Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/537418/Gau-20641.inp" -scrdir="/scratch/webmo-13362/537418/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20642. 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 25-Oct-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; ------------------- Manno mono 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 O 10 B14 11 A13 1 D12 0 H 15 B15 10 A14 11 D13 0 H 10 B16 11 A15 1 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 1.4359 B2 1.43872 B3 1.4235 B4 1.41484 B5 1.53925 B6 1.11968 B7 1.44652 B8 1.44683 B9 1.54344 B10 1.53828 B11 1.40714 B12 0.94169 B13 1.11815 B14 1.41018 B15 0.94446 B16 1.11838 B17 1.4255 B18 1.41654 B19 1.11518 B20 1.11568 B21 1.1154 B22 1.1258 B23 1.11757 B24 1.11802 B25 1.52313 B26 1.3438 B27 1.34268 B28 1.34756 B29 1.34782 B30 1.34318 B31 1.10352 B32 1.10392 B33 1.37526 B34 1.41525 B35 1.11619 B36 1.11567 B37 1.11512 B38 1.10225 B39 1.10376 B40 1.11925 B41 1.11831 A1 100.68296 A2 107.94216 A3 110.18256 A4 113.82719 A5 109.94993 A6 110.48307 A7 104.72337 A8 115.17541 A9 108.19112 A10 109.84911 A11 107.07235 A12 112.02307 A13 107.83044 A14 105.60291 A15 109.47387 A16 111.52311 A17 113.91345 A18 110.443 A19 110.67444 A20 107.51435 A21 108.0951 A22 111.83251 A23 111.02424 A24 109.01638 A25 121.15166 A26 121.42754 A27 121.91473 A28 115.83871 A29 121.46404 A30 119.91259 A31 118.64878 A32 118.70022 A33 118.81735 A34 110.41645 A35 110.37624 A36 107.71221 A37 121.23967 A38 119.81759 A39 112.98052 A40 109.3223 D1 74.8953 D2 -75.56838 D3 -63.27514 D4 -65.88517 D5 169.39372 D6 68.39273 D7 -57.32453 D8 179.26858 D9 -60.12943 D10 82.00752 D11 59.38551 D12 71.93638 D13 45.08219 D14 -172.4626 D15 69.06582 D16 62.91535 D17 -67.75142 D18 55.43787 D19 174.19725 D20 -173.37876 D21 79.03107 D22 -160.76792 D23 -163.66613 D24 102.13719 D25 -179.83401 D26 0.16379 D27 0.25642 D28 -77.03038 D29 0.02621 D30 179.85203 D31 -179.97181 D32 -179.86181 D33 -62.5855 D34 61.66966 D35 179.47302 D36 -179.63882 D37 0.0632 D38 -46.60316 D39 62.465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4359 estimate D2E/DX2 ! ! R2 R(1,6) 1.5392 estimate D2E/DX2 ! ! R3 R(1,11) 1.5383 estimate D2E/DX2 ! ! R4 R(1,42) 1.1183 estimate D2E/DX2 ! ! R5 R(2,3) 1.4387 estimate D2E/DX2 ! ! R6 R(3,4) 1.4235 estimate D2E/DX2 ! ! R7 R(3,26) 1.5231 estimate D2E/DX2 ! ! R8 R(3,41) 1.1192 estimate D2E/DX2 ! ! R9 R(4,5) 1.4148 estimate D2E/DX2 ! ! R10 R(5,6) 1.5469 estimate D2E/DX2 ! ! R11 R(5,24) 1.1176 estimate D2E/DX2 ! ! R12 R(5,25) 1.118 estimate D2E/DX2 ! ! R13 R(6,7) 1.1197 estimate D2E/DX2 ! ! R14 R(6,8) 1.4465 estimate D2E/DX2 ! ! R15 R(8,9) 1.4468 estimate D2E/DX2 ! ! R16 R(9,10) 1.5434 estimate D2E/DX2 ! ! R17 R(9,18) 1.4255 estimate D2E/DX2 ! ! R18 R(9,23) 1.1258 estimate D2E/DX2 ! ! R19 R(10,11) 1.5267 estimate D2E/DX2 ! ! R20 R(10,15) 1.4102 estimate D2E/DX2 ! ! R21 R(10,17) 1.1184 estimate D2E/DX2 ! ! R22 R(11,12) 1.4071 estimate D2E/DX2 ! ! R23 R(11,14) 1.1182 estimate D2E/DX2 ! ! R24 R(12,13) 0.9417 estimate D2E/DX2 ! ! R25 R(15,16) 0.9445 estimate D2E/DX2 ! ! R26 R(18,19) 1.4165 estimate D2E/DX2 ! ! R27 R(19,20) 1.1152 estimate D2E/DX2 ! ! R28 R(19,21) 1.1157 estimate D2E/DX2 ! ! R29 R(19,22) 1.1154 estimate D2E/DX2 ! ! R30 R(26,27) 1.3438 estimate D2E/DX2 ! ! R31 R(26,31) 1.3432 estimate D2E/DX2 ! ! R32 R(27,28) 1.3427 estimate D2E/DX2 ! ! R33 R(27,40) 1.1038 estimate D2E/DX2 ! ! R34 R(28,29) 1.3476 estimate D2E/DX2 ! ! R35 R(28,39) 1.1023 estimate D2E/DX2 ! ! R36 R(29,30) 1.3478 estimate D2E/DX2 ! ! R37 R(29,34) 1.3753 estimate D2E/DX2 ! ! R38 R(30,31) 1.3411 estimate D2E/DX2 ! ! R39 R(30,33) 1.1039 estimate D2E/DX2 ! ! R40 R(31,32) 1.1035 estimate D2E/DX2 ! ! R41 R(34,35) 1.4152 estimate D2E/DX2 ! ! R42 R(35,36) 1.1162 estimate D2E/DX2 ! ! R43 R(35,37) 1.1157 estimate D2E/DX2 ! ! R44 R(35,38) 1.1151 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.8272 estimate D2E/DX2 ! ! A2 A(2,1,11) 108.1911 estimate D2E/DX2 ! ! A3 A(2,1,42) 109.3223 estimate D2E/DX2 ! ! A4 A(6,1,11) 105.9368 estimate D2E/DX2 ! ! A5 A(6,1,42) 111.7501 estimate D2E/DX2 ! ! A6 A(11,1,42) 107.5158 estimate D2E/DX2 ! ! A7 A(1,2,3) 100.683 estimate D2E/DX2 ! ! A8 A(2,3,4) 107.9422 estimate D2E/DX2 ! ! A9 A(2,3,26) 109.0164 estimate D2E/DX2 ! ! A10 A(2,3,41) 112.9805 estimate D2E/DX2 ! ! A11 A(4,3,26) 111.6392 estimate D2E/DX2 ! ! A12 A(4,3,41) 109.7153 estimate D2E/DX2 ! ! A13 A(26,3,41) 105.5923 estimate D2E/DX2 ! ! A14 A(3,4,5) 110.1826 estimate D2E/DX2 ! ! A15 A(4,5,6) 109.7271 estimate D2E/DX2 ! ! A16 A(4,5,24) 108.9886 estimate D2E/DX2 ! ! A17 A(4,5,25) 107.5348 estimate D2E/DX2 ! ! A18 A(6,5,24) 111.8325 estimate D2E/DX2 ! ! A19 A(6,5,25) 111.0242 estimate D2E/DX2 ! ! A20 A(24,5,25) 107.6046 estimate D2E/DX2 ! ! A21 A(1,6,5) 109.267 estimate D2E/DX2 ! ! A22 A(1,6,7) 109.9499 estimate D2E/DX2 ! ! A23 A(1,6,8) 110.4831 estimate D2E/DX2 ! ! A24 A(5,6,7) 105.4418 estimate D2E/DX2 ! ! A25 A(5,6,8) 109.0719 estimate D2E/DX2 ! ! A26 A(7,6,8) 112.4673 estimate D2E/DX2 ! ! A27 A(6,8,9) 104.7234 estimate D2E/DX2 ! ! A28 A(8,9,10) 115.1754 estimate D2E/DX2 ! ! A29 A(8,9,18) 111.5231 estimate D2E/DX2 ! ! A30 A(8,9,23) 108.0951 estimate D2E/DX2 ! ! A31 A(10,9,18) 110.0854 estimate D2E/DX2 ! ! A32 A(10,9,23) 104.2242 estimate D2E/DX2 ! ! A33 A(18,9,23) 107.1644 estimate D2E/DX2 ! ! A34 A(9,10,11) 112.1933 estimate D2E/DX2 ! ! A35 A(9,10,15) 110.1995 estimate D2E/DX2 ! ! A36 A(9,10,17) 110.3547 estimate D2E/DX2 ! ! A37 A(11,10,15) 107.8304 estimate D2E/DX2 ! ! A38 A(11,10,17) 109.4739 estimate D2E/DX2 ! ! A39 A(15,10,17) 106.6028 estimate D2E/DX2 ! ! A40 A(1,11,10) 107.4525 estimate D2E/DX2 ! ! A41 A(1,11,12) 109.8491 estimate D2E/DX2 ! ! A42 A(1,11,14) 112.0231 estimate D2E/DX2 ! ! A43 A(10,11,12) 109.4936 estimate D2E/DX2 ! ! A44 A(10,11,14) 110.4211 estimate D2E/DX2 ! ! A45 A(12,11,14) 107.5927 estimate D2E/DX2 ! ! A46 A(11,12,13) 107.0723 estimate D2E/DX2 ! ! A47 A(10,15,16) 105.6029 estimate D2E/DX2 ! ! A48 A(9,18,19) 113.9134 estimate D2E/DX2 ! ! A49 A(18,19,20) 110.443 estimate D2E/DX2 ! ! A50 A(18,19,21) 110.6744 estimate D2E/DX2 ! ! A51 A(18,19,22) 107.5144 estimate D2E/DX2 ! ! A52 A(20,19,21) 110.8906 estimate D2E/DX2 ! ! A53 A(20,19,22) 108.3672 estimate D2E/DX2 ! ! A54 A(21,19,22) 108.8462 estimate D2E/DX2 ! ! A55 A(3,26,27) 121.1517 estimate D2E/DX2 ! ! A56 A(3,26,31) 121.464 estimate D2E/DX2 ! ! A57 A(27,26,31) 117.3793 estimate D2E/DX2 ! ! A58 A(26,27,28) 121.4275 estimate D2E/DX2 ! ! A59 A(26,27,40) 119.8176 estimate D2E/DX2 ! ! A60 A(28,27,40) 118.7548 estimate D2E/DX2 ! ! A61 A(27,28,29) 121.9147 estimate D2E/DX2 ! ! A62 A(27,28,39) 116.8455 estimate D2E/DX2 ! ! A63 A(29,28,39) 121.2397 estimate D2E/DX2 ! ! A64 A(28,29,30) 115.8387 estimate D2E/DX2 ! ! A65 A(28,29,34) 125.4606 estimate D2E/DX2 ! ! A66 A(30,29,34) 118.7002 estimate D2E/DX2 ! ! A67 A(29,30,31) 122.7532 estimate D2E/DX2 ! ! A68 A(29,30,33) 118.5979 estimate D2E/DX2 ! ! A69 A(31,30,33) 118.6488 estimate D2E/DX2 ! ! A70 A(26,31,30) 120.6827 estimate D2E/DX2 ! ! A71 A(26,31,32) 119.9126 estimate D2E/DX2 ! ! A72 A(30,31,32) 119.4046 estimate D2E/DX2 ! ! A73 A(29,34,35) 118.8173 estimate D2E/DX2 ! ! A74 A(34,35,36) 110.4165 estimate D2E/DX2 ! ! A75 A(34,35,37) 110.3762 estimate D2E/DX2 ! ! A76 A(34,35,38) 107.7122 estimate D2E/DX2 ! ! A77 A(36,35,37) 111.9039 estimate D2E/DX2 ! ! A78 A(36,35,38) 108.1912 estimate D2E/DX2 ! ! A79 A(37,35,38) 108.0951 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -63.2751 estimate D2E/DX2 ! ! D2 D(11,1,2,3) 179.2686 estimate D2E/DX2 ! ! D3 D(42,1,2,3) 62.465 estimate D2E/DX2 ! ! D4 D(2,1,6,5) 49.3886 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -65.8852 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 169.3937 estimate D2E/DX2 ! ! D7 D(11,1,6,5) 168.1407 estimate D2E/DX2 ! ! D8 D(11,1,6,7) 52.867 estimate D2E/DX2 ! ! D9 D(11,1,6,8) -71.8542 estimate D2E/DX2 ! ! D10 D(42,1,6,5) -75.057 estimate D2E/DX2 ! ! D11 D(42,1,6,7) 169.6692 estimate D2E/DX2 ! ! D12 D(42,1,6,8) 44.9481 estimate D2E/DX2 ! ! D13 D(2,1,11,10) -179.1674 estimate D2E/DX2 ! ! D14 D(2,1,11,12) -60.1294 estimate D2E/DX2 ! ! D15 D(2,1,11,14) 59.3855 estimate D2E/DX2 ! ! D16 D(6,1,11,10) 58.4164 estimate D2E/DX2 ! ! D17 D(6,1,11,12) 177.4544 estimate D2E/DX2 ! ! D18 D(6,1,11,14) -63.0306 estimate D2E/DX2 ! ! D19 D(42,1,11,10) -61.2024 estimate D2E/DX2 ! ! D20 D(42,1,11,12) 57.8356 estimate D2E/DX2 ! ! D21 D(42,1,11,14) 177.3506 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 74.8953 estimate D2E/DX2 ! ! D23 D(1,2,3,26) -163.6661 estimate D2E/DX2 ! ! D24 D(1,2,3,41) -46.6032 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -75.5684 estimate D2E/DX2 ! ! D26 D(26,3,4,5) 164.6351 estimate D2E/DX2 ! ! D27 D(41,3,4,5) 47.9336 estimate D2E/DX2 ! ! D28 D(2,3,26,27) 102.1372 estimate D2E/DX2 ! ! D29 D(2,3,26,31) -77.0304 estimate D2E/DX2 ! ! D30 D(4,3,26,27) -138.7013 estimate D2E/DX2 ! ! D31 D(4,3,26,31) 42.1311 estimate D2E/DX2 ! ! D32 D(41,3,26,27) -19.525 estimate D2E/DX2 ! ! D33 D(41,3,26,31) 161.3074 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 55.4407 estimate D2E/DX2 ! ! D35 D(3,4,5,24) -67.3252 estimate D2E/DX2 ! ! D36 D(3,4,5,25) 176.3048 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -42.0355 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 76.0985 estimate D2E/DX2 ! ! D39 D(4,5,6,8) -162.9043 estimate D2E/DX2 ! ! D40 D(24,5,6,1) 79.0311 estimate D2E/DX2 ! ! D41 D(24,5,6,7) -162.8349 estimate D2E/DX2 ! ! D42 D(24,5,6,8) -41.8377 estimate D2E/DX2 ! ! D43 D(25,5,6,1) -160.7679 estimate D2E/DX2 ! ! D44 D(25,5,6,7) -42.6339 estimate D2E/DX2 ! ! D45 D(25,5,6,8) 78.3633 estimate D2E/DX2 ! ! D46 D(1,6,8,9) 68.3927 estimate D2E/DX2 ! ! D47 D(5,6,8,9) -171.485 estimate D2E/DX2 ! ! D48 D(7,6,8,9) -54.8798 estimate D2E/DX2 ! ! D49 D(6,8,9,10) -57.3245 estimate D2E/DX2 ! ! D50 D(6,8,9,18) 69.0658 estimate D2E/DX2 ! ! D51 D(6,8,9,23) -173.3788 estimate D2E/DX2 ! ! D52 D(8,9,10,11) 50.9851 estimate D2E/DX2 ! ! D53 D(8,9,10,15) -69.1783 estimate D2E/DX2 ! ! D54 D(8,9,10,17) 173.3549 estimate D2E/DX2 ! ! D55 D(18,9,10,11) -76.1366 estimate D2E/DX2 ! ! D56 D(18,9,10,15) 163.7 estimate D2E/DX2 ! ! D57 D(18,9,10,17) 46.2332 estimate D2E/DX2 ! ! D58 D(23,9,10,11) 169.2273 estimate D2E/DX2 ! ! D59 D(23,9,10,15) 49.0638 estimate D2E/DX2 ! ! D60 D(23,9,10,17) -68.4029 estimate D2E/DX2 ! ! D61 D(8,9,18,19) 62.9154 estimate D2E/DX2 ! ! D62 D(10,9,18,19) -167.9536 estimate D2E/DX2 ! ! D63 D(23,9,18,19) -55.2002 estimate D2E/DX2 ! ! D64 D(9,10,11,1) -49.5942 estimate D2E/DX2 ! ! D65 D(9,10,11,12) -168.86 estimate D2E/DX2 ! ! D66 D(9,10,11,14) 72.8506 estimate D2E/DX2 ! ! D67 D(15,10,11,1) 71.9364 estimate D2E/DX2 ! ! D68 D(15,10,11,12) -47.3295 estimate D2E/DX2 ! ! D69 D(15,10,11,14) -165.6189 estimate D2E/DX2 ! ! D70 D(17,10,11,1) -172.4626 estimate D2E/DX2 ! ! D71 D(17,10,11,12) 68.2715 estimate D2E/DX2 ! ! D72 D(17,10,11,14) -50.0179 estimate D2E/DX2 ! ! D73 D(9,10,15,16) 167.8432 estimate D2E/DX2 ! ! D74 D(11,10,15,16) 45.0822 estimate D2E/DX2 ! ! D75 D(17,10,15,16) -72.3913 estimate D2E/DX2 ! ! D76 D(1,11,12,13) 82.0075 estimate D2E/DX2 ! ! D77 D(10,11,12,13) -160.2152 estimate D2E/DX2 ! ! D78 D(14,11,12,13) -40.1797 estimate D2E/DX2 ! ! D79 D(9,18,19,20) -67.7514 estimate D2E/DX2 ! ! D80 D(9,18,19,21) 55.4379 estimate D2E/DX2 ! ! D81 D(9,18,19,22) 174.1973 estimate D2E/DX2 ! ! D82 D(3,26,27,28) -179.834 estimate D2E/DX2 ! ! D83 D(3,26,27,40) 0.0632 estimate D2E/DX2 ! ! D84 D(31,26,27,28) -0.6336 estimate D2E/DX2 ! ! D85 D(31,26,27,40) 179.2636 estimate D2E/DX2 ! ! D86 D(3,26,31,30) 179.8842 estimate D2E/DX2 ! ! D87 D(3,26,31,32) 0.0262 estimate D2E/DX2 ! ! D88 D(27,26,31,30) 0.6864 estimate D2E/DX2 ! ! D89 D(27,26,31,32) -179.1715 estimate D2E/DX2 ! ! D90 D(26,27,28,29) 0.1638 estimate D2E/DX2 ! ! D91 D(26,27,28,39) -179.9366 estimate D2E/DX2 ! ! D92 D(40,27,28,29) -179.7345 estimate D2E/DX2 ! ! D93 D(40,27,28,39) 0.1651 estimate D2E/DX2 ! ! D94 D(27,28,29,30) 0.2564 estimate D2E/DX2 ! ! D95 D(27,28,29,34) -179.9886 estimate D2E/DX2 ! ! D96 D(39,28,29,30) -179.6388 estimate D2E/DX2 ! ! D97 D(39,28,29,34) 0.1161 estimate D2E/DX2 ! ! D98 D(28,29,30,31) -0.1994 estimate D2E/DX2 ! ! D99 D(28,29,30,33) 179.6685 estimate D2E/DX2 ! ! D100 D(34,29,30,31) -179.9718 estimate D2E/DX2 ! ! D101 D(34,29,30,33) -0.1039 estimate D2E/DX2 ! ! D102 D(28,29,34,35) 0.3896 estimate D2E/DX2 ! ! D103 D(30,29,34,35) -179.8618 estimate D2E/DX2 ! ! D104 D(29,30,31,26) -0.2802 estimate D2E/DX2 ! ! D105 D(29,30,31,32) 179.5785 estimate D2E/DX2 ! ! D106 D(33,30,31,26) 179.852 estimate D2E/DX2 ! ! D107 D(33,30,31,32) -0.2893 estimate D2E/DX2 ! ! D108 D(29,34,35,36) -62.5855 estimate D2E/DX2 ! ! D109 D(29,34,35,37) 61.6697 estimate D2E/DX2 ! ! D110 D(29,34,35,38) 179.473 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 1.435900 3 6 0 1.413784 0.000000 1.702601 4 8 0 1.910120 1.307481 1.437107 5 6 0 2.006004 1.519140 0.041479 6 6 0 0.633211 1.257639 -0.621824 7 1 0 0.010474 2.156943 -0.382796 8 8 0 0.822240 1.078465 -2.044705 9 6 0 -0.516506 1.048308 -2.592585 10 6 0 -1.441375 -0.039565 -2.006630 11 6 0 -1.461275 -0.018655 -0.480231 12 8 0 -2.106265 -1.174695 -0.003156 13 1 0 -2.374262 -0.996466 0.881825 14 1 0 -2.035744 0.866165 -0.109630 15 8 0 -1.009039 -1.318095 -2.415355 16 1 0 -1.487297 -1.931334 -1.879427 17 1 0 -2.482822 0.084833 -2.394822 18 8 0 -1.145832 2.324444 -2.506148 19 6 0 -0.496970 3.336577 -3.255243 20 1 0 0.499567 3.570397 -2.812676 21 1 0 -0.396188 3.032327 -4.323891 22 1 0 -1.130003 4.253258 -3.199764 23 1 0 -0.441331 0.788271 -3.685361 24 1 0 2.801714 0.853112 -0.373502 25 1 0 2.333254 2.576353 -0.117182 26 6 0 1.645311 -0.404979 3.152540 27 6 0 2.048249 -1.646597 3.471653 28 6 0 2.250848 -2.010503 4.748104 29 6 0 2.058743 -1.155409 5.771736 30 6 0 1.646486 0.082469 5.433627 31 6 0 1.439887 0.456445 4.162425 32 1 0 1.095327 1.482797 3.948784 33 1 0 1.469566 0.818372 6.237232 34 8 0 2.243794 -1.449423 7.102400 35 6 0 2.679480 -2.747582 7.460020 36 1 0 1.923572 -3.509929 7.154537 37 1 0 3.682662 -2.956006 7.018550 38 1 0 2.776446 -2.778988 8.570471 39 1 0 2.581902 -3.047111 4.923620 40 1 0 2.217301 -2.390710 2.674150 41 1 0 1.974421 -0.748718 1.087926 42 1 0 0.487861 -0.935777 -0.370027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435900 0.000000 3 C 2.213061 1.438720 0.000000 4 O 2.724581 2.314750 1.423497 0.000000 5 C 2.516656 2.876847 2.327625 1.414840 0.000000 6 C 1.539246 2.493359 2.755704 2.423258 1.546905 7 H 2.190672 2.821377 3.312184 2.764469 2.137508 8 O 2.453565 3.735475 3.944023 3.654990 2.438782 9 C 2.843805 4.194570 4.824272 4.711062 3.677368 10 C 2.470970 3.732310 4.681015 4.990629 4.302178 11 C 1.538277 2.409819 3.609858 4.098918 3.828710 12 O 2.411694 2.808405 4.084147 4.936284 4.916248 13 H 2.721706 2.633831 4.001989 4.896166 5.120663 14 H 2.215065 2.698732 3.991700 4.261103 4.096942 15 O 2.930780 4.193768 4.956310 5.500600 4.814189 16 H 3.078044 4.115033 4.997725 5.747328 5.272458 17 H 3.450620 4.565746 5.655053 5.956215 5.304937 18 O 3.605101 4.717596 5.446857 5.091397 4.131947 19 C 4.687892 5.778109 6.274070 5.650616 4.520656 20 H 4.572576 5.572046 5.828487 5.017082 3.824030 21 H 5.296037 6.521285 6.984957 6.440750 5.207371 22 H 5.441103 6.391908 6.970958 6.278577 5.274049 23 H 3.794474 5.200332 5.752648 5.660264 4.518070 24 H 2.952440 3.442576 2.639006 2.068742 1.117567 25 H 3.477845 3.807064 3.285519 2.050584 1.118019 26 C 3.579045 2.412034 1.523133 2.438309 3.675736 27 C 4.354191 3.324289 2.498674 3.589573 4.667952 28 C 5.626094 4.480975 3.744046 4.699767 5.888179 29 C 6.235891 4.936889 4.278878 4.987677 6.323911 30 C 5.678206 4.324297 3.739185 4.188356 5.591828 31 C 4.428024 3.116978 2.501950 2.893568 4.293251 32 H 4.357903 3.116571 2.710246 2.646345 4.012192 33 H 6.460064 5.087450 4.608223 4.845051 6.258291 34 O 7.588117 6.264556 5.652218 6.309310 7.663257 35 C 8.389321 7.142748 6.503772 7.301433 8.584476 36 H 8.197996 6.980154 6.504082 7.476404 8.711712 37 H 8.459315 7.312042 6.491925 7.243737 8.456810 38 H 9.427852 8.144540 7.533077 8.266476 9.581816 39 H 6.339806 5.302386 4.585232 5.618678 6.709517 40 H 4.216989 3.487862 2.702783 3.911681 4.718319 41 H 2.375395 2.140094 1.119249 2.086628 2.497845 42 H 1.118305 2.091664 2.455361 3.212594 2.915598 6 7 8 9 10 6 C 0.000000 7 H 1.119679 0.000000 8 O 1.446522 2.141032 0.000000 9 C 2.291194 2.527834 1.446832 0.000000 10 C 2.811465 3.093436 2.524954 1.543436 0.000000 11 C 2.456796 2.628453 2.977531 2.548144 1.526672 12 O 3.715337 3.965415 4.221468 3.764866 2.396770 13 H 4.048067 4.150930 4.804950 4.438906 3.182627 14 H 2.745708 2.434694 3.457985 2.916561 2.184544 15 O 3.542336 4.152901 3.038825 2.423605 1.410180 16 H 4.030841 4.604045 3.797390 3.213923 1.896597 17 H 3.772090 3.815549 3.468908 2.198589 1.118383 18 O 2.802453 2.423577 2.374595 1.425498 2.434215 19 C 3.540365 3.146424 2.881803 2.382367 3.721461 20 H 3.188502 2.853310 2.627475 2.727962 4.177175 21 H 4.232550 4.057573 3.239882 2.635949 3.987309 22 H 4.327636 3.691956 3.901888 3.319149 4.466414 23 H 3.280275 3.603376 2.091070 1.125802 2.122154 24 H 2.219845 3.080759 2.600389 3.996626 4.633334 25 H 2.209936 2.375239 2.870920 4.072306 4.965971 26 C 4.246701 4.662053 5.467120 6.308087 6.023138 27 C 5.214736 5.785864 6.273696 7.114455 6.691159 28 C 6.491042 6.979471 7.597690 8.420231 7.946291 29 C 6.980871 7.283224 8.222888 9.024974 8.602262 30 C 6.251099 6.388330 7.589259 8.368481 8.056501 31 C 4.917486 5.059046 6.268720 7.057474 6.826780 32 H 4.599424 4.515968 6.013316 6.751022 6.649767 33 H 6.923807 6.909812 8.311268 9.053344 8.784697 34 O 8.341810 8.603589 9.595862 10.385117 9.926862 35 C 9.249065 9.627446 10.412865 11.210619 10.673906 36 H 9.212303 9.622098 10.338876 11.033490 10.358247 37 H 9.242796 9.716333 10.324803 11.226819 10.780318 38 H 10.265773 10.591270 11.462148 12.251757 11.711939 39 H 7.285618 7.864634 8.286999 9.103073 8.559233 40 H 5.165582 5.907296 6.020711 6.858502 6.389326 41 H 2.957628 3.803022 3.805194 4.793766 4.663351 42 H 2.212601 3.129373 2.640743 3.144060 2.683955 11 12 13 14 15 11 C 0.000000 12 O 1.407139 0.000000 13 H 1.909151 0.941690 0.000000 14 H 1.118153 2.044852 2.137047 0.000000 15 O 2.374398 2.653898 3.583110 3.337886 0.000000 16 H 2.369973 2.115660 3.047163 3.355441 0.944464 17 H 2.172539 2.729152 3.452160 2.456108 2.034862 18 O 3.113512 4.408103 4.900597 2.943097 3.646237 19 C 4.459614 5.789428 6.278122 4.285515 4.757478 20 H 4.708131 6.099152 6.539455 4.587715 5.131384 21 H 5.021616 6.268345 6.873386 5.014020 4.790017 22 H 5.074923 6.374486 6.765143 4.673510 5.627602 23 H 3.458941 4.492647 5.270740 3.915874 2.524279 24 H 4.352521 5.323289 5.638041 4.844666 4.837885 25 H 4.611326 5.813148 5.993644 4.691795 5.623099 26 C 4.795534 4.962378 4.654349 5.080130 6.235447 27 C 5.530311 5.436632 5.166090 5.984860 6.641670 28 C 6.714373 6.500575 6.112939 7.088559 7.900724 29 C 7.264284 7.120185 6.602123 7.445942 8.744496 30 C 6.681476 6.724746 6.168421 6.700798 8.403565 31 C 5.495153 5.708578 5.236508 5.522529 7.239711 32 H 5.329798 5.738491 5.252716 5.162805 7.264682 33 H 7.376636 7.463332 6.837326 7.250665 9.250688 34 O 8.559844 8.335911 7.760616 8.699986 10.059116 35 C 9.361649 9.004239 8.478170 9.622479 10.638215 36 H 9.051844 8.539641 8.008483 9.359194 10.246325 37 H 9.556141 9.273030 8.842257 9.905559 10.662709 38 H 10.367879 9.996084 9.424566 10.573006 11.711212 39 H 7.397326 7.053933 6.716012 7.872102 8.351342 40 H 5.395246 5.228755 