.03 0.03 -0.07 0.07 0.02 -0.08 -0.09 0.01 42 1 0.07 -0.19 -0.01 -0.21 -0.27 -0.15 -0.07 0.16 0.09 34 35 36 A A A Frequencies -- 628.9395 639.3767 651.1903 Red. masses -- 5.7815 5.8918 6.2840 Frc consts -- 1.3474 1.4191 1.5700 IR Inten -- 12.5879 10.7088 3.0361 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.01 -0.03 0.03 0.09 0.08 -0.09 -0.01 -0.03 2 8 0.18 0.07 -0.03 -0.02 0.12 -0.02 -0.10 0.05 -0.00 3 6 0.03 0.02 0.13 0.00 -0.02 0.03 0.00 -0.01 0.02 4 8 0.02 -0.10 -0.03 -0.16 -0.11 -0.01 -0.06 -0.01 -0.04 5 6 0.05 -0.06 -0.02 -0.09 -0.06 -0.03 -0.02 0.06 0.03 6 6 -0.03 -0.00 0.00 0.03 0.04 -0.05 0.03 -0.00 0.04 7 1 -0.08 -0.01 0.00 -0.09 -0.02 -0.06 0.14 0.04 0.04 8 8 -0.09 0.06 -0.02 0.21 0.14 0.18 0.06 -0.08 -0.04 9 6 -0.08 0.02 -0.00 0.09 0.21 0.04 0.06 -0.04 -0.00 10 6 -0.05 0.01 -0.00 -0.04 0.02 -0.17 0.02 -0.01 0.06 11 6 0.05 0.03 0.03 0.11 0.01 0.02 -0.08 -0.03 -0.04 12 8 0.00 0.00 -0.01 0.01 -0.06 -0.01 -0.00 0.00 0.01 13 1 0.02 -0.01 0.05 0.02 -0.12 0.04 -0.00 0.05 -0.03 14 1 0.04 0.03 0.03 0.41 0.04 0.04 -0.21 -0.07 -0.04 15 1 -0.08 -0.01 -0.01 -0.01 -0.04 -0.18 0.02 0.01 0.06 16 8 -0.06 -0.05 -0.01 -0.12 -0.16 -0.00 0.06 0.05 0.00 17 1 -0.02 -0.03 -0.01 0.04 -0.08 0.09 0.02 0.03 -0.01 18 8 0.02 -0.00 0.01 -0.02 -0.12 -0.03 -0.01 0.02 -0.00 19 6 0.03 -0.00 0.03 -0.06 -0.02 -0.06 -0.01 0.00 -0.01 20 1 0.04 -0.01 0.05 -0.04 -0.00 -0.06 -0.02 0.01 -0.03 21 1 0.03 -0.00 0.04 -0.11 -0.00 -0.13 -0.01 0.00 -0.01 22 1 -0.01 0.01 0.03 0.00 0.03 -0.04 0.00 -0.01 -0.01 23 1 -0.11 0.03 -0.05 0.16 0.38 0.10 0.07 -0.03 0.03 24 1 0.08 -0.08 -0.02 -0.21 -0.15 -0.04 0.02 0.20 0.04 25 1 0.12 -0.03 0.02 -0.06 -0.03 0.04 -0.05 0.00 -0.10 26 6 -0.15 0.01 -0.05 0.02 -0.01 -0.01 0.05 0.01 -0.09 27 6 -0.09 0.02 -0.19 0.05 -0.02 -0.02 0.26 -0.01 -0.22 28 6 0.02 0.02 0.05 0.05 -0.00 0.01 0.32 -0.09 0.07 29 6 0.10 -0.09 0.05 -0.02 -0.02 0.01 -0.03 0.01 0.09 30 6 -0.10 0.01 0.26 -0.00 0.01 -0.02 -0.15 0.01 0.12 31 6 -0.21 0.02 -0.02 -0.01 -0.01 -0.03 -0.23 0.08 -0.12 32 1 -0.07 0.11 -0.14 -0.01 0.02 -0.01 -0.23 0.06 -0.13 33 1 -0.08 0.15 0.28 0.04 0.05 -0.00 -0.02 -0.08 0.15 34 8 0.13 0.00 -0.16 -0.03 0.00 0.04 -0.08 -0.00 0.13 35 6 0.05 -0.01 0.03 -0.01 0.00 -0.00 0.01 -0.01 0.03 36 1 -0.11 0.02 0.03 0.03 -0.01 -0.01 0.12 -0.03 0.02 37 1 -0.11 0.01 0.04 0.03 -0.01 -0.00 0.12 -0.02 0.02 38 1 0.18 -0.07 0.22 -0.04 0.02 -0.05 -0.09 0.03 -0.11 39 1 -0.14 0.17 0.29 0.08 0.04 -0.01 0.31 -0.14 0.05 40 1 -0.14 0.12 -0.19 0.05 0.01 -0.02 0.18 -0.02 -0.23 41 1 0.01 0.04 0.13 0.06 -0.05 0.03 0.04 -0.00 0.02 42 1 0.24 -0.02 -0.03 0.08 0.22 0.09 -0.16 -0.09 -0.04 37 38 39 A A A Frequencies -- 681.5901 736.4827 750.6254 Red. masses -- 5.2860 4.5650 4.7482 Frc consts -- 1.4469 1.4589 1.5763 IR Inten -- 3.0024 5.3175 25.9726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.09 -0.05 0.00 0.02 -0.02 0.02 0.03 2 8 0.02 0.29 0.02 -0.03 -0.05 -0.02 -0.06 0.01 -0.00 3 6 0.03 0.03 0.20 -0.00 0.02 -0.01 -0.03 -0.03 -0.01 4 8 -0.12 -0.25 -0.05 0.01 -0.01 0.02 0.02 -0.01 -0.01 5 6 0.03 0.01 0.04 0.03 -0.04 -0.03 0.05 0.07 0.04 6 6 0.04 -0.01 0.09 -0.01 0.00 0.00 0.01 0.00 -0.03 7 1 0.20 0.09 0.10 -0.05 -0.03 -0.00 0.12 0.03 -0.03 8 8 0.06 -0.08 -0.08 0.01 0.06 0.03 -0.02 -0.18 -0.08 9 6 0.03 -0.02 -0.00 0.09 -0.05 0.01 -0.20 0.10 -0.04 10 6 -0.03 -0.01 0.11 0.05 -0.08 0.05 -0.10 0.22 -0.18 11 6 -0.09 -0.04 -0.05 -0.03 0.00 0.01 0.05 -0.01 -0.02 12 8 0.00 -0.01 0.01 -0.03 0.05 -0.00 0.07 -0.13 0.01 13 1 0.01 0.05 0.00 -0.04 0.03 -0.02 0.08 -0.04 -0.02 14 1 -0.36 -0.13 -0.07 -0.07 0.05 0.01 0.31 -0.10 -0.01 15 1 -0.06 0.00 0.11 0.05 -0.11 0.04 -0.06 0.36 -0.17 16 8 0.05 0.03 -0.01 0.00 0.00 -0.00 0.03 0.03 0.03 17 1 0.02 0.02 -0.02 -0.09 -0.04 -0.04 0.27 0.14 0.12 18 8 -0.00 0.03 -0.00 0.01 0.02 -0.04 -0.03 -0.07 0.13 19 6 -0.01 0.00 -0.01 -0.04 0.00 -0.03 0.12 -0.01 0.09 20 1 -0.02 0.00 -0.02 -0.04 -0.00 -0.04 0.11 0.01 0.08 21 1 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.06 0.01 0.02 22 1 -0.00 -0.01 -0.01 -0.06 -0.01 -0.04 0.18 0.03 0.11 23 1 0.06 0.06 0.01 0.07 -0.14 0.01 -0.16 0.25 0.00 24 1 0.09 0.37 0.05 0.01 -0.07 -0.03 0.09 0.07 0.04 25 1 0.15 -0.08 -0.28 0.03 -0.03 0.00 0.11 0.09 0.04 26 6 0.00 0.01 0.01 0.07 0.30 0.05 0.02 0.12 0.02 27 6 -0.07 -0.01 0.03 -0.02 -0.15 -0.02 0.00 -0.04 -0.02 28 6 -0.08 0.04 -0.02 0.04 0.14 0.02 0.03 0.05 0.00 29 6 -0.01 -0.03 -0.02 -0.06 -0.27 -0.04 -0.02 -0.10 -0.02 30 6 0.10 0.01 -0.08 0.03 0.15 0.02 0.02 0.05 0.01 31 6 0.10 -0.04 -0.02 -0.03 -0.15 -0.02 -0.00 -0.05 -0.01 32 1 0.12 -0.02 -0.03 -0.08 -0.35 -0.05 -0.03 -0.17 -0.03 33 1 0.14 0.07 -0.07 0.08 0.37 0.06 0.03 0.09 0.01 34 8 -0.01 0.01 0.00 0.00 0.03 0.01 -0.01 0.01 0.02 35 6 -0.03 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.00 -0.00 36 1 -0.03 0.01 -0.02 -0.02 -0.00 -0.02 -0.00 -0.00 -0.01 37 1 -0.02 0.00 -0.02 0.02 -0.01 0.01 0.01 -0.00 0.00 38 1 -0.03 0.01 -0.02 -0.00 0.01 -0.01 -0.02 0.00 -0.02 39 1 -0.06 0.11 -0.01 0.10 0.41 0.06 0.04 0.09 0.00 40 1 -0.06 0.01 0.03 -0.07 -0.35 -0.05 -0.01 -0.18 -0.03 41 1 0.12 0.03 0.22 -0.03 -0.03 -0.02 -0.04 -0.04 -0.01 42 1 -0.10 -0.18 -0.11 -0.04 0.01 0.02 -0.05 0.07 0.03 40 41 42 A A A Frequencies -- 803.3980 823.1853 847.4730 Red. masses -- 4.8176 1.3039 1.6303 Frc consts -- 1.8321 0.5206 0.6899 IR Inten -- 1.8456 15.9318 59.6203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.00 0.01 2 8 -0.03 0.02 0.02 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 3 6 0.14 -0.02 -0.12 0.00 0.01 -0.00 0.00 0.02 0.00 4 8 -0.03 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.01 5 6 -0.05 0.00 0.03 0.01 -0.00 -0.00 0.02 -0.00 -0.00 6 6 -0.00 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 1 0.05 0.05 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 8 0.03 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 9 6 0.02 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 10 6 -0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 11 6 -0.03 -0.02 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 0.01 12 8 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.02 -0.02 -0.00 0.00 -0.01 0.00 0.03 -0.02 14 1 -0.05 -0.05 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 15 1 0.01 0.02 -0.00 0.00 0.01 -0.01 -0.00 0.03 -0.02 16 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.02 0.01 0.01 0.00 0.00 0.01 0.01 0.01 18 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.01 19 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 23 1 0.03 0.04 0.02 0.00 -0.01 0.00 0.01 -0.03 0.01 24 1 -0.09 0.15 0.02 0.01 0.00 -0.00 0.02 -0.01 -0.00 25 1 -0.03 -0.05 -0.13 0.02 -0.00 -0.00 0.04 0.00 -0.00 26 6 0.15 -0.02 -0.05 0.01 0.03 0.00 0.02 0.09 0.01 27 6 -0.05 -0.03 0.27 -0.02 -0.07 -0.01 -0.01 -0.03 -0.00 28 6 -0.02 -0.02 0.20 -0.02 -0.11 -0.01 -0.01 -0.05 -0.00 29 6 -0.05 -0.00 0.01 0.01 0.05 0.01 0.03 0.12 0.02 30 6 -0.12 0.05 -0.09 0.01 0.04 0.00 -0.03 -0.11 -0.02 31 6 -0.16 0.05 -0.12 0.01 0.04 0.00 -0.02 -0.10 -0.02 32 1 -0.35 0.05 0.09 -0.06 -0.23 -0.04 0.13 0.58 0.09 33 1 -0.06 0.02 -0.08 -0.07 -0.31 -0.05 0.16 0.69 0.10 34 8 0.12 0.00 -0.18 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 35 6 0.12 -0.03 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 -0.05 0.01 0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.00 37 1 -0.05 -0.00 0.06 -0.01 -0.01 0.01 -0.01 -0.00 0.00 38 1 0.26 -0.10 0.26 0.01 0.04 0.01 0.01 0.01 0.01 39 1 0.04 -0.06 0.13 0.17 0.73 0.11 0.05 0.21 0.03 40 1 -0.32 -0.01 0.22 0.10 0.47 0.07 0.03 0.14 0.02 41 1 0.32 -0.05 -0.12 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 42 1 -0.11 0.03 0.00 -0.01 0.01 0.00 -0.02 0.01 0.01 43 44 45 A A A Frequencies -- 892.2328 896.3054 937.6868 Red. masses -- 3.4562 3.0323 1.3572 Frc consts -- 1.6211 1.4353 0.7031 IR Inten -- 12.6721 13.7718 6.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.02 -0.02 -0.02 -0.01 -0.00 -0.00 0.00 2 8 -0.00 -0.02 -0.04 0.04 -0.03 -0.03 -0.02 -0.02 -0.01 3 6 -0.19 -0.01 0.21 0.01 0.06 0.08 0.00 0.05 -0.01 4 8 0.01 0.02 -0.02 -0.01 -0.00 -0.00 -0.01 -0.02 0.01 5 6 0.05 0.07 -0.04 -0.01 -0.03 -0.02 0.02 -0.00 0.00 6 6 0.01 -0.00 -0.04 -0.01 0.02 0.02 0.00 -0.00 -0.01 7 1 -0.06 -0.14 -0.06 -0.06 0.04 0.02 0.00 0.00 -0.01 8 8 -0.02 0.01 0.01 0.00 0.05 0.03 -0.00 -0.01 -0.00 9 6 -0.04 0.01 0.02 0.17 -0.12 -0.13 -0.02 0.01 0.01 10 6 0.00 -0.01 0.02 0.03 0.09 -0.17 0.00 -0.01 0.00 11 6 0.04 0.01 0.01 -0.14 -0.02 0.11 0.01 0.00 -0.00 12 8 -0.00 0.02 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 13 1 -0.00 -0.04 0.03 0.02 0.30 -0.14 -0.00 -0.01 -0.00 14 1 0.07 0.05 0.01 -0.17 -0.03 0.11 0.03 0.01 -0.00 15 1 0.02 -0.06 0.02 -0.20 0.45 -0.15 0.02 -0.03 0.00 16 8 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.03 -0.02 -0.02 0.13 0.06 0.05 -0.01 -0.00 -0.00 18 8 0.01 0.00 -0.02 -0.08 -0.03 0.10 0.01 0.00 -0.01 19 6 -0.00 0.00 -0.01 0.03 -0.00 0.04 -0.00 0.00 -0.00 20 1 0.01 -0.00 0.02 -0.03 0.02 -0.09 0.00 -0.00 0.01 21 1 0.00 -0.00 0.02 0.00 -0.00 -0.08 0.00 0.00 0.01 22 1 -0.05 -0.00 -0.01 0.27 -0.00 0.07 -0.02 -0.00 -0.01 23 1 -0.06 0.02 -0.02 0.17 -0.44 0.05 -0.02 0.03 -0.00 24 1 0.10 -0.28 -0.03 -0.00 -0.04 -0.02 0.01 0.02 0.00 25 1 0.05 0.19 0.31 -0.02 -0.03 -0.01 0.07 -0.00 -0.02 26 6 -0.05 0.00 0.04 -0.01 -0.04 0.00 0.00 0.02 0.00 27 6 0.01 -0.01 0.08 -0.00 -0.00 0.00 -0.03 -0.13 -0.02 28 6 0.10 -0.04 0.12 0.01 0.02 0.01 0.02 0.09 0.01 29 6 -0.02 0.00 0.03 -0.00 -0.02 0.00 -0.00 -0.01 -0.00 30 6 0.04 0.02 -0.20 0.01 0.02 -0.02 -0.00 0.00 0.00 31 6 -0.03 0.03 -0.17 -0.00 0.02 -0.02 0.00 0.00 0.00 32 1 -0.05 0.03 -0.17 -0.01 -0.02 -0.03 0.01 0.03 0.01 33 1 0.26 -0.04 -0.16 0.02 -0.11 -0.03 -0.02 -0.05 -0.01 34 8 0.02 0.00 -0.03 0.00 0.00 -0.00 0.00 0.01 0.00 35 6 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 37 1 -0.03 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.01 38 1 0.05 -0.02 0.06 0.01 -0.01 0.01 -0.00 -0.02 -0.00 39 1 0.15 -0.05 0.08 -0.03 -0.13 -0.00 -0.11 -0.52 -0.08 40 1 -0.04 -0.00 0.08 0.00 0.06 0.01 0.18 0.79 0.12 41 1 -0.50 0.05 0.20 -0.05 0.07 0.07 -0.01 0.01 -0.01 42 1 0.11 -0.14 0.02 0.07 0.02 -0.01 -0.01 0.01 0.01 46 47 48 A A A Frequencies -- 945.5366 962.1576 983.9552 Red. masses -- 2.0805 1.3250 4.1132 Frc consts -- 1.0959 0.7227 2.3463 IR Inten -- 0.5732 1.6287 37.2461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.14 -0.00 -0.00 0.00 0.04 -0.07 0.02 2 8 0.03 0.04 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 3 6 0.07 -0.04 -0.01 -0.00 0.04 -0.01 -0.07 0.32 -0.17 4 8 -0.02 -0.02 -0.00 -0.01 -0.01 0.01 -0.12 -0.13 0.14 5 6 -0.02 0.15 -0.04 0.02 -0.00 0.00 0.18 -0.02 -0.01 6 6 -0.02 0.05 -0.07 0.00 -0.00 -0.01 0.03 0.00 -0.07 7 1 -0.11 -0.30 -0.10 0.00 0.00 -0.00 -0.03 -0.07 -0.08 8 8 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.02 0.02 9 6 0.03 0.00 0.03 -0.01 0.00 0.01 -0.05 -0.03 -0.00 10 6 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.09 -0.04 -0.07 0.00 0.00 0.00 -0.00 -0.01 0.00 12 8 0.01 0.00 0.02 -0.00 -0.00 0.00 -0.00 0.01 0.00 13 1 0.01 0.13 -0.05 -0.00 0.00 -0.00 -0.00 0.03 -0.02 14 1 -0.10 -0.04 -0.07 0.02 0.00 0.00 0.02 0.01 0.00 15 1 0.06 -0.02 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.00 16 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.04 0.02 0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 18 8 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 19 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 20 1 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.02 21 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 22 1 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 -0.00 -0.01 23 1 0.03 -0.02 0.04 -0.01 0.01 0.00 -0.08 -0.07 -0.03 24 1 -0.12 -0.38 -0.05 0.01 0.01 0.00 0.03 0.03 -0.02 25 1 0.23 0.39 0.47 0.05 -0.00 -0.02 0.63 0.05 -0.07 26 6 0.03 -0.01 -0.02 0.00 0.01 0.00 -0.05 -0.08 -0.03 27 6 -0.01 -0.00 -0.01 0.01 0.02 0.00 0.03 0.04 0.03 28 6 -0.04 0.01 -0.03 0.00 -0.01 0.00 0.06 -0.03 0.03 29 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.01 30 6 -0.01 -0.00 0.05 0.02 0.10 0.01 -0.02 -0.01 -0.02 31 6 0.00 -0.01 0.03 -0.03 -0.12 -0.02 0.02 0.04 0.04 32 1 0.00 0.01 0.05 0.16 0.72 0.12 -0.05 -0.26 -0.01 33 1 -0.06 -0.02 0.04 -0.14 -0.61 -0.10 -0.06 0.14 -0.01 34 8 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 35 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 36 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 37 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.01 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 39 1 -0.05 -0.00 -0.02 0.01 0.02 0.00 0.12 0.07 -0.00 40 1 -0.01 0.03 -0.01 -0.02 -0.08 -0.01 -0.06 -0.29 -0.02 41 1 0.19 -0.07 -0.00 -0.00 