5.122382 6.036974 6.120689 41 H 3.846573 4.245458 4.360608 4.485913 4.636615 42 H 2.156940 2.630811 3.124511 3.111814 2.563249 16 17 18 19 20 16 H 0.000000 17 H 2.306866 0.000000 18 O 4.315209 2.610708 0.000000 19 C 5.533941 3.906120 1.416537 0.000000 20 H 5.923481 4.606344 2.086551 1.115178 0.000000 21 H 5.639491 4.094273 2.089797 1.115676 1.837298 22 H 6.334046 4.455763 2.049799 1.115398 1.808766 23 H 3.428075 2.515552 2.060750 2.584948 3.063836 24 H 5.330719 5.709843 4.721876 5.035210 4.316606 25 H 6.166147 5.881319 4.227843 4.293662 3.408258 26 C 6.120758 6.932144 6.874662 7.723230 7.259487 27 C 6.419908 7.612095 7.855280 8.749931 8.313136 28 C 7.609479 8.821534 9.107874 10.009762 9.559227 29 C 8.468575 9.426383 9.534256 10.401729 9.922520 30 C 8.207117 8.850752 8.709967 9.522609 9.026771 31 C 7.125579 7.650047 7.392241 8.189528 7.696293 32 H 7.231479 7.416117 6.884570 7.607227 7.101433 33 H 9.065544 9.522175 9.249609 10.015773 9.508701 34 O 9.737890 10.718772 10.865350 11.734494 11.249429 35 C 10.259316 11.479976 11.818755 12.724923 12.255495 36 H 9.784606 11.114355 11.695726 12.692407 12.308702 37 H 10.341781 11.656392 11.912908 12.752127 12.222072 38 H 11.318056 12.493960 12.810963 13.709956 13.231588 39 H 8.005298 9.435047 9.897023 10.822418 10.391238 40 H 5.888135 7.342611 7.770381 8.679100 8.281948 41 H 4.710336 5.717636 5.665481 6.454497 6.003720 42 H 2.677812 3.737165 4.226229 5.248559 5.125649 21 22 23 24 25 21 H 0.000000 22 H 1.814612 0.000000 23 H 2.333569 3.565979 0.000000 24 H 5.530021 5.916684 4.635726 0.000000 25 H 5.035292 4.930362 4.860809 1.804083 0.000000 26 C 8.478196 8.351845 7.248090 3.918294 4.478023 27 C 9.414782 9.456077 7.959236 4.647738 5.549259 28 C 10.711584 10.669277 9.284627 5.893606 6.687081 29 C 11.202032 10.950324 9.973212 6.507696 6.977160 30 C 10.396314 9.981975 9.381529 5.970862 6.123936 31 C 9.056704 8.673059 8.076932 4.752530 4.858719 32 H 8.547679 7.983063 7.818174 4.689393 4.388668 33 H 10.950797 10.373674 10.104964 6.743710 6.649439 34 O 12.554510 12.248986 11.339883 7.842324 8.266634 35 C 13.480639 13.309956 12.102117 8.622296 9.267046 36 H 13.414049 13.296727 11.898348 8.745206 9.491500 37 H 13.459128 13.399596 12.066509 8.362289 9.129435 38 H 14.494881 14.256622 13.163770 9.653364 10.215254 39 H 11.460587 11.535294 9.897710 6.581760 7.556115 40 H 9.231047 9.478904 7.590627 4.489109 5.698833 41 H 7.014546 7.282960 5.566190 2.320785 3.554877 42 H 5.671017 6.127886 3.850608 2.924730 3.975483 26 27 28 29 30 26 C 0.000000 27 C 1.343803 0.000000 28 C 2.343119 1.342684 0.000000 29 C 2.755769 2.351969 1.347558 0.000000 30 C 2.332588 2.645832 2.283796 1.347818 0.000000 31 C 1.343175 2.295660 2.662050 2.360284 1.341081 32 H 2.121364 3.305876 3.765273 3.348351 2.114109 33 H 3.323072 3.749583 3.290963 2.111783 1.103918 34 O 4.129218 3.641351 2.420241 1.375265 2.342706 35 C 5.011155 4.185414 2.842798 2.402214 3.630775 36 H 5.072881 4.129308 2.854174 2.733893 3.992947 37 H 5.060096 4.119021 2.845873 2.726501 3.986267 38 H 6.022405 5.273569 3.934122 3.314215 4.393692 39 H 3.315839 2.086728 1.102252 2.138114 3.305961 40 H 2.121121 1.103763 2.108783 3.338585 3.749287 41 H 2.118749 2.548292 3.881419 4.702189 4.436612 42 H 3.745652 4.206968 5.518915 6.343277 6.005134 31 32 33 34 35 31 C 0.000000 32 H 1.103522 0.000000 33 H 2.106347 2.412159 0.000000 34 O 3.594726 4.456701 2.547713 0.000000 35 C 4.761986 5.721400 3.959183 1.415249 0.000000 36 H 4.991875 5.990839 4.447669 2.085891 1.116194 37 H 4.983204 5.985043 4.444568 2.084985 1.115665 38 H 5.628969 6.507608 4.482514 2.051023 1.115119 39 H 3.762782 4.866238 4.231410 2.722866 2.555887 40 H 3.305393 4.229370 4.853130 4.527264 4.821360 41 H 3.345248 3.733225 5.406108 6.061142 6.715366 42 H 4.836088 4.987047 6.906277 7.693133 8.330394 36 37 38 39 40 36 H 0.000000 37 H 1.849248 0.000000 38 H 1.807356 1.805830 0.000000 39 H 2.371621 2.368270 3.661865 0.000000 40 H 4.627396 4.619595 5.935487 2.371479 0.000000 41 H 6.665631 6.554579 7.794467 4.512670 2.295917 42 H 8.081249 8.299346 9.411033 6.071692 3.791412 41 42 41 H 0.000000 42 H 2.090569 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 -1.320885 0.461528 0.090911 2 8 0 -0.027278 0.371511 -0.525763 3 6 0 0.663696 -0.459413 0.423992 4 8 0 0.197652 -1.794352 0.259419 5 6 0 -1.091447 -1.934605 0.825393 6 6 0 -2.049634 -0.889273 0.207273 7 1 0 -2.297684 -1.278651 -0.812794 8 8 0 -3.218480 -0.762887 1.050038 9 6 0 -4.129965 0.067030 0.292572 10 6 0 -3.576509 1.449669 -0.112633 11 6 0 -2.213873 1.348395 -0.793585 12 8 0 -1.649208 2.632239 -0.907332 13 1 0 -0.989854 2.585823 -1.578062 14 1 0 -2.323736 0.934775 -1.826598 15 8 0 -3.430345 2.268449 1.026157 16 1 0 -2.919375 3.010141 0.741874 17 1 0 -4.294875 1.972381 -0.791973 18 8 0 -4.628572 -0.616148 -0.854905 19 6 0 -5.394683 -1.767868 -0.549632 20 1 0 -4.747152 -2.560112 -0.106149 21 1 0 -6.235693 -1.510918 0.136962 22 1 0 -5.816494 -2.153976 -1.507290 23 1 0 -5.013897 0.304202 0.948195 24 1 0 -1.015477 -1.823956 1.934871 25 1 0 -1.441438 -2.974868 0.612497 26 6 0 2.163035 -0.353545 0.177606 27 6 0 2.944668 0.406450 0.963268 28 6 0 4.266393 0.506374 0.749123 29 6 0 4.875498 -0.144158 -0.261674 30 6 0 4.074883 -0.894548 -1.044328 31 6 0 2.753645 -1.000706 -0.840472 32 1 0 2.149045 -1.625469 -1.520098 33 1 0 4.525710 -1.442879 -1.889741 34 8 0 6.219884 -0.094496 -0.547177 35 6 0 7.063300 0.690312 0.274806 36 1 0 6.771644 1.766190 0.217250 37 1 0 7.046770 0.310140 1.323569 38 1 0 8.103871 0.590454 -0.113436 39 1 0 4.835362 1.149665 1.440072 40 1 0 2.499248 0.965622 1.804232 41 1 0 0.509176 -0.133465 1.483520 42 1 0 -1.223107 0.966525 1.083899 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7586968 0.1170244 0.1086183 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 1923.3250166197 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= 2.88D-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) = -1110.09312496 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0085 ********************************************************************** 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 -- -19.17526 -19.17108 -19.16426 -19.16236 -19.15836 Alpha occ. eigenvalues -- -19.15517 -19.14154 -10.29437 -10.28929 -10.24664 Alpha occ. eigenvalues -- -10.24510 -10.24299 -10.24163 -10.24003 -10.23815 Alpha occ. eigenvalues -- -10.23665 -10.23664 -10.18199 -10.17756 -10.17673 Alpha occ. eigenvalues -- -10.17586 -10.17268 -1.08235 -1.07045 -1.06001 Alpha occ. eigenvalues -- -1.05093 -1.02199 -1.01133 -1.00759 -0.87947 Alpha occ. eigenvalues -- -0.79936 -0.77661 -0.76442 -0.75479 -0.71169 Alpha occ. eigenvalues -- -0.70153 -0.67129 -0.66053 -0.63503 -0.61830 Alpha occ. eigenvalues -- -0.60313 -0.58296 -0.57226 -0.54293 -0.53155 Alpha occ. eigenvalues -- -0.52254 -0.51915 -0.50966 -0.50353 -0.48735 Alpha occ. eigenvalues -- -0.47908 -0.47248 -0.46871 -0.46419 -0.44877 Alpha occ. eigenvalues -- -0.44557 -0.43864 -0.43044 -0.42514 -0.42164 Alpha occ. eigenvalues -- -0.41440 -0.40966 -0.40073 -0.39170 -0.38873 Alpha occ. eigenvalues -- -0.38209 -0.37319 -0.35543 -0.35185 -0.34360 Alpha occ. eigenvalues -- -0.33814 -0.32633 -0.32201 -0.31887 -0.30698 Alpha occ. eigenvalues -- -0.29632 -0.28779 -0.27979 -0.27638 -0.26112 Alpha occ. eigenvalues -- -0.25604 -0.25137 -0.22546 Alpha virt. eigenvalues -- 0.01201 0.01519 0.06566 0.07481 0.08672 Alpha virt. eigenvalues -- 0.08879 0.09982 0.10323 0.10716 0.12017 Alpha virt. eigenvalues -- 0.12224 0.13515 0.13856 0.14262 0.14660 Alpha virt. eigenvalues -- 0.14918 0.15397 0.15535 0.16283 0.16664 Alpha virt. eigenvalues -- 0.17386 0.17615 0.18044 0.18612 0.18985 Alpha virt. eigenvalues -- 0.19201 0.19564 0.20917 0.21814 0.22248 Alpha virt. eigenvalues -- 0.24081 0.24530 0.24904 0.25737 0.26987 Alpha virt. eigenvalues -- 0.27895 0.28808 0.29079 0.30140 0.31888 Alpha virt. eigenvalues -- 0.33284 0.34869 0.36756 0.38379 0.40399 Alpha virt. eigenvalues -- 0.47912 0.50530 0.50928 0.51798 0.52726 Alpha virt. eigenvalues -- 0.52895 0.53689 0.54649 0.54971 0.55597 Alpha virt. eigenvalues -- 0.55707 0.56261 0.56733 0.57282 0.57450 Alpha virt. eigenvalues -- 0.58599 0.59538 0.60442 0.61995 0.62513 Alpha virt. eigenvalues -- 0.62940 0.63750 0.63966 0.64446 0.64889 Alpha virt. eigenvalues -- 0.65719 0.66841 0.67103 0.67968 0.70361 Alpha virt. eigenvalues -- 0.70438 0.71442 0.72757 0.74083 0.74236 Alpha virt. eigenvalues -- 0.75550 0.76978 0.78840 0.79282 0.80291 Alpha virt. eigenvalues -- 0.81412 0.81949 0.82613 0.82844 0.82964 Alpha virt. eigenvalues -- 0.83553 0.83915 0.84171 0.85120 0.85529 Alpha virt. eigenvalues -- 0.85911 0.87358 0.87748 0.87950 0.88574 Alpha virt. eigenvalues -- 0.89802 0.90024 0.91026 0.91473 0.92126 Alpha virt. eigenvalues -- 0.93780 0.94575 0.95172 0.97886 0.98435 Alpha virt. eigenvalues -- 0.98901 0.99942 1.00777 1.01418 1.02938 Alpha virt. eigenvalues -- 1.04057 1.05891 1.06525 1.06936 1.08536 Alpha virt. eigenvalues -- 1.09813 1.11086 1.13496 1.15671 1.16760 Alpha virt. eigenvalues -- 1.18712 1.18839 1.19583 1.20857 1.21951 Alpha virt. eigenvalues -- 1.23039 1.23752 1.24318 1.25686 1.27497 Alpha virt. eigenvalues -- 1.27716 1.29112 1.30239 1.33907 1.34149 Alpha virt. eigenvalues -- 1.36390 1.37951 1.39134 1.40819 1.42833 Alpha virt. eigenvalues -- 1.44199 1.45619 1.46082 1.47085 1.47993 Alpha virt. eigenvalues -- 1.49429 1.50754 1.52718 1.53942 1.54517 Alpha virt. eigenvalues -- 1.55447 1.56824 1.58702 1.60177 1.61944 Alpha virt. eigenvalues -- 1.63426 1.66610 1.67798 1.68163 1.69538 Alpha virt. eigenvalues -- 1.71317 1.72686 1.74086 1.75356 1.75820 Alpha virt. eigenvalues -- 1.77362 1.80542 1.81950 1.82995 1.84360 Alpha virt. eigenvalues -- 1.85255 1.86271 1.87584 1.88375 1.89581 Alpha virt. eigenvalues -- 1.90393 1.91496 1.92451 1.93665 1.94942 Alpha virt. eigenvalues -- 1.96696 1.97982 1.99973 2.00429 2.00960 Alpha virt. eigenvalues -- 2.02323 2.03113 2.03852 2.05175 2.05387 Alpha virt. eigenvalues -- 2.05917 2.07985 2.08639 2.09317 2.09512 Alpha virt. eigenvalues -- 2.10162 2.10939 2.11774 2.12538 2.14356 Alpha virt. eigenvalues -- 2.14931 2.16493 2.17619 2.17686 2.18306 Alpha virt. eigenvalues -- 2.20738 2.20963 2.24108 2.25893 2.27161 Alpha virt. eigenvalues -- 2.28357 2.29299 2.30580 2.32238 2.34865 Alpha virt. eigenvalues -- 2.36562 2.37452 2.37503 2.39017 2.39477 Alpha virt. eigenvalues -- 2.41510 2.45896 2.48924 2.51126 2.52272 Alpha virt. eigenvalues -- 2.53379 2.54421 2.55865 2.57454 2.57707 Alpha virt. eigenvalues -- 2.59079 2.60581 2.64139 2.66531 2.68287 Alpha virt. eigenvalues -- 2.68867 2.69459 2.70096 2.71739 2.74305 Alpha virt. eigenvalues -- 2.76947 2.77493 2.78463 2.83685 2.84098 Alpha virt. eigenvalues -- 2.85532 2.87344 2.88755 2.90880 2.93710 Alpha virt. eigenvalues -- 2.96520 2.98780 3.02061 3.03555 3.04905 Alpha virt. eigenvalues -- 3.05993 3.08828 3.21368 3.26508 3.57403 Alpha virt. eigenvalues -- 3.79467 3.85709 3.89791 4.00749 4.07751 Alpha virt. eigenvalues -- 4.12345 4.12702 4.15750 4.18146 4.24002 Alpha virt. eigenvalues -- 4.24376 4.25726 4.33067 4.38686 4.38912 Alpha virt. eigenvalues -- 4.39910 4.46917 4.57375 4.63186 4.70365 Alpha virt. eigenvalues -- 4.80922 4.84780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.075475 0.176304 -0.022502 -0.008660 -0.046300 0.279685 2 O 0.176304 8.376857 0.190634 -0.062030 -0.004976 -0.024462 3 C -0.022502 0.190634 4.849738 0.197654 -0.023828 -0.022377 4 O -0.008660 -0.062030 0.197654 8.285240 0.232859 -0.032167 5 C -0.046300 -0.004976 -0.023828 0.232859 4.914629 0.334110 6 C 0.279685 -0.024462 -0.022377 -0.032167 0.334110 5.068941 7 H -0.057701 0.003756 -0.000479 0.003918 -0.043109 0.351164 8 O -0.027219 0.001046 0.000015 0.000897 -0.025336 0.166212 9 C -0.014243 0.000253 -0.000077 -0.000051 0.003331 -0.021887 10 C -0.037476 0.002145 -0.000085 0.000005 0.000157 -0.012549 11 C 0.317458 -0.034975 0.004290 -0.000384 0.002953 -0.034498 12 O -0.055495 0.000799 -0.000040 -0.000001 -0.000073 0.004119 13 H -0.003854 0.006812 -0.000078 0.000007 0.000002 0.000170 14 H -0.049250 -0.000705 -0.000096 -0.000028 -0.000051 -0.004078 15 O -0.009941 0.000051 0.000026 -0.000000 0.000013 -0.000767 16 H 0.000058 -0.000065 -0.000004 0.000000 0.000003 -0.000007 17 H 0.007365 -0.000041 0.000004 -0.000000 0.000014 -0.000261 18 O -0.001058 0.000002 -0.000002 0.000000 0.000092 -0.009175 19 C 0.000102 -0.000000 0.000000 0.000001 -0.000113 -0.000277 20 H 0.000083 -0.000000 0.000000 0.000000 -0.000067 0.000437 21 H -0.000009 0.000000 -0.000000 0.000000 0.000002 0.000191 22 H 0.000001 -0.000000 -0.000000 0.000000 -0.000001 -0.000047 23 H -0.000432 0.000002 -0.000001 0.000001 -0.000167 0.006115 24 H -0.007775 -0.000718 -0.009989 -0.039179 0.355129 -0.048523 25 H 0.003923 -0.000344 0.005016 -0.032224 0.370247 -0.031554 26 C 0.006229 -0.040703 0.336292 -0.027386 0.004574 0.000557 27 C 0.000016 0.001865 -0.046600 0.001966 -0.000127 -0.000006 28 C 0.000004 -0.000118 0.008636 -0.000105 0.000004 -0.000000 29 C 0.000000 0.000008 0.000741 0.000002 0.000000 0.000000 30 C 0.000003 0.000058 0.007474 0.000278 -0.000001 0.000001 31 C -0.000093 -0.000865 -0.050044 -0.001104 -0.000104 -0.000010 32 H -0.000075 0.001162 -0.011268 0.007395 -0.000277 0.000010 33 H -0.000000 0.000000 -0.000223 0.000001 -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 -0.000230 0.000000 -0.000000 0.000000 40 H -0.000034 0.000327 -0.011801 0.000096 -0.000021 -0.000000 41 H -0.010505 -0.048058 0.346425 -0.053305 -0.006285 -0.005984 42 H 0.347888 -0.039496 -0.012051 -0.001207 -0.003735 -0.053750 7 8 9 10 11 12 1 C -0.057701 -0.027219 -0.014243 -0.037476 0.317458 -0.055495 2 O 0.003756 0.001046 0.000253 0.002145 -0.034975 0.000799 3 C -0.000479 0.000015 -0.000077 -0.000085 0.004290 -0.000040 4 O 0.003918 0.000897 -0.000051 0.000005 -0.000384 -0.000001 5 C -0.043109 -0.025336 0.003331 0.000157 0.002953 -0.000073 6 C 0.351164 0.166212 -0.021887 -0.012549 -0.034498 0.004119 7 H 0.610945 -0.034299 -0.008257 -0.003045 -0.005089 0.000020 8 O -0.034299 8.312642 0.208831 -0.026469 -0.013143 -0.000021 9 C -0.008257 0.208831 4.762200 0.319316 -0.024875 0.001957 10 C -0.003045 -0.026469 0.319316 4.955909 0.303949 -0.039970 11 C -0.005089 -0.013143 -0.024875 0.303949 4.995121 0.222438 12 O 0.000020 -0.000021 0.001957 -0.039970 0.222438 8.286858 13 H 0.000009 -0.000003 -0.000183 0.006768 -0.021304 0.248613 14 H 0.005789 0.000298 -0.002116 -0.034524 0.357872 -0.040571 15 O 0.000018 0.001807 -0.038994 0.226655 -0.038645 -0.009305 16 H 0.000005 -0.000101 0.005971 -0.030347 -0.013910 0.026771 17 H -0.000132 0.002660 -0.040262 0.356304 -0.048207 0.000542 18 O 0.015639 -0.054235 0.200338 -0.039052 0.001260 0.000003 19 C -0.000085 -0.000213 -0.032651 0.005302 -0.000108 0.000000 20 H -0.001519 0.010717 -0.007755 0.000229 -0.000032 0.000000 21 H 0.000163 -0.001276 -0.007497 -0.000183 0.000024 0.000000 22 H -0.000071 0.000059 0.004897 -0.000135 0.000011 -0.000000 23 H 0.000522 -0.043959 0.366409 -0.053990 0.006728 -0.000047 24 H 0.005997 0.004216 -0.000067 -0.000005 -0.000047 0.000001 25 H -0.007819 0.002150 -0.000218 0.000013 -0.000100 0.000000 26 C -0.000094 -0.000004 0.000001 0.000001 -0.000325 0.000014 27 C -0.000000 0.000000 -0.000000 -0.000000 -0.000006 -0.000002 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 0.000012 0.000000 -0.000000 0.000000 0.000006 0.000001 32 H 0.000010 -0.000000 0.000000 -0.000000 0.000002 -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 0.000002 0.000000 41 H 0.000399 0.000113 0.000000 0.000083 0.000560 -0.000033 42 H 0.005536 0.004604 -0.001347 -0.007120 -0.035977 0.000490 13 14 15 16 17 18 1 C -0.003854 -0.049250 -0.009941 0.000058 0.007365 -0.001058 2 O 0.006812 -0.000705 0.000051 -0.000065 -0.000041 0.000002 3 C -0.000078 -0.000096 0.000026 -0.000004 0.000004 -0.000002 4 O 0.000007 -0.000028 -0.000000 0.000000 -0.000000 0.000000 5 C 0.000002 -0.000051 0.000013 0.000003 0.000014 0.000092 6 C 0.000170 -0.004078 -0.000767 -0.000007 -0.000261 -0.009175 7 H 0.000009 0.005789 0.000018 0.000005 -0.000132 0.015639 8 O -0.000003 0.000298 0.001807 -0.000101 0.002660 -0.054235 9 C -0.000183 -0.002116 -0.038994 0.005971 -0.040262 0.200338 10 C 0.006768 -0.034524 0.226655 -0.030347 0.356304 -0.039052 11 C -0.021304 0.357872 -0.038645 -0.013910 -0.048207 0.001260 12 O 0.248613 -0.040571 -0.009305 0.026771 0.000542 0.000003 13 H 0.353274 -0.006601 0.000342 -0.000911 -0.000244 0.000001 14 H -0.006601 0.626264 0.003696 0.000959 -0.002419 0.003422 15 O 0.000342 0.003696 8.286753 0.241845 -0.044455 0.000904 16 H -0.000911 0.000959 0.241845 0.348625 -0.000952 -0.000086 17 H -0.000244 -0.002419 -0.044455 -0.000952 0.630453 0.005168 18 O 0.000001 0.003422 0.000904 -0.000086 0.005168 8.262272 19 C -0.000000 -0.000038 -0.000046 0.000004 -0.000193 0.242245 20 H 0.000000 0.000007 0.000002 -0.000000 0.000007 -0.039040 21 H 0.000000 0.000007 -0.000000 0.000000 -0.000016 -0.037427 22 H 0.000000 -0.000006 0.000000 -0.000000 -0.000020 -0.032028 23 H 0.000005 -0.000080 0.004280 -0.000357 -0.003038 -0.042161 24 H 0.000000 -0.000002 -0.000004 -0.000000 -0.000000 -0.000003 25 H 0.000000 0.000002 0.000000 -0.000000 -0.000000 0.000015 26 C 0.000006 -0.000002 -0.000000 -0.000000 -0.000000 -0.000000 27 C 0.000002 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0.000083 -0.000009 0.000001 -0.000432 -0.007775 2 O -0.000000 -0.000000 0.000000 -0.000000 0.000002 -0.000718 3 C 0.000000 0.000000 -0.000000 -0.000000 -0.000001 -0.009989 4 O 0.000001 0.000000 0.000000 0.000000 0.000001 -0.039179 5 C -0.000113 -0.000067 0.000002 -0.000001 -0.000167 0.355129 6 C -0.000277 0.000437 0.000191 -0.000047 0.006115 -0.048523 7 H -0.000085 -0.001519 0.000163 -0.000071 0.000522 0.005997 8 O -0.000213 0.010717 -0.001276 0.000059 -0.043959 0.004216 9 C -0.032651 -0.007755 -0.007497 0.004897 0.366409 -0.000067 10 C 0.005302 0.000229 -0.000183 -0.000135 -0.053990 -0.000005 11 C -0.000108 -0.000032 0.000024 0.000011 0.006728 -0.000047 12 O 0.000000 0.000000 0.000000 -0.000000 -0.000047 0.000001 13 H -0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 14 H -0.000038 0.000007 0.000007 -0.000006 -0.000080 -0.000002 15 O -0.000046 0.000002 -0.000000 0.000000 0.004280 -0.000004 16 H 0.000004 -0.000000 0.000000 -0.000000 -0.000357 -0.000000 17 H -0.000193 0.000007 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0.000000 0.000000 0.000000 24 H -0.038517 -0.000405 -0.000024 0.000000 -0.000000 0.000001 25 H 0.578061 -0.000055 0.000003 -0.000000 0.000000 -0.000001 26 C -0.000055 4.686682 0.562954 -0.010386 -0.040600 -0.018342 27 C 0.000003 0.562954 4.987657 0.477601 0.000731 -0.060765 28 C -0.000000 -0.010386 0.477601 5.151910 0.460371 -0.066927 29 C 0.000000 -0.040600 0.000731 0.460371 4.472206 0.554005 30 C -0.000001 -0.018342 -0.060765 -0.066927 0.554005 5.001813 31 C -0.000033 0.528467 -0.051927 -0.065990 -0.015221 0.519490 32 H -0.000001 -0.046815 0.007823 0.000259 0.005227 -0.045789 33 H 0.000000 0.005006 0.000677 0.010005 -0.040947 0.339022 34 O -0.000000 0.000177 0.004982 -0.070002 0.288903 -0.055109 35 C 0.000000 -0.000019 0.000426 -0.005636 -0.042661 0.003891 36 H -0.000000 0.000003 -0.000210 0.005076 -0.004948 0.000043 37 H 0.000000 0.000000 -0.000236 0.005219 -0.005048 0.000059 38 H 0.000000 -0.000000 0.000007 0.000075 0.002653 -0.000078 39 H 0.000000 0.004050 -0.037282 0.345322 -0.048609 0.005611 40 H 0.000000 -0.044057 0.346816 -0.042196 0.003635 0.000775 41 H -0.000281 -0.056093 -0.010474 