0.03 -0.01 -0.02 0.26 -0.16 42 1 0.02 -0.31 0.12 -0.01 0.01 0.00 0.01 -0.06 0.02 49 50 51 A A A Frequencies -- 998.8576 1023.3502 1031.9488 Red. masses -- 4.8386 4.0283 3.0953 Frc consts -- 2.8443 2.4856 1.9421 IR Inten -- 153.8892 20.2772 14.3107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.02 -0.05 0.08 0.05 0.01 -0.01 -0.00 2 8 -0.09 -0.15 -0.15 0.11 0.06 0.02 -0.04 0.00 -0.01 3 6 0.18 0.23 0.22 -0.06 -0.13 -0.04 0.01 0.01 0.02 4 8 0.06 -0.04 -0.05 -0.09 0.05 0.00 -0.03 -0.00 -0.00 5 6 -0.08 0.02 0.08 0.08 -0.05 0.00 0.01 0.01 -0.00 6 6 -0.01 -0.03 -0.04 0.23 -0.04 -0.06 0.11 -0.01 -0.04 7 1 0.05 0.10 -0.02 0.33 -0.06 -0.05 0.15 -0.04 -0.04 8 8 -0.02 -0.04 -0.03 -0.06 0.07 0.06 0.01 0.06 0.06 9 6 -0.02 0.05 0.19 -0.12 -0.11 0.13 -0.10 -0.04 -0.09 10 6 0.03 -0.03 -0.12 -0.01 -0.00 -0.13 0.01 -0.02 0.03 11 6 -0.07 0.03 0.06 -0.15 0.03 -0.01 0.02 -0.00 -0.01 12 8 -0.00 -0.04 0.01 0.01 -0.07 0.03 -0.00 0.01 -0.00 13 1 0.01 0.25 -0.16 0.04 0.29 -0.13 -0.01 -0.05 0.02 14 1 0.26 0.05 0.08 -0.04 -0.03 0.00 -0.02 -0.00 -0.01 15 1 0.25 -0.27 -0.11 0.16 -0.08 -0.13 -0.01 0.05 0.03 16 8 0.03 0.02 0.03 0.04 0.05 0.04 0.01 0.01 -0.00 17 1 0.03 0.03 0.04 0.06 0.05 0.02 -0.09 -0.04 -0.06 18 8 0.08 0.00 -0.06 0.09 0.01 -0.04 -0.03 -0.00 0.01 19 6 -0.05 -0.00 -0.05 -0.04 -0.00 -0.05 0.04 0.00 0.02 20 1 0.01 -0.01 0.04 0.03 -0.02 0.08 0.03 -0.00 0.03 21 1 -0.05 0.00 0.03 -0.03 0.00 0.06 0.04 -0.00 0.03 22 1 -0.24 -0.00 -0.08 -0.27 -0.01 -0.08 0.03 -0.00 0.02 23 1 -0.02 0.07 0.19 -0.22 -0.40 0.09 -0.14 -0.10 -0.14 24 1 0.01 0.20 0.08 -0.03 0.07 0.00 -0.05 -0.03 -0.01 25 1 -0.01 -0.04 -0.11 -0.18 -0.15 -0.14 -0.04 0.01 0.01 26 6 0.02 -0.07 0.00 -0.02 0.01 0.01 0.04 -0.01 -0.01 27 6 -0.00 0.04 0.00 -0.00 -0.01 -0.02 0.03 -0.03 0.17 28 6 -0.06 0.01 -0.04 0.02 -0.01 0.03 -0.08 0.04 -0.17 29 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.00 30 6 0.01 -0.01 0.03 -0.00 0.01 -0.03 0.03 -0.04 0.18 31 6 -0.01 0.03 -0.03 0.01 -0.01 0.02 -0.08 0.04 -0.16 32 1 -0.03 -0.12 -0.07 0.00 0.02 0.03 0.09 0.03 -0.35 33 1 0.10 0.02 0.05 -0.05 0.00 -0.04 0.39 -0.13 0.26 34 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 35 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 36 1 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 37 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.03 39 1 -0.07 0.07 0.00 0.00 -0.02 0.04 0.13 0.03 -0.41 40 1 -0.02 -0.19 -0.03 -0.01 0.06 -0.01 0.29 -0.10 0.22 41 1 0.07 0.11 0.19 -0.04 -0.02 -0.03 -0.03 0.00 0.02 42 1 -0.03 0.21 0.04 0.04 0.26 0.05 -0.04 -0.01 -0.00 52 53 54 A A A Frequencies -- 1037.9374 1053.1811 1060.4909 Red. masses -- 3.8986 4.5808 5.4764 Frc consts -- 2.4746 2.9936 3.6288 IR Inten -- 9.0771 85.3990 42.3988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.17 0.13 0.10 -0.14 -0.17 -0.02 2 8 0.10 0.03 0.05 0.16 -0.06 -0.08 0.08 0.06 0.01 3 6 -0.11 -0.05 -0.09 0.01 0.00 0.04 -0.01 -0.10 -0.01 4 8 -0.02 0.03 0.04 -0.09 0.06 0.04 -0.04 0.03 -0.03 5 6 0.09 -0.05 -0.02 0.10 -0.10 -0.10 0.09 0.09 0.15 6 6 -0.17 0.01 0.06 -0.09 0.08 0.11 -0.03 -0.10 -0.17 7 1 -0.29 0.06 0.06 -0.07 -0.02 0.10 -0.09 0.14 -0.16 8 8 -0.04 -0.10 -0.11 0.07 -0.04 -0.02 -0.03 -0.01 0.03 9 6 0.18 0.05 0.19 -0.05 0.10 -0.14 -0.03 0.15 -0.00 10 6 -0.03 0.07 -0.07 0.01 -0.18 -0.00 0.09 -0.07 -0.07 11 6 -0.02 0.01 0.03 -0.09 0.02 -0.06 0.05 -0.24 0.22 12 8 0.00 -0.01 -0.00 -0.00 -0.05 0.03 -0.05 0.22 -0.09 13 1 0.02 0.08 -0.01 0.00 0.09 -0.08 -0.07 0.17 -0.07 14 1 0.01 -0.00 0.03 0.10 0.05 -0.05 0.23 -0.11 0.22 15 1 -0.03 -0.04 -0.07 0.29 -0.30 0.00 0.03 -0.07 -0.06 16 8 -0.02 -0.01 -0.00 0.09 0.06 0.05 0.03 0.00 0.03 17 1 0.23 0.10 0.13 -0.30 -0.12 -0.14 -0.23 -0.12 -0.15 18 8 0.08 0.00 -0.02 -0.10 -0.01 -0.00 -0.05 -0.02 -0.03 19 6 -0.08 -0.00 -0.05 0.09 0.00 0.06 0.06 -0.00 0.03 20 1 -0.07 0.00 -0.05 0.05 0.01 0.01 0.06 0.00 0.03 21 1 -0.09 0.00 -0.06 0.06 0.01 0.01 0.01 0.01 0.01 22 1 -0.10 0.00 -0.06 0.17 0.01 0.07 0.03 0.02 0.03 23 1 0.24 0.10 0.29 0.05 0.46 -0.13 -0.05 0.10 -0.01 24 1 0.16 0.06 -0.01 0.11 -0.10 -0.08 0.08 0.43 0.16 25 1 0.13 -0.05 -0.05 0.03 -0.08 -0.02 0.07 -0.01 -0.15 26 6 -0.01 0.01 0.01 -0.02 -0.04 0.01 0.02 0.01 -0.01 27 6 0.02 -0.02 0.11 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 28 6 -0.01 0.02 -0.09 -0.00 0.00 -0.00 -0.01 0.00 -0.00 29 6 0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 30 6 0.02 -0.02 0.08 0.01 -0.00 -0.01 -0.00 -0.00 0.01 31 6 -0.05 0.02 -0.10 -0.01 0.01 -0.01 0.01 -0.01 0.01 32 1 0.08 0.03 -0.24 -0.02 -0.03 -0.02 -0.01 0.02 0.04 33 1 0.23 -0.08 0.13 0.05 -0.02 -0.01 -0.02 -0.00 0.00 34 8 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.01 35 6 -0.02 0.00 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 36 1 0.01 -0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 37 1 0.01 -0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 38 1 -0.03 0.01 -0.02 -0.01 0.00 -0.00 0.01 -0.00 0.00 39 1 0.14 0.00 -0.26 -0.01 0.00 0.01 -0.01 -0.00 0.00 40 1 0.19 -0.04 0.15 0.01 -0.04 -0.00 -0.01 0.04 -0.01 41 1 -0.17 0.05 -0.07 -0.07 0.11 0.04 0.09 -0.01 0.00 42 1 0.08 0.02 -0.01 -0.03 0.13 0.09 -0.08 0.20 -0.00 55 56 57 A A A Frequencies -- 1078.7402 1088.5998 1111.0751 Red. masses -- 6.3316 3.2224 6.3972 Frc consts -- 4.3411 2.2499 4.6530 IR Inten -- 82.3510 41.9323 665.7135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 0.18 0.04 -0.03 -0.09 -0.06 0.11 2 8 0.00 0.01 0.01 -0.04 0.05 0.08 0.15 0.04 0.01 3 6 0.01 0.01 -0.04 -0.09 0.02 -0.09 -0.13 0.06 -0.10 4 8 0.04 -0.03 -0.01 0.12 -0.08 -0.00 0.23 -0.13 -0.03 5 6 -0.04 0.01 0.03 -0.12 0.01 0.02 -0.22 -0.00 0.12 6 6 0.00 -0.00 -0.02 0.00 -0.02 0.04 -0.13 0.09 -0.05 7 1 0.01 0.01 -0.01 -0.04 -0.01 0.04 0.04 0.24 -0.04 8 8 0.00 0.01 0.01 -0.02 -0.02 -0.01 0.17 0.08 0.02 9 6 -0.01 0.00 -0.01 -0.03 0.12 -0.00 -0.09 -0.16 -0.07 10 6 0.01 -0.01 -0.01 0.14 -0.06 -0.08 -0.20 -0.10 -0.06 11 6 -0.01 -0.02 -0.00 -0.15 0.01 0.04 0.01 -0.05 -0.04 12 8 -0.00 0.01 -0.00 -0.02 -0.03 0.02 0.01 0.03 -0.01 13 1 -0.00 0.04 -0.02 0.02 0.44 -0.19 -0.01 -0.04 0.01 14 1 -0.03 -0.02 -0.00 -0.32 -0.10 0.02 0.35 0.01 -0.03 15 1 0.02 -0.00 -0.01 0.34 -0.20 -0.08 -0.21 -0.01 -0.04 16 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.10 0.10 0.07 17 1 -0.02 -0.01 -0.01 -0.27 -0.15 -0.15 0.05 0.08 0.04 18 8 -0.00 -0.00 0.00 -0.06 -0.01 -0.04 0.10 0.01 0.08 19 6 0.00 0.00 0.00 0.07 -0.00 0.03 -0.10 0.01 -0.05 20 1 0.00 -0.00 0.00 0.07 0.00 0.04 -0.08 -0.02 0.00 21 1 0.00 -0.00 0.00 0.03 0.01 0.02 0.02 -0.03 0.03 22 1 -0.00 0.00 0.00 0.02 0.01 0.02 -0.07 -0.03 -0.04 23 1 -0.01 -0.00 -0.01 -0.01 0.13 0.02 -0.02 0.08 -0.04 24 1 -0.06 0.03 0.02 -0.08 -0.07 0.01 -0.26 0.18 0.09 25 1 0.02 0.00 -0.02 -0.02 0.03 0.03 0.03 -0.06 -0.16 26 6 -0.01 0.01 0.01 -0.03 0.03 0.01 -0.06 0.01 0.03 27 6 -0.04 -0.00 0.09 0.00 -0.01 0.02 -0.01 -0.00 0.01 28 6 0.02 -0.01 0.03 0.03 -0.01 -0.00 0.04 -0.01 -0.01 29 6 0.23 -0.04 -0.05 -0.02 0.00 -0.00 -0.03 0.01 0.01 30 6 -0.01 0.01 -0.06 0.00 -0.00 0.00 0.01 -0.00 -0.01 31 6 -0.14 0.04 -0.04 0.00 -0.00 -0.01 -0.00 0.00 -0.02 32 1 -0.27 0.04 0.10 0.08 0.01 -0.09 0.08 0.00 -0.11 33 1 -0.31 0.09 -0.14 0.02 -0.00 0.01 0.13 -0.03 0.02 34 8 0.27 -0.10 0.25 -0.02 0.01 -0.01 -0.01 0.01 -0.02 35 6 -0.31 0.11 -0.26 0.02 -0.01 0.02 0.02 -0.01 0.02 36 1 -0.23 0.10 -0.19 0.03 -0.01 0.01 0.03 -0.01 0.02 37 1 -0.24 0.06 -0.19 0.03 -0.00 0.01 0.03 -0.01 0.02 38 1 -0.23 0.08 -0.16 0.00 -0.00 -0.00 0.01 -0.00 0.01 39 1 -0.11 -0.00 0.18 0.10 -0.01 -0.08 0.14 -0.01 -0.12 40 1 -0.10 0.01 0.08 0.03 0.01 0.03 0.02 -0.01 0.02 41 1 0.03 -0.01 -0.04 -0.14 -0.04 -0.09 -0.25 0.06 -0.10 42 1 0.01 0.01 0.01 0.28 0.11 -0.01 -0.06 -0.05 0.10 58 59 60 A A A Frequencies -- 1129.6306 1136.6914 1145.5018 Red. masses -- 4.3012 4.7717 1.3258 Frc consts -- 3.2338 3.6325 1.0250 IR Inten -- 95.5639 195.6217 10.9857 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.16 -0.08 -0.03 0.06 0.02 -0.00 0.00 2 8 -0.09 -0.00 0.04 0.06 0.00 -0.02 -0.01 0.01 0.01 3 6 0.04 -0.04 0.02 -0.01 -0.02 -0.00 -0.01 0.00 -0.03 4 8 -0.07 0.04 0.03 0.00 0.01 -0.02 0.00 -0.00 0.01 5 6 0.06 0.04 -0.11 0.03 0.01 0.09 -0.00 -0.01 0.00 6 6 -0.14 -0.02 0.15 -0.10 -0.03 -0.08 -0.00 0.00 0.00 7 1 -0.14 -0.11 0.13 0.01 -0.05 -0.09 -0.02 0.01 0.00 8 8 0.19 0.05 -0.05 0.06 -0.02 -0.00 0.00 0.00 -0.00 9 6 -0.20 -0.10 -0.01 -0.09 0.05 -0.14 0.00 -0.01 0.01 10 6 0.02 -0.04 -0.11 0.26 0.14 0.11 -0.01 -0.01 -0.01 11 6 0.02 -0.04 0.14 -0.05 0.10 -0.02 -0.00 -0.01 -0.00 12 8 -0.02 0.03 -0.03 -0.00 -0.07 0.04 0.00 0.01 -0.00 13 1 -0.01 0.24 -0.11 0.02 0.25 -0.13 0.00 0.00 0.00 14 1 0.02 -0.21 0.13 -0.18 0.16 -0.01 -0.02 -0.02 -0.01 15 1 -0.03 0.03 -0.10 0.43 0.14 0.09 -0.02 -0.00 -0.01 16 8 0.04 0.03 0.04 -0.11 -0.11 -0.09 0.01 0.01 0.00 17 1 -0.15 -0.06 -0.09 -0.20 -0.16 -0.11 0.01 0.01 0.01 18 8 0.10 -0.00 0.05 0.15 -0.02 0.15 -0.01 0.00 -0.01 19 6 -0.06 0.01 -0.07 -0.17 0.02 -0.06 0.01 -0.00 0.00 20 1 0.02 -0.04 0.12 -0.18 -0.03 -0.06 0.02 0.00 0.01 21 1 0.07 -0.02 0.15 0.09 -0.06 0.04 -0.00 0.01 0.00 22 1 -0.30 -0.03 -0.11 0.03 -0.03 -0.03 -0.01 0.00 -0.00 23 1 -0.10 0.05 0.12 -0.13 -0.06 -0.17 0.01 -0.00 0.02 24 1 0.25 -0.22 -0.09 0.01 0.24 0.09 -0.02 0.01 0.00 25 1 -0.01 0.16 0.25 0.11 -0.04 -0.12 0.04 -0.01 -0.02 26 6 0.04 -0.00 -0.03 -0.00 -0.00 0.01 0.02 -0.01 0.04 27 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 0.05 -0.00 -0.06 28 6 -0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.07 0.02 -0.01 29 6 0.01 -0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.04 30 6 -0.01 -0.00 0.02 0.01 -0.00 -0.01 0.05 -0.00 -0.05 31 6 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.06 0.01 0.01 32 1 -0.05 -0.00 0.08 -0.07 0.01 0.06 -0.39 0.03 0.38 33 1 -0.07 0.02 0.01 0.13 -0.03 0.01 0.56 -0.13 0.06 34 8 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 6 -0.01 0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.02 36 1 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.06 0.02 0.00 37 1 -0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.06 0.00 -0.00 38 1 -0.01 0.00 -0.00 0.02 -0.01 0.02 0.08 -0.03 0.07 39 1 -0.04 0.01 0.02 -0.05 0.01 0.04 -0.32 0.03 0.25 40 1 -0.04 0.02 -0.01 0.07 -0.01 -0.00 0.36 -0.08 -0.01 41 1 0.16 -0.08 0.03 -0.03 0.04 -0.00 -0.05 0.01 -0.03 42 1 0.13 -0.16 -0.15 -0.10 -0.03 0.05 0.03 0.01 0.01 61 62 63 A A A Frequencies -- 1151.3587 1164.7968 1168.3954 Red. masses -- 3.9471 2.7020 3.2319 Frc consts -- 3.0828 2.1599 2.5995 IR Inten -- 25.4143 38.8470 21.3963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.14 -0.01 -0.11 0.18 -0.03 -0.02 -0.01 0.12 2 8 0.01 0.03 0.01 0.08 -0.03 -0.02 0.02 -0.01 -0.03 3 6 -0.00 -0.05 0.01 -0.02 0.04 -0.02 0.00 0.02 0.00 4 8 -0.00 0.04 -0.02 0.04 -0.06 0.01 0.02 0.00 0.01 5 6 0.03 -0.00 0.08 -0.02 0.11 0.04 -0.05 -0.11 -0.09 6 6 -0.14 0.01 -0.08 -0.04 -0.18 0.06 0.02 0.20 0.05 7 1 -0.26 0.17 -0.08 -0.10 -0.62 0.03 0.23 0.42 0.08 8 8 0.13 0.05 0.01 0.06 0.03 0.00 0.04 -0.04 -0.02 9 6 -0.04 -0.11 0.07 -0.02 -0.04 0.04 -0.09 -0.03 0.07 10 6 0.02 0.02 -0.00 0.04 0.06 0.04 0.10 0.12 0.07 11 6 -0.00 0.22 0.02 0.02 -0.06 -0.02 0.01 -0.19 -0.01 12 8 0.02 -0.10 0.05 0.00 0.01 -0.02 -0.01 0.08 -0.03 13 1 0.04 0.07 -0.03 -0.01 -0.17 0.06 -0.02 0.06 -0.03 14 1 -0.01 0.37 0.04 -0.16 -0.13 -0.04 -0.10 -0.24 -0.02 15 1 0.02 -0.02 -0.01 -0.02 0.17 0.04 0.10 0.24 0.07 16 8 -0.03 -0.01 -0.01 -0.04 -0.03 -0.03 -0.06 -0.05 -0.06 17 1 0.03 0.02 0.04 0.12 0.05 0.06 0.10 0.02 0.03 18 8 -0.15 0.01 -0.14 -0.05 0.00 -0.05 -0.04 0.00 -0.04 19 6 0.18 0.01 0.03 0.07 0.00 -0.00 0.08 0.01 -0.04 20 1 0.24 -0.01 0.17 0.12 -0.01 0.10 0.19 -0.03 0.20 21 1 0.09 0.04 0.15 0.04 0.02 0.09 0.06 0.03 0.19 22 1 -0.23 -0.01 -0.04 -0.15 -0.00 -0.04 -0.37 -0.01 -0.11 23 1 0.02 -0.19 0.22 -0.02 -0.17 0.11 -0.04 -0.08 0.22 24 1 -0.01 0.26 0.08 0.04 -0.05 0.05 -0.07 -0.13 -0.09 25 1 0.09 -0.07 -0.14 0.02 0.16 0.17 -0.09 -0.11 -0.07 26 6 0.01 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.00 0.01 27 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 32 1 0.02 0.01 -0.01 0.00 -0.00 -0.01 0.04 -0.01 -0.05 33 1 -0.05 0.01 -0.00 0.05 -0.01 0.00 -0.01 0.00 -0.01 34 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 6 -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 1 0.01 -0.00 -0.01 0.03 -0.00 -0.03 0.02 -0.00 -0.01 40 1 -0.03 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 41 1 0.04 -0.00 0.01 -0.07 0.02 -0.02 -0.05 0.04 0.00 42 1 -0.09 -0.36 -0.03 -0.14 0.37 -0.02 0.03 -0.09 0.12 64 65 66 A A A Frequencies -- 1185.2438 1186.6054 1189.4297 Red. masses -- 1.2708 1.4306 2.2429 Frc consts -- 1.0518 1.1868 1.8695 IR Inten -- 0.7422 30.3959 36.4625 