0.000117 -0.000035 -0.000133 42 H -0.000136 0.000009 -0.000092 -0.000000 -0.000000 0.000001 31 32 33 34 35 36 1 C -0.000093 -0.000075 -0.000000 0.000000 -0.000000 -0.000000 2 O -0.000865 0.001162 0.000000 -0.000000 -0.000000 0.000000 3 C -0.050044 -0.011268 -0.000223 0.000001 -0.000000 0.000000 4 O -0.001104 0.007395 0.000001 -0.000000 -0.000000 -0.000000 5 C -0.000104 -0.000277 -0.000000 0.000000 -0.000000 0.000000 6 C -0.000010 0.000010 -0.000000 0.000000 0.000000 0.000000 7 H 0.000012 0.000010 -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 0.000006 0.000002 0.000000 -0.000000 0.000000 0.000000 12 O 0.000001 -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 0.000001 0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 18 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 0.000120 0.000024 -0.000000 0.000000 0.000000 0.000000 25 H -0.000033 -0.000001 0.000000 -0.000000 0.000000 -0.000000 26 C 0.528467 -0.046815 0.005006 0.000177 -0.000019 0.000003 27 C -0.051927 0.007823 0.000677 0.004982 0.000426 -0.000210 28 C -0.065990 0.000259 0.010005 -0.070002 -0.005636 0.005076 29 C -0.015221 0.005227 -0.040947 0.288903 -0.042661 -0.004948 30 C 0.519490 -0.045789 0.339022 -0.055109 0.003891 0.000043 31 C 4.955719 0.358133 -0.043591 0.003487 -0.000105 -0.000008 32 H 0.358133 0.588970 -0.008556 -0.000058 0.000003 -0.000000 33 H -0.043591 -0.008556 0.609599 -0.000923 -0.000203 0.000034 34 O 0.003487 -0.000058 -0.000923 8.214327 0.249201 -0.037496 35 C -0.000105 0.000003 -0.000203 0.249201 4.894607 0.361056 36 H -0.000008 -0.000000 0.000034 -0.037496 0.361056 0.602663 37 H -0.000009 -0.000000 0.000035 -0.037377 0.361035 -0.043517 38 H 0.000004 -0.000000 -0.000034 -0.031714 0.381775 -0.033231 39 H 0.001504 0.000023 -0.000242 -0.009096 0.006264 0.002123 40 H 0.007744 -0.000238 0.000025 -0.000057 -0.000010 0.000002 41 H 0.010541 0.000438 0.000003 -0.000000 0.000000 -0.000000 42 H 0.000058 0.000002 -0.000000 0.000000 -0.000000 -0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000000 -0.000034 -0.010505 0.347888 2 O -0.000000 0.000000 0.000001 0.000327 -0.048058 -0.039496 3 C -0.000000 -0.000000 -0.000230 -0.011801 0.346425 -0.012051 4 O 0.000000 0.000000 0.000000 0.000096 -0.053305 -0.001207 5 C -0.000000 -0.000000 -0.000000 -0.000021 -0.006285 -0.003735 6 C -0.000000 0.000000 0.000000 -0.000000 -0.005984 -0.053750 7 H 0.000000 0.000000 -0.000000 -0.000000 0.000399 0.005536 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000113 0.004604 9 C 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.001347 10 C 0.000000 -0.000000 -0.000000 -0.000000 0.000083 -0.007120 11 C -0.000000 0.000000 0.000000 0.000002 0.000560 -0.035977 12 O 0.000000 0.000000 0.000000 0.000000 -0.000033 0.000490 13 H 0.000000 0.000000 0.000000 0.000000 0.000028 -0.000204 14 H -0.000000 0.000000 -0.000000 -0.000000 0.000004 0.005847 15 O -0.000000 0.000000 0.000000 0.000000 -0.000039 0.015756 16 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000900 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000379 18 O 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000062 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 -0.000001 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 -0.000154 24 H -0.000000 0.000000 -0.000000 -0.000000 0.013643 0.002782 25 H 0.000000 0.000000 0.000000 0.000000 -0.000281 -0.000136 26 C 0.000000 -0.000000 0.004050 -0.044057 -0.056093 0.000009 27 C -0.000236 0.000007 -0.037282 0.346816 -0.010474 -0.000092 28 C 0.005219 0.000075 0.345322 -0.042196 0.000117 -0.000000 29 C -0.005048 0.002653 -0.048609 0.003635 -0.000035 -0.000000 30 C 0.000059 -0.000078 0.005611 0.000775 -0.000133 0.000001 31 C -0.000009 0.000004 0.001504 0.007744 0.010541 0.000058 32 H -0.000000 -0.000000 0.000023 -0.000238 0.000438 0.000002 33 H 0.000035 -0.000034 -0.000242 0.000025 0.000003 -0.000000 34 O -0.037377 -0.031714 -0.009096 -0.000057 -0.000000 0.000000 35 C 0.361035 0.381775 0.006264 -0.000010 0.000000 -0.000000 36 H -0.043517 -0.033231 0.002123 0.000002 -0.000000 -0.000000 37 H 0.601936 -0.033064 0.002054 0.000003 0.000000 0.000000 38 H -0.033064 0.546965 -0.000139 -0.000000 -0.000000 0.000000 39 H 0.002054 -0.000139 0.611674 -0.008213 -0.000006 -0.000000 40 H 0.000003 -0.000000 -0.008213 0.615047 0.008476 -0.000012 41 H 0.000000 -0.000000 -0.000006 0.008476 0.677465 0.014583 42 H 0.000000 0.000000 -0.000000 -0.000012 0.014583 0.605646 Mulliken charges: 1 1 C 0.138030 2 O -0.504523 3 C 0.264827 4 O -0.472487 5 C -0.063550 6 C 0.090666 7 H 0.157794 8 O -0.489991 9 C 0.326975 10 C 0.108113 11 C 0.058952 12 O -0.647068 13 H 0.417337 14 H 0.136399 15 O -0.639953 16 H 0.421597 17 H 0.137346 18 O -0.477157 19 C -0.197627 20 H 0.150625 21 H 0.136978 22 H 0.158011 23 H 0.141905 24 H 0.138949 25 H 0.151461 26 C 0.150267 27 C -0.185772 28 C -0.203239 29 C 0.409586 30 C -0.185377 31 C -0.156186 32 H 0.143596 33 H 0.130312 34 O -0.519247 35 C -0.209624 36 H 0.148411 37 H 0.148911 38 H 0.166781 39 H 0.125191 40 H 0.123691 41 H 0.118351 42 H 0.150741 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.288771 2 O -0.504523 3 C 0.383178 4 O -0.472487 5 C 0.226860 6 C 0.248460 8 O -0.489991 9 C 0.468880 10 C 0.245459 11 C 0.195351 12 O -0.229731 15 O -0.218357 18 O -0.477157 19 C 0.247986 26 C 0.150267 27 C -0.062081 28 C -0.078048 29 C 0.409586 30 C -0.055065 31 C -0.012591 34 O -0.519247 35 C 0.254479 Electronic spatial extent (au): = 9709.2023 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7111 Y= 0.4620 Z= -0.1890 Tot= 0.8688 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.0165 YY= -125.6463 ZZ= -127.2233 XY= 13.8437 XZ= 10.6916 YZ= -0.4208 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.2789 YY= -4.3509 ZZ= -5.9280 XY= 13.8437 XZ= 10.6916 YZ= -0.4208 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 46.8922 YYY= 10.4647 ZZZ= -13.0391 XYY= -20.9414 XXY= 13.1731 XXZ= 22.7738 XZZ= 4.8436 YZZ= 5.6768 YYZ= -10.6387 XYZ= 11.3580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9147.0894 YYYY= -1292.2462 ZZZZ= -546.0661 XXXY= 464.8533 XXXZ= 275.5822 YYYX= 22.8046 YYYZ= -0.5317 ZZZX= 10.6682 ZZZY= -14.2130 XXYY= -1918.9140 XXZZ= -1912.9437 YYZZ= -296.2250 XXYZ= 30.4052 YYXZ= 12.2566 ZZXY= -1.9622 N-N= 1.923325016620D+03 E-N=-6.440455925501D+03 KE= 1.100776035036D+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 -0.034470846 -0.000803266 -0.013517326 2 8 0.031915202 -0.007291463 -0.022566924 3 6 0.005182896 0.000187609 0.032581136 4 8 0.001664789 -0.010739801 0.007682939 5 6 0.011190001 0.007750620 -0.014353436 6 6 0.028577482 0.009171459 0.017042656 7 1 0.003380073 -0.013907674 -0.007611901 8 8 -0.036930569 0.000323464 0.013454049 9 6 0.002738792 0.002945520 -0.039357524 10 6 -0.022555150 -0.000284847 0.007703015 11 6 0.003007154 0.014394117 0.011620779 12 8 -0.003546691 -0.016586858 -0.029248582 13 1 -0.005560570 0.001558929 0.027004277 14 1 0.012922463 -0.003513719 -0.005588861 15 8 0.026331209 0.015442053 -0.025445828 16 1 -0.014158759 -0.018875107 0.016508079 17 1 0.011091562 0.009843006 0.003503883 18 8 -0.003648026 -0.015640866 0.007527993 19 6 0.004135055 0.010127228 -0.001433087 20 1 -0.008531533 -0.002402513 -0.009097189 21 1 0.002098801 0.003640863 0.009383876 22 1 0.006048699 -0.012755381 -0.000019584 23 1 0.010369539 0.003298247 0.015534857 24 1 -0.009530600 0.004911464 -0.000704519 25 1 -0.003963936 -0.013913225 0.002880098 26 6 -0.008659899 0.022355307 -0.059869798 27 6 0.009148198 -0.039529132 -0.051071545 28 6 0.023656540 -0.075124922 0.016169387 29 6 0.008467875 -0.018189271 0.041724187 30 6 -0.013620084 0.055378575 0.059264578 31 6 -0.021033518 0.061805118 -0.007798769 32 1 0.004333123 -0.009776307 0.001831722 33 1 0.002115297 -0.007723336 -0.005404361 34 8 -0.002336615 0.008096094 -0.000201873 35 6 0.002640977 -0.007517658 0.003463310 36 1 0.011337401 0.004568240 0.001479572 37 1 -0.011352235 -0.002752451 0.003093296 38 1 -0.002505687 0.004061368 -0.014006447 39 1 -0.002728563 0.009443663 0.001167462 40 1 -0.000836933 0.006032741 0.006602843 41 1 -0.012252763 0.008394748 -0.001747353 42 1 -0.004130150 0.013597366 0.001820915 ------------------------------------------------------------------- Cartesian Forces: Max 0.075124922 RMS 0.019114737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064607084 RMS 0.011562369 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 --- 0.00460 0.00525 0.00600 0.00933 0.01354 Eigenvalues --- 0.01473 0.01490 0.01509 0.01557 0.01597 Eigenvalues --- 0.01845 0.02019 0.02638 0.02640 0.02783 Eigenvalues --- 0.02792 0.02811 0.02824 0.02834 0.02839 Eigenvalues --- 0.02845 0.02855 0.03429 0.04074 0.04126 Eigenvalues --- 0.04763 0.04785 0.05023 0.05373 0.05589 Eigenvalues --- 0.05808 0.05898 0.06220 0.06291 0.06661 Eigenvalues --- 0.06933 0.07060 0.07116 0.07365 0.09021 Eigenvalues --- 0.09940 0.10161 0.10164 0.10294 0.10607 Eigenvalues --- 0.10633 0.11228 0.11513 0.11995 0.13723 Eigenvalues --- 0.15049 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16273 0.17606 Eigenvalues --- 0.19165 0.19576 0.19668 0.20855 0.22000 Eigenvalues --- 0.22952 0.23206 0.23999 0.24997 0.25000 Eigenvalues --- 0.25000 0.25000 0.27278 0.27757 0.28108 Eigenvalues --- 0.28868 0.30067 0.30983 0.31596 0.31640 Eigenvalues --- 0.31728 0.31736 0.31752 0.31766 0.31812 Eigenvalues --- 0.31953 0.32006 0.32008 0.32035 0.32058 Eigenvalues --- 0.32064 0.33252 0.33269 0.33296 0.33434 Eigenvalues --- 0.37058 0.37385 0.37710 0.38396 0.39616 Eigenvalues --- 0.41643 0.42309 0.42986 0.43184 0.43974 Eigenvalues --- 0.44458 0.49584 0.49978 0.50264 0.55746 Eigenvalues --- 0.56000 0.56491 0.56819 0.58954 0.59606 RFO step: Lambda=-7.11409732D-02 EMin= 4.59946187D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.778 Iteration 1 RMS(Cart)= 0.09888436 RMS(Int)= 0.00170210 Iteration 2 RMS(Cart)= 0.00392161 RMS(Int)= 0.00029863 Iteration 3 RMS(Cart)= 0.00000313 RMS(Int)= 0.00029863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71346 0.00002 0.00000 0.00150 0.00141 2.71486 R2 2.90875 -0.00539 0.00000 -0.01079 -0.01051 2.89824 R3 2.90692 -0.00197 0.00000 -0.00556 -0.00569 2.90123 R4 2.11329 -0.01378 0.00000 -0.02759 -0.02759 2.08570 R5 2.71879 -0.00592 0.00000 -0.00601 -0.00594 2.71285 R6 2.69002 -0.01104 0.00000 -0.01561 -0.01608 2.67394 R7 2.87830 -0.00655 0.00000 -0.01371 -0.01371 2.86459 R8 2.11507 -0.01079 0.00000 -0.02166 -0.02166 2.09341 R9 2.67366 0.01174 0.00000 0.01715 0.01718 2.69084 R10 2.92323 0.00119 0.00000 -0.00271 -0.00268 2.92055 R11 2.11190 -0.00945 0.00000 -0.01889 -0.01889 2.09301 R12 2.11275 -0.01473 0.00000 -0.02946 -0.02946 2.08329 R13 2.11589 -0.01468 0.00000 -0.02949 -0.02949 2.08640 R14 2.73353 -0.00734 0.00000 -0.01495 -0.01470 2.71883 R15 2.73412 -0.01306 0.00000 -0.02139 -0.02124 2.71287 R16 2.91667 -0.00526 0.00000 -0.01384 -0.01373 2.90294 R17 2.69380 -0.01491 0.00000 -0.02378 -0.02378 2.67002 R18 2.12746 -0.01515 0.00000 -0.03093 -0.03093 2.09653 R19 2.88499 0.00684 0.00000 0.01666 0.01644 2.90143 R20 2.66485 0.00943 0.00000 0.01436 0.01436 2.67922 R21 2.11344 -0.01045 0.00000 -0.02093 -0.02093 2.09251 R22 2.65911 0.01576 0.00000 0.02377 0.02377 2.68288 R23 2.11300 -0.01127 0.00000 -0.02256 -0.02256 2.09045 R24 1.77954 0.02726 0.00000 0.03178 0.03178 1.81131 R25 1.78478 0.02879 0.00000 0.03390 0.03390 1.81868 R26 2.67687 0.00134 0.00000 0.00209 0.00209 2.67895 R27 2.10738 -0.01174 0.00000 -0.02331 -0.02331 2.08407 R28 2.10832 -0.00979 0.00000 -0.01947 -0.01947 2.08885 R29 2.10780 -0.01392 0.00000 -0.02765 -0.02765 2.08015 R30 2.53942 0.05771 0.00000 0.07086 0.07084 2.61026 R31 2.53823 0.06461 0.00000 0.07910 0.07908 2.61731 R32 2.53731 0.05815 0.00000 0.07102 0.07102 2.60833 R33 2.08581 -0.00897 0.00000 -0.01727 -0.01727 2.06854 R34 2.54652 0.05775 0.00000 0.07159 0.07161 2.61813 R35 2.08295 -0.00951 0.00000 -0.01825 -0.01825 2.06470 R36 2.54701 0.05719 0.00000 0.07092 0.07094 2.61795 R37 2.59887 -0.00765 0.00000 -0.01042 -0.01042 2.58845 R38 2.53428 0.05371 0.00000 0.06515 0.06516 2.59943 R39 2.08610 -0.00942 0.00000 -0.01816 -0.01816 2.06795 R40 2.08535 -0.01080 0.00000 -0.02079 -0.02079 2.06457 R41 2.67443 0.00003 0.00000 0.00005 0.00005 2.67448 R42 2.10930 -0.01120 0.00000 -0.02230 -0.02230 2.08700 R43 2.10830 -0.01092 0.00000 -0.02171 -0.02171 2.08659 R44 2.10727 -0.01428 0.00000 -0.02835 -0.02835 2.07892 A1 1.98666 -0.01255 0.00000 -0.03883 -0.03953 1.94713 A2 1.88829 0.00993 0.00000 0.03520 0.03574 1.92403 A3 1.90803 0.00342 0.00000 0.01047 0.00972 1.91776 A4 1.84895 0.00818 0.00000 0.02769 0.02794 1.87689 A5 1.95041 -0.00282 0.00000 -0.01899 -0.01930 1.93111 A6 1.87650 -0.00530 0.00000 -0.01192 -0.01172 1.86478 A7 1.75725 0.02536 0.00000 0.09231 0.09202 1.84927 A8 1.88395 -0.00200 0.00000 0.00475 0.00342 1.88736 A9 1.90269 0.01009 0.00000 0.02212 0.02237 1.92507 A10 1.97188 -0.01211 0.00000 -0.04833 -0.04845 1.92343 A11 1.94847 -0.00359 0.00000 -0.01066 -0.00991 1.93856 A12 1.91489 -0.00237 0.00000 -0.01426 -0.01455 1.90035 A13 1.84293 0.01003 0.00000 0.04612 0.04620 1.88913 A14 1.92305 0.00473 0.00000 0.02028 0.01916 1.94221 A15 1.91510 -0.00220 0.00000 -0.00030 -0.00067 1.91442 A16 1.90221 0.00702 0.00000 0.02929 0.02971 1.93192 A17 1.87684 -0.00280 0.00000 -0.01652 -0.01666 1.86017 A18 1.95185 -0.00336 0.00000 -0.01390 -0.01446 1.93738 A19 1.93774 0.00074 0.00000 -0.00118 -0.00057 1.93717 A20 1.87806 0.00081 0.00000 0.00313 0.00311 1.88117 A21 1.90707 0.00679 0.00000 0.02095 0.02055 1.92762 A22 1.91899 -0.00099 0.00000 -0.00560 -0.00595 1.91303 A23 1.92829 -0.00831 0.00000 -0.02477 -0.02521 1.90308 A24 1.84031 0.00029 0.00000 0.01613 0.01628 1.85658 A25 1.90366 0.00573 0.00000 0.01882 0.01924 1.92290 A26 1.96292 -0.00263 0.00000 -0.02190 -0.02244 1.94048 A27 1.82777 0.01853 0.00000 0.06418 0.06460 1.89237 A28 2.01019 -0.00504 0.00000 -0.01923 -0.01933 1.99086 A29 1.94645 0.00510 0.00000 0.01116 0.01028 1.95673 A30 1.88662 -0.00239 0.00000 -0.01646 -0.01630 1.87032 A31 1.92135 -0.00861 0.00000 -0.03211 -0.03220 1.88915 A32 1.81905 0.00823 0.00000 0.03775 0.03789 1.85695 A33 1.87037 0.00372 0.00000 0.02448 0.02481 1.89519 A34 1.95814 0.00102 0.00000 0.00466 0.00463 1.96277 A35 1.92334 -0.00754 0.00000 -0.03585 -0.03572 1.88763 A36 1.92605 -0.00460 0.00000 -0.02378 -0.02368 1.90238 A37 1.88200 0.00362 0.00000 0.01914 0.01895 1.90095 A38 1.91068 0.00274 0.00000 0.00828 0.00809 1.91877 A39 1.86057 0.00519 0.00000 0.02992 0.02920 1.88977 A40 1.87540 -0.00373 0.00000 -0.00005 -0.00042 1.87498 A41 1.91723 0.00570 0.00000 0.01983 0.01986 1.93709 A42 1.95517 -0.00241 0.00000 -0.02104 -0.02101 1.93416 A43 1.91102 -0.00537 0.00000 -0.02718 -0.02684 1.88418 A44 1.92721 0.00232 0.00000 0.00218 0.00218 1.92939 A45 1.87785 0.00341 0.00000 0.02559 0.02560 1.90344 A46 1.86876 0.00451 0.00000 0.01517 0.01517 1.88393 A47 1.84312 0.00045 0.00000 0.00151 0.00151 1.84463 A48 1.98816 -0.00386 0.00000 -0.00934 -0.00934 1.97882 A49 1.92759 0.00520 0.00000 0.01768 0.01769 1.94528 A50 1.93163 0.00204 0.00000 0.00609 0.00609 1.93772 A51 1.87648 -0.00388 0.00000 -0.01249 -0.01247 1.86401 A52 1.93541 -0.00514 0.00000 -0.01832 -0.01833 1.91707 A53 1.89136 0.00133 0.00000 0.00607 0.00610 1.89746 A54 1.89972 0.00041 0.00000 0.00095 0.00097 1.90069 A55 2.11450 -0.00373 0.00000 -0.00968 -0.00965 2.10484 A56 2.11995 -0.00119 0.00000 -0.00355 -0.00352 2.11642 A57 2.04866 0.00492 0.00000 0.01321 0.01316 2.06181 A58 2.11931 -0.00179 0.00000 -0.00351 -0.00354 2.11577 A59 2.09121 0.00114 0.00000 0.00257 0.00258 2.09379 A60 2.07266 0.00065 0.00000 0.00094 0.00095 2.07362 A61 2.12781 -0.00867 0.00000 -0.02242 -0.02239 2.10542 A62 2.03934 0.00718 0.00000 0.02078 0.02076 2.06010 A63 2.11603 0.00149 0.00000 0.00164 0.00163 2.11766 A64 2.02177 0.01554 0.00000 0.03794 0.03799 2.05976 A65 2.18970 -0.00377 0.00000 -0.00928 -0.00930 2.18040 A66 2.07171 -0.01177 0.00000 -0.02865 -0.02868 2.04303 A67 2.14245 -0.00999 0.00000 -0.02620 -0.02617 2.11628 A68 2.06992 0.00277 0.00000 0.00560 0.00559 2.07551 A69 2.07081 0.00722 0.00000 0.02059 0.02058 2.09139 A70 2.10631 -0.00001 0.00000 0.00101 0.00098 2.10729 A71 2.09287 -0.00020 0.00000 -0.00119 -0.00118 2.09169 A72 2.08400 0.00021 0.00000 0.00019 0.00020 2.08420 A73 2.07375 -0.00528 0.00000 -0.01278 -0.01278 2.06097 A74 1.92713 0.00509 0.00000 0.01688 0.01689 1.94402 A75 1.92643 0.00522 0.00000 0.01741 0.01742 1.94384 A76 1.87993 -0.00681 0.00000 -0.02252 -0.02244 1.85749 A77 1.95309 -0.00650 0.00000 -0.02260 -0.02266 1.93043 A78 1.88829 0.00131 0.00000 0.00471 0.00479 1.89308 A79 1.88661 0.00146 0.00000 0.00541 0.00549 1.89211 D1 -1.10436 0.00908 0.00000 0.04445 0.04446 -1.05989 D2 3.12883 -0.00023 0.00000 0.00968 0.01040 3.13922 D3 1.09022 -0.00134 0.00000 -0.00150 -0.00173 1.08849 D4 0.86199 -0.00617 0.00000 -0.01322 -0.01285 0.84915 D5 -1.14991 -0.00981 0.00000 -0.04134 -0.04096 -1.19087 D6 2.95648 0.00006 0.00000 0.00793 0.00797 2.96445 D7 2.93461 0.00434 0.00000 0.02638 0.02632 2.96093 D8 0.92270 0.00070 0.00000 -0.00174 -0.00179 0.92091 D9 -1.25409 0.01057 0.00000 0.04753 0.04714 -1.20695 D10 -1.30999 0.00138 0.00000 0.01859 0.01838 -1.29161 D11 2.96129 -0.00227 0.00000 -0.00953 -0.00973 2.95155 D12 0.78449 0.00760 0.00000 0.03974 0.03920 0.82369 D13 -3.12706 -0.00345 0.00000 -0.01339 -0.01317 -3.14023 D14 -1.04946 -0.00890 0.00000 -0.03497 -0.03466 -1.08412 D15 1.03647 -0.00236 0.00000 -0.00310 -0.00289 1.03358 D16 1.01956 0.00134 0.00000 -0.00238 -0.00284 1.01672 D17 3.09716 -0.00412 0.00000 -0.02396 -0.02433 3.07284 D18 -1.10009 0.00243 0.00000 0.00791 0.00744 -1.09265 D19 -1.06818 0.00302 0.00000 0.01125 0.01116 -1.05702 D20 1.00942 -0.00244 0.00000 -0.01033 -0.01032 0.99910 D21 3.09535 0.00410 0.00000 0.02154 0.02144 3.11679 D22 1.30717 -0.01025 0.00000 -0.06660 -0.06706 1.24011 D23 -2.85651 -0.00985 0.00000 -0.06360 -0.06359 -2.92010 D24 -0.81338 0.00188 0.00000 -0.02103 -0.02187 -0.83525 D25 -1.31892 0.01759 0.00000 0.08229 0.08190 -1.23701 D26 2.87342 0.00860 0.00000 0.05839 0.05812 2.93154 D27 0.83660 -0.00012 0.00000 0.01686 0.01633 0.85293 D28 1.78263 -0.00166 0.00000 -0.01078 -0.01011 1.77252 D29 -1.34443 -0.00152 0.00000 -0.00944 -0.00878 -1.35321 D30 -2.42080 0.00017 0.00000 0.00284 0.00246 -2.41833 D31 0.73533 0.00030 0.00000 0.00418 0.00380 0.73912 D32 -0.34078 0.00149 0.00000 0.00805 0.00777 -0.33301 D33 2.81535 0.00162 0.00000 0.00939 0.00910 2.82445 D34 0.96762 0.00183 0.00000 0.01028 0.00891 0.97653 D35 -1.17505 0.00286 0.00000 0.00873 0.00787 -1.16717 D36 3.07710 -0.00025 0.00000 -0.00135 -0.00211 3.07499 D37 -0.73366 -0.00670 0.00000 -0.04086 -0.04107 -0.77473 D38 1.32817 -0.00430 0.00000 -0.02816 -0.02821 1.29996 D39 -2.84322 -0.00421 0.00000 -0.03493 -0.03500 -2.87822 D40 1.37935 -0.00156 0.00000 -0.01324 -0.01361 1.36575 D41 -2.84201 0.00084 0.00000 -0.00054 -0.00075 -2.84276 D42 -0.73020 0.00094 0.00000 -0.00731 -0.00754 -0.73774 D43 -2.80593 -0.00230 0.00000 -0.01949 -0.01974 -2.82567 D44 -0.74410 0.00010 0.00000 -0.00680 -0.00689 -0.75099 D45 1.36770 0.00019 0.00000 -0.01356 -0.01368 1.35402 D46 1.19368 -0.00766 0.00000 -0.03201 -0.03154 1.16214 D47 -2.99298 -0.00079 0.00000 -0.00955 -0.00988 -3.00286 D48 -0.95783 0.00166 0.00000 0.00931 0.00881 -0.94903 D49 -1.00050 0.00123 0.00000 0.00915 0.00907 -0.99143 D50 1.20543 -0.01046 0.00000 -0.04166 -0.04189 1.16353 D51 -3.02603 -0.00447 0.00000 -0.01554 -0.01585 -3.04188 D52 0.88986 -0.00531 0.00000 -0.02428 -0.02408 0.86577 D53 -1.20739 -0.00540 0.00000 -0.02703 -0.02667 -1.23406 