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.02 0.03 0.14 0.04 0.09 2 8 -0.00 -0.00 -0.00 -0.03 -0.01 0.00 -0.06 -0.02 -0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.03 -0.03 0.04 4 8 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.04 0.06 -0.02 5 6 0.00 -0.00 0.00 0.02 -0.01 0.03 0.06 -0.03 0.07 6 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 -0.10 -0.03 -0.05 7 1 -0.00 -0.00 -0.00 -0.10 -0.01 -0.02 -0.20 -0.03 -0.06 8 8 0.00 0.00 -0.00 0.01 0.01 -0.00 0.05 0.03 0.00 9 6 -0.00 -0.00 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.02 10 6 -0.00 0.00 0.00 -0.03 0.01 0.01 -0.04 0.01 0.03 11 6 -0.00 -0.00 -0.00 -0.02 -0.05 -0.05 -0.05 -0.10 -0.11 12 8 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 13 1 -0.00 0.00 -0.00 0.00 0.05 -0.02 0.00 0.10 -0.04 14 1 0.00 -0.00 -0.00 0.02 -0.07 -0.05 -0.05 -0.13 -0.12 15 1 0.00 0.00 0.00 0.03 -0.03 0.01 0.07 0.03 0.04 16 8 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.01 17 1 0.00 0.00 0.00 0.08 0.04 0.05 0.11 0.06 0.05 18 8 -0.00 -0.00 -0.00 -0.01 -0.05 -0.02 0.00 0.04 0.01 19 6 0.00 0.00 0.00 0.01 0.12 0.02 -0.00 -0.08 -0.00 20 1 -0.00 -0.00 -0.00 -0.50 -0.22 -0.20 0.31 0.15 0.11 21 1 0.00 -0.00 0.00 0.63 -0.11 0.22 -0.42 0.07 -0.17 22 1 -0.00 -0.00 -0.00 -0.03 -0.24 -0.08 0.08 0.16 0.07 23 1 0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.01 0.01 -0.06 24 1 -0.00 0.00 0.00 0.03 0.10 0.03 0.07 0.25 0.08 25 1 0.00 -0.00 -0.00 0.04 -0.03 -0.05 0.12 -0.08 -0.12 26 6 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 27 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 29 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 31 6 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 32 1 0.00 0.00 0.00 0.03 -0.00 -0.04 0.08 -0.00 -0.10 33 1 0.00 0.01 0.00 -0.04 0.01 -0.01 -0.09 0.02 -0.03 34 8 0.01 0.06 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 35 6 -0.03 -0.13 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 36 1 0.50 0.01 0.45 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 37 1 -0.42 0.34 -0.40 0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 0.06 0.26 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 39 1 0.00 0.02 0.00 -0.02 0.00 0.02 -0.04 0.00 0.05 40 1 -0.00 -0.00 -0.00 0.03 -0.01 0.01 0.06 -0.01 0.02 41 1 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.05 0.03 42 1 0.00 0.00 0.00 0.13 0.17 0.05 0.29 0.38 0.12 67 68 69 A A A Frequencies -- 1208.1347 1218.6969 1221.1198 Red. masses -- 1.1696 1.3904 1.3445 Frc consts -- 1.0058 1.2167 1.1812 IR Inten -- 28.0966 7.9872 31.3064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.03 -0.04 2 8 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 3 6 0.01 0.00 -0.02 -0.00 0.00 0.00 -0.02 0.01 -0.01 4 8 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.02 5 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.03 -0.04 6 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.03 7 1 0.02 -0.03 0.01 -0.00 0.00 -0.00 0.01 0.11 0.03 8 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.01 0.00 9 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.05 0.00 10 6 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.05 0.07 11 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 12 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 1 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.01 0.38 -0.18 14 1 -0.03 0.00 0.01 -0.01 0.00 -0.00 0.56 -0.09 0.04 15 1 -0.03 0.01 -0.01 0.00 -0.00 -0.00 0.30 -0.23 0.06 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 17 1 -0.03 -0.01 -0.01 0.00 0.00 -0.00 0.20 0.10 0.13 18 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 -0.05 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.06 20 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.08 0.05 -0.14 21 1 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.06 -0.01 -0.15 22 1 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.27 0.02 0.10 23 1 0.00 0.00 0.01 0.00 -0.00 0.00 -0.05 -0.00 -0.14 24 1 -0.06 -0.02 -0.00 0.01 0.00 0.00 0.16 -0.08 -0.03 25 1 0.03 0.01 0.01 -0.00 -0.00 -0.00 -0.16 0.04 0.08 26 6 -0.02 0.00 0.02 0.01 -0.00 0.00 0.01 -0.00 -0.01 27 6 0.05 -0.01 0.01 -0.00 0.00 -0.02 0.01 -0.00 0.00 28 6 -0.04 0.00 0.03 0.00 0.00 -0.03 -0.01 0.00 0.00 29 6 0.02 -0.01 0.01 -0.06 0.01 0.05 0.00 -0.00 -0.00 30 6 -0.03 0.01 -0.02 -0.02 0.00 0.01 -0.00 0.00 0.00 31 6 0.01 0.00 -0.05 0.03 -0.01 0.01 0.00 -0.00 -0.00 32 1 0.27 -0.00 -0.34 0.05 -0.01 -0.02 -0.00 -0.00 0.00 33 1 -0.39 0.10 -0.09 -0.01 0.00 0.01 -0.04 0.01 -0.00 34 8 -0.03 0.01 0.01 -0.00 -0.01 0.06 -0.00 0.00 0.00 35 6 0.03 -0.01 -0.01 0.07 0.00 -0.12 0.00 -0.00 -0.00 36 1 -0.08 0.03 0.01 -0.38 0.17 0.03 -0.01 0.00 0.00 37 1 -0.09 0.00 0.00 -0.41 0.00 0.00 -0.01 0.00 0.00 38 1 0.08 -0.03 0.07 0.50 -0.18 0.49 0.01 -0.00 0.01 39 1 -0.34 0.02 0.36 0.18 -0.01 -0.24 -0.04 0.00 0.03 40 1 0.56 -0.14 0.11 -0.08 0.02 -0.04 0.05 -0.01 0.01 41 1 0.03 0.01 -0.02 -0.02 0.00 0.00 0.02 -0.05 -0.01 42 1 -0.05 -0.06 -0.02 0.01 0.01 0.00 -0.01 0.10 -0.03 70 71 72 A A A Frequencies -- 1242.2879 1246.7140 1249.9800 Red. masses -- 1.5948 1.9810 1.2467 Frc consts -- 1.4501 1.8141 1.1477 IR Inten -- 33.3558 13.5657 15.4815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 -0.00 0.02 0.00 -0.04 0.05 2 8 -0.00 -0.01 -0.01 0.01 0.00 0.01 0.01 0.00 -0.01 3 6 0.02 -0.02 0.00 -0.08 0.01 0.02 -0.00 0.03 -0.01 4 8 0.00 0.03 -0.02 0.01 -0.01 0.01 -0.00 -0.03 0.03 5 6 0.00 -0.04 0.02 -0.00 -0.01 0.00 -0.01 0.03 -0.04 6 6 -0.02 0.04 0.01 -0.01 0.01 -0.00 -0.02 -0.01 -0.02 7 1 0.09 -0.17 0.00 0.03 0.03 0.00 0.01 0.25 -0.00 8 8 0.04 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 9 6 -0.07 -0.02 0.06 -0.02 -0.00 0.02 -0.03 0.00 0.03 10 6 0.03 0.01 -0.04 0.01 0.00 -0.02 0.02 -0.01 -0.04 11 6 0.03 -0.02 0.04 -0.00 -0.01 -0.00 -0.01 0.00 -0.02 12 8 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.02 0.01 0.01 13 1 -0.01 -0.08 0.04 -0.00 -0.10 0.05 -0.01 -0.24 0.11 14 1 -0.29 -0.14 0.02 -0.16 0.03 -0.01 -0.35 0.18 -0.03 15 1 -0.03 -0.03 -0.04 -0.01 0.01 -0.02 -0.07 0.05 -0.04 16 8 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.03 0.01 0.01 0.01 0.00 -0.00 -0.03 -0.02 -0.03 18 8 0.03 0.01 -0.09 0.01 0.00 -0.02 0.02 0.00 -0.03 19 6 -0.03 -0.01 0.11 -0.01 -0.00 0.03 -0.02 -0.00 0.04 20 1 -0.23 0.06 -0.30 -0.06 0.01 -0.07 -0.09 0.02 -0.12 21 1 -0.06 -0.03 -0.28 -0.01 -0.01 -0.07 -0.02 -0.01 -0.11 22 1 0.49 0.02 0.18 0.12 0.00 0.04 0.19 0.01 0.07 23 1 -0.10 -0.01 -0.03 -0.03 -0.02 0.00 -0.05 -0.06 0.02 24 1 -0.34 0.01 0.00 0.01 0.01 0.01 0.56 0.01 -0.01 25 1 0.27 -0.02 -0.08 0.01 -0.01 -0.01 -0.40 0.00 0.08 26 6 -0.04 0.01 0.02 0.23 -0.05 -0.05 -0.02 0.00 -0.01 27 6 -0.01 0.00 0.00 0.04 -0.00 -0.03 0.00 -0.00 0.01 28 6 0.02 -0.00 0.00 -0.08 0.02 -0.03 0.00 -0.00 0.01 29 6 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.01 0.00 -0.00 30 6 0.01 0.00 -0.01 -0.03 -0.00 0.06 0.00 -0.00 -0.00 31 6 -0.01 0.00 0.00 0.03 -0.00 -0.04 -0.00 -0.00 0.01 32 1 0.02 0.00 -0.03 -0.07 -0.00 0.09 0.00 -0.00 0.00 33 1 0.07 -0.02 -0.00 -0.33 0.07 0.00 0.01 -0.00 -0.00 34 8 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 35 6 -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 -0.02 0.01 -0.03 0.00 -0.00 0.00 39 1 0.05 -0.01 -0.04 -0.26 0.03 0.16 0.02 -0.00 -0.01 40 1 0.00 0.00 0.01 -0.33 0.09 -0.11 0.10 -0.03 0.03 41 1 0.04 0.08 0.01 -0.68 0.15 0.01 0.15 -0.17 -0.01 42 1 -0.01 -0.27 -0.02 0.01 0.07 0.03 -0.06 0.23 0.06 73 74 75 A A A Frequencies -- 1272.1559 1298.1715 1305.2321 Red. masses -- 1.1417 4.9475 1.2815 Frc consts -- 1.0887 4.9124 1.2863 IR Inten -- 10.8683 313.0908 28.7387 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.01 -0.02 -0.08 -0.03 2 8 0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.01 0.00 3 6 -0.00 0.00 -0.00 0.05 0.00 -0.04 0.01 -0.02 0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 5 6 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.03 6 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.03 -0.03 0.08 7 1 -0.06 0.00 -0.00 -0.01 0.02 -0.01 -0.16 0.30 0.11 8 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 9 6 0.00 -0.01 0.06 0.00 0.00 -0.00 -0.02 0.01 0.00 10 6 -0.02 -0.01 0.03 0.00 -0.00 -0.00 0.01 0.01 0.00 11 6 0.01 0.00 -0.05 0.01 0.01 0.00 -0.05 -0.01 -0.01 12 8 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.02 0.01 0.01 13 1 0.00 0.20 -0.11 0.00 0.05 -0.03 -0.01 -0.27 0.12 14 1 0.28 -0.01 -0.03 -0.04 -0.04 -0.00 0.08 0.40 0.01 15 1 -0.15 0.65 0.08 -0.05 -0.04 -0.01 0.13 0.09 0.01 16 8 0.03 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 17 1 -0.46 -0.25 -0.27 0.01 0.01 0.01 -0.04 -0.02 -0.03 18 8 0.01 -0.00 -0.03 0.00 -0.00 0.00 0.01 -0.00 -0.01 19 6 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 20 1 -0.07 0.01 -0.08 0.00 -0.00 0.00 -0.02 0.01 -0.02 21 1 -0.02 -0.00 -0.07 -0.00 0.00 0.00 -0.00 -0.00 -0.02 22 1 0.08 0.00 0.03 -0.01 0.00 -0.00 0.03 0.00 0.01 23 1 0.06 0.04 0.15 -0.01 0.01 -0.02 -0.04 -0.11 0.03 24 1 0.03 0.00 0.00 0.10 0.01 0.00 -0.40 -0.13 -0.05 25 1 -0.03 -0.01 -0.00 -0.08 0.01 0.02 0.30 0.10 0.07 26 6 0.00 -0.00 0.00 -0.03 -0.01 0.11 -0.01 0.01 0.00 27 6 -0.00 0.00 -0.00 -0.14 0.02 0.07 -0.01 0.00 0.00 28 6 0.00 0.00 -0.00 0.13 -0.01 -0.14 0.01 -0.00 -0.00 29 6 0.00 -0.00 0.00 0.36 -0.08 -0.01 0.01 -0.00 -0.00 30 6 -0.00 0.00 0.00 0.02 0.00 -0.04 0.00 -0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.05 0.03 -0.10 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 -0.40 0.04 0.28 -0.01 0.00 0.01 33 1 -0.00 0.00 0.00 -0.12 0.04 -0.09 -0.01 0.00 -0.00 34 8 -0.00 0.00 0.00 -0.26 0.05 0.04 -0.01 0.00 0.00 35 6 0.00 -0.00 0.00 0.14 -0.04 0.05 0.00 -0.00 0.00 36 1 -0.00 0.00 0.00 -0.31 0.06 0.02 -0.01 0.00 0.00 37 1 -0.00 0.00 0.00 -0.31 0.07 0.02 -0.01 0.00 0.00 38 1 0.00 0.00 -0.00 0.06 -0.01 -0.03 0.00 -0.00 -0.00 39 1 -0.00 0.00 0.00 -0.11 0.00 0.14 0.01 -0.00 -0.00 40 1 -0.01 0.00 -0.00 -0.33 0.07 0.05 0.01 0.00 0.01 41 1 -0.02 -0.01 -0.00 -0.01 -0.06 -0.05 0.07 0.12 0.02 42 1 -0.01 -0.00 -0.00 -0.15 -0.02 0.00 0.12 0.49 0.02 76 77 78 A A A Frequencies -- 1331.1891 1342.0440 1347.1477 Red. masses -- 1.2305 1.2868 1.2339 Frc consts -- 1.2847 1.3655 1.3194 IR Inten -- 35.0384 6.0436 8.9845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.00 -0.01 -0.03 0.02 -0.02 -0.00 2 8 -0.01 -0.01 0.01 -0.00 0.00 0.02 0.01 0.00 -0.00 3 6 -0.04 -0.00 0.02 0.04 -0.01 -0.02 -0.00 -0.00 0.02 4 8 0.01 -0.01 0.01 -0.01 0.02 0.01 -0.00 0.03 -0.01 5 6 -0.00 -0.00 0.01 -0.04 -0.01 -0.02 -0.05 -0.03 -0.02 6 6 -0.04 0.02 -0.03 -0.06 -0.01 -0.01 -0.04 -0.02 0.01 7 1 0.29 -0.19 -0.05 0.54 -0.04 0.00 0.50 0.02 0.03 8 8 0.00 -0.01 0.02 0.00 -0.00 0.02 -0.01 0.00 0.02 9 6 0.00 0.01 0.00 0.01 0.03 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 11 6 -0.06 -0.02 0.00 -0.02 -0.00 -0.01 0.02 0.01 -0.01 12 8 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 13 1 -0.01 -0.25 0.10 -0.00 -0.05 0.02 0.00 0.15 -0.06 14 1 0.17 0.16 0.02 0.12 0.13 0.01 -0.02 -0.01 -0.02 15 1 0.19 0.12 0.03 -0.02 0.01 0.01 -0.16 -0.05 -0.01 16 8 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 17 1 0.01 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 18 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 22 1 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 23 1 0.01 -0.07 0.06 -0.01 -0.16 0.06 0.02 -0.05 0.04 24 1 0.12 0.04 0.02 0.23 0.03 -0.01 0.13 0.02 -0.01 25 1 -0.09 -0.03 -0.03 0.25 0.08 0.05 0.45 0.10 0.04 26 6 0.00 0.01 -0.06 0.01 -0.01 0.08 -0.01 0.01 -0.03 27 6 -0.00 -0.00 0.01 0.02 -0.00 -0.00 -0.03 0.01 -0.01 28 6 -0.01 0.00 0.00 0.02 -0.00 -0.02 -0.01 0.00 0.00 29 6 0.02 -0.01 0.01 -0.01 0.01 -0.06 0.01 -0.01 0.07 30 6 0.02 -0.01 0.01 -0.03 0.01 -0.01 0.01 -0.00 0.00 31 6 0.01 -0.00 -0.01 -0.02 0.00 0.02 0.02 -0.00 -0.03 32 1 -0.16 0.01 0.18 0.26 -0.01 -0.30 -0.19 0.01 0.21 33 1 -0.18 0.04 -0.03 0.31 -0.08 0.06 -0.24 0.06 -0.05 34 8 -0.02 0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.02 35 6 0.01 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 36 1 -0.01 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 -0.01 37 1 -0.01 0.00 0.00 -0.03 -0.00 0.00 0.04 0.00 -0.00 38 1 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 39 1 0.07 -0.00 -0.08 -0.20 0.01 0.22 0.17 -0.01 -0.20 40 1 0.15 -0.04 0.04 -0.32 0.08 -0.07 0.26 -0.07 0.04 41 1 0.21 0.21 0.06 -0.06 -0.05 -0.03 -0.08 -0.23 -0.01 42 1 0.61 -0.22 -0.03 0.13 0.02 -0.02 -0.22 0.20 0.00 79 80 81 A A A Frequencies -- 1359.5169 1364.7286 1381.2051 Red. masses -- 1.3323 4.7995 1.2175 Frc consts -- 1.4508 5.2668 1.3685 IR Inten -- 20.9982 14.8105 6.8664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 -0.00 2 8 0.00 0.00 -0.00 -0.02 0.01 0.02 -0.02 -0.01 -0.02 3 6 -0.01 -0.00 0.01 0.10 -0.01 -0.07 -0.01 -0.04 -0.01 4 8 -0.00 0.01 -0.01 -0.02 -0.02 0.03 0.01 -0.02 0.02 5 6 -0.01 -0.00 -0.00 0.01 0.02 -0.00 0.03 0.03 -0.01 6 6 0.00 -0.00 -0.01 0.02 0.00 -0.02 -0.03 -0.01 0.00 7 1 0.20 -0.08 -0.01 -0.06 -0.02 -0.02 0.22 0.05 0.01 8 8 -0.04 0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 9 6 0.01 -0.12 0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 10 6 -0.01 0.02 -0.03 -0.02 0.01 -0.01 0.03 0.00 -0.00 11 6 0.02 0.01 0.03 -0.03 -0.00 0.03 0.07 -0.01 -0.04 12 8 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.03 -0.02 0.02 13 1 0.00 -0.03 0.01 -0.00 -0.20 0.09 0.01 0.34 -0.15 14 1 -0.22 0.00 0.02 -0.00 0.09 0.04 -0.16 0.12 -0.06 15 1 0.37 0.17 0.00 0.38 0.14 0.02 -0.40 -0.13 -0.04 16 8 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.00 0.01 17 1 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.04 0.02 0.02 18 8 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 21 1 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 22 1 -0.03 -0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 0.00 23 1 0.25 0.77 0.01 0.10 0.32 -0.01 0.04 0.13 -0.00 24 1 0.01 0.01 0.00 0.10 0.01 0.00 -0.13 -0.04 -0.01 25 1 0.08 0.02 0.02 -0.17 -0.00 0.02 -0.18 0.01 0.05 26 6 -0.00 0.01 -0.03 0.06 -0.05 0.26 0.01 0.00 0.01 27 6 0.02 -0.01 0.01 -0.16 0.05 -0.11 -0.01 0.00 -0.00 28 6 -0.00 -0.00 0.01 0.06 0.01 -0.12 0.00 -0.00 -0.01 29 6 0.00 0.01 -0.04 -0.02 -0.04 0.30 -0.00 -0.00 0.01 30 6 0.02 -0.01 0.01 -0.17 0.05 -0.08 -0.01 0.00 -0.00 31 6 -0.01 0.00 0.02 0.11 -0.01 -0.12 0.01 0.00 -0.00 32 1 0.01 -0.00 -0.01 0.09 -0.01 -0.10 0.01 -0.00 -0.01 33 1 0.03 -0.01 0.01 0.02 -0.00 -0.04 0.02 -0.01 0.00 34 8 -0.01 0.00 0.01 0.09 -0.01 -0.05 0.00 -0.00 -0.00 35 6 0.01 -0.00 -0.00 -0.07 0.01 0.02 -0.00 0.00 0.00 36 1 -0.03 0.01 0.00 0.18 -0.07 -0.02 0.01 -0.00 -0.00 37 1 -0.03 0.00 0.00 0.19 -0.01 -0.01 0.01 -0.00 -0.00 38 1 0.02 -0.00 0.01 -0.13 0.04 -0.07 -0.01 0.00 -0.00 39 1 -0.04 0.00 0.05 0.08 0.01 -0.17 -0.01 0.00 0.01 40 1 -0.06 0.01 0.00 0.21 -0.04 -0.06 0.00 0.01 -0.00 41 1 0.06 -0.05 0.01 -0.19 0.11 -0.08 0.16 0.64 0.06 42 1 -0.01 0.17 0.01 0.12 -0.11 -0.02 0.17 0.18 0.01 82 83 84 A A A Frequencies -- 1401.0002 1411.8787 1419.6851 Red. masses -- 1.2350 1.2503 1.3981 Frc consts -- 1.4282 1.4685 1.6602 IR Inten -- 20.9257 9.5397 10.9581 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.04 -0.05 -0.00 -0.01 0.06 0.02 2 8 -0.01 -0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.01 3 6 -0.01 -0.05 -0.00 0.01 -0.00 -0.00 -0.02 -0.02 0.01 4 8 0.01 0.00 0.02 0.00 -0.01 0.00 -0.00 0.02 0.01 5 6 -0.05 -0.01 -0.02 0.05 0.01 0.01 -0.07 -0.01 -0.01 6 6 -0.00 -0.03 -0.00 -0.03 0.04 0.00 0.07 -0.07 -0.02 7 1 -0.01 0.16 0.02 0.15 -0.20 -0.01 -0.30 0.31 0.00 8 8 0.01 0.01 -0.00 -0.02 -0.00 0.01 -0.02 0.01 0.00 9 6 0.03 0.01 0.01 -0.03 0.03 -0.07 -0.05 -0.01 -0.05 10 6 -0.06 0.02 -0.00 -0.02 -0.01 0.02 0.05 -0.03 0.01 11 6 0.01 0.06 0.03 -0.02 0.03 0.01 -0.02 -0.01 -0.01 12 8 0.01 0.00 -0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 13 1 0.00 -0.12 0.05 -0.00 -0.09 0.04 0.00 0.02 -0.00 14 1 -0.07 -0.49 0.01 0.07 -0.21 0.01 0.07 0.04 0.00 15 1 0.35 0.04 0.02 0.12 -0.05 0.02 -0.17 -0.01 0.00 16 8 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 17 1 -0.15 -0.08 -0.09 0.03 0.02 0.02 0.18 0.10 0.10 18 8 -0.01 -0.00 0.01 0.02 -0.00 -0.02 0.02 0.00 -0.01 19 6 0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 20 1 -0.01 -0.02 0.00 0.08 0.04 0.05 0.06 0.04 0.03 21 1 -0.02 0.01 0.00 0.09 -0.04 0.00 0.07 -0.03 0.01 22 1 -0.04 -0.01 -0.01 0.16 0.01 0.03 0.12 0.01 0.03 23 1 -0.09 -0.19 -0.14 0.27 -0.14 0.71 0.23 0.18 0.47 24 1 0.21 0.06 0.01 -0.18 -0.01 -0.01 0.32 0.05 0.02 25 1 0.18 0.06 0.05 -0.25 -0.05 0.00 0.37 0.08 0.01 26 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 29 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 32 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 35 6 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 1 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.02 0.00 0.02 40 1 0.00 0.01 0.00 0.01 -0.00 0.00 -0.02 0.01 -0.00 41 1 0.11 0.57 0.06 -0.03 0.09 -0.00 0.11 0.14 0.03 42 1 -0.18 0.04 0.02 -0.22 0.20 0.01 0.05 -0.27 -0.01 85 86 87 A A A Frequencies -- 1426.7616 1431.4384 1444.9892 Red. masses -- 1.6920 1.4471 1.6519 Frc consts -- 2.0293 1.7470 2.0322 IR Inten -- 154.3554 20.4006 22.7483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.01 -0.04 0.04 0.04 -0.06 0.01 -0.00 2 8 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.02 3 6 -0.12 0.03 0.03 -0.04 0.04 0.01 0.08 0.00 -0.02 4 8 0.01 0.02 -0.02 0.00 -0.00 -0.02 -0.01 -0.00 0.01 5 6 -0.04 -0.04 0.01 0.06 0.05 -0.01 -0.02 0.01 -0.00 6 6 0.05 0.07 0.02 -0.05 -0.12 -0.02 0.02 -0.02 -0.01 7 1 -0.19 -0.31 -0.02 0.22 0.58 0.05 -0.08 0.07 -0.00 8 8 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.00 0.01 0.00 9 6 -0.00 -0.00 -0.01 0.01 0.02 -0.01 0.02 -0.04 -0.03 10 6 -0.02 0.05 0.00 -0.04 -0.02 0.00 -0.06 0.16 -0.00 11 6 0.04 0.03 -0.01 0.05 0.04 -0.00 0.04 -0.02 -0.01 12 8 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 13 1 0.00 0.05 -0.03 0.00 0.07 -0.03 -0.00 -0.02 -0.01 14 1 -0.09 -0.23 -0.03 -0.17 -0.31 -0.03 -0.11 0.03 -0.01 15 1 -0.10 -0.21 -0.03 0.15 0.07 0.02 0.00 -0.52 -0.06 16 8 0.01 -0.01 0.01 0.00 0.00 -0.00 0.04 -0.03 0.03 17 1 -0.16 -0.09 -0.09 0.01 0.01 0.01 -0.42 -0.24 -0.24 18 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 19 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.01 20 1 0.03 0.02 0.02 0.00 -0.01 0.01 0.08 0.04 0.07 21 1 0.03 -0.01 0.02 -0.00 0.00 -0.00 0.09 -0.03 0.07 22 1 0.04 0.01 0.01 0.01 -0.01 -0.00 0.12 0.04 0.02 23 1 0.01 -0.09 0.06 0.03 -0.09 0.09 0.11 -0.05 0.18 24 1 0.11 0.05 0.02 -0.34 -0.18 -0.04 0.07 0.01 0.00 25 1 0.17 -0.03 -0.05 -0.08 0.02 0.00 0.03 0.03 0.02 26 6 0.05 -0.01 0.01 0.02 -0.01 -0.00 -0.02 0.00 0.02 27 6 -0.02 0.00 0.02 -0.01 0.00 0.01 0.02 -0.00 -0.02 28 6 0.04 -0.00 -0.06 0.02 -0.00 -0.02 -0.04 0.00 0.03 29 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 -0.00 0.00 30 6 -0.08 0.02 0.02 -0.03 0.01 0.01 0.05 -0.01 -0.02 31 6 0.06 -0.01 -0.03 0.02 -0.00 -0.01 -0.05 0.01 0.01 32 1 -0.01 -0.01 0.05 -0.01 -0.00 0.03 0.02 0.01 -0.07 33 1 0.09 -0.03 0.06 0.03 -0.01 0.02 -0.07 0.02 -0.05 34 8 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 35 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 0.01 0.02 0.00 0.00 0.01 -0.00 -0.01 -0.02 37 1 0.00 -0.02 0.02 -0.00 -0.01 0.01 0.00 0.01 -0.01 38 1 -0.01 0.01 -0.02 -0.00 0.00 -0.01 0.00 -0.00 0.01 39 1 -0.18 0.01 0.19 -0.06 0.00 0.06 0.11 -0.00 -0.13 40 1 -0.07 0.01 0.01 -0.02 -0.00 0.01 -0.01 0.00 -0.03 41 1 0.54 -0.25 0.06 0.12 -0.32 -0.01 -0.30 -0.06 -0.04 42 1 0.24 0.27 0.02 0.29 -0.15 0.04 0.34 -0.06 0.01 88 89 90 A A A Frequencies -- 1452.6420 1460.7374 1477.0130 Red. masses -- 1.6960 1.5546 2.2377 Frc consts -- 2.1086 1.9544 2.8763 IR Inten -- 22.5529 24.7067 16.7896 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.02 0.06 0.07 -0.00 0.05 0.03 0.00 2 8 -0.01 0.00 0.02 -0.00 -0.01 -0.02 0.00 -0.01 -0.02 3 6 0.04 0.00 -0.01 -0.04 -0.00 0.02 -0.11 0.02 -0.01 4 8 -0.00 0.00 0.00 0.01 0.00 -0.00 0.01 0.01 -0.01 5 6 -0.04 -0.02 -0.00 0.01 -0.00 0.00 0.02 0.00 0.01 6 6 0.05 0.04 0.01 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 7 1 -0.18 -0.15 -0.01 0.04 0.01 -0.00 0.06 0.01 0.00 8 8 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.01 0.06 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 10 6 -0.07 -0.10 -0.00 -0.09 0.04 -0.01 -0.01 0.01 -0.00 11 6 0.14 0.01 0.00 0.05 -0.11 0.01 -0.01 -0.03 0.00 12 8 -0.03 -0.02 0.02 -0.01 -0.00 0.02 -0.00 0.00 0.00 13 1 0.01 0.35 -0.15 0.00 0.18 -0.08 0.00 0.02 -0.01 14 1 -0.36 0.10 -0.03 -0.16 0.62 0.02 0.01 0.16 0.01 15 1 0.38 0.33 0.06 0.39 -0.08 0.01 0.07 -0.01 0.00 16 8 -0.02 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.00 -0.00 17 1 0.22 0.13 0.12 -0.11 -0.06 -0.06 -0.02 -0.01 -0.01 18 8 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.00 20 1 -0.00 -0.02 0.03 0.04 0.01 0.06 0.00 -0.00 0.01 21 1 -0.00 -0.00 -0.03 0.04 -0.02 0.02 0.00 -0.00 0.00 22 1 0.02 -0.05 -0.01 0.07 -0.01 0.00 0.00 -0.00 -0.00 23 1 -0.04 -0.25 0.12 0.02 -0.16 0.09 -0.00 -0.02 -0.00 24 1 0.14 0.06 0.01 -0.01 -0.03 0.00 -0.06 -0.08 -0.00 25 1 0.09 0.01 0.01 -0.00 -0.02 -0.03 -0.01 -0.03 -0.07 26 6 -0.01 -0.00 0.02 0.01 0.00 -0.04 0.04 -0.03 0.12 27 6 0.02 -0.00 -0.01 -0.03 0.00 0.02 0.13 -0.02 -0.05 28 6 -0.03 0.00 0.02 0.04 -0.01 -0.02 -0.12 0.03 -0.01 29 6 0.01 -0.00 0.01 -0.02 0.01 -0.02 0.04 -0.03 0.11 30 6 0.04 -0.01 -0.01 -0.05 0.01 0.02 0.10 -0.02 -0.05 31 6 -0.03 0.01 0.01 0.05 -0.01 -0.01 -0.11 0.02 -0.01 32 1 0.02 0.01 -0.06 -0.04 -0.01 0.10 0.06 0.02 -0.22 33 1 -0.05 0.02 -0.04 0.08 -0.03 0.05 -0.26 0.08 -0.14 34 8 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.02 0.01 -0.03 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 36 1 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.09 -0.04 -0.03 37 1 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.10 0.00 -0.02 38 1 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.04 -0.02 0.08 39 1 0.07 -0.00 -0.09 -0.09 0.00 0.13 0.05 0.02 -0.21 40 1 -0.02 0.01 -0.03 0.06 -0.02 0.05 -0.40 0.11 -0.15 41 1 -0.15 -0.04 -0.02 0.12 0.09 0.03 0.60 -0.08 0.03 42 1 0.30 0.11 0.01 -0.38 -0.21 -0.03 -0.23 -0.06 -0.01 91 92 93 A A A Frequencies -- 1500.2496 1504.4263 1514.2901 Red. masses -- 1.2024 1.1651 1.0564 Frc consts -- 1.5945 1.5537 1.4272 IR Inten -- 8.2136 2.2332 2.7221 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 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 0.03 0.00 0.00 0.01 0.00 0.00 8 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 0.01 -0.00 0.05 0.01 0.00 0.01 10 6 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.01 -0.00 11 6 0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.00 14 1 -0.00 -0.01 -0.00 0.02 -0.04 0.00 -0.01 -0.00 0.00 15 1 -0.00 0.00 -0.00 -0.02 0.12 0.00 0.03 0.05 0.00 16 8 -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 0.04 0.02 0.02 0.02 0.01 0.02 18 8 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.01 -0.01 -0.00 19 6 0.00 -0.00 0.00 -0.08 0.01 -0.06 -0.02 -0.06 -0.01 20 1 -0.00 0.00 -0.00 0.29 -0.01 0.50 0.12 0.36 -0.41 21 1 -0.00 0.00 -0.00 0.28 -0.10 0.32 0.33 -0.15 0.34 22 1 -0.00 0.00 -0.00 0.62 -0.03 0.03 -0.11 0.63 0.15 23 1 0.00 0.00 0.00 -0.09 0.04 -0.19 -0.02 -0.00 -0.04 24 1 0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 26 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.01 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 6 0.04 -0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.07 0.01 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.08 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 8 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 35 6 -0.08 0.03 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 36 1 0.50 0.01 0.18 0.00 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.44 -0.27 0.13 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.32 -0.14 0.50 0.00 -0.00 0.00 -0.00 -0.00 -0.00 39 1 -0.12 0.01 0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 -0.06 0.01 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 -0.05 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 42 1 0.02 0.00 0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 94 95 96 A A A Frequencies -- 1521.2535 1533.3547 1534.8598 Red. masses -- 1.0481 1.0970 1.0606 Frc consts -- 1.4290 1.5196 1.4722 IR Inten -- 5.4563 3.4072 37.4110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 2 8 -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 -0.01 0.01 -0.00 0.01 -0.00 -0.00 4 8 0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.01 -0.07 -0.05 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 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 0.02 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 8 -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 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 22 1 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 23 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.19 0.68 -0.03 -0.00 0.00 -0.00 25 1 0.00 0.00 0.00 -0.11 0.17 0.66 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 27 6 0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 28 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 30 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 31 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 32 