D54 3.02561 -0.00438 0.00000 -0.02746 -0.02743 2.99819 D55 -1.32883 -0.00074 0.00000 0.00387 0.00352 -1.32532 D56 2.85710 -0.00083 0.00000 0.00112 0.00093 2.85804 D57 0.80692 0.00019 0.00000 0.00069 0.00017 0.80709 D58 2.95357 -0.00545 0.00000 -0.02964 -0.02967 2.92390 D59 0.85633 -0.00555 0.00000 -0.03239 -0.03225 0.82407 D60 -1.19386 -0.00453 0.00000 -0.03281 -0.03301 -1.22687 D61 1.09808 0.00454 0.00000 0.02002 0.02011 1.11819 D62 -2.93134 -0.00509 0.00000 -0.02270 -0.02261 -2.95395 D63 -0.96343 0.00230 0.00000 0.01873 0.01854 -0.94489 D64 -0.86558 0.00098 0.00000 0.00606 0.00607 -0.85951 D65 -2.94716 -0.00068 0.00000 -0.00251 -0.00252 -2.94969 D66 1.27148 -0.00296 0.00000 -0.01851 -0.01863 1.25286 D67 1.25553 -0.00534 0.00000 -0.02287 -0.02292 1.23260 D68 -0.82606 -0.00701 0.00000 -0.03143 -0.03151 -0.85757 D69 -2.89059 -0.00928 0.00000 -0.04744 -0.04761 -2.93821 D70 -3.01004 0.00421 0.00000 0.02736 0.02742 -2.98262 D71 1.19156 0.00255 0.00000 0.01880 0.01883 1.21039 D72 -0.87298 0.00027 0.00000 0.00280 0.00273 -0.87025 D73 2.92942 0.00161 0.00000 0.00669 0.00677 2.93619 D74 0.78683 0.00268 0.00000 0.01082 0.01128 0.79812 D75 -1.26347 -0.00501 0.00000 -0.02395 -0.02450 -1.28797 D76 1.43130 0.00026 0.00000 -0.01621 -0.01574 1.41556 D77 -2.79628 -0.00410 0.00000 -0.02071 -0.02083 -2.81711 D78 -0.70127 -0.00236 0.00000 -0.01845 -0.01881 -0.72007 D79 -1.18249 0.00148 0.00000 0.00768 0.00765 -1.17484 D80 0.96757 -0.00004 0.00000 0.00086 0.00088 0.96845 D81 3.04032 -0.00073 0.00000 -0.00208 -0.00206 3.03825 D82 -3.13870 0.00060 0.00000 0.00472 0.00472 -3.13398 D83 0.00110 0.00050 0.00000 0.00389 0.00389 0.00500 D84 -0.01106 0.00043 0.00000 0.00330 0.00330 -0.00776 D85 3.12874 0.00032 0.00000 0.00247 0.00248 3.13122 D86 3.13957 -0.00053 0.00000 -0.00414 -0.00414 3.13543 D87 0.00046 -0.00076 0.00000 -0.00593 -0.00593 -0.00548 D88 0.01198 -0.00033 0.00000 -0.00267 -0.00267 0.00931 D89 -3.12713 -0.00056 0.00000 -0.00446 -0.00446 -3.13159 D90 0.00286 -0.00023 0.00000 -0.00178 -0.00177 0.00108 D91 -3.14049 -0.00007 0.00000 -0.00056 -0.00054 -3.14103 D92 -3.13696 -0.00012 0.00000 -0.00097 -0.00096 -3.13792 D93 0.00288 0.00003 0.00000 0.00026 0.00027 0.00315 D94 0.00448 -0.00004 0.00000 -0.00036 -0.00037 0.00411 D95 -3.14139 0.00018 0.00000 0.00148 0.00149 -3.13991 D96 -3.13529 -0.00020 0.00000 -0.00166 -0.00166 -3.13695 D97 0.00203 0.00001 0.00000 0.00018 0.00020 0.00222 D98 -0.00348 0.00012 0.00000 0.00095 0.00095 -0.00253 D99 3.13581 0.00023 0.00000 0.00184 0.00183 3.13764 D100 -3.14110 -0.00010 0.00000 -0.00080 -0.00079 3.14129 D101 -0.00181 0.00002 0.00000 0.00009 0.00009 -0.00173 D102 0.00680 -0.00013 0.00000 -0.00090 -0.00088 0.00592 D103 -3.13918 0.00016 0.00000 0.00114 0.00111 -3.13807 D104 -0.00489 0.00008 0.00000 0.00062 0.00061 -0.00428 D105 3.13424 0.00031 0.00000 0.00240 0.00239 3.13663 D106 3.13901 -0.00003 0.00000 -0.00025 -0.00026 3.13875 D107 -0.00505 0.00020 0.00000 0.00153 0.00152 -0.00352 D108 -1.09232 0.00052 0.00000 0.00253 0.00241 -1.08991 D109 1.07634 -0.00054 0.00000 -0.00224 -0.00213 1.07421 D110 3.13240 0.00012 0.00000 0.00072 0.00071 3.13311 Item Value Threshold Converged? Maximum Force 0.064607 0.000450 NO RMS Force 0.011562 0.000300 NO Maximum Displacement 0.344060 0.001800 NO RMS Displacement 0.097689 0.001200 NO Predicted change in Energy=-3.887015D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003370 -0.044643 -0.075825 2 8 0 0.084032 -0.089023 1.357865 3 6 0 1.484256 -0.090076 1.674492 4 8 0 2.002114 1.194712 1.385815 5 6 0 2.061183 1.424605 -0.018192 6 6 0 0.660172 1.221973 -0.638384 7 1 0 0.063224 2.106283 -0.354429 8 8 0 0.763241 1.101688 -2.068380 9 6 0 -0.561915 1.103332 -2.620536 10 6 0 -1.475528 0.002898 -2.060020 11 6 0 -1.464600 -0.043273 -0.525384 12 8 0 -2.122061 -1.234033 -0.118650 13 1 0 -2.376193 -1.131998 0.799902 14 1 0 -2.003134 0.827694 -0.106921 15 8 0 -1.023342 -1.244117 -2.560604 16 1 0 -1.488780 -1.913875 -2.049711 17 1 0 -2.507337 0.170215 -2.425409 18 8 0 -1.209263 2.347040 -2.446014 19 6 0 -0.578116 3.411621 -3.137406 20 1 0 0.413883 3.637238 -2.711610 21 1 0 -0.480820 3.182549 -4.214398 22 1 0 -1.223211 4.295480 -3.017696 23 1 0 -0.463791 0.905246 -3.707724 24 1 0 2.805993 0.756476 -0.493146 25 1 0 2.406190 2.462981 -0.152702 26 6 0 1.693362 -0.446914 3.132857 27 6 0 2.089539 -1.719505 3.495503 28 6 0 2.275113 -2.060960 4.819931 29 6 0 2.066103 -1.130361 5.824812 30 6 0 1.662776 0.143362 5.458511 31 6 0 1.476641 0.480918 4.138066 32 1 0 1.153575 1.493021 3.883353 33 1 0 1.489782 0.889027 6.240543 34 8 0 2.225399 -1.372604 7.163526 35 6 0 2.641115 -2.665482 7.561840 36 1 0 1.900037 -3.432709 7.275756 37 1 0 3.635395 -2.913070 7.150359 38 1 0 2.714750 -2.644246 8.659284 39 1 0 2.589533 -3.082230 5.047763 40 1 0 2.259764 -2.479221 2.726050 41 1 0 2.016100 -0.838535 1.054701 42 1 0 0.468762 -0.948231 -0.506056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436643 0.000000 3 C 2.293185 1.435577 0.000000 4 O 2.769002 2.308202 1.414988 0.000000 5 C 2.529151 2.844948 2.343562 1.423930 0.000000 6 C 1.533682 2.456758 2.783879 2.428772 1.545486 7 H 2.169720 2.784197 3.310566 2.760200 2.137657 8 O 2.421106 3.690294 3.993652 3.670820 2.447897 9 C 2.848324 4.203170 4.904927 4.757462 3.708916 10 C 2.475162 3.758007 4.766083 5.038670 4.324192 11 C 1.535266 2.438644 3.679321 4.147698 3.852669 12 O 2.435968 2.891019 4.186827 5.017075 4.957618 13 H 2.758906 2.729804 4.093114 4.992640 5.186116 14 H 2.188149 2.709656 4.022142 4.290102 4.108874 15 O 2.943977 4.232602 5.055284 5.538547 4.806270 16 H 3.101091 4.173176 5.102438 5.801077 5.279654 17 H 3.445338 4.592991 5.727980 5.992510 5.314090 18 O 3.578885 4.698565 5.493009 5.130664 4.176245 19 C 4.653726 5.735889 6.298383 5.659665 4.543526 20 H 4.546662 5.527609 5.854610 5.027654 3.855366 21 H 5.270389 6.486321 7.017879 6.440407 5.211554 22 H 5.384772 6.330742 6.969943 6.277610 5.293977 23 H 3.783018 5.191231 5.809803 5.666447 4.500875 24 H 2.944596 3.398556 2.676246 2.090160 1.107574 25 H 3.473850 3.766558 3.272110 2.034409 1.102429 26 C 3.648772 2.422524 1.515878 2.417109 3.683338 27 C 4.462247 3.354105 2.517437 3.598762 4.715112 28 C 5.761491 4.547006 3.795210 4.739945 5.966771 29 C 6.344381 4.996659 4.318089 5.011462 6.377191 30 C 5.780817 4.400196 3.795413 4.219874 5.638668 31 C 4.494844 3.161283 2.528891 2.891455 4.301943 32 H 4.400281 3.166208 2.737629 2.654562 4.006306 33 H 6.555735 5.174287 4.669849 4.891248 6.307543 34 O 7.688244 6.319709 5.685391 6.326367 7.708983 35 C 8.494730 7.187915 6.529312 7.311136 8.632614 36 H 8.313969 7.035591 6.536071 7.490985 8.764767 37 H 8.581213 7.358016 6.525474 7.264396 8.525356 38 H 9.508504 8.170713 7.538250 8.255229 9.606315 39 H 6.493561 5.371421 4.642583 5.661021 6.801075 40 H 4.343845 3.509812 2.723086 3.919234 4.775998 41 H 2.441196 2.094412 1.107785 2.060079 2.504981 42 H 1.103703 2.088171 2.553908 3.243848 2.898994 6 7 8 9 10 6 C 0.000000 7 H 1.104074 0.000000 8 O 1.438743 2.106386 0.000000 9 C 2.331631 2.555768 1.435590 0.000000 10 C 2.840495 3.114647 2.493891 1.536171 0.000000 11 C 2.475535 2.642738 2.941946 2.553273 1.535369 12 O 3.747387 3.998596 4.193090 3.762548 2.391008 13 H 4.102361 4.215412 4.803378 4.470761 3.205986 14 H 2.744286 2.442516 3.402238 2.910558 2.184778 15 O 3.551163 4.156082 2.989476 2.393121 1.417781 16 H 4.055044 4.630806 3.763716 3.207562 1.916846 17 H 3.785864 3.826891 3.419326 2.166436 1.107309 18 O 2.833388 2.460064 2.363108 1.412914 2.390584 19 C 3.545847 3.140093 2.877125 2.365505 3.685852 20 H 3.192559 2.832506 2.639093 2.716828 4.147635 21 H 4.234808 4.043970 3.237756 2.621091 3.967490 22 H 4.319109 3.679740 3.879111 3.284031 4.405346 23 H 3.283970 3.600670 2.057097 1.109434 2.133723 24 H 2.200529 3.060066 2.602570 3.998613 4.621081 25 H 2.196489 2.378532 2.867442 4.092493 4.975701 26 C 4.251461 4.619234 5.506011 6.371112 6.100014 27 C 5.271092 5.793495 6.377695 7.239099 6.822039 28 C 6.571064 7.002311 7.728966 8.568665 8.103119 29 C 7.020186 7.257438 8.305538 9.122487 8.717683 30 C 6.272219 6.340496 7.640787 8.434559 8.148434 31 C 4.902066 4.982175 6.278078 7.086735 6.881866 32 H 4.556645 4.418569 5.977342 6.737606 6.667558 33 H 6.936767 6.856415 8.343337 9.098028 8.858760 34 O 8.369681 8.561385 9.668925 10.470304 10.033079 35 C 9.288709 9.595967 10.509953 11.320078 10.800333 36 H 9.264823 9.605938 10.448250 11.161249 10.504977 37 H 9.306721 9.709591 10.457184 11.367467 10.929569 38 H 10.276944 10.528302 11.529231 12.329445 11.809711 39 H 7.387887 7.904846 8.454585 9.287270 8.750047 40 H 5.251376 5.944828 6.168391 7.027272 6.558947 41 H 2.991784 3.804119 3.884296 4.891255 4.754047 42 H 2.182644 3.085046 2.594174 3.121255 2.664529 11 12 13 14 15 11 C 0.000000 12 O 1.419717 0.000000 13 H 1.942346 0.958505 0.000000 14 H 1.106216 2.065188 2.191323 0.000000 15 O 2.403925 2.677765 3.624331 3.357522 0.000000 16 H 2.413153 2.142948 3.085308 3.399293 0.962403 17 H 2.177836 2.727909 3.480746 2.462090 2.054472 18 O 3.076948 4.367368 4.899122 2.899999 3.597792 19 C 4.420951 5.751414 6.275345 4.229799 4.712412 20 H 4.674874 6.073198 6.546820 4.529891 5.090781 21 H 4.998257 6.242998 6.881204 4.973344 4.756548 22 H 5.009457 6.307766 6.735053 4.594173 5.562016 23 H 3.468227 4.495312 5.303428 3.916807 2.499750 24 H 4.344952 5.328048 5.665101 4.825137 4.789631 25 H 4.626361 5.845864 6.058261 4.703020 5.594842 26 C 4.849575 5.074378 4.740601 5.077881 6.358578 27 C 5.622206 5.570939 5.249209 6.017945 6.825867 28 C 6.828536 6.663972 6.217575 7.135936 8.125228 29 C 7.346606 7.271602 6.706990 7.455074 8.937159 30 C 6.754429 6.879457 6.296225 6.699346 8.570095 31 C 5.538361 5.831925 5.346884 5.499909 7.355124 32 H 5.352756 5.846592 5.371932 5.131253 7.331812 33 H 7.441460 7.615256 6.973584 7.245310 9.398206 34 O 8.631487 8.482317 7.856733 8.693745 10.253269 35 C 9.441191 9.150236 8.558549 9.621914 10.858748 36 H 9.146958 8.699925 8.094201 9.374951 10.492381 37 H 9.652084 9.423692 8.924109 9.922421 10.899176 38 H 10.420660 10.121046 9.485488 10.543204 11.908803 39 H 7.532014 7.232343 6.819543 7.934158 8.620834 40 H 5.511493 5.370587 5.197803 6.093744 6.344523 41 H 3.904406 4.319439 4.409454 4.503324 4.740584 42 H 2.134763 2.635172 3.135772 3.069771 2.556382 16 17 18 19 20 16 H 0.000000 17 H 2.349902 0.000000 18 O 4.288424 2.534558 0.000000 19 C 5.511198 3.838691 1.417641 0.000000 20 H 5.905344 4.542651 2.090396 1.102845 0.000000 21 H 5.628090 4.047395 2.087077 1.105374 1.807099 22 H 6.289961 4.360917 2.030625 1.100766 1.790823 23 H 3.427398 2.522039 2.055824 2.572984 3.037488 24 H 5.291384 5.684084 4.739817 5.049168 4.352305 25 H 6.158433 5.879177 4.283015 4.326021 3.449083 26 C 6.255958 6.994358 6.881512 7.704810 7.243974 27 C 6.602389 7.730428 7.919628 8.800019 8.368439 28 C 7.834570 8.963532 9.185058 10.070217 9.625889 29 C 8.675205 9.522289 9.551277 10.389555 9.916165 30 C 8.398685 8.918898 8.694038 9.465352 8.973170 31 C 7.267554 7.684258 7.351639 8.108239 7.616421 32 H 7.334181 7.413000 6.809789 7.481366 6.974120 33 H 9.244262 9.570390 9.212323 9.929029 9.426095 34 O 9.948459 10.804016 10.861672 11.698620 11.220447 35 C 10.488225 11.588481 11.836719 12.718825 12.256779 36 H 10.037692 11.248049 11.729708 12.705119 12.326406 37 H 10.578131 11.787075 11.967867 12.790368 12.269601 38 H 11.527605 12.572263 12.792124 13.663030 13.192736 39 H 8.268726 9.612741 10.003225 10.917926 10.492501 40 H 6.097466 7.502152 7.878907 8.782693 8.389666 41 H 4.803948 5.795707 5.727639 6.509036 6.065043 42 H 2.673445 3.713759 4.175885 5.198872 5.088616 21 22 23 24 25 21 H 0.000000 22 H 1.794953 0.000000 23 H 2.333049 3.542110 0.000000 24 H 5.526001 5.927257 4.587715 0.000000 25 H 5.034876 4.973810 4.827164 1.785470 0.000000 26 C 8.478338 8.296143 7.298986 3.979195 4.446404 27 C 9.491020 9.464466 8.080551 4.749012 5.559035 28 C 10.803178 10.680402 9.435087 6.037265 6.723861 29 C 11.219347 10.883440 10.070417 6.635073 6.982725 30 C 10.363244 9.869907 9.440478 6.091394 6.117108 31 C 8.994116 8.546637 8.093316 4.826100 4.816983 32 H 8.432041 7.818399 7.783688 4.735687 4.335852 33 H 10.883441 10.231287 10.138280 6.862401 6.647610 34 O 12.551104 12.152258 11.428230 7.968357 8.262663 35 C 13.513909 13.240642 12.222669 8.753273 9.266633 36 H 13.470477 13.245178 12.043354 8.872760 9.497229 37 H 13.537264 13.377540 12.218054 8.519193 9.151370 38 H 14.487750 14.142814 13.253110 9.764232 10.189705 39 H 11.595782 11.576668 10.093628 6.744198 7.604461 40 H 9.366764 9.540351 7.763107 4.596882 5.721365 41 H 7.082876 7.309970 5.645470 2.358776 3.536948 42 H 5.631772 6.055379 3.815195 2.892895 3.938890 26 27 28 29 30 26 C 0.000000 27 C 1.381288 0.000000 28 C 2.406200 1.380267 0.000000 29 C 2.802259 2.402773 1.385455 0.000000 30 C 2.399589 2.739672 2.375243 1.385360 0.000000 31 C 1.385022 2.372845 2.750208 2.405992 1.375559 32 H 2.148944 3.368498 3.842630 3.388820 2.135880 33 H 3.388789 3.833978 3.367092 2.140772 1.094311 34 O 4.169684 3.686894 2.443102 1.369749 2.349846 35 C 5.043429 4.211200 2.831514 2.388410 3.642904 36 H 5.110900 4.154671 2.837861 2.726467 4.018328 37 H 5.098406 4.143940 2.829727 2.719891 4.011902 38 H 6.034310 5.283055 3.908214 3.278235 4.372912 39 H 3.378592 2.125212 1.092593 2.165081 3.381130 40 H 2.148622 1.094625 2.135302 3.385152 3.834146 41 H 2.139219 2.595962 3.967161 4.779291 4.525759 42 H 3.872034 4.385688 5.732992 6.531811 6.180073 31 32 33 34 35 31 C 0.000000 32 H 1.092521 0.000000 33 H 2.141759 2.456458 0.000000 34 O 3.626237 4.485549 2.551080 0.000000 35 C 4.793544 5.747799 3.963071 1.415276 0.000000 36 H 5.033969 6.027306 4.462889 2.088657 1.104391 37 H 5.025265 6.020498 4.459525 2.088372 1.104178 38 H 5.633913 6.508745 4.453636 2.023321 1.100116 39 H 3.842149 4.934648 4.289879 2.744425 2.548906 40 H 3.371868 4.282722 4.928450 4.573508 4.854378 41 H 3.396927 3.765816 5.491305 6.135697 6.787580 42 H 4.962475 5.069082 7.066441 7.879616 8.529890 36 37 38 39 40 36 H 0.000000 37 H 1.815825 0.000000 38 H 1.788738 1.787934 0.000000 39 H 2.358430 2.354433 3.640136 0.000000 40 H 4.662442 4.653504 5.952941 2.421305 0.000000 41 H 6.741271 6.639493 7.847190 4.616009 2.354704 42 H 8.293237 8.515213 9.587721 6.316370 3.999766 41 42 41 H 0.000000 42 H 2.200511 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 -1.371383 0.489823 0.132272 2 8 0 -0.040181 0.393334 -0.399269 3 6 0 0.697265 -0.417192 0.528147 4 8 0 0.233180 -1.749111 0.414977 5 6 0 -1.079745 -1.886034 0.948883 6 6 0 -2.032281 -0.889066 0.250846 7 1 0 -2.224207 -1.295897 -0.757436 8 8 0 -3.253338 -0.761323 1.000966 9 6 0 -4.179051 0.020602 0.231181 10 6 0 -3.650822 1.408229 -0.162882 11 6 0 -2.250605 1.346511 -0.789735 12 8 0 -1.752285 2.672885 -0.879209 13 1 0 -1.035721 2.676769 -1.515805 14 1 0 -2.298584 0.909411 -1.804799 15 8 0 -3.596157 2.208427 1.006219 16 1 0 -3.092414 2.991376 0.762388 17 1 0 -4.361371 1.876586 -0.871328 18 8 0 -4.589642 -0.646606 -0.944648 19 6 0 -5.316622 -1.836986 -0.691268 20 1 0 -4.677907 -2.609637 -0.231573 21 1 0 -6.189927 -1.638025 -0.043500 22 1 0 -5.672004 -2.206204 -1.665469 23 1 0 -5.070226 0.194234 0.868758 24 1 0 -1.074703 -1.728988 2.045255 25 1 0 -1.389482 -2.926927 0.759269 26 6 0 2.182356 -0.330891 0.236695 27 6 0 3.004474 0.469426 1.005831 28 6 0 4.356797 0.564550 0.746387 29 6 0 4.926523 -0.143730 -0.299193 30 6 0 4.098476 -0.940711 -1.072744 31 6 0 2.750688 -1.032553 -0.813522 32 1 0 2.124655 -1.666590 -1.445726 33 1 0 4.532330 -1.503704 -1.904805 34 8 0 6.254604 -0.116200 -0.633343 35 6 0 7.121035 0.687574 0.145279 36 1 0 6.845576 1.755167 0.081658 37 1 0 7.142360 0.353793 1.197583 38 1 0 8.127924 0.561588 -0.279642 39 1 0 4.958457 1.212654 1.388047 40 1 0 2.585122 1.044774 1.837289 41 1 0 0.526234 -0.064787 1.564365 42 1 0 -1.348190 0.995842 1.112867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7485310 0.1149362 0.1070027 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 1912.5309505691 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= 3.78D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/537418/Gau-20642.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999979 0.005597 0.000276 -0.003366 Ang= 0.75 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) = -1110.12988384 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 -0.016276165 0.002388285 -0.000010422 2 8 0.012502118 -0.007265096 -0.010848889 3 6 -0.001740679 0.001378634 0.011685931 4 8 0.005055981 -0.003376691 0.002194353 5 6 0.001294805 0.002700382 -0.007891843 6 6 0.015594763 0.002506361 0.007124670 7 1 -0.000476454 -0.005187621 -0.003213749 8 8 -0.018070874 0.002864804 0.005575576 9 6 0.001616961 0.002279683 -0.016959338 10 6 -0.011018407 -0.004201024 0.004186815 11 6 0.003702600 0.005137016 0.008750089 12 8 -0.003574597 -0.005157517 -0.013521149 13 1 0.000589580 -0.000508525 0.009859868 14 1 0.005819983 -0.000845642 -0.003527559 15 8 0.009882585 0.006131797 -0.009091777 16 1 -0.004638676 -0.006647015 0.005443385 17 1 0.004700924 0.005194387 0.003131909 18 8 -0.000820969 -0.007408843 0.003409415 19 6 0.000307104 0.006862682 -0.000105810 20 1 -0.002769661 -0.001509042 -0.003754148 21 1 0.001222109 0.000809952 0.003523978 22 1 0.002256799 -0.004526999 -0.000503263 23 1 0.007649170 0.000470424 0.007432791 24 1 -0.004440669 0.000551563 0.001189134 25 1 -0.001676254 -0.005561612 0.000490147 26 6 -0.004085530 0.008133409 -0.018197990 27 6 0.002022966 -0.009299780 -0.015169434 28 6 0.007226490 -0.024433868 0.006652502 29 6 0.002204313 -0.006009653 0.009479764 30 6 -0.005007589 0.019925602 0.017306379 31 6 -0.006059092 0.016760298 -0.002531025 32 1 0.002125381 -0.004225286 0.000290245 33 1 0.001212280 -0.004460115 -0.002554158 34 8 -0.001165607 0.003786574 -0.003039928 35 6 0.001412233 -0.003560000 0.004691746 36 1 0.004441346 0.001735868 -0.000358143 37 1 -0.004589036 -0.001016273 0.000238866 38 1 -0.000849030 0.001310442 -0.005071464 39 1 -0.001366757 0.005111968 0.000483908 40 1 -0.000367650 0.003251285 0.002870069 41 1 -0.005225874 0.001352086 -0.001130553 42 1 0.001379080 0.004557098 0.001469102 ------------------------------------------------------------------- Cartesian Forces: Max 0.024433868 RMS 0.006960102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016266479 RMS 0.003713678 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= -3.68D-02 DEPred=-3.89D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1325D+00 Trust test= 9.46D-01 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00522 0.00592 0.00946 0.01355 Eigenvalues --- 0.01473 0.01490 0.01509 0.01557 0.01596 Eigenvalues --- 0.01857 0.02019 0.02605 0.02644 0.02718 Eigenvalues --- 0.02791 0.02812 0.02824 0.02835 0.02839 Eigenvalues --- 0.02845 0.02855 0.03302 0.04035 0.04114 Eigenvalues --- 0.04761 0.04845 0.05017 0.05351 0.05524 Eigenvalues --- 0.05856 0.05973 0.06182 0.06324 0.06716 Eigenvalues --- 0.06826 0.07051 0.07194 0.07306 0.08936 Eigenvalues --- 0.09999 0.10046 0.10065 0.10467 0.10612 Eigenvalues --- 0.10672 0.11389 0.11475 0.12061 0.14114 Eigenvalues --- 0.15054 0.15962 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16105 0.16413 0.17665 Eigenvalues --- 0.18936 0.19551 0.20353 0.21062 0.22007 Eigenvalues --- 0.22923 0.23101 0.23909 0.24977 0.24997 Eigenvalues --- 0.25000 0.25091 0.27275 0.27835 0.28112 Eigenvalues --- 0.28892 0.29809 0.30890 0.31553 0.31623 Eigenvalues --- 0.31666 0.31738 0.31758 0.31801 0.31811 Eigenvalues --- 0.31950 0.32000 0.32007 0.32030 0.32053 Eigenvalues --- 0.32062 0.33121 0.33263 0.33290 0.33408 Eigenvalues --- 0.37018 0.37199 0.37938 0.38095 0.39697 Eigenvalues --- 0.41634 0.42440 0.42973 0.43180 0.43962 Eigenvalues --- 0.44455 0.49911 0.50058 0.50349 0.55668 Eigenvalues --- 0.56405 0.56575 0.58498 0.59044 0.59534 RFO step: Lambda=-9.79157858D-03 EMin= 4.59944807D-03 Quartic linear search produced a step of 0.57413. Iteration 1 RMS(Cart)= 0.21146782 RMS(Int)= 0.00686533 Iteration 2 RMS(Cart)= 0.01908812 RMS(Int)= 0.00088871 Iteration 3 RMS(Cart)= 0.00007842 RMS(Int)= 0.00088809 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00088809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71486 -0.00525 0.00081 -0.01894 -0.01843 2.69643 R2 2.89824 -0.00105 -0.00604 -0.00278 -0.00999 2.88825 R3 2.90123 -0.00461 -0.00327 -0.01937 -0.02297 2.87826 R4 2.08570 -0.00372 -0.01584 0.00442 -0.01142 2.07427 R5 2.71285 -0.00637 -0.00341 -0.01176 -0.01531 2.69754 R6 2.67394 -0.00323 -0.00923 0.00871 -0.00063 2.67331 R7 2.86459 -0.00677 -0.00787 -0.02281 -0.03068 2.83391 R8 2.09341 -0.00279 -0.01244 0.00407 -0.00837 2.08504 R9 2.69084 0.00225 0.00986 -0.00587 0.00426 2.69509 R10 2.92055 -0.00330 -0.00154 -0.02769 -0.02906 2.89149 R11 2.09301 -0.00383 -0.01084 -0.00302 -0.01386 2.07915 R12 2.08329 -0.00582 -0.01691 -0.00404 -0.02095 2.06234 R13 2.08640 -0.00472 -0.01693 0.00110 -0.01583 2.07056 R14 2.71883 -0.00463 -0.00844 -0.00901 -0.01728 2.70155 R15 2.71287 -0.00867 -0.01220 -0.01760 -0.02947 2.68340 R16 2.90294 0.00021 -0.00788 0.00798 0.00128 2.90422 R17 2.67002 -0.00485 -0.01365 0.00085 -0.01280 2.65722 R18 2.09653 -0.00669 -0.01776 -0.00769 -0.02545 2.07108 R19 2.90143 0.00161 0.00944 -0.00283 0.00656 2.90799 R20 2.67922 0.00341 0.00825 0.00065 0.00890 2.68812 R21 2.09251 -0.00463 -0.01201 -0.00523 -0.01724 2.07527 R22 2.68288 0.00509 0.01365 -0.00104 0.01261 2.69549 R23 2.09045 -0.00483 -0.01295 -0.00488 -0.01783 2.07261 R24 1.81131 0.00924 0.01824 -0.00042 0.01783 1.82914 R25 1.81868 0.00976 0.01946 -0.00044 0.01902 1.83770 R26 2.67895 0.00209 0.00120 0.00577 0.00696 2.68592 R27 2.08407 -0.00425 -0.01338 -0.00134 -0.01472 2.06935 R28 2.08885 -0.00349 -0.01118 -0.00088 -0.01206 2.07680 R29 2.08015 -0.00501 -0.01588 -0.00147 -0.01734 2.06280 R30 2.61026 0.01352 0.04067 -0.01748 0.02315 2.63341 R31 2.61731 0.01627 0.04540 -0.01646 0.02891 2.64622 R32 2.60833 0.01594 0.04078 -0.01103 0.02974 2.63807 R33 2.06854 -0.00433 -0.00991 -0.00589 -0.01580 2.05274 R34 2.61813 0.01435 0.04112 -0.01493 0.02622 2.64436 R35 2.06470 -0.00507 -0.01048 -0.00836 -0.01884 2.04587 R36 2.61795 0.01608 0.04073 -0.00968 0.03109 2.64904 R37 2.58845 -0.00395 -0.00598 -0.00402 -0.01001 2.57844 R38 2.59943 0.01313 0.03741 -0.01443 0.02298 2.62241 R39 2.06795 -0.00506 -0.01042 -0.00848 -0.01891 2.04904 R40 2.06457 -0.00461 -0.01194 -0.00434 -0.01627 2.04829 R41 2.67448 0.00138 0.00003 0.00481 0.00484 2.67933 R42 2.08700 -0.00409 -0.01281 -0.00146 -0.01427 2.07273 R43 2.08659 -0.00399 -0.01246 -0.00144 -0.01390 2.07269 R44 2.07892 -0.00509 -0.01628 -0.00126 -0.01754 2.06138 A1 1.94713 -0.00315 -0.02269 -0.00330 -0.02767 1.91946 A2 1.92403 0.00238 0.02052 -0.01620 0.00601 1.93004 A3 1.91776 0.00108 0.00558 0.00117 0.00569 1.92345 A4 1.87689 0.00297 0.01604 0.01267 0.02869 1.90558 A5 1.93111 -0.00240 -0.01108 -0.01847 -0.03071 1.90040 A6 1.86478 -0.00071 -0.00673 0.02534 0.01950 1.88428 A7 1.84927 0.00692 0.05283 0.01245 0.06114 1.91041 A8 1.88736 0.00210 0.00196 0.04706 0.04465 1.93201 A9 1.92507 0.00094 0.01285 -0.03409 -0.01952 1.90555 A10 1.92343 -0.00544 -0.02782 -0.02284 -0.04986 1.87357 A11 1.93856 -0.00310 -0.00569 -0.02674 -0.03005 1.90850 A12 1.90035 -0.00051 -0.00835 0.01434 0.00659 1.90694 A13 1.88913 0.00584 0.02653 0.02204 0.04811 1.93725 A14 1.94221 0.00052 0.01100 0.01321 0.01955 1.96176 A15 1.91442 -0.00130 -0.00039 -0.00876 -0.01190 1.90253 A16 1.93192 0.00279 0.01706 -0.00397 0.01399 1.94591 A17 1.86017 -0.00111 -0.00957 0.00298 -0.00578 1.85440 A18 1.93738 -0.00210 -0.00830 -0.00625 -0.01537 1.92201 A19 1.93717 0.00099 -0.00033 0.00394 0.00564 1.94280 A20 1.88117 0.00086 0.00179 0.01282 0.01439 1.89556 A21 1.92762 0.00196 0.01180 -0.01657 -0.00739 1.92023 A22 1.91303 -0.00082 -0.00342 -0.00128 -0.00464 1.90840 A23 1.90308 -0.00215 -0.01447 0.01258 -0.00280 1.90028 A24 1.85658 0.00208 0.00934 0.03954 0.04977 1.90635 A25 1.92290 0.00114 0.01104 -0.01694 -0.00415 1.91875 A26 1.94048 -0.00210 -0.01289 -0.01747 -0.03073 1.90975 A27 1.89237 0.00710 0.03709 0.03119 0.06846 1.96083 A28 1.99086 -0.00197 -0.01110 -0.00806 -0.01972 1.97114 A29 1.95673 0.00192 0.00590 0.00019 0.00512 1.96184 A30 1.87032 -0.00261 -0.00936 -0.04214 -0.05092 1.81939 A31 1.88915 -0.00430 -0.01849 -0.00978 -0.02851 1.86064 A32 1.85695 0.00484 0.02176 0.02996 0.05160 1.90855 A33 1.89519 0.00261 0.01425 0.03391 0.04826 1.94344 A34 1.96277 0.00021 0.00266 0.00007 0.00216 1.96493 A35 1.88763 -0.00295 -0.02051 -0.00782 -0.02783 1.85979 A36 1.90238 -0.00183 -0.01359 -0.01275 -0.02616 1.87621 A37 1.90095 0.00127 0.01088 0.00894 0.01978 1.92073 A38 1.91877 0.00077 0.00465 -0.01524 -0.01116 1.90761 A39 1.88977 0.00259 0.01676 0.02831 0.04427 1.93404 A40 1.87498 -0.00121 -0.00024 0.01763 0.01663 1.89161 A41 1.93709 0.00253 0.01140 0.00513 0.01672 1.95380 A42 1.93416 -0.00142 -0.01206 -0.01909 -0.03100 1.90315 A43 1.88418 -0.00313 -0.01541 -0.01993 -0.03421 1.84997 A44 1.92939 0.00086 0.00125 -0.01158 -0.01067 1.91873 A45 1.90344 0.00228 0.01470 0.02723 0.04183 1.94527 A46 1.88393 0.00025 0.00871 -0.01113 -0.00242 1.88152 A47 1.84463 -0.00037 0.00087 -0.00470 -0.00383 1.84080 A48 1.97882 0.00099 -0.00536 0.01362 0.00826 1.98709 A49 1.94528 0.00145 0.01015 -0.00303 0.00710 1.95238 A50 1.93772 0.00036 0.00350 -0.00446 -0.00097 1.93675 A51 1.86401 -0.00077 -0.00716 0.00674 -0.00044 1.86357 A52 1.91707 -0.00244 -0.01053 -0.01106 -0.02160 1.89547 A53 1.89746 0.00111 0.00350 0.00934 0.01282 1.91028 A54 1.90069 0.00037 0.00055 0.00353 0.00408 1.90477 A55 2.10484 -0.00121 -0.00554 0.00071 -0.00480 2.10004 A56 2.11642 -0.00115 -0.00202 -0.00401 -0.00599 2.11043 A57 2.06181 0.00235 0.00755 0.00325 0.01073 2.07254 A58 2.11577 -0.00013 -0.00203 0.00277 0.00070 2.11647 A59 2.09379 -0.00015 0.00148 -0.00412 -0.00261 2.09118 A60 2.07362 0.00029 0.00055 0.00135 0.00192 2.07553 A61 2.10542 -0.00415 -0.01286 -0.00764 -0.02047 2.08495 A62 2.06010 0.00371 0.01192 0.01032 0.02223 2.08233 A63 2.11766 0.00044 0.00094 -0.00268 -0.00176 2.11590 A64 2.05976 0.00603 0.02181 0.00645 0.02834 2.08809 A65 2.18040 -0.00091 -0.00534 0.00134 -0.00404 2.17635 A66 2.04303 -0.00511 -0.01647 -0.00779 -0.02429 2.01874 A67 2.11628 -0.00397 -0.01502 -0.00355 -0.01853 2.09775 A68 2.07551 0.00041 0.00321 -0.00600 -0.00281 2.07270 A69 2.09139 0.00356 0.01182 0.00955 0.02134 2.11274 A70 2.10729 -0.00012 0.00056 -0.00126 -0.00073 2.10656 A71 2.09169 -0.00072 -0.00068 -0.00593 -0.00660 2.08509 A72 2.08420 0.00084 0.00011 0.00719 0.00731 2.09151 A73 2.06097 0.00003 -0.00734 0.01072 0.00338 2.06435 A74 1.94402 0.00131 0.00969 -0.00466 0.00504 1.94906 A75 1.94384 0.00134 0.01000 -0.00474 0.00526 1.94911 A76 1.85749 -0.00194 -0.01289 0.00515 -0.00768 1.84981 A77 1.93043 -0.00298 -0.01301 -0.01252 -0.02556 1.90487 A78 1.89308 0.00112 0.00275 0.00890 0.01170 1.90478 A79 1.89211 0.00122 0.00315 0.00951 0.01271 1.90482 D1 -1.05989 0.00334 0.02553 0.00066 0.02847 -1.03143 D2 3.13922 0.00007 0.00597 -0.00239 0.00661 -3.13735 D3 1.08849 -0.00113 -0.00099 -0.02437 -0.02464 1.06385 D4 0.84915 -0.00004 -0.00738 0.08978 0.08222 0.93136 D5 -1.19087 -0.00324 -0.02352 0.05210 0.02859 -1.16228 D6 2.96445 0.00123 0.00458 0.06648 0.07073 3.03518 D7 2.96093 0.00292 0.01511 0.07603 0.09104 3.05197 D8 0.92091 -0.00028 -0.00103 0.03835 0.03741 0.95832 D9 -1.20695 0.00419 0.02706 0.05273 0.07955 -1.12740 D10 -1.29161 0.00249 0.01055 0.10372 0.11378 -1.17783 D11 2.95155 -0.00071 -0.00559 0.06604 0.06015 3.01171 D12 0.82369 0.00375 0.02251 0.08042 0.10230 0.92599 D13 -3.14023 -0.00067 -0.00756 -0.03091 -0.04003 3.10292 D14 -1.08412 -0.00376 -0.01990 -0.04155 -0.06201 -1.14613 D15 1.03358 -0.00012 -0.00166 -0.01654 -0.01904 1.01454 D16 1.01672 -0.00012 -0.00163 -0.02512 -0.02798 0.98874 D17 3.07284 -0.00321 -0.01397 -0.03576 -0.04996 3.02288 D18 -1.09265 0.00043 0.00427 -0.01075 -0.00699 -1.09964 D19 -1.05702 0.00152 0.00641 -0.02346 -0.01776 -1.07477 D20 0.99910 -0.00157 -0.00593 -0.03410 -0.03974 0.95936 D21 3.11679 0.00208 0.01231 -0.00909 0.00324 3.12003 D22 1.24011 -0.00417 -0.03850 -0.08406 -0.12419 1.11592 D23 -2.92010 -0.00607 -0.03651 -0.10789 -0.14536 -3.06546 D24 -0.83525 -0.00168 -0.01255 -0.11655 -0.12876 -0.96400 D25 -1.23701 0.00641 0.04702 0.08202 0.12888 -1.10813 D26 2.93154 0.00580 0.03337 0.11011 0.14346 3.07500 D27 0.85293 0.00080 0.00938 0.09013 0.09860 0.95153 D28 1.77252 -0.00119 -0.00580 -0.01326 -0.01771 1.75481 D29 -1.35321 -0.00110 -0.00504 -0.00985 -0.01357 -1.36678 D30 -2.41833 0.00004 0.00141 0.00596 0.00612 -2.41221 D31 0.73912 0.00013 0.00218 0.00937 0.01026 0.74938 D32 -0.33301 0.00125 0.00446 0.02146 0.02587 -0.30713 D33 2.82445 0.00134 0.00522 0.02486 0.03001 2.85446 D34 0.97653 -0.00091 0.00512 0.00273 0.00430 0.98084 D35 -1.16717 0.00075 0.00452 0.01924 0.02250 -1.14468 D36 3.07499 -0.00110 -0.00121 0.00434 0.00121 3.07620 D37 -0.77473 -0.00311 -0.02358 -0.08766 -0.11116 -0.88588 D38 1.29996 -0.00180 -0.01620 -0.07492 -0.09095 1.20901 D39 -2.87822 -0.00244 -0.02009 -0.08165 -0.10031 -2.97853 D40 1.36575 -0.00188 -0.00781 -0.10288 -0.11169 1.25406 D41 -2.84276 -0.00058 -0.00043 -0.09014 -0.09148 -2.93424 D42 -0.73774 -0.00121 -0.00433 -0.09687 -0.10085 -0.83859 D43 -2.82567 -0.00154 -0.01133 -0.08827 -0.10010 -2.92577 D44 -0.75099 -0.00023 -0.00395 -0.07553 -0.07989 -0.83088 D45 1.35402 -0.00087 -0.00785 -0.08225 -0.08925 1.26477 D46 1.16214 -0.00304 -0.01811 -0.03281 -0.05100 1.11114 D47 -3.00286 -0.00127 -0.00567 -0.05588 -0.06445 -3.06731 D48 -0.94903 0.00073 0.00506 -0.02841 -0.02470 -0.97373 D49 -0.99143 0.00104 0.00521 0.01641 0.02165 -0.96977 D50 1.16353 -0.00473 -0.02405 -0.00290 -0.02714 1.13640 D51 -3.04188 -0.00209 -0.00910 0.01194 0.00219 -3.03969 D52 0.86577 -0.00231 -0.01383 -0.01290 -0.02606 0.83971 D53 -1.23406 -0.00205 -0.01531 -0.01886 -0.03340 -1.26746 D54 2.99819 -0.00248 -0.01575 -0.04122 -0.05665 2.94154 D55 -1.32532 -0.00004 0.00202 0.00035 0.00212 -1.32320 D56 2.85804 0.00022 0.00054 -0.00561 -0.00522 2.85282 D57 0.80709 -0.00021 0.00010 -0.02797 -0.02847 0.77863 D58 2.92390 -0.00344 -0.01703 -0.04970 -0.06691 2.85700 D59 0.82407 -0.00318 -0.01852 -0.05566 -0.07425 0.74982 D60 -1.22687 -0.00362 -0.01895 -0.07802 -0.09750 -1.32437 D61 1.11819 0.00167 0.01155 0.00758 0.01930 1.13749 D62 -2.95395 -0.00273 -0.01298 -0.01006 -0.02310 -2.97704 D63 -0.94489 0.00207 0.01064 0.03774 0.04827 -0.89662 D64 -0.85951 0.00044 0.00348 0.00650 0.00998 -0.84953 D65 -2.94969 -0.00019 -0.00145 0.00159 0.00007 -2.94962 D66 1.25286 -0.00155 -0.01069 -0.01262 -0.02380 1.22905 D67 1.23260 -0.00227 -0.01316 0.00277 -0.01029 1.22232 D68 -0.85757 -0.00290 -0.01809 -0.00215 -0.02020 -0.87777 D69 -2.93821 -0.00425 -0.02734 -0.01635 -0.04407 -2.98228 D70 -2.98262 0.00209 0.01574 0.03356 0.04942 -2.93320 D71 1.21039 0.00147 0.01081 0.02865 0.03951 1.24991 D72 -0.87025 0.00011 0.00157 0.01444 0.01564 -0.85461 D73 2.93619 0.00039 0.00389 -0.00284 0.00112 2.93731 D74 0.79812 0.00118 0.00648 -0.00354 0.00391 0.80203 D75 -1.28797 -0.00198 -0.01407 -0.00678 -0.02190 -1.30987 D76 1.41556 -0.00092 -0.00904 -0.09256 -0.10079 1.31477 D77 -2.81711 -0.00284 -0.01196 -0.08030 -0.09216 -2.90927 D78 -0.72007 -0.00233 -0.01080 -0.09029 -0.10200 -0.82207 D79 -1.17484 0.00143 0.00439 0.02310 0.02749 -1.14734 D80 0.96845 -0.00043 0.00050 0.00351 0.00403 0.97248 D81 3.03825 -0.00024 -0.00119 0.00935 0.00815 3.04640 D82 -3.13398 0.00035 0.00271 0.00750 0.01023 -3.12374 D83 0.00500 0.00034 0.00224 0.00855 0.01082 0.01582 D84 -0.00776 0.00023 0.00190 0.00413 0.00604 -0.00172 D85 3.13122 0.00023 0.00142 0.00519 0.00662 3.13784 D86 3.13543 -0.00031 -0.00238 -0.00676 -0.00915 3.12628 D87 -0.00548 -0.00054 -0.00341 -0.01365 -0.01704 -0.02251 D88 0.00931 -0.00019 -0.00153 -0.00342 -0.00494 0.00437 D89 -3.13159 -0.00042 -0.00256 -0.01030 -0.01283 3.13877 D90 0.00108 -0.00011 -0.00102 -0.00178 -0.00278 -0.00170 D91 -3.14103 -0.00000 -0.00031 0.00090 0.00063 -3.14040 D92 -3.13792 -0.00010 -0.00055 -0.00281 -0.00335 -3.14127 D93 0.00315 0.00001 0.00015 -0.00013 0.00005 0.00321 D94 0.00411 -0.00005 -0.00021 -0.00137 -0.00160 0.00251 D95 -3.13991 0.00011 0.00085 0.00231 0.00319 -3.13672 D96 -3.13695 -0.00016 -0.00095 -0.00414 -0.00508 3.14116 D97 0.00222 -0.00001 0.00011 -0.00046 -0.00030 0.00193 D98 -0.00253 0.00008 0.00054 0.00208 0.00264 0.00010 D99 3.13764 0.00017 0.00105 0.00429 0.00533 -3.14022 D100 3.14129 -0.00006 -0.00046 -0.00132 -0.00175 3.13954 D101 -0.00173 0.00003 0.00005 0.00090 0.00095 -0.00078 D102 0.00592 -0.00008 -0.00050 -0.00186 -0.00230 0.00362 D103 -3.13807 0.00009 0.00064 0.00180 0.00238 -3.13569 D104 -0.00428 0.00004 0.00035 0.00034 0.00068 -0.00359 D105 3.13663 0.00027 0.00137 0.00718 0.00859 -3.13796 D106 3.13875 -0.00005 -0.00015 -0.00189 -0.00206 3.13670 D107 -0.00352 0.00018 0.00088 0.00496 0.00585 0.00233 D108 -1.08991 0.00098 0.00139 0.01333 0.01465 -1.07526 D109 1.07421 -0.00095 -0.00122 -0.00990 -0.01105 1.06316 D110 3.13311 0.00008 0.00041 0.00206 0.00247 3.13558 Item Value Threshold Converged? Maximum Force 0.016266 0.000450 NO RMS Force 0.003714 0.000300 NO Maximum Displacement 0.928501 0.001800 NO RMS Displacement 0.215951 0.001200 NO Predicted change in Energy=-1.002619D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079028 -0.158108 -0.172771 2 8 0 0.229333 -0.293018 1.239754 3 6 0 1.617501 -0.292639 1.572435 4 8 0 2.210375 0.948646 1.242348 5 6 0 2.177549 1.211042 -0.159102 6 6 0 0.728308 1.142392 -0.645128 7 1 0 0.171087 1.994316 -0.239816 8 8 0 0.690636 1.185982 -2.073567 9 6 0 -0.636308 1.222708 -2.577800 10 6 0 -1.499628 0.053705 -2.077791 11 6 0 -1.395056 -0.149498 -0.556013 12 8 0 -2.024311 -1.399979 -0.282289 13 1 0 -2.163821 -1.458069 0.673779 14 1 0 -1.895861 0.674529 -0.033422 15 8 0 -1.041144 -1.108643 -2.757656 16 1 0 -1.458485 -1.858377 -2.300032 17 1 0 -2.541815 0.275579 -2.343551 18 8 0 -1.312595 2.402911 -2.221456 19 6 0 -0.756851 3.579056 -2.794169 20 1 0 0.249445 3.781995 -2.412953 21 1 0 -0.707180 3.497700 -3.889021 22 1 0 -1.420154 4.403598 -2.526354 23 1 0 -0.514193 1.145290 -3.664189 24 1 0 2.798520 0.495052 -0.717918 25 1 0 2.593694 2.211086 -0.292370 26 6 0 1.771728 -0.541450 3.043228 27 6 0 2.111575 -1.809586 3.510441 28 6 0 2.239577 -2.068235 4.876290 29 6 0 2.024896 -1.035163 5.795424 30 6 0 1.681694 0.243208 5.333845 31 6 0 1.555344 0.483159 3.972878 32 1 0 1.293035 1.474661 3.622196 33 1 0 1.519875 1.033431 6.058470 34 8 0 2.126386 -1.166953 7.149701 35 6 0 2.478015 -2.435386 7.676678 36 1 0 1.734630 -3.200365 7.421248 37 1 0 3.464542 -2.760917 7.324815 38 1 0 2.507287 -2.312914 8.760222 39 1 0 2.506043 -3.064995 5.204225 40 1 0 2.279890 -2.618010 2.804689 41 1 0 2.097125 -1.093062 0.983644 42 1 0 0.557595 -1.001423 -0.687212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426892 0.000000 3 C 2.330395 1.427476 0.000000 4 O 2.787491 2.338004 1.414653 0.000000 5 C 2.505704 2.830997 2.360706 1.426182 0.000000 6 C 1.528393 2.421190 2.787035 2.407619 1.530110 7 H 2.155435 2.724778 3.256766 2.729273 2.155440 8 O 2.407005 3.657642 4.042120 3.655302 2.424194 9 C 2.864005 4.197676 4.959877 4.772028 3.710529 10 C 2.483167 3.757077 4.812546 5.058494 4.306092 11 C 1.523112 2.425699 3.691379 4.176021 3.843451 12 O 2.445050 2.936135 4.234265 5.076723 4.948559 13 H 2.727071 2.721188 4.057612 5.024852 5.163850 14 H 2.147763 2.659619 3.982198 4.308585 4.110512 15 O 2.973202 4.273013 5.146255 5.550211 4.742721 16 H 3.127315 4.222459 5.187410 5.821371 5.217821 17 H 3.430625 4.565374 5.740882 5.991243 5.283872 18 O 3.562660 4.650328 5.499551 5.150160 4.225513 19 C 4.640778 5.677857 6.300381 5.658353 4.600193 20 H 4.535622 5.472513 5.861530 5.023379 3.925204 21 H 5.271961 6.446001 7.042607 6.429678 5.240492 22 H 5.347529 6.242001 6.934123 6.270610 5.360948 23 H 3.773693 5.164322 5.833866 5.615696 4.419890 24 H 2.849464 3.324794 2.694621 2.096261 1.100237 25 H 3.457012 3.769369 3.270946 2.023870 1.091341 26 C 3.654427 2.386046 1.499642 2.378227 3.672988 27 C 4.519367 3.316449 2.510200 3.572373 4.753325 28 C 5.814600 4.518503 3.801997 4.723130 6.009383 29 C 6.338374 4.952671 4.307081 4.969950 6.365935 30 C 5.749123 4.377039 3.799928 4.185390 5.599558 31 C 4.447150 3.135399 2.523461 2.846320 4.241488 32 H 4.305987 3.151536 2.725830 2.604204 3.892310 33 H 6.505703 5.161879 4.678943 4.866108 6.254782 34 O 7.669944 6.268177 5.668270 6.275319 7.686097 35 C 8.517921 7.147048 6.526379 7.274881 8.647900 36 H 8.346584 6.994958 6.532778 7.457843 8.781708 37 H 8.628448 7.320182 6.526395 7.233961 8.569821 38 H 9.504630 8.113353 7.519143 8.200265 9.595902 39 H 6.576662 5.346428 4.654607 5.647407 6.867145 40 H 4.445242 3.472663 2.713772 3.894454 4.843157 41 H 2.506821 2.048001 1.103355 2.061147 2.573176 42 H 1.097659 2.079132 2.594567 3.202757 2.792517 6 7 8 9 10 6 C 0.000000 7 H 1.095695 0.000000 8 O 1.429600 2.070261 0.000000 9 C 2.367244 2.591030 1.419993 0.000000 10 C 2.863819 3.152049 2.465629 1.536847 0.000000 11 C 2.487085 2.673710 2.904581 2.558568 1.538842 12 O 3.764599 4.042625 4.155335 3.751587 2.369033 13 H 4.106863 4.266781 4.763071 4.482480 3.209011 14 H 2.734838 2.461038 3.333728 2.891511 2.172985 15 O 3.558214 4.175808 2.955054 2.373064 1.422490 16 H 4.065142 4.662965 3.733381 3.200971 1.925395 17 H 3.785459 3.839218 3.369045 2.140767 1.098184 18 O 2.870366 2.509016 2.348557 1.406138 2.361014 19 C 3.572311 3.145981 2.888129 2.369330 3.673283 20 H 3.212789 2.815042 2.655017 2.713243 4.131796 21 H 4.258044 4.043293 3.254812 2.626769 3.971099 22 H 4.334785 3.683062 3.874726 3.276450 4.373682 23 H 3.264742 3.593993 1.995832 1.095968 2.163169 24 H 2.170283 3.062642 2.599682 3.973246 4.529693 25 H 2.178580 2.432853 2.800916 4.078357 4.959567 26 C 4.186648 4.446407 5.507665 6.364499 6.105802 27 C 5.281700 5.683273 6.494124 7.335690 6.909485 28 C 6.563393 6.852555 7.828772 8.640861 8.175789 29 C 6.921243 7.002747 8.284610 9.071432 8.694563 30 C 6.120915 6.034402 7.532647 8.302209 8.067780 31 C 4.737569 4.684715 6.148267 6.947061 6.791751 32 H 4.317334 4.055113 5.734801 6.498138 6.504455 33 H 6.751051 6.512368 8.175631 8.903377 8.733614 34 O 8.249064 8.271745 9.626337 10.390728 9.989224 35 C 9.225748 9.360291 10.553498 11.324088 10.824365 36 H 9.216216 9.387292 10.511017 11.187755 10.548987 37 H 9.286700 9.522747 10.564192 11.434510 10.998822 38 H 10.176666 10.247475 11.528811 12.285502 11.794863 39 H 7.421414 7.790136 8.621646 9.424366 8.876905 40 H 5.333785 5.915201 6.386976 7.226791 6.727661 41 H 3.086068 3.839060 4.064332 5.051567 4.860462 42 H 2.151012 3.053523 2.593149 3.153804 2.697994 11 12 13 14 15 11 C 0.000000 12 O 1.426390 0.000000 13 H 1.953394 0.967938 0.000000 14 H 1.096780 2.093327 2.262722 0.000000 15 O 2.427436 2.679353 3.627292 3.366258 0.000000 16 H 2.442518 2.145128 3.082417 3.427015 0.972469 17 H 2.165881 2.706308 3.500385 2.431689 2.083162 18 O 3.048818 4.327687 4.900422 2.848683 3.562612 19 C 4.395311 5.718984 6.275258 4.165974 4.696453 20 H 4.648575 6.046697 6.542938 4.463278 5.069791 21 H 4.988404 6.223392 6.892067 4.924317 4.754988 