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 33 1 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.05 0.01 -0.01 34 8 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 35 6 -0.01 -0.06 -0.01 0.00 -0.00 0.00 0.02 0.00 -0.05 36 1 -0.44 0.14 0.16 -0.01 -0.00 -0.01 -0.02 0.32 0.58 37 1 0.46 -0.00 -0.15 -0.00 0.01 -0.01 -0.18 -0.43 0.47 38 1 0.15 0.70 0.10 -0.00 0.00 -0.01 -0.17 0.08 -0.29 39 1 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.02 40 1 0.00 0.00 0.00 -0.02 0.00 -0.00 -0.03 0.01 -0.01 41 1 0.00 0.00 0.00 0.03 -0.04 -0.01 0.00 -0.00 -0.00 42 1 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.00 0.00 -0.00 97 98 99 A A A Frequencies -- 1545.5736 1570.6949 1639.2353 Red. masses -- 1.0511 2.6192 6.3435 Frc consts -- 1.4793 3.8072 10.0429 IR Inten -- 6.2102 63.1676 17.1906 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 2 8 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 -0.06 0.01 0.02 0.04 -0.01 0.03 4 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.01 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 1 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 -0.01 0.00 -0.01 -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 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.02 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 18 8 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.04 -0.01 -0.04 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.39 -0.40 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 -0.43 0.22 0.54 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 0.20 0.32 0.08 -0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.02 -0.03 0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 25 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 -0.00 -0.02 26 6 0.00 -0.00 -0.00 0.15 -0.02 -0.08 -0.10 0.07 -0.32 27 6 0.00 -0.00 -0.00 -0.09 0.03 -0.04 0.12 -0.05 0.17 28 6 -0.00 0.00 0.00 -0.07 0.00 0.09 0.08 0.02 -0.28 29 6 0.00 -0.00 0.00 0.19 -0.04 -0.02 0.02 -0.06 0.36 30 6 -0.00 0.00 -0.00 -0.13 0.04 -0.08 -0.04 0.03 -0.16 31 6 0.00 -0.00 0.00 -0.06 -0.01 0.14 -0.09 -0.02 0.24 32 1 0.00 0.00 0.00 0.34 -0.03 -0.30 0.27 -0.04 -0.15 33 1 0.00 -0.00 0.00 0.42 -0.10 0.02 0.09 0.00 -0.15 34 8 0.00 -0.00 -0.00 -0.05 0.01 0.00 0.02 0.00 -0.04 35 6 -0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.00 -0.00 0.02 36 1 0.00 0.00 0.00 0.18 0.06 0.16 -0.04 -0.01 -0.01 37 1 -0.00 -0.00 0.00 0.13 -0.17 0.12 -0.03 0.03 -0.01 38 1 -0.00 0.00 -0.00 0.07 -0.03 0.12 -0.07 0.03 -0.08 39 1 0.00 0.00 -0.00 0.31 -0.02 -0.30 -0.39 0.06 0.21 40 1 -0.00 0.00 -0.00 0.36 -0.08 0.03 -0.29 0.05 0.11 41 1 0.00 -0.00 0.00 0.03 -0.01 0.03 -0.26 0.05 0.02 42 1 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 100 101 102 A A A Frequencies -- 1678.9492 2958.6647 2979.3203 Red. masses -- 5.8202 1.0833 1.0817 Frc consts -- 9.6663 5.5873 5.6572 IR Inten -- 98.8857 39.9822 12.5164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.08 2 8 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.04 -0.01 -0.01 0.01 0.01 -0.08 0.00 -0.00 -0.01 4 8 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 6 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.05 8 8 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 0.02 11 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 12 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 -0.01 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 0.01 0.01 0.00 -0.07 15 1 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 -0.27 16 8 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 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 24 1 0.01 -0.00 0.00 -0.01 0.00 -0.05 0.01 0.01 -0.16 25 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 26 6 -0.24 0.05 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 0.32 -0.08 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 -0.21 0.03 0.09 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.18 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 -0.31 0.07 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 0.25 -0.04 -0.14 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.16 -0.02 0.35 -0.00 0.00 0.00 -0.00 0.00 -0.00 33 1 0.31 -0.09 0.14 0.00 -0.00 0.00 -0.00 -0.00 0.00 34 8 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 35 6 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.09 0.02 0.06 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.07 -0.07 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.02 -0.01 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 0.09 0.02 -0.25 0.00 -0.00 0.00 0.00 -0.00 -0.00 40 1 -0.41 0.11 -0.09 0.01 0.00 -0.02 0.00 0.00 -0.00 41 1 -0.08 0.02 -0.01 -0.06 -0.08 0.98 -0.00 -0.01 0.15 42 1 0.01 -0.00 0.00 -0.00 0.01 -0.16 -0.04 -0.07 0.93 103 104 105 A A A Frequencies -- 2996.8054 3008.2985 3015.7643 Red. masses -- 1.0822 1.0708 1.0448 Frc consts -- 5.7262 5.7098 5.5986 IR Inten -- 35.6479 62.5720 72.2933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 2 8 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 -0.01 -0.00 0.00 -0.00 4 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.01 0.01 -0.01 -0.07 0.00 -0.00 -0.00 6 6 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 7 1 0.00 -0.00 -0.01 0.00 0.01 -0.10 -0.00 0.00 -0.01 8 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.01 0.01 -0.08 0.00 0.00 -0.01 -0.00 0.00 0.00 11 6 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 12 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 0.01 0.01 -0.17 0.00 0.00 -0.04 0.00 0.00 -0.02 15 1 -0.05 -0.08 0.94 -0.00 -0.01 0.08 0.00 -0.00 -0.00 16 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.05 -0.03 -0.01 20 1 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.55 0.58 0.38 21 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.11 -0.33 0.01 22 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.06 -0.28 23 1 0.08 -0.02 -0.04 0.01 -0.00 -0.01 0.08 -0.02 -0.03 24 1 0.01 0.00 -0.12 -0.06 -0.02 0.95 -0.00 -0.00 0.01 25 1 0.01 -0.02 0.01 -0.04 0.18 -0.08 -0.00 0.00 -0.00 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 34 8 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 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 0.01 -0.00 0.00 0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.00 -0.01 -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 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 0.02 -0.00 -0.01 0.08 -0.00 -0.00 0.00 42 1 -0.01 -0.01 0.23 -0.01 -0.02 0.17 0.00 -0.00 0.00 106 107 108 A A A Frequencies -- 3025.5791 3042.2120 3061.2138 Red. masses -- 1.0348 1.0846 1.0875 Frc consts -- 5.5809 5.9140 6.0043 IR Inten -- 58.7037 31.1912 59.4944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 2 8 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 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 7 1 -0.00 -0.00 0.00 0.00 0.01 -0.11 -0.00 -0.00 0.02 8 8 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 -0.07 0.02 0.03 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 11 6 0.00 -0.00 -0.00 0.01 0.00 -0.08 0.00 -0.00 0.00 12 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 0.00 -0.05 -0.03 0.97 0.00 0.00 -0.04 15 1 0.00 0.00 -0.00 -0.01 -0.01 0.14 0.01 0.01 -0.10 16 8 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 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 20 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.06 -0.06 -0.03 21 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 22 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 23 1 -0.00 0.00 0.00 0.05 -0.02 -0.02 0.88 -0.23 -0.39 24 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 6 0.02 -0.01 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.13 0.60 -0.30 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 -0.11 -0.48 -0.45 0.00 0.00 0.00 -0.00 -0.00 -0.00 38 1 -0.24 0.03 0.18 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.11 -0.00 0.00 -0.01 109 110 111 A A A Frequencies -- 3076.7743 3084.6350 3103.2403 Red. masses -- 1.0842 1.1067 1.0895 Frc consts -- 6.0472 6.2044 6.1816 IR Inten -- 26.0887 42.9410 34.2915 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 -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 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.01 -0.08 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 -0.03 -0.08 0.97 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 9 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 0.10 0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 -0.00 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 8 -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 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 20 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.26 0.27 0.18 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.30 0.74 -0.07 22 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.12 0.41 23 1 -0.01 0.00 0.01 -0.00 0.00 0.00 0.03 -0.01 -0.01 24 1 -0.00 0.00 0.07 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.03 0.11 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 35 6 -0.00 0.00 -0.00 -0.02 -0.09 -0.01 -0.00 -0.00 0.00 36 1 -0.00 -0.00 0.00 0.14 0.60 -0.32 0.00 0.00 -0.00 37 1 0.00 0.00 0.00 0.10 0.50 0.49 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 41 1 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.01 0.08 -0.00 -0.00 0.00 0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3132.4318 3146.4453 3157.9321 Red. masses -- 1.0957 1.1055 1.0997 Frc consts -- 6.3344 6.4481 6.4617 IR Inten -- 26.6957 23.7839 28.1296 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 8 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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.01 -0.08 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 0.01 -0.10 -0.00 0.00 0.00 0.00 0.00 -0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 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 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.00 -0.00 -0.01 -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 8 -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 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.00 0.03 0.05 -0.07 0.00 -0.00 0.00 20 1 -0.00 0.00 0.00 -0.04 0.07 0.02 -0.00 0.00 0.00 21 1 -0.00 -0.00 0.00 -0.17 -0.46 0.03 -0.00 0.00 0.00 22 1 -0.00 -0.00 0.01 -0.12 -0.21 0.83 0.00 0.00 -0.00 23 1 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 24 1 0.01 -0.01 -0.19 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 1 -0.17 0.90 -0.33 0.00 -0.01 0.00 -0.00 0.00 -0.00 26 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 35 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.00 0.07 36 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.18 -0.07 37 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.15 -0.12 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.76 -0.08 -0.57 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.02 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 41 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3181.7618 3207.7535 3222.8900 Red. masses -- 1.0894 1.0876 1.0947 Frc consts -- 6.4977 6.5937 6.6996 IR Inten -- 13.7254 6.0556 8.0443 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 8 -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 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 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 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 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 8 -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 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 23 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.02 0.01 -0.08 -0.00 -0.00 0.00 0.00 -0.00 -0.00 28 6 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 30 6 0.00 0.00 -0.00 0.01 0.01 -0.07 0.01 0.00 -0.05 31 6 -0.00 -0.00 0.00 0.04 -0.01 0.03 -0.05 0.02 -0.04 32 1 -0.00 0.00 -0.01 -0.44 0.16 -0.40 0.56 -0.21 0.50 33 1 -0.01 -0.00 0.03 -0.18 -0.08 0.76 -0.14 -0.06 0.59 34 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 35 6 -0.00 0.00 0.00 -0.00 0.00 0.00 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 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 -0.12 0.04 -0.12 -0.02 0.01 -0.02 0.07 -0.03 0.06 40 1 -0.20 -0.10 0.95 0.01 0.00 -0.03 -0.00 -0.00 0.00 41 1 -0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 118 119 120 A A A Frequencies -- 3227.4130 3720.5531 3739.8322 Red. masses -- 1.0912 1.0657 1.0660 Frc consts -- 6.6970 8.6916 8.7846 IR Inten -- 11.5234 37.7807 33.9560 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 