22 H 4.961205 6.251587 6.719601 4.510761 5.530095 23 H 3.480396 4.494006 5.321345 3.913194 2.485899 24 H 4.245908 5.200059 5.511473 4.747416 4.634154 25 H 4.642412 5.862240 6.085236 4.752280 5.505477 26 C 4.810060 5.119184 4.684339 4.939189 6.471801 27 C 5.620356 5.626556 5.142882 5.898249 7.051241 28 C 6.811903 6.725939 6.117461 6.980679 8.364274 29 C 7.267821 7.312166 6.629891 7.229857 9.086318 30 C 6.656653 6.926435 6.276826 6.464711 8.643710 31 C 5.442055 5.870825 5.337098 5.291302 7.387535 32 H 5.226964 5.874806 5.407766 4.916586 7.268037 33 H 7.324447 7.660807 6.983702 6.993369 9.427162 34 O 8.533099 8.515695 7.773557 8.436041 10.401556 35 C 9.380999 9.202617 8.458273 9.394041 11.091440 36 H 9.096120 8.758739 7.985102 9.152451 10.755942 37 H 9.619909 9.478802 8.809777 9.730358 11.166353 38 H 10.329612 10.155582 9.377664 10.278167 12.112107 39 H 7.543145 7.307409 6.701850 7.797034 8.933163 40 H 5.558155 5.434995 5.062885 6.027651 6.651852 41 H 3.931435 4.322386 4.287763 4.483608 4.883267 42 H 2.134440 2.643681 3.076838 3.042318 2.618053 16 17 18 19 20 16 H 0.000000 17 H 2.393589 0.000000 18 O 4.264509 2.459965 0.000000 19 C 5.504738 3.781813 1.421326 0.000000 20 H 5.894368 4.482288 2.092490 1.095054 0.000000 21 H 5.637102 4.017017 2.084673 1.098993 1.781778 22 H 6.266181 4.281598 2.026643 1.091588 1.785164 23 H 3.431418 2.571329 2.073772 2.595964 3.016777 24 H 5.115056 5.586593 4.775125 5.144178 4.491650 25 H 6.083699 5.858923 4.360879 4.399602 3.529891 26 C 6.381144 6.949214 6.774896 7.579412 7.125969 27 C 6.819773 7.763451 7.894601 8.775730 8.355830 28 C 8.075847 8.971136 9.109724 9.985310 9.556091 29 C 8.851442 9.424214 9.339677 10.139539 9.681668 30 C 8.517831 8.762504 8.409082 9.118059 8.636389 31 C 7.342708 7.531738 7.090860 7.792545 7.305239 32 H 7.331629 7.192636 6.465232 7.056930 6.544913 33 H 9.332617 9.362992 8.857514 9.488568 8.996310 34 O 10.130489 10.676836 10.601373 11.389390 10.929745 35 C 10.740749 11.530525 11.651218 12.501060 12.059145 36 H 10.319892 11.212557 11.561315 12.510906 12.151980 37 H 10.848430 11.780235 11.858223 12.665278 12.164319 38 H 11.758536 12.469463 12.547022 13.374373 12.926159 39 H 8.572472 9.675186 9.981019 10.897899 10.487845 40 H 6.372649 7.624045 7.961013 8.886655 8.503326 41 H 4.900060 5.870534 5.841291 6.651747 6.222296 42 H 2.720319 3.739055 4.176243 5.210357 5.094528 21 22 23 24 25 21 H 0.000000 22 H 1.784893 0.000000 23 H 2.370997 3.568193 0.000000 24 H 5.600154 6.028630 4.480780 0.000000 25 H 5.048470 5.090066 4.707871 1.779837 0.000000 26 C 8.397368 8.103200 7.284227 4.034212 4.402079 27 C 9.532298 9.355194 8.191536 4.864388 5.555143 28 C 10.793224 10.491777 9.531515 6.178837 6.719600 29 C 11.036284 10.521430 10.034223 6.735257 6.922637 30 C 10.067755 9.418760 9.305927 6.159104 6.029808 31 C 8.718711 8.152512 7.940163 4.852752 4.717652 32 H 8.031932 7.331080 7.514384 4.697096 4.190210 33 H 10.487372 9.679928 9.933783 6.916952 6.547758 34 O 12.314279 11.714735 11.369227 8.069291 8.186204 35 C 13.383287 12.886787 12.263352 8.897159 9.225443 36 H 13.369692 12.912307 12.117294 9.001888 9.461590 37 H 13.502728 13.123874 12.322621 8.702326 9.137871 38 H 14.286335 13.708505 13.245924 9.889622 10.120448 39 H 11.665372 11.443634 10.271178 6.916015 7.619532 40 H 9.546216 9.561031 7.988473 4.729576 5.745469 41 H 7.258243 7.409765 5.782002 2.430921 3.576617 42 H 5.665099 6.042200 3.823545 2.694833 3.823848 26 27 28 29 30 26 C 0.000000 27 C 1.393540 0.000000 28 C 2.431064 1.396005 0.000000 29 C 2.807567 2.414207 1.399333 0.000000 30 C 2.422957 2.779130 2.421437 1.401812 0.000000 31 C 1.400320 2.404147 2.791763 2.418151 1.387722 32 H 2.151524 3.386558 3.875668 3.399670 2.144126 33 H 3.411065 3.863329 3.396447 2.145535 1.084306 34 O 4.168951 3.695593 2.448165 1.364453 2.341717 35 C 5.055165 4.228881 2.834400 2.388526 3.646623 36 H 5.122329 4.167825 2.830812 2.723170 4.027188 37 H 5.111129 4.157523 2.824114 2.718427 4.020855 38 H 6.030187 5.288680 3.900829 3.264257 4.353783 39 H 3.402559 2.144892 1.082625 2.168234 3.411827 40 H 2.151100 1.086262 2.143691 3.393365 3.865364 41 H 2.156861 2.626465 4.015464 4.812671 4.569732 42 H 3.949921 4.548436 5.909290 6.646705 6.250266 31 32 33 34 35 31 C 0.000000 32 H 1.083909 0.000000 33 H 2.157255 2.486277 0.000000 34 O 3.625074 4.485074 2.529887 0.000000 35 C 4.804931 5.755994 3.945797 1.417839 0.000000 36 H 5.048935 6.040171 4.452899 2.088534 1.096840 37 H 5.040292 6.030336 4.447745 2.088551 1.096820 38 H 5.625200 6.497649 4.412762 2.012980 1.090837 39 H 3.874202 4.958093 4.301088 2.744372 2.551513 40 H 3.392180 4.288607 4.949519 4.583476 4.879435 41 H 3.422503 3.768517 5.532545 6.166569 6.836930 42 H 4.991586 5.024227 7.111318 7.994104 8.700512 36 37 38 39 40 36 H 0.000000 37 H 1.787460 0.000000 38 H 1.782533 1.782537 0.000000 39 H 2.351296 2.346931 3.634659 0.000000 40 H 4.684982 4.674972 5.967677 2.451268 0.000000 41 H 6.783426 6.697912 7.882350 4.676434 2.382241 42 H 8.483388 8.702801 9.735262 6.539404 4.215807 41 42 41 H 0.000000 42 H 2.273831 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 -1.390654 0.541986 0.238527 2 8 0 -0.028715 0.475362 -0.181836 3 6 0 0.723613 -0.286460 0.762259 4 8 0 0.269627 -1.625779 0.799214 5 6 0 -1.079908 -1.729990 1.248533 6 6 0 -1.971346 -0.867161 0.352934 7 1 0 -2.026592 -1.318944 -0.643754 8 8 0 -3.285278 -0.782189 0.909817 9 6 0 -4.182956 -0.072006 0.069463 10 6 0 -3.684004 1.337940 -0.284083 11 6 0 -2.219134 1.345486 -0.755394 12 8 0 -1.825288 2.715918 -0.792677 13 1 0 -0.991379 2.771002 -1.281007 14 1 0 -2.142296 0.878911 -1.745005 15 8 0 -3.821434 2.123774 0.893651 16 1 0 -3.333408 2.945816 0.715399 17 1 0 -4.325749 1.723514 -1.087516 18 8 0 -4.413520 -0.734106 -1.149426 19 6 0 -5.080288 -1.981427 -1.008791 20 1 0 -4.465499 -2.714716 -0.476377 21 1 0 -6.029511 -1.861176 -0.468143 22 1 0 -5.286499 -2.343923 -2.017572 23 1 0 -5.102053 0.005814 0.661367 24 1 0 -1.180693 -1.415893 2.298156 25 1 0 -1.345941 -2.785776 1.173907 26 6 0 2.171462 -0.263178 0.372236 27 6 0 3.060573 0.593299 1.018673 28 6 0 4.407918 0.646297 0.657174 29 6 0 4.877097 -0.177041 -0.372446 30 6 0 3.989099 -1.040777 -1.028569 31 6 0 2.651959 -1.079219 -0.659314 32 1 0 1.971098 -1.751713 -1.168276 33 1 0 4.368225 -1.673379 -1.823427 34 8 0 6.169679 -0.216205 -0.807682 35 6 0 7.116658 0.630005 -0.177263 36 1 0 6.859127 1.688993 -0.300875 37 1 0 7.211923 0.405498 0.892099 38 1 0 8.069822 0.433896 -0.670156 39 1 0 5.071078 1.322640 1.181441 40 1 0 2.705719 1.236467 1.818909 41 1 0 0.573481 0.176164 1.752628 42 1 0 -1.461953 1.036079 1.216098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7239101 0.1158630 0.1084190 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 1914.7161317220 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= 4.19D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/537418/Gau-20642.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999793 0.019941 0.001037 -0.003775 Ang= 2.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.14037865 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0088 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 -0.002513918 0.001691697 0.001570134 2 8 0.000124966 -0.000782819 -0.000916623 3 6 -0.001830996 0.000671521 0.000571558 4 8 0.001419082 -0.002179124 -0.000309447 5 6 -0.003798407 0.001476529 -0.001000816 6 6 0.000767446 0.000475615 -0.003838555 7 1 0.000192981 0.000368675 0.002731916 8 8 0.000941689 0.002283063 0.000424997 9 6 0.001409055 -0.000072327 0.002791839 10 6 0.000261962 -0.001797169 -0.002368753 11 6 0.004018720 -0.001290300 -0.001267501 12 8 -0.003705894 0.002138098 -0.000876337 13 1 0.002761708 -0.001289580 0.001374898 14 1 -0.001702670 0.000319746 0.000073575 15 8 -0.001253814 0.001052126 0.000782545 16 1 0.000134604 -0.000279023 0.000144606 17 1 -0.001021691 -0.000434200 0.000376108 18 8 -0.000290666 -0.000087950 -0.000797965 19 6 -0.000216447 0.000192873 -0.000256039 20 1 0.000870494 -0.000156708 0.000358960 21 1 -0.000078745 -0.000089205 -0.000687810 22 1 -0.000479038 0.000241588 0.000355135 23 1 -0.000228490 0.000127798 -0.001083974 24 1 -0.000254839 -0.001544412 0.000589800 25 1 0.001041915 0.000647531 -0.001075354 26 6 0.000673027 -0.001095027 0.000685268 27 6 -0.000361695 0.001095361 0.000046206 28 6 -0.000108032 -0.000139393 0.000780198 29 6 0.000351067 -0.001156492 0.000483555 30 6 -0.000521264 0.001233129 -0.001805580 31 6 -0.000587879 0.000459588 0.001764682 32 1 0.000137229 0.000717027 -0.000656813 33 1 -0.000028062 0.000278398 0.000970990 34 8 0.000007016 0.000092946 0.000201001 35 6 -0.000027721 0.000184106 0.000488225 36 1 -0.000602947 -0.000541717 -0.000422337 37 1 0.000724928 -0.000159490 -0.000474203 38 1 -0.000057492 0.000265201 0.000530018 39 1 0.000288934 -0.000724032 0.000595629 40 1 0.000322334 -0.000521616 -0.000789688 41 1 0.001546054 -0.000385331 -0.000010222 42 1 0.001675498 -0.001286701 -0.000053824 ------------------------------------------------------------------- Cartesian Forces: Max 0.004018720 RMS 0.001210024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002374914 RMS 0.000643828 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= -1.05D-02 DEPred=-1.00D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-01 DXNew= 8.4853D-01 1.8855D+00 Trust test= 1.05D+00 RLast= 6.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00460 0.00521 0.00599 0.00932 0.01354 Eigenvalues --- 0.01469 0.01480 0.01490 0.01532 0.01558 Eigenvalues --- 0.01867 0.02019 0.02267 0.02649 0.02763 Eigenvalues --- 0.02790 0.02812 0.02824 0.02834 0.02838 Eigenvalues --- 0.02845 0.02855 0.03190 0.04000 0.04212 Eigenvalues --- 0.04760 0.04909 0.05041 0.05320 0.05478 Eigenvalues --- 0.05869 0.06067 0.06246 0.06466 0.06772 Eigenvalues --- 0.06877 0.07182 0.07195 0.07317 0.08920 Eigenvalues --- 0.09835 0.10026 0.10084 0.10475 0.10571 Eigenvalues --- 0.10652 0.11334 0.11415 0.12072 0.14226 Eigenvalues --- 0.14982 0.15892 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16103 0.16615 0.17726 Eigenvalues --- 0.18691 0.19662 0.20351 0.21084 0.22007 Eigenvalues --- 0.22862 0.23077 0.23858 0.24977 0.25000 Eigenvalues --- 0.25012 0.25091 0.27223 0.27764 0.28109 Eigenvalues --- 0.28885 0.30227 0.30968 0.31609 0.31654 Eigenvalues --- 0.31683 0.31738 0.31759 0.31802 0.31879 Eigenvalues --- 0.31969 0.32007 0.32021 0.32045 0.32060 Eigenvalues --- 0.32368 0.33236 0.33278 0.33306 0.33425 Eigenvalues --- 0.36888 0.37362 0.37962 0.38101 0.39927 Eigenvalues --- 0.41626 0.42501 0.42967 0.43176 0.44023 Eigenvalues --- 0.44454 0.49910 0.50252 0.50357 0.55277 Eigenvalues --- 0.56220 0.56494 0.57475 0.58904 0.59537 RFO step: Lambda=-2.22266908D-03 EMin= 4.59745491D-03 Quartic linear search produced a step of 0.11685. Iteration 1 RMS(Cart)= 0.10542591 RMS(Int)= 0.00226893 Iteration 2 RMS(Cart)= 0.00480175 RMS(Int)= 0.00028693 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00028691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69643 0.00043 -0.00215 0.00296 0.00071 2.69715 R2 2.88825 0.00113 -0.00117 0.00167 -0.00017 2.88807 R3 2.87826 -0.00087 -0.00268 -0.00154 -0.00429 2.87397 R4 2.07427 0.00174 -0.00133 0.00686 0.00553 2.07980 R5 2.69754 0.00005 -0.00179 0.00457 0.00283 2.70037 R6 2.67331 -0.00038 -0.00007 0.00236 0.00252 2.67583 R7 2.83391 0.00237 -0.00359 0.01046 0.00687 2.84078 R8 2.08504 0.00096 -0.00098 0.00395 0.00297 2.08801 R9 2.69509 0.00167 0.00050 0.00361 0.00422 2.69931 R10 2.89149 -0.00141 -0.00340 -0.00895 -0.01239 2.87909 R11 2.07915 0.00056 -0.00162 0.00287 0.00125 2.08040 R12 2.06234 0.00112 -0.00245 0.00528 0.00283 2.06517 R13 2.07056 0.00120 -0.00185 0.00528 0.00343 2.07399 R14 2.70155 -0.00046 -0.00202 0.00122 -0.00088 2.70068 R15 2.68340 0.00061 -0.00344 0.00347 0.00008 2.68348 R16 2.90422 0.00174 0.00015 0.00539 0.00596 2.91018 R17 2.65722 -0.00008 -0.00150 0.00072 -0.00078 2.65644 R18 2.07108 0.00104 -0.00297 0.00536 0.00238 2.07346 R19 2.90799 0.00044 0.00077 -0.00071 0.00017 2.90816 R20 2.68812 -0.00144 0.00104 -0.00420 -0.00316 2.68496 R21 2.07527 0.00079 -0.00202 0.00387 0.00185 2.07712 R22 2.69549 -0.00023 0.00147 -0.00150 -0.00002 2.69546 R23 2.07261 0.00105 -0.00208 0.00481 0.00273 2.07534 R24 1.82914 0.00104 0.00208 0.00059 0.00268 1.83181 R25 1.83770 0.00023 0.00222 -0.00098 0.00125 1.83894 R26 2.68592 0.00029 0.00081 0.00032 0.00113 2.68705 R27 2.06935 0.00090 -0.00172 0.00408 0.00236 2.07171 R28 2.07680 0.00069 -0.00141 0.00319 0.00178 2.07858 R29 2.06280 0.00056 -0.00203 0.00312 0.00110 2.06390 R30 2.63341 0.00029 0.00271 -0.00142 0.00129 2.63470 R31 2.64622 0.00165 0.00338 0.00081 0.00419 2.65041 R32 2.63807 0.00147 0.00348 0.00048 0.00395 2.64202 R33 2.05274 0.00095 -0.00185 0.00416 0.00231 2.05505 R34 2.64436 0.00016 0.00306 -0.00184 0.00123 2.64558 R35 2.04587 0.00092 -0.00220 0.00422 0.00201 2.04788 R36 2.64904 0.00178 0.00363 0.00107 0.00471 2.65375 R37 2.57844 0.00034 -0.00117 0.00140 0.00023 2.57868 R38 2.62241 -0.00002 0.00269 -0.00196 0.00072 2.62314 R39 2.04904 0.00086 -0.00221 0.00403 0.00182 2.05086 R40 2.04829 0.00084 -0.00190 0.00383 0.00193 2.05022 R41 2.67933 0.00028 0.00057 0.00043 0.00100 2.68033 R42 2.07273 0.00088 -0.00167 0.00401 0.00235 2.07507 R43 2.07269 0.00085 -0.00162 0.00387 0.00224 2.07493 R44 2.06138 0.00055 -0.00205 0.00312 0.00107 2.06245 A1 1.91946 0.00038 -0.00323 -0.00205 -0.00588 1.91359 A2 1.93004 -0.00029 0.00070 -0.00821 -0.00690 1.92314 A3 1.92345 -0.00021 0.00067 -0.00202 -0.00138 1.92206 A4 1.90558 -0.00020 0.00335 0.00381 0.00706 1.91264 A5 1.90040 -0.00010 -0.00359 0.00107 -0.00278 1.89762 A6 1.88428 0.00042 0.00228 0.00775 0.01021 1.89449 A7 1.91041 0.00112 0.00714 0.01648 0.02211 1.93252 A8 1.93201 -0.00092 0.00522 0.00359 0.00764 1.93965 A9 1.90555 0.00014 -0.00228 -0.00382 -0.00563 1.89993 A10 1.87357 0.00051 -0.00583 0.01221 0.00661 1.88018 A11 1.90850 0.00088 -0.00351 -0.00034 -0.00330 1.90520 A12 1.90694 -0.00087 0.00077 -0.01005 -0.00913 1.89781 A13 1.93725 0.00024 0.00562 -0.00137 0.00410 1.94135 A14 1.96176 0.00126 0.00228 0.01058 0.01148 1.97324 A15 1.90253 0.00043 -0.00139 -0.00084 -0.00337 1.89916 A16 1.94591 -0.00046 0.00163 -0.01156 -0.00974 1.93616 A17 1.85440 0.00006 -0.00068 0.00985 0.00960 1.86400 A18 1.92201 -0.00025 -0.00180 -0.00476 -0.00672 1.91529 A19 1.94280 0.00007 0.00066 0.00639 0.00766 1.95047 A20 1.89556 0.00015 0.00168 0.00138 0.00300 1.89856 A21 1.92023 -0.00104 -0.00086 -0.02498 -0.02698 1.89326 A22 1.90840 0.00003 -0.00054 -0.00108 -0.00165 1.90674 A23 1.90028 0.00062 -0.00033 0.01452 0.01392 1.91420 A24 1.90635 -0.00002 0.00582 -0.00620 -0.00021 1.90614 A25 1.91875 0.00014 -0.00049 -0.00228 -0.00198 1.91677 A26 1.90975 0.00027 -0.00359 0.02030 0.01660 1.92636 A27 1.96083 -0.00061 0.00800 0.00350 0.01121 1.97204 A28 1.97114 0.00049 -0.00230 0.00844 0.00587 1.97701 A29 1.96184 -0.00010 0.00060 0.00232 0.00294 1.96478 A30 1.81939 0.00007 -0.00595 0.00300 -0.00286 1.81654 A31 1.86064 0.00017 -0.00333 0.00359 0.00029 1.86094 A32 1.90855 -0.00025 0.00603 -0.00687 -0.00084 1.90770 A33 1.94344 -0.00042 0.00564 -0.01134 -0.00574 1.93771 A34 1.96493 -0.00089 0.00025 -0.00696 -0.00685 1.95808 A35 1.85979 0.00067 -0.00325 0.00862 0.00543 1.86522 A36 1.87621 0.00070 -0.00306 0.00953 0.00648 1.88269 A37 1.92073 -0.00005 0.00231 -0.00116 0.00123 1.92196 A38 1.90761 -0.00008 -0.00130 -0.00461 -0.00596 1.90165 A39 1.93404 -0.00034 0.00517 -0.00507 0.00001 1.93405 A40 1.89161 0.00073 0.00194 0.01131 0.01306 1.90468 A41 1.95380 -0.00016 0.00195 -0.00114 0.00080 1.95460 A42 1.90315 -0.00005 -0.00362 0.00107 -0.00252 1.90064 A43 1.84997 0.00006 -0.00400 0.00611 0.00235 1.85232 A44 1.91873 -0.00014 -0.00125 -0.00207 -0.00347 1.91526 A45 1.94527 -0.00041 0.00489 -0.01451 -0.00965 1.93562 A46 1.88152 -0.00027 -0.00028 -0.00177 -0.00206 1.87946 A47 1.84080 0.00027 -0.00045 0.00204 0.00160 1.84240 A48 1.98709 0.00005 0.00097 -0.00020 0.00076 1.98785 A49 1.95238 -0.00035 0.00083 -0.00294 -0.00211 1.95027 A50 1.93675 0.00003 -0.00011 0.00028 0.00017 1.93692 A51 1.86357 -0.00036 -0.00005 -0.00238 -0.00244 1.86113 A52 1.89547 0.00018 -0.00252 0.00261 0.00009 1.89556 A53 1.91028 0.00031 0.00150 0.00120 0.00269 1.91297 A54 1.90477 0.00021 0.00048 0.00125 0.00172 1.90650 A55 2.10004 0.00069 -0.00056 0.00329 0.00272 2.10276 A56 2.11043 -0.00056 -0.00070 -0.00211 -0.00282 2.10761 A57 2.07254 -0.00013 0.00125 -0.00133 -0.00009 2.07245 A58 2.11647 0.00029 0.00008 0.00142 0.00150 2.11797 A59 2.09118 -0.00036 -0.00031 -0.00205 -0.00236 2.08882 A60 2.07553 0.00007 0.00022 0.00064 0.00086 2.07640 A61 2.08495 -0.00027 -0.00239 0.00001 -0.00238 2.08257 A62 2.08233 0.00048 0.00260 0.00157 0.00417 2.08650 A63 2.11590 -0.00021 -0.00021 -0.00158 -0.00179 2.11411 A64 2.08809 0.00011 0.00331 -0.00143 0.00189 2.08998 A65 2.17635 -0.00024 -0.00047 -0.00075 -0.00123 2.17513 A66 2.01874 0.00013 -0.00284 0.00218 -0.00066 2.01808 A67 2.09775 0.00005 -0.00217 0.00152 -0.00064 2.09711 A68 2.07270 -0.00058 -0.00033 -0.00373 -0.00406 2.06864 A69 2.11274 0.00052 0.00249 0.00221 0.00470 2.11743 A70 2.10656 -0.00005 -0.00009 -0.00018 -0.00027 2.10629 A71 2.08509 -0.00038 -0.00077 -0.00223 -0.00300 2.08209 A72 2.09151 0.00043 0.00085 0.00240 0.00325 2.09476 A73 2.06435 -0.00005 0.00040 -0.00030 0.00010 2.06445 A74 1.94906 -0.00018 0.00059 -0.00175 -0.00117 1.94789 A75 1.94911 -0.00022 0.00061 -0.00204 -0.00142 1.94768 A76 1.84981 -0.00017 -0.00090 -0.00033 -0.00123 1.84857 A77 1.90487 0.00006 -0.00299 0.00154 -0.00145 1.90342 A78 1.90478 0.00026 0.00137 0.00134 0.00271 1.90749 A79 1.90482 0.00027 0.00149 0.00133 0.00282 1.90763 D1 -1.03143 -0.00025 0.00333 -0.00409 0.00012 -1.03131 D2 -3.13735 -0.00007 0.00077 -0.00221 -0.00046 -3.13782 D3 1.06385 -0.00026 -0.00288 -0.00535 -0.00789 1.05596 D4 0.93136 0.00028 0.00961 0.04461 0.05397 0.98534 D5 -1.16228 0.00092 0.00334 0.06827 0.07139 -1.09090 D6 3.03518 0.00020 0.00827 0.03560 0.04361 3.07879 D7 3.05197 0.00003 0.01064 0.03561 0.04623 3.09820 D8 0.95832 0.00067 0.00437 0.05926 0.06365 1.02196 D9 -1.12740 -0.00004 0.00930 0.02659 0.03587 -1.09153 D10 -1.17783 0.00036 0.01330 0.04769 0.06098 -1.11685 D11 3.01171 0.00100 0.00703 0.07134 0.07839 3.09010 D12 0.92599 0.00029 0.01195 0.03867 0.05061 0.97660 D13 3.10292 0.00011 -0.00468 -0.01730 -0.02264 3.08028 D14 -1.14613 0.00054 -0.00725 -0.00352 -0.01113 -1.15726 D15 1.01454 -0.00013 -0.00222 -0.02206 -0.02467 0.98987 D16 0.98874 -0.00006 -0.00327 -0.01203 -0.01554 0.97321 D17 3.02288 0.00037 -0.00584 0.00175 -0.00403 3.01885 D18 -1.09964 -0.00030 -0.00082 -0.01679 -0.01757 -1.11721 D19 -1.07477 -0.00006 -0.00207 -0.01982 -0.02209 -1.09687 D20 0.95936 0.00037 -0.00464 -0.00604 -0.01059 0.94878 D21 3.12003 -0.00030 0.00038 -0.02458 -0.02413 3.09591 D22 1.11592 -0.00170 -0.01451 -0.05180 -0.06663 1.04929 D23 -3.06546 -0.00109 -0.01699 -0.05243 -0.06959 -3.13504 D24 -0.96400 -0.00043 -0.01505 -0.04907 -0.06398 -1.02799 D25 -1.10813 0.00188 0.01506 0.04669 0.06188 -1.04625 D26 3.07500 0.00172 0.01676 0.04940 0.06620 3.14120 D27 0.95153 0.00142 0.01152 0.05761 0.06889 1.02042 D28 1.75481 0.00049 -0.00207 0.01803 0.01634 1.77115 D29 -1.36678 0.00066 -0.00159 0.02666 0.02544 -1.34134 D30 -2.41221 -0.00001 0.00072 0.01985 0.02019 -2.39203 D31 0.74938 0.00016 0.00120 0.02847 0.02929 0.77867 D32 -0.30713 -0.00037 0.00302 0.00624 0.00927 -0.29786 D33 2.85446 -0.00020 0.00351 0.01486 0.01837 2.87283 D34 0.98084 0.00034 0.00050 0.01907 0.01868 0.99952 D35 -1.14468 0.00066 0.00263 0.03312 