8 -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 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 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 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.01 0.02 13 1 0.00 0.00 -0.00 0.02 -0.01 -0.01 0.94 -0.20 -0.25 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 8 -0.00 -0.00 -0.00 0.02 -0.06 0.01 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 -0.38 0.92 -0.09 0.01 -0.02 0.00 18 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 6 -0.06 0.02 -0.06 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 31 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 32 1 -0.07 0.02 -0.06 -0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.01 0.00 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 35 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 36 1 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 0.69 -0.25 0.64 0.00 -0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.04 -0.02 0.17 -0.00 0.00 0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Molecular mass: 312.12090 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2430.552803 16186.677929 16840.133343 X 0.999973 -0.003993 0.006180 Y 0.004060 0.999934 -0.010756 Z -0.006136 0.010781 0.999923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03564 0.00535 0.00514 Rotational constants (GHZ): 0.74252 0.11150 0.10717 Zero-point vibrational energy 912857.3 (Joules/Mol) 218.17812 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.89 45.81 61.26 96.46 131.28 (Kelvin) 137.72 142.20 198.76 221.11 229.66 269.13 293.37 311.39 346.19 359.78 387.45 391.68 455.73 491.11 508.47 530.31 544.64 558.39 576.96 605.91 612.08 643.21 672.85 730.48 746.76 778.51 799.97 836.31 904.90 919.92 936.92 980.66 1059.63 1079.98 1155.91 1184.38 1219.32 1283.72 1289.58 1349.12 1360.42 1384.33 1415.69 1437.13 1472.37 1484.74 1493.36 1515.29 1525.81 1552.07 1566.25 1598.59 1625.29 1635.45 1648.12 1656.55 1675.88 1681.06 1705.30 1707.26 1711.32 1738.24 1753.43 1756.92 1787.38 1793.74 1798.44 1830.35 1867.78 1877.94 1915.28 1930.90 1938.25 1956.04 1963.54 1987.25 2015.73 2031.38 2042.61 2052.79 2059.52 2079.02 2090.03 2101.68 2125.09 2158.52 2164.53 2178.73 2188.74 2206.16 2208.32 2223.74 2259.88 2358.49 2415.63 4256.86 4286.58 4311.73 4328.27 4339.01 4353.13 4377.06 4404.40 4426.79 4438.10 4464.87 4506.87 4527.03 4543.56 4577.85 4615.24 4637.02 4643.53 5353.05 5380.78 Zero-point correction= 0.347689 (Hartree/Particle) Thermal correction to Energy= 0.368139 Thermal correction to Enthalpy= 0.369083 Thermal correction to Gibbs Free Energy= 0.297446 Sum of electronic and zero-point Energies= -1109.789301 Sum of electronic and thermal Energies= -1109.768851 Sum of electronic and thermal Enthalpies= -1109.767907 Sum of electronic and thermal Free Energies= -1109.839544 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 231.011 78.639 150.774 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.111 Rotational 0.889 2.981 34.848 Vibrational 229.233 72.677 72.815 Vibration 1 0.593 1.986 7.003 Vibration 2 0.594 1.983 5.712 Vibration 3 0.595 1.980 5.136 Vibration 4 0.598 1.970 4.238 Vibration 5 0.602 1.955 3.633 Vibration 6 0.603 1.952 3.540 Vibration 7 0.604 1.950 3.477 Vibration 8 0.614 1.915 2.829 Vibration 9 0.619 1.899 2.626 Vibration 10 0.621 1.892 2.554 Vibration 11 0.632 1.858 2.257 Vibration 12 0.640 1.834 2.098 Vibration 13 0.645 1.816 1.989 Vibration 14 0.658 1.778 1.798 Vibration 15 0.663 1.763 1.730 Vibration 16 0.674 1.730 1.601 Vibration 17 0.675 1.724 1.582 Vibration 18 0.704 1.642 1.327 Vibration 19 0.721 1.593 1.206 Vibration 20 0.730 1.568 1.151 Vibration 21 0.741 1.537 1.086 Vibration 22 0.749 1.516 1.045 Vibration 23 0.756 1.496 1.007 Vibration 24 0.767 1.468 0.959 Vibration 25 0.784 1.424 0.888 Vibration 26 0.787 1.415 0.874 Vibration 27 0.806 1.367 0.805 Vibration 28 0.825 1.322 0.744 Vibration 29 0.863 1.233 0.639 Vibration 30 0.874 1.208 0.612 Vibration 31 0.896 1.159 0.563 Vibration 32 0.911 1.127 0.532 Vibration 33 0.938 1.072 0.483 Q Log10(Q) Ln(Q) Total Bot 0.152930-136 -136.815507 -315.029347 Total V=0 0.128877D+24 23.110176 53.213147 Vib (Bot) 0.765782-152 -152.115895 -350.259792 Vib (Bot) 1 0.124751D+02 1.096044 2.523735 Vib (Bot) 2 0.650263D+01 0.813089 1.872206 Vib (Bot) 3 0.485870D+01 0.686520 1.580772 Vib (Bot) 4 0.307746D+01 0.488193 1.124105 Vib (Bot) 5 0.225278D+01 0.352719 0.812165 Vib (Bot) 6 0.214571D+01 0.331572 0.763472 Vib (Bot) 7 0.207688D+01 0.317412 0.730868 Vib (Bot) 8 0.147263D+01 0.168093 0.387048 Vib (Bot) 9 0.131803D+01 0.119927 0.276141 Vib (Bot) 10 0.126666D+01 0.102661 0.236387 Vib (Bot) 11 0.107107D+01 0.029820 0.068662 Vib (Bot) 12 0.976441D+00 -0.010354 -0.023841 Vib (Bot) 13 0.915307D+00 -0.038433 -0.088496 Vib (Bot) 14 0.814681D+00 -0.089012 -0.204959 Vib (Bot) 15 0.780466D+00 -0.107646 -0.247864 Vib (Bot) 16 0.717935D+00 -0.143915 -0.331376 Vib (Bot) 17 0.709107D+00 -0.149288 -0.343749 Vib (Bot) 18 0.594624D+00 -0.225758 -0.519826 Vib (Bot) 19 0.543527D+00 -0.264779 -0.609676 Vib (Bot) 20 0.520910D+00 -0.283238 -0.652179 Vib (Bot) 21 0.494415D+00 -0.305908 -0.704379 Vib (Bot) 22 0.478123D+00 -0.320460 -0.737888 Vib (Bot) 23 0.463216D+00 -0.334217 -0.769562 Vib (Bot) 24 0.444146D+00 -0.352474 -0.811601 Vib (Bot) 25 0.416585D+00 -0.380297 -0.875665 Vib (Bot) 26 0.411033D+00 -0.386123 -0.889081 Vib (Bot) 27 0.384510D+00 -0.415092 -0.955785 Vib (Bot) 28 0.361390D+00 -0.442024 -1.017798 Vib (Bot) 29 0.321491D+00 -0.492831 -1.134785 Vib (Bot) 30 0.311275D+00 -0.506856 -1.167078 Vib (Bot) 31 0.292504D+00 -0.533868 -1.229277 Vib (Bot) 32 0.280618D+00 -0.551885 -1.270761 Vib (Bot) 33 0.261826D+00 -0.581988 -1.340077 Vib (V=0) 0.645339D+08 7.809788 17.982702 Vib (V=0) 1 0.129851D+02 1.113446 2.563804 Vib (V=0) 2 0.702182D+01 0.846450 1.949023 Vib (V=0) 3 0.538436D+01 0.731134 1.683499 Vib (V=0) 4 0.361781D+01 0.558446 1.285870 Vib (V=0) 5 0.280760D+01 0.448335 1.032330 Vib (V=0) 6 0.270320D+01 0.431878 0.994436 Vib (V=0) 7 0.263622D+01 0.420982 0.969347 Vib (V=0) 8 0.205519D+01 0.312853 0.720371 Vib (V=0) 9 0.190969D+01 0.280962 0.646939 Vib (V=0) 10 0.186178D+01 0.269928 0.621532 Vib (V=0) 11 0.168203D+01 0.225834 0.520003 Vib (V=0) 12 0.159701D+01 0.203308 0.468135 Vib (V=0) 13 0.154297D+01 0.188357 0.433709 Vib (V=0) 14 0.145588D+01 0.163125 0.375610 Vib (V=0) 15 0.142689D+01 0.154391 0.355498 Vib (V=0) 16 0.137489D+01 0.138268 0.318373 Vib (V=0) 17 0.136766D+01 0.135978 0.313101 Vib (V=0) 18 0.127690D+01 0.106158 0.244437 Vib (V=0) 19 0.123853D+01 0.092905 0.213923 Vib (V=0) 20 0.122204D+01 0.087087 0.200524 Vib (V=0) 21 0.120317D+01 0.080327 0.184959 Vib (V=0) 22 0.119181D+01 0.076207 0.175473 Vib (V=0) 23 0.118159D+01 0.072468 0.166864 Vib (V=0) 24 0.116878D+01 0.067733 0.155960 Vib (V=0) 25 0.115080D+01 0.061001 0.140459 Vib (V=0) 26 0.114726D+01 0.059663 0.137378 Vib (V=0) 27 0.113075D+01 0.053367 0.122883 Vib (V=0) 28 0.111693D+01 0.048026 0.110584 Vib (V=0) 29 0.109444D+01 0.039191 0.090241 Vib (V=0) 30 0.108898D+01 0.037018 0.085237 Vib (V=0) 31 0.107927D+01 0.033132 0.076289 Vib (V=0) 32 0.107336D+01 0.030747 0.070798 Vib (V=0) 33 0.106440D+01 0.027107 0.062416 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.216740D+09 8.335938 19.194207 Rotational 0.921403D+07 6.964450 16.036238 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003827 -0.000001405 -0.000000978 2 8 0.000019776 -0.000000890 0.000003225 3 6 -0.000031995 -0.000017251 0.000004133 4 8 0.000011645 0.000011586 -0.000010107 5 6 0.000000146 -0.000000989 0.000008347 6 6 0.000004780 0.000003526 -0.000024257 7 1 0.000000197 0.000000264 0.000003136 8 8 -0.000008943 -0.000000326 0.000014734 9 6 0.000022644 -0.000005151 0.000002085 10 6 -0.000001072 -0.000000841 0.000001101 11 6 -0.000002508 -0.000003031 0.000003757 12 8 0.000002642 0.000004974 -0.000004606 13 1 0.000001463 -0.000000210 0.000001131 14 1 -0.000000404 0.000000246 -0.000001440 15 1 0.000001377 0.000000884 -0.000000976 16 8 -0.000001024 0.000005525 -0.000002431 17 1 -0.000002321 -0.000002692 -0.000000170 18 8 -0.000015214 0.000004388 -0.000005034 19 6 0.000009953 -0.000003685 0.000007241 20 1 -0.000000785 0.000001123 -0.000000886 21 1 -0.000002465 -0.000000393 -0.000000918 22 1 -0.000000929 0.000000295 -0.000000379 23 1 -0.000004726 0.000001160 0.000000925 24 1 0.000000495 0.000000627 -0.000000580 25 1 -0.000000192 0.000001409 -0.000001102 26 6 -0.000008112 0.000026973 0.000001096 27 6 0.000004024 -0.000013975 0.000020608 28 6 0.000012496 -0.000015486 -0.000020656 29 6 -0.000016528 0.000021129 0.000002314 30 6 -0.000000516 -0.000007364 0.000017248 31 6 0.000006229 -0.000012204 -0.000017572 32 1 -0.000000475 0.000000194 0.000000709 33 1 -0.000001369 -0.000000968 -0.000000104 34 8 0.000011272 -0.000000358 0.000000451 35 6 -0.000006287 -0.000000589 0.000002996 36 1 0.000001087 -0.000001182 -0.000001507 37 1 0.000000303 -0.000000582 0.000000898 38 1 -0.000000863 -0.000000526 -0.000000545 39 1 -0.000003510 0.000000904 0.000001635 40 1 0.000000433 0.000001455 -0.000002341 41 1 0.000001868 0.000003352 -0.000001189 42 1 0.000001234 0.000000083 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031995 RMS 0.000008144 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017743 RMS 0.000003434 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 --- 0.00071 0.00319 0.00389 0.00412 0.00413 Eigenvalues --- 0.00471 0.00668 0.00884 0.00913 0.01276 Eigenvalues --- 0.01424 0.01470 0.01733 0.01740 0.01896 Eigenvalues --- 0.01982 0.02103 0.02196 0.02386 0.02758 Eigenvalues --- 0.02780 0.02795 0.03174 0.03549 0.03929 Eigenvalues --- 0.04574 0.04992 0.05321 0.05371 0.05586 Eigenvalues --- 0.05641 0.06158 0.06444 0.06457 0.06587 Eigenvalues --- 0.07027 0.07287 0.07746 0.08100 0.08354 Eigenvalues --- 0.09057 0.09069 0.09143 0.09245 0.09355 Eigenvalues --- 0.09608 0.10179 0.10675 0.11046 0.11367 Eigenvalues --- 0.11668 0.11986 0.12851 0.13439 0.13447 Eigenvalues --- 0.13516 0.14710 0.15721 0.16870 0.17403 Eigenvalues --- 0.17602 0.18318 0.18604 0.18765 0.18864 Eigenvalues --- 0.19033 0.19062 0.19229 0.19803 0.19928 Eigenvalues --- 0.20204 0.20698 0.21765 0.21956 0.22176 Eigenvalues --- 0.22705 0.24644 0.25403 0.25561 0.26790 Eigenvalues --- 0.27649 0.28088 0.28749 0.29566 0.30001 Eigenvalues --- 0.30935 0.31526 0.31764 0.32121 0.32402 Eigenvalues --- 0.32523 0.32673 0.32945 0.32963 0.33042 Eigenvalues --- 0.33699 0.34095 0.34296 0.34624 0.34677 Eigenvalues --- 0.34832 0.35663 0.35894 0.36398 0.36577 Eigenvalues --- 0.36807 0.37636 0.37845 0.38336 0.38374 Eigenvalues --- 0.39157 0.40187 0.42128 0.42798 0.46255 Eigenvalues --- 0.47732 0.50024 0.50431 0.50612 0.54105 Angle between quadratic step and forces= 73.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026457 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69508 0.00000 0.00000 0.00001 0.00001 2.69510 R2 2.89209 0.00000 0.00000 0.00002 0.00002 2.89210 R3 2.86833 0.00000 0.00000 0.00001 0.00001 2.86833 R4 2.08595 0.00000 0.00000 0.00000 0.00000 2.08595 R5 2.70017 -0.00002 0.00000 -0.00010 -0.00010 2.70006 R6 2.67671 0.00002 0.00000 0.00010 0.00010 2.67681 R7 2.83936 0.00001 0.00000 0.00001 0.00001 2.83937 R8 2.08856 -0.00000 0.00000 -0.00000 -0.00000 2.08856 R9 2.70225 -0.00000 0.00000 -0.00002 -0.00002 2.70222 R10 2.87974 0.00000 0.00000 0.00002 0.00002 2.87976 R11 2.08241 0.00000 0.00000 0.00000 0.00000 2.08241 R12 2.06457 0.00000 0.00000 0.00001 0.00001 2.06458 R13 2.07136 0.00000 0.00000 0.00001 0.00001 2.07137 R14 2.69826 -0.00002 0.00000 -0.00007 -0.00007 2.69819 R15 2.67639 -0.00001 0.00000 -0.00003 -0.00003 2.67636 R16 2.91609 -0.00000 0.00000 -0.00000 -0.00000 2.91609 R17 2.66003 0.00000 0.00000 0.00003 0.00003 2.66006 R18 2.07345 -0.00000 0.00000 -0.00001 -0.00001 2.07344 R19 2.89175 -0.00000 0.00000 0.00000 0.00000 2.89176 R20 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 R21 2.67728 0.00000 0.00000 0.00001 0.00001 2.67728 R22 2.69326 -0.00001 0.00000 -0.00002 -0.00002 2.69323 R23 2.07725 0.00000 0.00000 0.00000 0.00000 2.07725 R24 1.83475 0.00000 0.00000 0.00000 0.00000 1.83475 R25 1.83704 0.00000 0.00000 0.00000 0.00000 1.83705 R26 2.68654 -0.00001 0.00000 -0.00004 -0.00004 2.68650 R27 2.07972 0.00000 0.00000 0.00000 0.00000 2.07972 R28 2.06880 0.00000 0.00000 0.00002 0.00002 2.06882 R29 2.06544 0.00000 0.00000 0.00000 0.00000 2.06544 R30 2.63076 0.00002 0.00000 0.00006 0.00006 2.63082 R31 2.65239 -0.00001 0.00000 -0.00005 -0.00005 2.65234 R32 2.64292 -0.00001 0.00000 -0.00005 -0.00005 2.64287 R33 2.05540 0.00000 0.00000 -0.00000 -0.00000 2.05540 R34 2.64297 0.00002 0.00000 0.00006 0.00006 2.64303 R35 2.04813 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R36 2.65555 -0.00001 0.00000 -0.00004 -0.00004 2.65551 R37 2.57817 0.00000 0.00000 -0.00000 -0.00000 2.57817 R38 2.61904 0.00001 0.00000 0.00004 0.00004 2.61909 R39 2.05136 -0.00000 0.00000 -0.00000 -0.00000 2.05136 R40 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R41 2.68076 0.00000 0.00000 -0.00000 -0.00000 2.68076 R42 2.07517 0.00000 0.00000 -0.00000 -0.00000 2.07517 R43 2.07507 0.00000 0.00000 0.00001 0.00001 2.07507 R44 2.06266 -0.00000 0.00000 -0.00000 -0.00000 2.06266 A1 1.91672 0.00000 0.00000 -0.00000 -0.00000 1.91672 A2 1.93061 0.00000 0.00000 -0.00001 -0.00001 1.93060 A3 1.90680 -0.00000 0.00000 -0.00001 -0.00001 1.90679 A4 1.91315 -0.00000 0.00000 0.00002 0.00002 1.91317 A5 1.89878 0.00000 0.00000 -0.00001 -0.00001 1.89878 A6 1.89737 0.00000 0.00000 0.00001 0.00001 1.89738 A7 1.92995 0.00001 0.00000 0.00004 0.00004 1.92999 A8 1.94034 -0.00000 0.00000 -0.00000 -0.00000 1.94034 A9 1.89660 0.00000 0.00000 0.00005 0.00005 1.89665 A10 1.88509 -0.00000 0.00000 0.00004 0.00004 1.88513 A11 1.90036 0.00000 0.00000 -0.00002 -0.00002 1.90034 A12 1.90104 -0.00000 0.00000 -0.00007 -0.00007 1.90097 A13 1.94078 -0.00000 0.00000 0.00000 0.00000 1.94078 A14 1.97887 0.00000 0.00000 -0.00001 -0.00001 1.97887 A15 1.88874 -0.00000 0.00000 0.00001 0.00001 1.88876 A16 1.93464 0.00000 0.00000 0.00002 0.00002 1.93466 A17 1.86315 0.00000 0.00000 0.00001 0.00001 1.86316 A18 1.92132 -0.00000 0.00000 -0.00001 -0.00001 1.92132 A19 1.95794 -0.00000 0.00000 -0.00002 -0.00002 1.95792 A20 1.89762 0.00000 0.00000 -0.00001 -0.00001 1.89760 A21 1.88388 -0.00000 0.00000 -0.00002 -0.00002 1.88387 A22 1.90689 -0.00000 0.00000 -0.00002 -0.00002 1.90687 A23 1.91839 -0.00000 0.00000 0.00000 0.00000 1.91839 A24 1.89838 -0.00000 0.00000 -0.00003 -0.00003 1.89836 A25 1.93045 0.00000 0.00000 0.00003 0.00003 1.93048 A26 1.92515 0.00000 0.00000 0.00003 0.00003 1.92518 A27 1.96498 0.00000 0.00000 0.00003 0.00003 1.96501 A28 1.91913 0.00000 0.00000 0.00005 0.00005 1.91918 A29 1.90901 0.00001 0.00000 0.00006 0.00006 1.90908 A30 1.84220 0.00000 0.00000 0.00003 0.00003 1.84223 A31 1.94381 -0.00001 0.00000 -0.00011 -0.00011 1.94370 A32 1.91855 -0.00000 0.00000 -0.00001 -0.00001 1.91853 A33 1.92848 0.00000 0.00000 -0.00002 -0.00002 1.92847 A34 1.93267 -0.00000 0.00000 -0.00001 -0.00001 1.93266 A35 1.87382 0.00000 0.00000 0.00002 0.00002 1.87384 A36 1.90251 -0.00000 0.00000 -0.00005 -0.00005 1.90246 A37 1.88056 -0.00000 0.00000 0.00001 0.00001 1.88057 A38 1.94663 0.00000 0.00000 0.00002 0.00002 1.94665 A39 1.92631 0.00000 0.00000 0.00001 0.00001 1.92632 A40 1.88451 -0.00000 0.00000 -0.00001 -0.00001 1.88450 A41 1.97409 0.00000 0.00000 -0.00000 -0.00000 1.97408 A42 1.90975 0.00000 0.00000 0.00001 0.00001 1.90976 A43 1.86433 -0.00000 0.00000 0.00001 0.00001 1.86434 A44 1.89991 0.00000 0.00000 -0.00002 -0.00002 1.89989 A45 1.92901 0.00000 0.00000 0.00001 0.00001 1.92902 A46 1.86414 -0.00000 0.00000 -0.00001 -0.00001 1.86413 A47 1.84530 0.00000 0.00000 0.00002 0.00002 1.84532 A48 2.01598 -0.00000 0.00000 -0.00001 -0.00001 2.01598 A49 1.93898 0.00000 0.00000 0.00003 0.00003 1.93901 A50 1.94600 0.00000 0.00000 -0.00000 -0.00000 1.94600 A51 1.85658 0.00000 0.00000 0.00002 0.00002 1.85660 A52 1.90903 -0.00000 0.00000 -0.00000 -0.00000 1.90902 A53 1.89933 -0.00000 0.00000 -0.00001 -0.00001 1.89932 A54 1.91275 -0.00000 0.00000 -0.00004 -0.00004 1.91271 A55 2.11101 -0.00000 0.00000 -0.00003 -0.00003 2.11098 A56 2.09812 0.00000 0.00000 0.00003 0.00003 2.09815 A57 2.07402 -0.00000 0.00000 -0.00000 -0.00000 2.07402 A58 2.11681 0.00000 0.00000 -0.00000 -0.00000 2.11681 A59 2.08989 -0.00000 0.00000 -0.00003 -0.00003 2.08986 A60 2.07648 0.00000 0.00000 0.00003 0.00003 2.07651 A61 2.08309 -0.00000 0.00000 -0.00000 -0.00000 2.08309 A62 2.08536 0.00000 0.00000 0.00004 0.00004 2.08540 A63 2.11473 -0.00000 0.00000 -0.00003 -0.00003 2.11470 A64 2.08977 -0.00000 0.00000 0.00000 0.00000 2.08977 A65 2.17655 -0.00000 0.00000 -0.00002 -0.00002 2.17653 A66 2.01687 0.00000 0.00000 0.00002 0.00002 2.01689 A67 2.09734 0.00000 0.00000 -0.00000 -0.00000 2.09734 A68 2.06690 0.00000 0.00000 0.00001 0.00001 2.06691 A69 2.11894 -0.00000 0.00000 -0.00001 -0.00001 2.11893 A70 2.10534 0.00000 0.00000 0.00001 0.00001 2.10534 A71 2.08183 0.00000 0.00000 0.00001 0.00001 2.08184 A72 2.09602 -0.00000 0.00000 -0.00002 -0.00002 2.09600 A73 2.06437 0.00001 0.00000 0.00003 0.00003 2.06440 A74 1.94755 0.00000 0.00000 -0.00000 -0.00000 1.94755 A75 1.94737 0.00000 0.00000 0.00001 0.00001 1.94738 A76 1.84859 -0.00000 0.00000 -0.00000 -0.00000 1.84859 A77 1.90481 -0.00000 0.00000 -0.00001 -0.00001 1.90480 A78 1.90707 0.00000 0.00000 0.00002 0.00002 1.90709 A79 1.90723 -0.00000 0.00000 -0.00001 -0.00001 1.90722 D1 -1.03417 -0.00000 0.00000 -0.00000 -0.00000 -1.03417 D2 3.13507 -0.00000 0.00000 -0.00002 -0.00002 3.13505 D3 1.04709 -0.00000 0.00000 -0.00002 -0.00002 1.04707 D4 1.00568 -0.00000 0.00000 -0.00002 -0.00002 1.00566 D5 -1.05593 -0.00000 0.00000 0.00003 0.00003 -1.05589 D6 3.11254 -0.00000 0.00000 0.00001 0.00001 3.11255 D7 3.13010 -0.00000 0.00000 -0.00001 -0.00001 3.13009 D8 1.06849 0.00000 0.00000 0.00004 0.00004 1.06853 D9 -1.04623 0.00000 0.00000 0.00001 0.00001 -1.04622 D10 -1.08048 -0.00000 0.00000 0.00000 0.00000 -1.08048 D11 3.14109 0.00000 0.00000 0.00006 0.00006 3.14115 D12 1.02637 0.00000 0.00000 0.00003 0.00003 1.02640 D13 3.09979 0.00000 0.00000 0.00001 0.00001 3.09980 D14 -1.12428 -0.00000 0.00000 0.00002 0.00002 -1.12426 D15 1.03441 0.00000 0.00000 0.00004 0.00004 1.03444 D16 0.98373 0.00000 0.00000 0.00001 0.00001 0.98373 D17 3.04284 -0.00000 0.00000 0.00001 0.00001 3.04285 D18 -1.08166 0.00000 0.00000 0.00003 0.00003 -1.08163 D19 -1.08975 0.00000 0.00000 -0.00000 -0.00000 -1.08975 D20 0.96937 -0.00000 0.00000 0.00000 0.00000 0.96937 D21 3.12805 0.00000 0.00000 0.00002 0.00002 3.12807 D22 1.03490 -0.00000 0.00000 -0.00002 -0.00002 1.03488 D23 3.12606 -0.00000 0.00000 -0.00002 -0.00002 3.12604 D24 -1.04979 0.00000 0.00000 0.00003 0.00003 -1.04976 D25 -1.04269 0.00000 0.00000 0.00003 0.00003 -1.04266 D26 -3.13162 -0.00000 0.00000 -0.00002 -0.00002 -3.13163 D27 1.03246 -0.00000 0.00000 0.00004 0.00004 1.03250 D28 2.01077 0.00000 0.00000 0.00031 0.00031 2.01108 D29 -1.12242 0.00000 0.00000 0.00030 0.00030 -1.12212 D30 -2.15654 0.00000 0.00000 0.00032 0.00032 -2.15621 D31 0.99346 0.00000 0.00000 0.00031 0.00031 0.99377 D32 -0.06186 -0.00000 0.00000 0.00023 0.00023 -0.06163 D33 3.08814 -0.00000 0.00000 0.00021 0.00021 3.08835 D34 1.01166 -0.00000 0.00000 -0.00001 -0.00001 1.01165 D35 -1.09684 -0.00000 0.00000 -0.00002 -0.00002 -1.09686 D36 3.12245 -0.00000 0.00000 -0.00002 -0.00002 3.12243 D37 -0.96839 -0.00000 0.00000 -0.00001 -0.00001 -0.96840 D38 1.09867 -0.00000 0.00000 -0.00006 -0.00006 1.09861 D39 -3.06768 -0.00000 0.00000 -0.00002 -0.00002 -3.06771 D40 1.14837 0.00000 0.00000 0.00001 0.00001 1.14839 D41 -3.06775 -0.00000 0.00000 -0.00004 -0.00004 -3.06779 D42 -0.95092 0.00000 0.00000 0.00000 0.00000 -0.95092 D43 -3.01926 -0.00000 0.00000 -0.00002 -0.00002 -3.01928 D44 -0.95220 -0.00000 0.00000 -0.00007 -0.00007 -0.95227 D45 1.16463 -0.00000 0.00000 -0.00003 -0.00003 1.16460 D46 1.08729 -0.00000 0.00000 -0.00007 -0.00007 1.08722 D47 -3.11736 -0.00000 0.00000 -0.00007 -0.00007 -3.11743 D48 -1.01644 -0.00000 0.00000 -0.00006 -0.00006 -1.01650 D49 -1.04867 0.00000 0.00000 0.00005 0.00005 -1.04862 D50 1.09104 -0.00000 0.00000 -0.00000 -0.00000 1.09103 D51 -3.11714 -0.00000 0.00000 0.00003 0.00003 -3.11712 D52 0.98385 -0.00000 0.00000 -0.00004 -0.00004 0.98380 D53 -1.06479 -0.00000 0.00000 -0.00006 -0.00006 -1.06485 D54 3.13161 -0.00000 0.00000 -0.00006 -0.00006 3.13155 D55 -1.13518 -0.00000 0.00000 -0.00009 -0.00009 -1.13527 D56 3.09937 -0.00000 0.00000 -0.00011 -0.00011 3.09926 D57 1.01258 -0.00000 0.00000 -0.00010 -0.00010 1.01247 D58 3.00469 0.00000 0.00000 0.00002 0.00002 3.00471 D59 0.95606 0.00000 0.00000 -0.00000 -0.00000 0.95605 D60 -1.13074 0.00000 0.00000 0.00000 0.00000 -1.13074 D61 2.43932 0.00000 0.00000 -0.00051 -0.00051 2.43880 D62 -1.71896 0.00000 0.00000 -0.00048 -0.00048 -1.71943 D63 0.41865 -0.00000 0.00000 -0.00058 -0.00058 0.41807 D64 -0.95778 -0.00000 0.00000 0.00002 0.00002 -0.95776 D65 -3.08610 -0.00000 0.00000 0.00003 0.00003 -3.08606 D66 1.11389 -0.00000 0.00000 0.00002 0.00002 1.11391 D67 1.08671 -0.00000 0.00000 0.00005 0.00005 1.08676 D68 -1.04160 -0.00000 0.00000 0.00005 0.00005 -1.04155 D69 -3.12480 -0.00000 0.00000 0.00004 0.00004 -3.12476 D70 -3.07978 0.00000 0.00000 0.00009 0.00009 -3.07970 D71 1.07509 0.00000 0.00000 0.00009 0.00009 1.07518 D72 -1.00812 0.00000 0.00000 0.00008 0.00008 -1.00804 D73 -2.93605 -0.00000 0.00000 -0.00014 -0.00014 -2.93620 D74 -0.79666 -0.00000 0.00000 -0.00018 -0.00018 -0.79684 D75 1.29321 0.00000 0.00000 -0.00014 -0.00014 1.29306 D76 1.03695 0.00000 0.00000 -0.00013 -0.00013 1.03682 D77 3.10780 -0.00000 0.00000 -0.00014 -0.00014 3.10766 D78 -1.11111 -0.00000 0.00000 -0.00015 -0.00015 -1.11126 D79 -0.97029 0.00000 0.00000 -0.00005 -0.00005 -0.97034 D80 1.16405 0.00000 0.00000 -0.00004 -0.00004 1.16402 D81 -3.03468 -0.00000 0.00000 -0.00007 -0.00007 -3.03475 D82 -3.13294 -0.00000 0.00000 -0.00004 -0.00004 -3.13298 D83 0.00965 0.00000 0.00000 -0.00001 -0.00001 0.00964 D84 0.00035 -0.00000 0.00000 -0.00002 -0.00002 0.00033 D85 -3.14024 -0.00000 0.00000 0.00000 0.00000 -3.14023 D86 3.13317 -0.00000 0.00000 0.00002 0.00002 3.13319 D87 -0.01299 -0.00000 0.00000 0.00005 0.00005 -0.01294 D88 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D89 3.13684 0.00000 0.00000 0.00003 0.00003 3.13687 D90 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00010 D91 -3.14001 -0.00000 0.00000 -0.00002 -0.00002 -3.14004 D92 3.14048 -0.00000 0.00000 -0.00001 -0.00001 3.14047 D93 0.00058 -0.00000 0.00000 -0.00005 -0.00005 0.00053 D94 -0.00028 0.00000 0.00000 0.00001 0.00001 -0.00027 D95 -3.14136 0.00000 0.00000 0.00008 0.00008 -3.14129 D96 3.13958 0.00000 0.00000 0.00005 0.00005 3.13964 D97 -0.00150 0.00000 0.00000 0.00012 0.00012 -0.00138 D98 0.00044 -0.00000 0.00000 -0.00003 -0.00003 0.00041 D99 -3.13958 -0.00000 0.00000 -0.00004 -0.00004 -3.13962 D100 3.14157 -0.00000 0.00000 -0.00009 -0.00009 3.14148 D101 0.00154 -0.00000 0.00000 -0.00010 -0.00010 0.00145 D102 0.00451 -0.00000 0.00000 -0.00073 -0.00073 0.00378 D103 -3.13659 -0.00000 0.00000 -0.00067 -0.00067 -3.13726 D104 -0.00020 0.00000 0.00000 0.00002 0.00002 -0.00018 D105 -3.13720 0.00000 0.00000 -0.00001 -0.00001 -3.13721 D106 3.13978 0.00000 0.00000 0.00003 0.00003 3.13980 D107 0.00278 0.00000 0.00000 -0.00000 -0.00000 0.00278 D108 -1.07049 0.00000 0.00000 0.00060 0.00060 -1.06990 D109 1.06551 0.00000 0.00000 0.00059 0.00059 1.06610 D110 3.13915 0.00000 0.00000 0.00058 0.00058 3.13973 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001446 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.401848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4262 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5304 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5179 -DE/DX = 0.0 ! ! R4 R(1,42) 1.1038 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4289 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4165 -DE/DX = 0.0 ! ! R7 R(3,26) 1.5025 -DE/DX = 0.0 ! ! R8 R(3,41) 1.1052 -DE/DX = 0.0 ! ! R9 R(4,5) 1.43 -DE/DX = 0.0 ! ! R10 R(5,6) 1.5239 -DE/DX = 0.0 ! ! R11 R(5,24) 1.102 -DE/DX = 0.0 ! ! R12 R(5,25) 1.0925 -DE/DX = 0.0 ! ! R13 R(6,7) 1.0961 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4279 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4163 -DE/DX = 0.0 ! ! R16 R(9,10) 1.5431 -DE/DX = 0.0 ! ! R17 R(9,18) 1.4076 -DE/DX = 0.0 ! ! R18 R(9,23) 1.0972 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5303 -DE/DX = 0.0 ! ! R20 R(10,15) 1.1024 -DE/DX = 0.0 ! ! R21 R(10,16) 1.4168 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4252 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0992 -DE/DX = 0.0 ! ! R24 R(12,13) 0.9709 -DE/DX = 0.0 ! ! R25 R(16,17) 0.9721 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4217 -DE/DX = 0.0 ! ! R27 R(19,20) 1.1005 -DE/DX = 0.0 ! ! R28 R(19,21) 1.0948 -DE/DX = 0.0 ! ! R29 R(19,22) 1.093 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3921 -DE/DX = 0.0 ! ! R31 R(26,31) 1.4036 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3986 -DE/DX = 0.0 ! ! R33 R(27,40) 1.0877 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3986 -DE/DX = 0.0 ! ! R35 R(28,39) 1.0838 -DE/DX = 0.0 ! ! R36 R(29,30) 1.4053 -DE/DX = 0.0 ! ! R37 R(29,34) 1.3643 -DE/DX = 0.0 ! ! R38 R(30,31) 1.3859 -DE/DX = 0.0 ! ! R39 R(30,33) 1.0855 -DE/DX = 0.0 ! ! R40 R(31,32) 1.0853 -DE/DX = 0.0 ! ! R41 R(34,35) 1.4186 -DE/DX = 0.0 ! ! R42 R(35,36) 1.0981 -DE/DX = 0.0 ! ! R43 R(35,37) 1.0981 -DE/DX = 0.0 ! ! R44 R(35,38) 1.0915 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8198 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.6156 -DE/DX = 0.0 ! ! A3 A(2,1,42) 109.2517 -DE/DX = 0.0 ! ! A4 A(6,1,11) 109.6153 -DE/DX = 0.0 ! ! A5 A(6,1,42) 108.7923 -DE/DX = 0.0 ! ! A6 A(11,1,42) 108.7112 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5782 -DE/DX = 0.0 ! ! A8 A(2,3,4) 111.1735 -DE/DX = 0.0 ! ! A9 A(2,3,26) 108.6672 -DE/DX = 0.0 ! ! A10 A(2,3,41) 108.0079 -DE/DX = 0.0 ! ! A11 A(4,3,26) 108.8827 -DE/DX = 0.0 ! ! A12 A(4,3,41) 108.9215 -DE/DX = 0.0 ! ! A13 A(26,3,41) 111.1985 -DE/DX = 0.0 ! ! A14 A(3,4,5) 113.3811 -DE/DX = 0.0 ! ! A15 A(4,5,6) 108.2171 -DE/DX = 0.0 ! ! A16 A(4,5,24) 110.8469 -DE/DX = 0.0 ! ! A17 A(4,5,25) 106.7504 -DE/DX = 0.0 ! ! A18 A(6,5,24) 110.0838 -DE/DX = 0.0 ! ! A19 A(6,5,25) 112.1818 -DE/DX = 0.0 ! ! A20 A(24,5,25) 108.7253 -DE/DX = 0.0 ! ! A21 A(1,6,5) 107.9385 -DE/DX = 0.0 ! ! A22 A(1,6,7) 109.257 -DE/DX = 0.0 ! ! A23 A(1,6,8) 109.9156 -DE/DX = 0.0 ! ! A24 A(5,6,7) 108.7694 -DE/DX = 0.0 ! ! A25 A(5,6,8) 110.6065 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.303 -DE/DX = 0.0 ! ! A27 A(6,8,9) 112.5849 -DE/DX = 0.0 ! ! A28 A(8,9,10) 109.958 -DE/DX = 0.0 ! ! A29 A(8,9,18) 109.3783 -DE/DX = 0.0 ! ! A30 A(8,9,23) 105.5504 -DE/DX = 0.0 ! ! A31 A(10,9,18) 111.3719 -DE/DX = 0.0 ! ! A32 A(10,9,23) 109.9246 -DE/DX = 0.0 ! ! A33 A(18,9,23) 110.494 -DE/DX = 0.0 ! ! A34 A(9,10,11) 110.734 -DE/DX = 0.0 ! ! A35 A(9,10,15) 107.362 -DE/DX = 0.0 ! ! A36 A(9,10,16) 109.0059 -DE/DX = 0.0 ! ! A37 A(11,10,15) 107.7483 -DE/DX = 0.0 ! ! A38 A(11,10,16) 111.5334 -DE/DX = 0.0 ! ! A39 A(15,10,16) 110.3692 -DE/DX = 0.0 ! ! A40 A(1,11,10) 107.9744 -DE/DX = 0.0 ! ! A41 A(1,11,12) 113.1068 -DE/DX = 0.0 ! ! A42 A(1,11,14) 109.4206 -DE/DX = 0.0 ! ! A43 A(10,11,12) 106.8184 -DE/DX = 0.0 ! ! A44 A(10,11,14) 108.8569 -DE/DX = 0.0 ! ! A45 A(12,11,14) 110.524 -DE/DX = 0.0 ! ! A46 A(11,12,13) 106.8073 -DE/DX = 0.0 ! ! A47 A(10,16,17) 105.728 -DE/DX = 0.0 ! ! A48 A(9,18,19) 115.5074 -DE/DX = 0.0 ! ! A49 A(18,19,20) 111.0952 -DE/DX = 0.0 ! ! A50 A(18,19,21) 111.4978 -DE/DX = 0.0 ! ! A51 A(18,19,22) 106.3742 -DE/DX = 0.0 ! ! A52 A(20,19,21) 109.3792 -DE/DX = 0.0 ! ! A53 A(20,19,22) 108.8233 -DE/DX = 0.0 ! ! A54 A(21,19,22) 109.5924 -DE/DX = 0.0 ! ! A55 A(3,26,27) 120.9522 -DE/DX = 0.0 ! ! A56 A(3,26,31) 120.2135 -DE/DX = 0.0 ! ! A57 A(27,26,31) 118.8326 -DE/DX = 0.0 ! ! A58 A(26,27,28) 121.2845 -DE/DX = 0.0 ! ! A59 A(26,27,40) 119.7419 -DE/DX = 0.0 ! ! A60 A(28,27,40) 118.9735 -DE/DX = 0.0 ! ! A61 A(27,28,29) 119.3522 -DE/DX = 0.0 ! ! A62 A(27,28,39) 119.4824 -DE/DX = 0.0 ! ! A63 A(29,28,39) 121.1653 -DE/DX = 0.0 ! ! A64 A(28,29,30) 119.7348 -DE/DX = 0.0 ! ! A65 A(28,29,34) 124.707 -DE/DX = 0.0 ! ! A66 A(30,29,34) 115.5582 -DE/DX = 0.0 ! ! A67 A(29,30,31) 120.169 -DE/DX = 0.0 ! ! A68 A(29,30,33) 118.4246 -DE/DX = 0.0 ! ! A69 A(31,30,33) 121.4064 -DE/DX = 0.0 ! ! A70 A(26,31,30) 120.6268 -DE/DX = 0.0 ! ! A71 A(26,31,32) 119.2798 -DE/DX = 0.0 ! ! A72 A(30,31,32) 120.0929 -DE/DX = 0.0 ! ! A73 A(29,34,35) 118.2795 -DE/DX = 0.0 ! ! A74 A(34,35,36) 111.5863 -DE/DX = 0.0 ! ! A75 A(34,35,37) 111.5761 -DE/DX = 0.0 ! ! A76 A(34,35,38) 105.9164 -DE/DX = 0.0 ! ! A77 A(36,35,37) 109.1377 -DE/DX = 0.0 ! ! A78 A(36,35,38) 109.2671 -DE/DX = 0.0 ! ! A79 A(37,35,38) 109.2763 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.2533 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) 179.6262 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) 59.9939 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 57.6214 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -60.5001 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 178.3352 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 179.3415 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 61.2201 -DE/DX = 0.0 ! ! D9 D(11,1,6,8) -59.9446 -DE/DX = 0.0 ! ! D10 D(42,1,6,5) -61.9071 -DE/DX = 0.0 ! ! D11 D(42,1,6,7) 179.9714 -DE/DX = 0.0 ! ! D12 D(42,1,6,8) 58.8067 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 177.6049 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -64.4164 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 59.2671 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 56.3634 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 174.342 -DE/DX = 0.0 ! ! D18 D(6,1,11,14) -61.9744 -DE/DX = 0.0 ! ! D19 D(42,1,11,10) -62.4381 -DE/DX = 0.0 ! ! D20 D(42,1,11,12) 55.5406 -DE/DX = 0.0 ! ! D21 D(42,1,11,14) 179.2241 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 59.2954 -DE/DX = 0.0 ! ! D23 D(1,2,3,26) 179.11 -DE/DX = 0.0 ! ! D24 D(1,2,3,41) -60.1487 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -59.7419 -DE/DX = 0.0 ! ! D26 D(26,3,4,5) -179.4283 -DE/DX = 0.0 ! ! D27 D(41,3,4,5) 59.1557 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) 115.2084 -DE/DX = 0.0 ! ! D29 D(2,3,26,31) -64.3098 -DE/DX = 0.0 ! ! D30 D(4,3,26,27) -123.5606 -DE/DX = 0.0 ! ! D31 D(4,3,26,31) 56.9213 -DE/DX = 0.0 ! ! D32 D(41,3,26,27) -3.5442 -DE/DX = 0.0 ! ! D33 D(41,3,26,31) 176.9377 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 57.9637 -DE/DX = 0.0 ! ! D35 D(3,4,5,24) -62.8444 -DE/DX = 0.0 ! ! D36 D(3,4,5,25) 178.9034 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -55.4844 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 62.9494 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -175.7653 -DE/DX = 0.0 ! ! D40 D(24,5,6,1) 65.7969 -DE/DX = 0.0 ! ! D41 D(24,5,6,7) -175.7693 -DE/DX = 0.0 ! ! D42 D(24,5,6,8) -54.4839 -DE/DX = 0.0 ! ! D43 D(25,5,6,1) -172.9908 -DE/DX = 0.0 ! ! D44 D(25,5,6,7) -54.557 -DE/DX = 0.0 ! ! D45 D(25,5,6,8) 66.7284 -DE/DX = 0.0 ! ! D46 D(1,6,8,9) 62.2971 -DE/DX = 0.0 ! ! D47 D(5,6,8,9) -178.6114 -DE/DX = 0.0 ! ! D48 D(7,6,8,9) -58.2378 -DE/DX = 0.0 ! ! D49 D(6,8,9,10) -60.0844 -DE/DX = 0.0 ! ! D50 D(6,8,9,18) 62.5119 -DE/DX = 0.0 ! ! D51 D(6,8,9,23) -178.5992 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 56.3703 -DE/DX = 0.0 ! ! D53 D(8,9,10,15) -61.0078 -DE/DX = 0.0 ! ! D54 D(8,9,10,16) 179.4278 -DE/DX = 0.0 ! ! D55 D(18,9,10,11) -65.041 -DE/DX = 0.0 ! ! D56 D(18,9,10,15) 177.5809 -DE/DX = 0.0 ! ! D57 D(18,9,10,16) 58.0164 -DE/DX = 0.0 ! ! D58 D(23,9,10,11) 172.1561 -DE/DX = 0.0 ! ! D59 D(23,9,10,15) 54.778 -DE/DX = 0.0 ! ! D60 D(23,9,10,16) -64.7865 -DE/DX = 0.0 ! ! D61 D(8,9,18,19) 139.7625 -DE/DX = 0.0 ! ! D62 D(10,9,18,19) -98.489 -DE/DX = 0.0 ! ! D63 D(23,9,18,19) 23.9867 -DE/DX = 0.0 ! ! D64 D(9,10,11,1) -54.8767 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -176.8203 -DE/DX = 0.0 ! ! D66 D(9,10,11,14) 63.821 -DE/DX = 0.0 ! ! D67 D(15,10,11,1) 62.2642 -DE/DX = 0.0 ! ! D68 D(15,10,11,12) -59.6793 -DE/DX = 0.0 ! ! D69 D(15,10,11,14) -179.038 -DE/DX = 0.0 ! ! D70 D(16,10,11,1) -176.4586 -DE/DX = 0.0 ! ! D71 D(16,10,11,12) 61.5979 -DE/DX = 0.0 ! ! D72 D(16,10,11,14) -57.7608 -DE/DX = 0.0 ! ! D73 D(9,10,16,17) -168.2235 -DE/DX = 0.0 ! ! D74 D(11,10,16,17) -45.6452 -DE/DX = 0.0 ! ! D75 D(15,10,16,17) 74.0952 -DE/DX = 0.0 ! ! D76 D(1,11,12,13) 59.4127 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 178.0636 -DE/DX = 0.0 ! ! D78 D(14,11,12,13) -63.6622 -DE/DX = 0.0 ! ! D79 D(9,18,19,20) -55.5935 -DE/DX = 0.0 ! ! D80 D(9,18,19,21) 66.6953 -DE/DX = 0.0 ! ! D81 D(9,18,19,22) -173.8745 -DE/DX = 0.0 ! ! D82 D(3,26,27,28) -179.5044 -DE/DX = 0.0 ! ! D83 D(3,26,27,40) 0.5531 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.0203 -DE/DX = 0.0 ! ! D85 D(31,26,27,40) -179.9222 -DE/DX = 0.0 ! ! D86 D(3,26,31,30) 179.5173 -DE/DX = 0.0 ! ! D87 D(3,26,31,32) -0.744 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.011 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 179.7277 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.0066 -DE/DX = 0.0 ! ! D91 D(26,27,28,39) -179.9096 -DE/DX = 0.0 ! ! D92 D(40,27,28,29) 179.9363 -DE/DX = 0.0 ! ! D93 D(40,27,28,39) 0.0334 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.0163 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.9869 -DE/DX = 0.0 ! ! D96 D(39,28,29,30) 179.8849 -DE/DX = 0.0 ! ! D97 D(39,28,29,34) -0.0857 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.0255 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.8849 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) 179.9987 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.0884 -DE/DX = 0.0 ! ! D102 D(28,29,34,35) 0.2582 -DE/DX = 0.0 ! ! D103 D(30,29,34,35) -179.7135 -DE/DX = 0.0 ! ! D104 D(29,30,31,26) -0.0117 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -179.7483 -DE/DX = 0.0 ! ! D106 D(33,30,31,26) 179.8959 -DE/DX = 0.0 ! ! D107 D(33,30,31,32) 0.1593 -DE/DX = 0.0 ! ! D108 D(29,34,35,36) -61.3348 -DE/DX = 0.0 ! ! D109 D(29,34,35,37) 61.0492 -DE/DX = 0.0 ! ! D110 D(29,34,35,38) 179.86 -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 0.893021D+00 0.226983D+01 0.757135D+01 x 0.953360D-01 0.242320D+00 0.808292D+00 y -0.702054D+00 -0.178444D+01 -0.595227D+01 z 0.543615D+00 0.138173D+01 0.460896D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.179276D+03 0.265660D+02 0.295586D+02 aniso 0.113815D+03 0.168657D+02 0.187656D+02 xx 0.135375D+03 0.200605D+02 0.223204D+02 yx -0.155720D+02 -0.230753D+01 -0.256747D+01 yy 0.159031D+03 0.235659D+02 0.262206D+02 zx 0.172801D+02 0.256064D+01 0.284910D+01 zy -0.234726D+02 -0.347828D+01 -0.387011D+01 zz 0.243422D+03 0.360714D+02 0.401349D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03849476 -0.00340075 -0.02206684 8 -0.33286713 2.07868750 1.66367736 6 2.06688022 2.88864717 2.59966649 8 3.68386139 3.63158785 0.60012351 6 4.16881484 1.65508398 -1.17762939 6 1.64636964 0.76430204 -2.24378516 1 0.76069183 2.33594170 -3.26165257 8 2.00330370 -1.33869757 -3.89623038 6 -0.28908073 -2.19479588 -4.98027789 6 -2.13272230 -3.02870838 -2.88047783 6 -2.58829514 -0.87624210 -1.00389040 8 -4.18733837 -1.85397396 0.93020626 1 -4.42845243 -0.50583239 2.15114194 1 -3.52058433 0.69296558 -1.99554768 1 -1.22834992 -4.59356051 -1.84458979 8 -4.41868501 -3.85309782 -4.00412229 1 -5.62273886 -4.01044182 -2.62563456 8 -1.33481647 -0.25971173 -6.47615329 6 -2.42639261 -1.05466070 -8.79865359 1 -1.05483817 -2.11715150 -9.94547391 1 -4.10814296 -2.21846158 -8.48685945 1 -2.95291812 0.66548349 -9.81349188 1 0.22603535 -3.82316245 -6.15597408 1 5.16138152 0.06676211 -0.26742895 1 5.39305836 2.45349564 -2.63578434 6 1.66687656 5.10436921 4.32956009 6 2.23435227 4.93927926 6.89307689 6 1.84901162 6.98717709 8.51870105 6 0.87481330 9.24492631 7.54979578 6 0.29766249 9.42813737 4.96420851 6 0.69074566 7.38028694 3.37953809 1 0.25144159 7.52684894 1.38162953 1 -0.45303979 11.20037432 4.25448535 8 0.41898291 11.36504888 8.94416281 6 0.97373996 11.30433067 11.56619521 1 -0.14932047 9.86376801 12.55100818 1 2.98883882 10.94960704 11.91180511 1 0.47622257 13.16949593 12.29297375 1 2.31263387 6.79876297 10.50474595 1 2.99435800 3.18968617 7.65858401 1 2.93842295 1.28523225 3.61532798 1 0.86588463 -1.58642445 0.99149366 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.893021D+00 0.226983D+01 0.757135D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.893021D+00 0.226983D+01 0.757135D+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 0.179276D+03 0.265660D+02 0.295586D+02 aniso 0.113815D+03 0.168657D+02 0.187656D+02 xx 0.131656D+03 0.195094D+02 0.217071D+02 yx -0.389929D+01 -0.577815D+00 -0.642906D+00 yy 0.188813D+03 0.279792D+02 0.311311D+02 zx 0.116088D+02 0.172025D+01 0.191404D+01 zy 0.475766D+02 0.705012D+01 0.784432D+01 zz 0.217359D+03 0.322093D+02 0.358377D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\22-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\Sugar product C15H20O7\\0,1\C,-0.0215667501,0.0070092047,-0.00 6348461\O,-0.0235248545,-0.0239060698,1.4194923402\C,1.31260794,-0.083 0940344,1.9223891788\O,2.0697653834,1.0354967849,1.4960036248\C,2.1695 771911,1.144358243,0.0736823439\C,0.759390673,1.2279720463,-0.49783682 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IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 3 hours 41 minutes 41.8 seconds. Elapsed time: 0 days 0 hours 18 minutes 30.0 seconds. File lengths (MBytes): RWF= 643 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:00:14 2020.