0.03550 -1.10917 D36 3.07620 0.00069 0.00014 0.03178 0.03144 3.10764 D37 -0.88588 -0.00000 -0.01299 -0.05225 -0.06502 -0.95090 D38 1.20901 -0.00062 -0.01063 -0.07275 -0.08329 1.12572 D39 -2.97853 -0.00021 -0.01172 -0.05308 -0.06421 -3.04274 D40 1.25406 -0.00045 -0.01305 -0.07025 -0.08348 1.17057 D41 -2.93424 -0.00106 -0.01069 -0.09075 -0.10175 -3.03599 D42 -0.83859 -0.00065 -0.01178 -0.07107 -0.08268 -0.92127 D43 -2.92577 -0.00038 -0.01170 -0.06750 -0.07921 -3.00498 D44 -0.83088 -0.00099 -0.00934 -0.08800 -0.09748 -0.92836 D45 1.26477 -0.00059 -0.01043 -0.06833 -0.07841 1.18636 D46 1.11114 -0.00017 -0.00596 -0.02654 -0.03251 1.07863 D47 -3.06731 -0.00097 -0.00753 -0.04953 -0.05821 -3.12552 D48 -0.97373 -0.00073 -0.00289 -0.04593 -0.04926 -1.02299 D49 -0.96977 -0.00002 0.00253 0.01324 0.01574 -0.95404 D50 1.13640 0.00049 -0.00317 0.02582 0.02263 1.15903 D51 -3.03969 -0.00003 0.00026 0.01526 0.01548 -3.02421 D52 0.83971 -0.00009 -0.00305 -0.00153 -0.00441 0.83530 D53 -1.26746 0.00005 -0.00390 -0.00165 -0.00542 -1.27288 D54 2.94154 -0.00026 -0.00662 -0.00514 -0.01169 2.92985 D55 -1.32320 -0.00040 0.00025 -0.01244 -0.01216 -1.33535 D56 2.85282 -0.00026 -0.00061 -0.01257 -0.01317 2.83965 D57 0.77863 -0.00057 -0.00333 -0.01605 -0.01944 0.75919 D58 2.85700 0.00013 -0.00782 0.00281 -0.00501 2.85199 D59 0.74982 0.00028 -0.00868 0.00268 -0.00602 0.74380 D60 -1.32437 -0.00004 -0.01139 -0.00080 -0.01229 -1.33666 D61 1.13749 -0.00023 0.00226 -0.00142 0.00092 1.13841 D62 -2.97704 0.00044 -0.00270 0.01321 0.01042 -2.96662 D63 -0.89662 0.00002 0.00564 0.00075 0.00639 -0.89023 D64 -0.84953 0.00005 0.00117 0.00114 0.00238 -0.84715 D65 -2.94962 -0.00018 0.00001 -0.00685 -0.00689 -2.95650 D66 1.22905 0.00035 -0.00278 0.00802 0.00515 1.23420 D67 1.22232 0.00029 -0.00120 0.00673 0.00563 1.22794 D68 -0.87777 0.00006 -0.00236 -0.00126 -0.00364 -0.88141 D69 -2.98228 0.00059 -0.00515 0.01362 0.00839 -2.97389 D70 -2.93320 -0.00021 0.00578 -0.00329 0.00257 -2.93063 D71 1.24991 -0.00044 0.00462 -0.01129 -0.00670 1.24321 D72 -0.85461 0.00009 0.00183 0.00359 0.00534 -0.84927 D73 2.93731 -0.00070 0.00013 -0.01305 -0.01293 2.92437 D74 0.80203 -0.00001 0.00046 -0.00926 -0.00870 0.79333 D75 -1.30987 0.00034 -0.00256 0.00060 -0.00204 -1.31192 D76 1.31477 -0.00228 -0.01178 -0.11188 -0.12357 1.19121 D77 -2.90927 -0.00145 -0.01077 -0.09514 -0.10589 -3.01517 D78 -0.82207 -0.00180 -0.01192 -0.10191 -0.11393 -0.93601 D79 -1.14734 0.00019 0.00321 0.01138 0.01460 -1.13275 D80 0.97248 0.00020 0.00047 0.01289 0.01336 0.98584 D81 3.04640 0.00024 0.00095 0.01311 0.01406 3.06046 D82 -3.12374 0.00023 0.00120 0.00867 0.00988 -3.11386 D83 0.01582 0.00026 0.00126 0.01012 0.01140 0.02722 D84 -0.00172 0.00005 0.00071 0.00022 0.00093 -0.00079 D85 3.13784 0.00009 0.00077 0.00167 0.00245 3.14029 D86 3.12628 -0.00023 -0.00107 -0.00929 -0.01035 3.11593 D87 -0.02251 -0.00029 -0.00199 -0.01112 -0.01309 -0.03560 D88 0.00437 -0.00007 -0.00058 -0.00085 -0.00143 0.00294 D89 3.13877 -0.00013 -0.00150 -0.00268 -0.00417 3.13459 D90 -0.00170 -0.00000 -0.00033 0.00063 0.00030 -0.00140 D91 -3.14040 0.00003 0.00007 0.00126 0.00134 -3.13906 D92 -3.14127 -0.00004 -0.00039 -0.00081 -0.00120 3.14071 D93 0.00321 -0.00001 0.00001 -0.00018 -0.00016 0.00304 D94 0.00251 -0.00003 -0.00019 -0.00085 -0.00104 0.00147 D95 -3.13672 -0.00003 0.00037 -0.00119 -0.00081 -3.13753 D96 3.14116 -0.00006 -0.00059 -0.00149 -0.00208 3.13907 D97 0.00193 -0.00005 -0.00003 -0.00183 -0.00186 0.00007 D98 0.00010 0.00002 0.00031 0.00023 0.00054 0.00064 D99 -3.14022 0.00004 0.00062 0.00070 0.00133 -3.13889 D100 3.13954 0.00001 -0.00020 0.00053 0.00033 3.13987 D101 -0.00078 0.00003 0.00011 0.00101 0.00112 0.00034 D102 0.00362 -0.00000 -0.00027 0.00014 -0.00012 0.00350 D103 -3.13569 0.00000 0.00028 -0.00018 0.00009 -3.13560 D104 -0.00359 0.00003 0.00008 0.00063 0.00071 -0.00288 D105 -3.13796 0.00010 0.00100 0.00248 0.00350 -3.13446 D106 3.13670 0.00001 -0.00024 0.00014 -0.00010 3.13659 D107 0.00233 0.00007 0.00068 0.00199 0.00268 0.00501 D108 -1.07526 0.00014 0.00171 0.00225 0.00396 -1.07130 D109 1.06316 -0.00008 -0.00129 0.00150 0.00021 1.06337 D110 3.13558 0.00003 0.00029 0.00179 0.00208 3.13766 Item Value Threshold Converged? Maximum Force 0.002375 0.000450 NO RMS Force 0.000644 0.000300 NO Maximum Displacement 0.413482 0.001800 NO RMS Displacement 0.105188 0.001200 NO Predicted change in Energy=-1.363049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.121915 -0.206709 -0.225395 2 8 0 0.292239 -0.384544 1.180470 3 6 0 1.679125 -0.394400 1.524588 4 8 0 2.303869 0.823361 1.161585 5 6 0 2.228496 1.095146 -0.238707 6 6 0 0.763860 1.111048 -0.657985 7 1 0 0.253747 1.943657 -0.156913 8 8 0 0.667475 1.250215 -2.077059 9 6 0 -0.674201 1.293753 -2.540210 10 6 0 -1.515524 0.087984 -2.082065 11 6 0 -1.357606 -0.192739 -0.577215 12 8 0 -1.974221 -1.457481 -0.343193 13 1 0 -1.990591 -1.604340 0.614832 14 1 0 -1.853417 0.597994 0.001585 15 8 0 -1.075652 -1.032396 -2.837041 16 1 0 -1.466003 -1.810184 -2.401554 17 1 0 -2.570325 0.312398 -2.294666 18 8 0 -1.355928 2.445945 -2.111527 19 6 0 -0.833977 3.656098 -2.645351 20 1 0 0.186586 3.848088 -2.293972 21 1 0 -0.827666 3.630989 -3.744982 22 1 0 -1.494696 4.457454 -2.307549 23 1 0 -0.579977 1.275952 -3.633242 24 1 0 2.772576 0.332727 -0.817214 25 1 0 2.706042 2.065076 -0.398352 26 6 0 1.810045 -0.592789 3.008956 27 6 0 2.140846 -1.843453 3.528826 28 6 0 2.235236 -2.056336 4.907392 29 6 0 1.994257 -0.991421 5.783655 30 6 0 1.660291 0.272014 5.269589 31 6 0 1.568544 0.464750 3.897996 32 1 0 1.316870 1.443380 3.503003 33 1 0 1.480090 1.084048 5.966683 34 8 0 2.060727 -1.076375 7.143962 35 6 0 2.400978 -2.325415 7.723526 36 1 0 1.666536 -3.101741 7.471150 37 1 0 3.398258 -2.659127 7.407790 38 1 0 2.399349 -2.164809 8.803046 39 1 0 2.496775 -3.039930 5.279582 40 1 0 2.330014 -2.674481 2.853378 41 1 0 2.158276 -1.219161 0.966870 42 1 0 0.604075 -1.030991 -0.772540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427268 0.000000 3 C 2.350015 1.428973 0.000000 4 O 2.783107 2.346497 1.415987 0.000000 5 C 2.476427 2.820042 2.372712 1.428413 0.000000 6 C 1.528303 2.416431 2.804943 2.401089 1.523551 7 H 2.155492 2.685256 3.213357 2.682630 2.150883 8 O 2.418454 3.663978 4.086570 3.653601 2.416686 9 C 2.871159 4.194538 4.991051 4.774250 3.709719 10 C 2.493045 3.759712 4.842151 5.064565 4.293022 11 C 1.520840 2.418313 3.698646 4.178791 3.825359 12 O 2.443787 2.934210 4.238595 5.076284 4.918298 13 H 2.668714 2.649371 3.969688 4.963372 5.080989 14 H 2.144995 2.637990 3.972812 4.321969 4.119092 15 O 2.989418 4.293162 5.198042 5.554638 4.711175 16 H 3.135009 4.237306 5.225979 5.817513 5.173797 17 H 3.435041 4.555939 5.757090 5.997043 5.279048 18 O 3.574645 4.643853 5.522720 5.171088 4.263826 19 C 4.657380 5.677328 6.333293 5.688869 4.661454 20 H 4.552424 5.477051 5.899811 5.056949 3.996524 21 H 5.293119 6.452811 7.089155 6.462482 5.297602 22 H 5.357537 6.229314 6.949741 6.298461 5.426544 23 H 3.782110 5.166220 5.873400 5.613535 4.409431 24 H 2.768979 3.264550 2.684844 2.091902 1.100898 25 H 3.445089 3.784146 3.286530 2.033962 1.092841 26 C 3.668769 2.385468 1.503278 2.379522 3.683957 27 C 4.566091 3.325738 2.515931 3.569636 4.778844 28 C 5.850876 4.523280 3.809810 4.725297 6.034419 29 C 6.342722 4.945147 4.312238 4.975222 6.377890 30 C 5.726310 4.361597 3.803879 4.194506 5.598368 31 C 4.421080 3.120128 2.526546 2.856090 4.236183 32 H 4.248725 3.128152 2.724480 2.615498 3.866875 33 H 6.469353 5.145443 4.685897 4.882165 6.250368 34 O 7.669598 6.258547 5.673453 6.281477 7.697236 35 C 8.536299 7.143203 6.532743 7.278963 8.667591 36 H 8.366832 6.988884 6.533870 7.458099 8.796110 37 H 8.661079 7.321242 6.534253 7.234672 8.598361 38 H 9.514916 8.106351 7.525226 8.205499 9.613001 39 H 6.631129 5.358523 4.665551 5.649791 6.900894 40 H 4.521554 3.492128 2.718108 3.885582 4.876616 41 H 2.567747 2.055311 1.104928 2.056941 2.610433 42 H 1.100585 2.080718 2.614915 3.173131 2.728403 6 7 8 9 10 6 C 0.000000 7 H 1.097509 0.000000 8 O 1.429136 2.083025 0.000000 9 C 2.375747 2.638857 1.420035 0.000000 10 C 2.875806 3.206252 2.473114 1.540000 0.000000 11 C 2.491386 2.708746 2.903894 2.555397 1.538934 12 O 3.767429 4.070170 4.161306 3.753162 2.371190 13 H 4.071903 4.268598 4.739206 4.481754 3.219147 14 H 2.747434 2.505209 3.331824 2.887101 2.171608 15 O 3.567414 4.219867 2.970922 2.379126 1.420820 16 H 4.067668 4.699710 3.744739 3.206338 1.925505 17 H 3.799126 3.899535 3.377899 2.149101 1.099166 18 O 2.896245 2.581445 2.350557 1.405727 2.363540 19 C 3.602774 3.210594 2.892332 2.370075 3.676035 20 H 3.240538 2.863282 2.650896 2.706698 4.132852 21 H 4.290991 4.109839 3.268868 2.633951 3.973830 22 H 4.361257 3.741852 3.874854 3.276636 4.375334 23 H 3.268830 3.636727 1.994619 1.097230 2.166256 24 H 2.160111 3.061959 2.619244 3.971468 4.477449 25 H 2.179370 2.467142 2.763659 4.075358 4.956350 26 C 4.176603 4.344923 5.528985 6.365828 6.118935 27 C 5.306086 5.611419 6.570201 7.389165 6.970050 28 C 6.570440 6.750810 7.885030 8.669181 8.216984 29 C 6.886870 6.850870 8.281070 9.034901 8.680625 30 C 6.053404 5.849760 7.477687 8.215034 8.010399 31 C 4.671421 4.512000 6.093452 6.867871 6.739033 32 H 4.210710 3.843891 5.621042 6.364525 6.407226 33 H 6.663328 6.304068 8.086392 8.777937 8.645704 34 O 8.205916 8.104847 9.611524 10.338304 9.963176 35 C 9.205388 9.216122 10.575520 11.309262 10.831118 36 H 9.200285 9.254154 10.540680 11.181536 10.562376 37 H 9.284987 9.396718 10.616142 11.453073 11.034003 38 H 10.144810 10.087814 11.534230 12.250626 11.785032 39 H 7.449048 7.708619 8.710445 9.486045 8.948533 40 H 5.395623 5.890666 6.517399 7.339141 6.839443 41 H 3.164558 3.859215 4.193544 5.161132 4.949894 42 H 2.151043 3.057819 2.628629 3.187959 2.731238 11 12 13 14 15 11 C 0.000000 12 O 1.426377 0.000000 13 H 1.953014 0.969354 0.000000 14 H 1.098225 2.087689 2.290233 0.000000 15 O 2.427207 2.684661 3.616582 3.364653 0.000000 16 H 2.440510 2.149310 3.068574 3.424104 0.973128 17 H 2.162288 2.701122 3.532019 2.422455 2.082473 18 O 3.052339 4.329669 4.923479 2.850905 3.564237 19 C 4.400559 5.722655 6.295932 4.171034 4.698631 20 H 4.654038 6.051751 6.552115 4.471499 5.070236 21 H 4.993644 6.227301 6.911515 4.928284 4.757417 22 H 4.963582 6.251007 6.747708 4.511785 5.531222 23 H 3.478658 4.498888 5.322785 3.910657 2.491606 24 H 4.170386 5.095255 5.337672 4.705381 4.555449 25 H 4.652200 5.858013 6.045620 4.806345 5.462852 26 C 4.801529 5.128866 4.604335 4.887044 6.534231 27 C 5.641241 5.663505 5.061354 5.861419 7.178296 28 C 6.816335 6.756241 6.040528 6.915887 8.484496 29 C 7.234194 7.314664 6.555259 7.124828 9.151089 30 C 6.596122 6.906820 6.206159 6.340685 8.654729 31 C 5.387222 5.850969 5.265714 5.187445 7.388771 32 H 5.145668 5.834338 5.345038 4.798471 7.214554 33 H 7.246055 7.629297 6.922093 6.850614 9.408332 34 O 8.490135 8.513726 7.702042 8.314901 10.462276 35 C 9.358289 9.217790 8.386857 9.288411 11.193053 36 H 9.076559 8.776256 7.913652 9.048343 10.865569 37 H 9.615697 9.507114 8.734789 9.645766 11.296844 38 H 10.295294 10.162782 9.307661 10.157993 12.200395 39 H 7.567353 7.355920 6.630027 7.746994 9.092414 40 H 5.614852 5.497782 4.982361 6.028509 6.831975 41 H 3.974817 4.341728 4.181554 4.508604 4.996290 42 H 2.142198 2.648366 2.997636 3.048299 2.661512 16 17 18 19 20 16 H 0.000000 17 H 2.395059 0.000000 18 O 4.267420 2.461773 0.000000 19 C 5.508097 3.783941 1.421925 0.000000 20 H 5.895648 4.483487 2.092519 1.096301 0.000000 21 H 5.640801 4.019119 2.086040 1.099936 1.783611 22 H 6.268409 4.282363 2.025795 1.092168 1.788357 23 H 3.438944 2.584899 2.070411 2.589506 2.999524 24 H 5.006770 5.543452 4.815130 5.233937 4.607159 25 H 6.036259 5.874346 4.424888 4.484651 3.622177 26 C 6.441130 6.937969 6.743637 7.550833 7.104791 27 C 6.941172 7.794606 7.901895 8.787212 8.373634 28 C 8.196368 8.976300 9.079219 9.954691 9.535136 29 C 8.924204 9.369879 9.239758 10.032272 9.588357 30 C 8.541411 8.667047 8.264650 8.962124 8.495150 31 C 7.353103 7.450001 6.970799 7.666302 7.190080 32 H 7.293412 7.071236 6.298566 6.879282 6.376918 33 H 9.331850 9.233157 8.669212 9.281027 8.806332 34 O 10.202605 10.604858 10.475893 11.251944 10.809132 35 C 10.850634 11.490696 11.558914 12.399881 11.973552 36 H 10.437969 11.179379 11.477797 12.420328 12.076754 37 H 10.982029 11.772493 11.801756 12.603948 12.115397 38 H 11.857899 12.409409 12.429364 13.243986 12.813862 39 H 8.730162 9.709935 9.978309 10.896571 10.494784 40 H 6.539959 7.709548 8.028401 8.962315 8.580991 41 H 4.983070 5.944995 5.937943 6.765343 6.340163 42 H 2.747007 3.768073 4.209938 5.248258 5.127812 21 22 23 24 25 21 H 0.000000 22 H 1.787229 0.000000 23 H 2.370661 3.565968 0.000000 24 H 5.693162 6.119157 4.478760 0.000000 25 H 5.112642 5.197568 4.678157 1.783509 0.000000 26 C 8.391274 8.043102 7.302273 4.052484 4.413253 27 C 9.575482 9.326407 8.272169 4.901317 5.569450 28 C 10.797712 10.411398 9.590203 6.226353 6.734880 29 C 10.960148 10.360049 10.022256 6.777214 6.932967 30 C 9.936555 9.213299 9.235101 6.187895 6.036077 31 C 8.612897 7.989612 7.873610 4.868299 4.723722 32 H 7.868796 7.124048 7.385936 4.692218 4.187705 33 H 10.301896 9.417650 9.820349 6.946673 6.555841 34 O 12.209470 11.515005 11.342613 8.116195 8.195831 35 C 13.320269 12.720301 12.281373 8.952545 9.237661 36 H 13.317368 12.757655 12.145721 9.039683 9.471306 37 H 13.483630 12.999020 12.378028 8.774586 9.150579 38 H 14.193587 13.507897 13.242979 9.946175 10.131719 39 H 11.704521 11.388905 10.369748 6.972934 7.638312 40 H 9.657549 9.598337 8.133278 4.765754 5.760082 41 H 7.391979 7.502665 5.906323 2.443088 3.598623 42 H 5.711335 6.073229 3.861033 2.562053 3.760839 26 27 28 29 30 26 C 0.000000 27 C 1.394222 0.000000 28 C 2.434505 1.398096 0.000000 29 C 2.809235 2.414892 1.399982 0.000000 30 C 2.425031 2.781437 2.425482 1.404303 0.000000 31 C 1.402535 2.406578 2.796289 2.420202 1.388104 32 H 2.152508 3.388639 3.881200 3.404187 2.147292 33 H 3.415963 3.866524 3.399170 2.146029 1.085270 34 O 4.170728 3.696489 2.448065 1.364576 2.343453 35 C 5.057506 4.230304 2.833812 2.389155 3.649255 36 H 5.121192 4.165354 2.826508 2.721854 4.028540 37 H 5.112916 4.158457 2.822759 2.718505 4.022936 38 H 6.032414 5.290321 3.900618 3.264607 4.355414 39 H 3.408202 2.150207 1.083691 2.168641 3.415960 40 H 2.151282 1.087485 2.147105 3.395872 3.868907 41 H 2.164190 2.636980 4.029205 4.824955 4.580937 42 H 3.993256 4.639344 5.997803 6.702080 6.270626 31 32 33 34 35 31 C 0.000000 32 H 1.084931 0.000000 33 H 2.161208 2.495091 0.000000 34 O 3.626790 4.489885 2.527955 0.000000 35 C 4.807562 5.761243 3.944486 1.418367 0.000000 36 H 5.049445 6.043723 4.451856 2.089150 1.098081 37 H 5.042332 6.034078 4.446068 2.088947 1.098008 38 H 5.627108 6.502404 4.409657 2.012937 1.091403 39 H 3.879842 4.964724 4.302668 2.742553 2.548053 40 H 3.394972 4.290135 4.953946 4.586454 4.883158 41 H 3.431448 3.772142 5.546425 6.179511 6.850920 42 H 4.998135 4.991078 7.117438 8.049528 8.779951 36 37 38 39 40 36 H 0.000000 37 H 1.788514 0.000000 38 H 1.785722 1.785752 0.000000 39 H 2.344373 2.342424 3.631822 0.000000 40 H 4.684717 4.678038 5.971861 2.459233 0.000000 41 H 6.789077 6.715393 7.896710 4.693534 2.388800 42 H 8.565936 8.796368 9.808181 6.651792 4.339034 41 42 41 H 0.000000 42 H 2.340192 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 -1.403125 0.568032 0.293719 2 8 0 -0.028255 0.520488 -0.086501 3 6 0 0.737416 -0.208324 0.875032 4 8 0 0.272881 -1.540661 0.993790 5 6 0 -1.092260 -1.622518 1.406168 6 6 0 -1.952847 -0.853076 0.411906 7 1 0 -1.899363 -1.344364 -0.568044 8 8 0 -3.304731 -0.809235 0.873334 9 6 0 -4.172578 -0.122844 -0.016728 10 6 0 -3.696080 1.302450 -0.353013 11 6 0 -2.207104 1.341345 -0.739993 12 8 0 -1.843268 2.720032 -0.777385 13 1 0 -0.942365 2.777366 -1.130563 14 1 0 -2.067055 0.872339 -1.723109 15 8 0 -3.921327 2.096164 0.803711 16 1 0 -3.437895 2.926396 0.648839 17 1 0 -4.294687 1.667265 -1.199621 18 8 0 -4.329745 -0.793895 -1.241904 19 6 0 -4.979934 -2.053451 -1.129466 20 1 0 -4.383550 -2.768049 -0.550198 21 1 0 -5.963931 -1.947202 -0.649552 22 1 0 -5.114262 -2.427869 -2.146618 23 1 0 -5.123998 -0.068361 0.527097 24 1 0 -1.224222 -1.202457 2.415182 25 1 0 -1.351859 -2.683806 1.430186 26 6 0 2.176080 -0.224404 0.439332 27 6 0 3.103001 0.634548 1.028291 28 6 0 4.438257 0.658027 0.614513 29 6 0 4.853384 -0.199726 -0.411100 30 6 0 3.927103 -1.068449 -1.010592 31 6 0 2.604637 -1.076603 -0.588870 32 1 0 1.892327 -1.753339 -1.049000 33 1 0 4.270921 -1.726647 -1.802032 34 8 0 6.127289 -0.269931 -0.895151 35 6 0 7.110747 0.578018 -0.324574 36 1 0 6.860383 1.638128 -0.463379 37 1 0 7.244012 0.378415 0.746883 38 1 0 8.040235 0.355077 -0.851364 39 1 0 5.134577 1.335786 1.094269 40 1 0 2.786964 1.302674 1.826008 41 1 0 0.620488 0.296627 1.850849 42 1 0 -1.509659 1.070187 1.267257 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7077946 0.1160298 0.1091422 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 1913.6573664053 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= 4.24D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/537418/Gau-20642.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999918 0.012735 0.000522 -0.001243 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) = -1110.14195915 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 -0.000790734 0.000812717 -0.000266454 2 8 -0.000092859 -0.000107237 0.000615957 3 6 -0.000204204 0.000404287 -0.001404039 4 8 -0.000056460 0.000026713 0.000358587 5 6 -0.000353482 0.000594798 0.000274125 6 6 -0.000659313 0.000019732 -0.002901822 7 1 0.000177109 -0.000016719 0.000662102 8 8 0.000181929 0.000914448 0.001704147 9 6 0.000027846 -0.000587419 0.000592474 10 6 0.001048735 -0.001308129 -0.000538125 11 6 0.001185147 -0.000878787 0.000535873 12 8 -0.003263642 0.001176354 -0.000472876 13 1 0.002719988 -0.000659374 0.000218728 14 1 -0.000721499 0.000465350 -0.000377378 15 8 -0.000527233 0.000410066 0.000419371 16 1 0.000371856 0.000404681 0.000148066 17 1 -0.000024141 0.000133181 -0.000001241 18 8 0.000137657 -0.000125083 0.000173626 19 6 0.000235026 -0.000151678 0.000084385 20 1 0.000032121 -0.000016704 0.000058525 21 1 -0.000186386 -0.000023936 -0.000121870 22 1 0.000019544 0.000095810 0.000108477 23 1 -0.000181737 -0.000284400 -0.000369035 24 1 0.000194881 -0.000327546 0.000001729 25 1 0.000625226 -0.000234417 0.000135224 26 6 0.000166959 -0.001053593 0.000557079 27 6 -0.000172112 0.000728952 -0.000022220 28 6 -0.000231458 0.000869248 -0.000023504 29 6 0.000140508 -0.000572381 -0.000129330 30 6 0.000009963 -0.000101796 -0.001444182 31 6 -0.000293639 -0.000019118 0.001021456 32 1 0.000083390 0.000079776 -0.000135810 33 1 -0.000010502 0.000058756 0.000175513 34 8 -0.000040180 0.000141186 -0.000057835 35 6 -0.000006567 -0.000092665 -0.000095583 36 1 -0.000113076 -0.000000492 0.000050570 37 1 0.000117706 0.000058198 0.000050037 38 1 0.000000756 -0.000030057 0.000075026 39 1 0.000055336 -0.000078483 -0.000058376 40 1 0.000119298 -0.000084488 -0.000108244 41 1 0.000108509 -0.000406465 0.000349808 42 1 0.000169736 -0.000233287 0.000157034 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263642 RMS 0.000655030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001787859 RMS 0.000336627 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 3 4 DE= -1.58D-03 DEPred=-1.36D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 1.4270D+00 1.2727D+00 Trust test= 1.16D+00 RLast= 4.24D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00443 0.00503 0.00633 0.00792 0.01228 Eigenvalues --- 0.01357 0.01474 0.01490 0.01493 0.01560 Eigenvalues --- 0.01869 0.02019 0.02344 0.02649 0.02785 Eigenvalues --- 0.02792 0.02812 0.02825 0.02834 0.02838 Eigenvalues --- 0.02845 0.02855 0.03170 0.03959 0.04335 Eigenvalues --- 0.04812 0.04902 0.05047 0.05319 0.05467 Eigenvalues --- 0.05838 0.06101 0.06252 0.06493 0.06757 Eigenvalues --- 0.06890 0.07145 0.07209 0.07314 0.08960 Eigenvalues --- 0.09904 0.10045 0.10097 0.10511 0.10585 Eigenvalues --- 0.10658 0.11289 0.11388 0.12118 0.14293 Eigenvalues --- 0.15019 0.15874 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16073 0.16118 0.16649 0.17930 Eigenvalues --- 0.18723 0.19851 0.20255 0.21174 0.22008 Eigenvalues --- 0.22903 0.23112 0.23856 0.24962 0.24994 Eigenvalues --- 0.25016 0.25091 0.27254 0.27745 0.28241 Eigenvalues --- 0.28898 0.30363 0.30950 0.31608 0.31654 Eigenvalues --- 0.31679 0.31739 0.31752 0.31806 0.31868 Eigenvalues --- 0.31970 0.32007 0.32020 0.32044 0.32060 Eigenvalues --- 0.32417 0.33236 0.33276 0.33313 0.33436 Eigenvalues --- 0.36939 0.37473 0.37930 0.38131 0.40052 Eigenvalues --- 0.41627 0.42570 0.42977 0.43176 0.43936 Eigenvalues --- 0.44451 0.49910 0.50254 0.50371 0.55381 Eigenvalues --- 0.56223 0.56495 0.57860 0.58920 0.59536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.04088604D-03. DidBck=F Rises=F RFO-DIIS coefs: 1.75673 -0.75673 Iteration 1 RMS(Cart)= 0.06901138 RMS(Int)= 0.00227228 Iteration 2 RMS(Cart)= 0.00293068 RMS(Int)= 0.00020580 Iteration 3 RMS(Cart)= 0.00001446 RMS(Int)= 0.00020555 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69715 -0.00021 0.00054 -0.00136 -0.00089 2.69626 R2 2.88807 0.00024 -0.00013 0.00093 0.00024 2.88831 R3 2.87397 -0.00095 -0.00325 -0.00431 -0.00762 2.86635 R4 2.07980 0.00017 0.00418 -0.00206 0.00213 2.08193 R5 2.70037 -0.00059 0.00214 -0.00352 -0.00129 2.69908 R6 2.67583 -0.00019 0.00191 -0.00171 0.00044 2.67627 R7 2.84078 -0.00015 0.00520 -0.00433 0.00087 2.84166 R8 2.08801 0.00017 0.00225 -0.00087 0.00138 2.08939 R9 2.69931 -0.00004 0.00319 -0.00154 0.00173 2.70104 R10 2.87909 0.00063 -0.00938 0.00724 -0.00222 2.87688 R11 2.08040 0.00032 0.00095 0.00041 0.00136 2.08175 R12 2.06517 0.00005 0.00214 -0.00179 0.00036 2.06553 R13 2.07399 0.00021 0.00259 -0.00117 0.00143 2.07542 R14 2.70068 -0.00179 -0.00066 -0.00595 -0.00672 2.69395 R15 2.68348 -0.00005 0.00006 -0.00055 -0.00045 2.68303 R16 2.91018 -0.00025 0.00451 -0.00404 0.00077 2.91095 R17 2.65644 -0.00020 -0.00059 -0.00098 -0.00156 2.65487 R18 2.07346 0.00036 0.00180 -0.00027 0.00154 2.07500 R19 2.90816 -0.00066 0.00013 -0.00419 -0.00393 2.90423 R20 2.68496 -0.00099 -0.00239 -0.00164 -0.00403 2.68093 R21 2.07712 0.00005 0.00140 -0.00117 0.00023 2.07735 R22 2.69546 -0.00027 -0.00002 -0.00029 -0.00031 2.69515 R23 2.07534 0.00046 0.00207 0.00032 0.00239 2.07773 R24 1.83181 0.00027 0.00203 0.00034 0.00236 1.83418 R25 1.83894 -0.00041 0.00094 -0.00070 0.00024 1.83919 R26 2.68705 -0.00009 0.00086 -0.00059 0.00027 2.68731 R27 2.07171 0.00005 0.00178 -0.00137 0.00041 2.07212 R28 2.07858 0.00012 0.00135 -0.00069 0.00066 2.07923 R29 2.06390 0.00009 0.00083 -0.00077 0.00005 2.06395 R30 2.63470 -0.00097 0.00098 -0.00173 -0.00075 2.63394 R31 2.65041 -0.00007 0.00317 -0.00034 0.00283 2.65324 R32 2.64202 -0.00034 0.00299 -0.00099 0.00200 2.64402 R33 2.05505 0.00015 0.00175 -0.00084 0.00091 2.05596 R34 2.64558 -0.00059 0.00093 -0.00062 0.00031 2.64589 R35 2.04788 0.00006 0.00152 -0.00118 0.00034 2.04822 R36 2.65375 -0.00002 0.00356 -0.00043 0.00313 2.65688 R37 2.57868 0.00002 0.00018 -0.00039 -0.00022 2.57846 R38 2.62314 -0.00114 0.00055 -0.00197 -0.00142 2.62171 R39 2.05086 0.00016 0.00138 -0.00070 0.00068 2.05155 R40 2.05022 0.00010 0.00146 -0.00096 0.00050 2.05072 R41 2.68033 0.00009 0.00075 0.00001 0.00077 2.68109 R42 2.07507 0.00006 0.00177 -0.00126 0.00051 2.07559 R43 2.07493 0.00007 0.00170 -0.00116 0.00054 2.07547 R44 2.06245 0.00007 0.00081 -0.00088 -0.00007 2.06238 A1 1.91359 0.00014 -0.00445 0.00241 -0.00248 1.91110 A2 1.92314 -0.00061 -0.00522 -0.00251 -0.00721 1.91593 A3 1.92206 0.00001 -0.00105 -0.00180 -0.00279 1.91927 A4 1.91264 0.00038 0.00535 0.00317 0.00835 1.92099 A5 1.89762 -0.00003 -0.00210 0.00145 -0.00080 1.89682 A6 1.89449 0.00012 0.00772 -0.00268 0.00511 1.89960 A7 1.93252 -0.00020 0.01673 -0.00667 0.00902 1.94153 A8 1.93965 0.00034 0.00578 -0.00108 0.00398 1.94363 A9 1.89993 -0.00069 -0.00426 -0.00487 -0.00885 1.89107 A10 1.88018 0.00035 0.00501 0.00100 0.00611 1.88629 A11 1.90520 -0.00009 -0.00250 -0.00188 -0.00407 1.90113 A12 1.89781 0.00018 -0.00691 0.00888 0.00202 1.89983 A13 1.94135 -0.00009 0.00310 -0.00205 0.00098 1.94233 A14 1.97324 -0.00011 0.00869 -0.00506 0.00268 1.97592 A15 1.89916 -0.00018 -0.00255 -0.00101 -0.00442 1.89473 A16 1.93616 -0.00006 -0.00737 0.00217 -0.00514 1.93102 A17 1.86400 -0.00025 0.00727 -0.00673 0.00091 1.86491 A18 1.91529 0.00007 -0.00509 0.00218 -0.00302 1.91227 A19 1.95047 0.00066 0.00580 0.00610 0.01229 1.96276 A20 1.89856 -0.00024 0.00227 -0.00283 -0.00061 1.89795 A21 1.89326 -0.00017 -0.02041 0.00602 -0.01528 1.87798 A22 1.90674 -0.00012 -0.00125 -0.00268 -0.00404 1.90270 A23 1.91420 0.00003 0.01053 -0.00259 0.00773 1.92193 A24 1.90614 -0.00014 -0.00016 -0.00226 -0.00243 1.90371 A25 1.91677 0.00023 -0.00150 0.00493 0.00412 1.92089 A26 1.92636 0.00015 0.01256 -0.00329 0.00920 1.93556 A27 1.97204 -0.00030 0.00848 -0.00267 0.00539 1.97744 A28 1.97701 0.00045 0.00444 0.00074 0.00493 1.98194 A29 1.96478 -0.00047 0.00222 -0.00813 -0.00579 1.95899 A30 1.81654 0.00004 -0.00216 0.00293 0.00080 1.81733 A31 1.86094 -0.00001 0.00022 -0.00344 -0.00317 1.85776 A32 1.90770 -0.00033 -0.00064 0.00013 -0.00044 1.90726 A33 1.93771 0.00033 -0.00434 0.00846 0.00409 1.94180 A34 1.95808 -0.00022 -0.00519 -0.00295 -0.00829 1.94978 A35 1.86522 0.00007 0.00411 -0.00124 0.00290 1.86812 A36 1.88269 0.00010 0.00490 -0.00396 0.00094 1.88363 A37 1.92196 0.00009 0.00093 0.00077 0.00180 1.92376 A38 1.90165 -0.00009 -0.00451 0.00186 -0.00266 1.89899 A39 1.93405 0.00006 0.00001 0.00551 0.00546 1.93951 A40 1.90468 -0.00029 0.00989 -0.01167 -0.00197 1.90271 A41 1.95460 0.00012 0.00060 0.00119 0.00180 1.95640 A42 1.90064 0.00003 -0.00190 0.00172 -0.00016 1.90048 A43 1.85232 0.00017 0.00178 0.00073 0.00268 1.85500 A44 1.91526 0.00009 -0.00262 0.00221 -0.00051 1.91475 A45 1.93562 -0.00012 -0.00731 0.00550 -0.00184 1.93378 A46 1.87946 -0.00123 -0.00156 -0.01003 -0.01159 1.86787 A47 1.84240 -0.00033 0.00121 -0.00370 -0.00249 1.83991 A48 1.98785 -0.00021 0.00058 -0.00150 -0.00092 1.98692 A49 1.95027 -0.00003 -0.00160 0.00110 -0.00051 1.94976 A50 1.93692 -0.00011 0.00013 -0.00083 -0.00070 1.93622 A51 1.86113 0.00003 -0.00185 0.00081 -0.00104 1.86009 A52 1.89556 0.00015 0.00006 0.00083 0.00089 1.89645 A53 1.91297 -0.00005 0.00204 -0.00133 0.00070 1.91368 A54 1.90650 0.00001 0.00130 -0.00064 0.00066 1.90716 A55 2.10276 0.00025 0.00206 0.00010 0.00214 2.10491 A56 2.10761 -0.00047 -0.00213 -0.00179 -0.00394 2.10368 A57 2.07245 0.00023 -0.00007 0.00171 0.00164 2.07409 A58 2.11797 -0.00015 0.00113 -0.00162 -0.00049 2.11748 A59 2.08882 0.00006 -0.00178 0.00130 -0.00049 2.08834 A60 2.07640 0.00009 0.00065 0.00032 0.00097 2.07737 A61 2.08257 0.00010 -0.00180 0.00094 -0.00086 2.08170 A62 2.08650 -0.00014 0.00315 -0.00202 0.00113 2.08763 A63 2.11411 0.00003 -0.00135 0.00108 -0.00027 2.11384 A64 2.08998 -0.00016 0.00143 -0.00044 0.00099 2.09097 A65 2.17513 0.00025 -0.00093 0.00168 0.00075 2.17588 A66 2.01808 -0.00009 -0.00050 -0.00124 -0.00174 2.01633 A67 2.09711 0.00012 -0.00048 0.00026 -0.00023 2.09688 A68 2.06864 -0.00016 -0.00307 0.00035 -0.00273 2.06591 A69 2.11743 0.00004 0.00355 -0.00060 0.00295 2.12039 A70 2.10629 -0.00014 -0.00020 -0.00085 -0.00105 2.10524 A71 2.08209 -0.00004 -0.00227 0.00056 -0.00171 2.08038 A72 2.09476 0.00017 0.00246 0.00028 0.00273 2.09750 A73 2.06445 0.00012 0.00007 0.00055 0.00063 2.06507 A74 1.94789 -0.00002 -0.00088 0.00080 -0.00009 1.94781 A75 1.94768 -0.00002 -0.00108 0.00093 -0.00015 1.94753 A76 1.84857 0.00003 -0.00093 -0.00007 -0.00101 1.84757 A77 1.90342 0.00012 -0.00110 0.00115 0.00005 1.90347 A78 1.90749 -0.00006 0.00205 -0.00150 0.00055 1.90804 A79 1.90763 -0.00005 0.00213 -0.00147 0.00066 1.90830 D1 -1.03131 -0.00003 0.00009 0.00024 0.00090 -1.03041 D2 -3.13782 -0.00020 -0.00035 -0.00364 -0.00330 -3.14112 D3 1.05596 0.00002 -0.00597 0.00241 -0.00334 1.05263 D4 0.98534 -0.00002 0.04084 -0.01441 0.02624 1.01158 D5 -1.09090 0.00031 0.05402 -0.01366 0.04015 -1.05075 D6 3.07879 0.00017 0.03300 -0.00631 0.02651 3.10530 D7 3.09820 -0.00045 0.03499 -0.01400 0.02102 3.11922 D8 1.02196 -0.00012 0.04816 -0.01325 0.03493 1.05689 D9 -1.09153 -0.00025 0.02714 -0.00590 0.02128 -1.07025 D10 -1.11685 -0.00010 0.04614 -0.01456 0.03162 -1.08523 D11 3.09010 0.00023 0.05932 -0.01381 0.04553 3.13563 D12 0.97660 0.00010 0.03830 -0.00645 0.03189 1.00849 D13 3.08028 0.00011 -0.01713 0.01840 0.00077 3.08105 D14 -1.15726 0.00021 -0.00842 0.01263 0.00390 -1.15337 D15 0.98987 0.00016 -0.01867 0.02161 0.00265 0.99252 D16 0.97321 0.00008 -0.01176 0.01498 0.00311 0.97631 D17 3.01885 0.00018 -0.00305 0.00921 0.00624 3.02509 D18 -1.11721 0.00013 -0.01329 0.01820 0.00499 -1.11222 D19 -1.09687 -0.00017 -0.01672 0.01299 -0.00386 -1.10073 D20 0.94878 -0.00007 -0.00801 0.00722 -0.00073 0.94804 D21 3.09591 -0.00012 -0.01826 0.01620 -0.00198 3.09393 D22 1.04929 0.00023 -0.05042 0.02021 -0.03037 1.01892 D23 -3.13504 -0.00011 -0.05266 0.01406 -0.03866 3.10948 D24 -1.02799 -0.00040 -0.04842 0.00939 -0.03901 -1.06700 D25 -1.04625 -0.00037 0.04683 -0.02233 0.02461 -1.02165 D26 3.14120 0.00032 0.05010 -0.01439 0.03574 -3.10625 D27 1.02042 0.00037 0.05213 -0.01621 0.03578 1.05621 D28 1.77115 0.00012 0.01237 0.02435 0.03695 1.80810 D29 -1.34134 0.00015 0.01925 0.02324 0.04272 -1.29862 D30 -2.39203 0.00005 0.01528 0.01887 0.03393 -2.35809 D31 0.77867 0.00008 0.02217 0.01776 0.03971 0.81838 D32 -0.29786 0.00016 0.00701 0.02741 0.03441 -0.26345 D33 2.87283 0.00020 0.01390 0.02630 0.04019 2.91302 D34 0.99952 -0.00002 0.01413 -0.00039 0.01323 1.01274 D35 -1.10917 0.00005 0.02687 -0.00379 0.02296 -1.08621 D36 3.10764 0.00053 0.02379 0.00244 0.02596 3.13361 D37 -0.95090 0.00012 -0.04920 0.01521 -0.03380 -0.98469 D38 1.12572 -0.00020 -0.06303 0.01419 -0.04874 1.07698 D39 -3.04274 0.00004 -0.04859 0.01179 -0.03633 -3.07907 D40 1.17057 -0.00003 -0.06317 0.01859 -0.04470 1.12587 D41 -3.03599 -0.00035 -0.07700 0.01757 -0.05964 -3.09564 D42 -0.92127 -0.00010 -0.06257 0.01517 -0.04723 -0.96850 D43 -3.00498 0.00014 -0.05994 0.02049 -0.03944 -3.04442 D44 -0.92836 -0.00017 -0.07377 0.01947 -0.05438 -0.98274 D45 1.18636 0.00007 -0.05933 0.01708 -0.04197 1.14439 D46 1.07863 -0.00043 -0.02460 -0.00711 -0.03169 1.04695 D47 -3.12552 -0.00048 -0.04405 0.00168 -0.04318 3.11449 D48 -1.02299 -0.00040 -0.03728 -0.00004 -0.03759 -1.06058 D49 -0.95404 0.00001 0.01191 -0.00246 0.00950 -0.94454 D50 1.15903 -0.00002 0.01713 -0.01256 0.00461 1.16364 D51 -3.02421 0.00015 0.01171 -0.00484 0.00695 -3.01726 D52 0.83530 0.00007 -0.00334 0.01636 0.01312 0.84842 D53 -1.27288 0.00004 -0.00410 0.01798 0.01395 -1.25893 D54 2.92985 -0.00011 -0.00885 0.01426 0.00544 2.93529 D55 -1.33535 0.00038 -0.00920 0.02870 0.01956 -1.31579 D56 2.83965 0.00035 -0.00996 0.03032 0.02039 2.86004 D57 0.75919 0.00020 -0.01471 0.02660 0.01188 0.77108 D58 2.85199 0.00018 -0.00379 0.02052 0.01676 2.86875 D59 0.74380 0.00015 -0.00456 0.02214 0.01759 0.76139 D60 -1.33666 -0.00001 -0.00930 0.01842 0.00908 -1.32757 D61 1.13841 -0.00014 0.00069 -0.00238 -0.00161 1.13680 D62 -2.96662 0.00011 0.00789 -0.00920 -0.00139 -2.96801 D63 -0.89023 -0.00010 0.00484 -0.00643 -0.00159 -0.89181 D64 -0.84715 0.00006 0.00180 -0.01811 -0.01621 -0.86336 D65 -2.95650 -0.00003 -0.00521 -0.01359 -0.01882 -2.97532 D66 1.23420 -0.00003 0.00390 -0.02176 -0.01790 1.21630 D67 1.22794 0.00006 0.00426 -0.02105 -0.01670 1.21124 D68 -0.88141 -0.00002 -0.00275 -0.01653 -0.01931 -0.90072 D69 -2.97389 -0.00003 0.00635 -0.02470 -0.01839 -2.99228 D70 -2.93063 0.00014 0.00194 -0.01256 -0.01052 -2.94115 D71 1.24321 0.00006 -0.00507 -0.00804 -0.01313 1.23008 D72 -0.84927 0.00005 0.00404 -0.01621 -0.01221 -0.86148 D73 2.92437 -0.00033 -0.00979 -0.01575 -0.02560 2.89878 D74 0.79333 -0.00016 -0.00658 -0.01184 -0.01837 0.77496 D75 -1.31192 -0.00014 -0.00155 -0.01826 -0.01980 -1.33171 D76 1.19121 -0.00151 -0.09351 -0.08200 -0.17547 1.01574 D77 -3.01517 -0.00169 -0.08013 -0.09504 -0.17519 3.09283 D78 -0.93601 -0.00154 -0.08622 -0.08896 -0.17521 -1.11121 D79 -1.13275 0.00011 0.01104 0.00874 0.01979 -1.11296 D80 0.98584 0.00021 0.01011 0.00998 0.02009 1.00593 D81 3.06046 0.00017 0.01064 0.00923 0.01987 3.08033 D82 -3.11386 0.00005 0.00748 -0.00109 0.00642 -3.10745 D83 0.02722 0.00009 0.00863 0.00018 0.00882 0.03603 D84 -0.00079 0.00001 0.00070 -0.00006 0.00064 -0.00015 D85 3.14029 0.00004 0.00185 0.00121 0.00305 -3.13985 D86 3.11593 -0.00004 -0.00783 0.00122 -0.00659 3.10934 D87 -0.03560 -0.00007 -0.00991 0.00049 -0.00939 -0.04500 D88 0.00294 -0.00001 -0.00108 0.00016 -0.00093 0.00201 D89 3.13459 -0.00004 -0.00316 -0.00057 -0.00373 3.13086 D90 -0.00140 0.00001 0.00023 0.00042 0.00065 -0.00074 D91 -3.13906 0.00002 0.00101 0.00036 0.00137 -3.13769 D92 3.14071 -0.00002 -0.00091 -0.00083 -0.00173 3.13897 D93 0.00304 -0.00002 -0.00012 -0.00090 -0.00102 0.00202 D94 0.00147 -0.00003 -0.00079 -0.00089 -0.00167 -0.00020 D95 -3.13753 -0.00003 -0.00062 -0.00098 -0.00160 -3.13913 D96 3.13907 -0.00003 -0.00158 -0.00083 -0.00240 3.13667 D97 0.00007 -0.00003 -0.00140 -0.00092 -0.00232 -0.00225 D98 0.00064 0.00002 0.00041 0.00100 0.00141 0.00205 D99 -3.13889 0.00002 0.00100 0.00038 0.00138 -3.13751 D100 3.13987 0.00003 0.00025 0.00109 0.00134 3.14121 D101 0.00034 0.00002 0.00085 0.00047 0.00132 0.00165 D102 0.00350 -0.00001 -0.00009 -0.00085 -0.00094 0.00256 D103 -3.13560 -0.00001 0.00007 -0.00094 -0.00087 -3.13647 D104 -0.00288 -0.00000 0.00054 -0.00063 -0.00009 -0.00297 D105 -3.13446 0.00003 0.00265 0.00010 0.00277 -3.13170 D106 3.13659 0.00000 -0.00008 0.00001 -0.00007 3.13652 D107 0.00501 0.00004 0.00203 0.00075 0.00278 0.00780 D108 -1.07130 -0.00005 0.00300 -0.00086 0.00213 -1.06917 D109 1.06337 0.00008 0.00016 0.00186 0.00202 1.06540 D110 3.13766 0.00002 0.00157 0.00056 0.00213 3.13979 Item Value Threshold Converged? Maximum Force 0.001788 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.329177 0.001800 NO RMS Displacement 0.069116 0.001200 NO Predicted change in Energy=-5.902856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136842 -0.225977 -0.255244 2 8 0 0.319888 -0.426825 1.145436 3 6 0 1.706398 -0.456847 1.487058 4 8 0 2.357214 0.742446 1.107822 5 6 0 2.261549 1.017079 -0.291607 6 6 0 0.789154 1.092211 -0.671136 7 1 0 0.317395 1.915214 -0.117700 8 8 0 0.655871 1.282974 -2.077592 9 6 0 -0.694867 1.327896 -2.512697 10 6 0 -1.523182 0.104601 -2.076463 11 6 0 -1.344429 -0.198982 -0.580536 12 8 0 -1.967020 -1.461526 -0.351525 13 1 0 -1.821402 -1.685008 0.581708 14 1 0 -1.825929 0.587949 0.017602 15 8 0 -1.082161 -0.995456 -2.856235 16 1 0 -1.445849 -1.785107 -2.418731 17 1 0 -2.582379 0.327217 -2.268750 18 8 0 -1.372056 2.459717 -2.028818 19 6 0 -0.866105 3.690422 -2.530464 20 1 0 0.168038 3.864567 -2.210197 21 1 0 -0.902391 3.711492 -3.629947 22 1 0 -1.510960 4.477417 -2.133355 23 1 0 -0.623063 1.345093 -3.608256 24 1 0 2.753525 0.224389 -0.877404 25 1 0 2.786347 1.959870 -0.466093 26 6 0 1.823394 -0.625247 2.976752 27 6 0 2.167093 -1.859085 3.526532 28 6 0 2.240732 -2.043087 4.911577 29 6 0 1.964205 -0.965013 5.761103 30 6 0 1.617759 0.283604 5.215529 31 6 0 1.547449 0.447379 3.839674 32 1 0 1.289074 1.413245 3.417783 33 1 0 1.411829 1.104422 5.895563 34 8 0 2.005530 -1.020218 7.123820 35 6 0 2.355074 -2.250824 7.737289 36 1 0 1.639675 -3.045463 7.486024 37 1 0 3.364833 -2.573205 7.449700 38 1 0 2.327108 -2.066525 8.812617 39 1 0 2.514288 -3.013600 5.309130 40 1 0 2.385173 -2.698878 2.870131 41 1 0 2.173931 -1.302419 0.949564 42 1 0 0.609738 -1.046659 -0.817931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.426797 0.000000 3 C 2.356358 1.428291 0.000000 4 O 2.779541 2.349321 1.416222 0.000000 5 C 2.461888 2.814249 2.375773 1.429328 0.000000 6 C 1.528430 2.414045 2.810465 2.397048 1.522377 7 H 2.153187 2.660951 3.182962 2.652952 2.148633 8 O 2.422246 3.663905 4.103329 3.651521 2.416328 9 C 2.863975 4.182190 4.994939 4.771385 3.710828 10 C 2.486322 3.749660 4.841910 5.060039 4.282816 11 C 1.516808 2.408494 3.694453 4.176003 3.816459 12 O 2.441738 2.922575 4.228920 5.068154 4.901823 13 H 2.581468 2.546750 3.843619 4.861086 4.973373 14 H 2.142286 2.627985 3.965884 4.325637 4.121557 15 O 2.973755 4.278137 5.189447 5.528414 4.669905 16 H 3.101044 4.203100 5.191929 5.769610 5.110940 17 H 3.428468 4.544051 5.754516 5.997770 5.277181 18 O 3.554615 4.612016 5.508594 5.166720 4.278106 19 C 4.639042 5.645400 6.321242 5.684847 4.684171 20 H 4.533802 5.449713 5.891592 5.054640 4.021437 21 H 5.288884 6.436141 7.096800 6.471996 5.330562 22 H 5.325830 6.176897 6.914169 6.278377 5.440385 23 H 3.780000 5.160080 5.885201 5.611295 4.407804 24 H 2.727076 3.230874 2.674180 2.089633 1.101616 25 H 3.441259 3.791670 3.289622 2.035556 1.093030 26 C 3.667380 2.377734 1.503740 2.376646 3.683936 27 C 4.592471 3.336638 2.517532 3.557283 4.781153 28 C 5.867221 4.526120 3.811693 4.716070 6.036404 29 C 6.331024 4.929280 4.311862 4.972212 6.375923 30 C 5.690531 4.330685 3.802317 4.198878 5.592941 31 C 4.383102 3.087079 2.525410 2.864576 4.231073 32 H 4.183996 3.080380 2.720129 2.631884 3.855156 33 H 6.420902 5.108890 4.686069 4.893592 6.245856 34 O 7.653327 6.239758 5.672738 6.278765 7.694458 35 C 8.538217 7.135929 6.534870 7.273891 8.668974 36 H 8.374679 6.985855 6.533987 7.452823 8.796733 37 H 8.677302 7.322730 6.540832 7.226911 8.604371 38 H 9.508469 8.093406 7.525966 8.200920 9.612482 39 H 6.662234 5.370582 4.668823 5.637689 6.904962 40 H 4.575828 3.521676 2.720355 3.866422 4.880595 41 H 2.600004 2.059734 1.105658 2.059153 2.632158 42 H 1.101710 2.079187 2.619831 3.156437 2.695275 6 7 8 9 10 6 C 0.000000 7 H 1.098263 0.000000 8 O 1.425578 2.086977 0.000000 9 C 2.376807 2.665638 1.419799 0.000000 10 C 2.880489 3.240802 2.477264 1.540408 0.000000 11 C 2.495509 2.728681 2.904922 2.546868 1.536852 12 O 3.770971 4.083577 4.170269 3.750989 2.371742 13 H 4.012177 4.245612 4.692299 4.463409 3.218309 14 H 2.750872 2.524634 3.321480 2.868664 2.170343 15 O 3.554551 4.234423 2.969560 2.380333 1.418686 16 H 4.040828 4.700654 3.734531 3.203684 1.922010 17 H 3.808520 3.944292 3.381757 2.150249 1.099287 18 O 2.895549 2.608276 2.345121 1.404899 2.360441 19 C 3.598289 3.220787 2.883975 2.368790 3.673688 20 H 3.231169 2.863709 2.630625 2.696444 4.124979 21 H 4.298433 4.129210 3.276537 2.640614 3.975972 22 H 4.346059 3.737731 3.860406 3.275574 4.373203 23 H 3.268789 3.659710 1.995611 1.098044 2.166892 24 H 2.157409 3.061171 2.638409 3.972823 4.443232 25 H 2.187157 2.493812 2.755729 4.087399 4.960580 26 C 4.162499 4.277570 5.527278 6.347476 6.104689 27 C 5.313123 5.563015 6.600191 7.404050 6.990547 28 C 6.565353 6.682888 7.900819 8.666090 8.222671 29 C 6.854678 6.750408 8.258953 8.987984 8.644847 30 C 5.999437 5.726816 7.423852 8.134141 7.941706 31 C 4.619332 4.396405 6.042116 6.793814 6.674350 32 H 4.131857 3.700780 5.533269 6.254110 6.309364 33 H 6.596166 6.165590 8.010902 8.671040 8.553779 34 O 8.167207 7.994133 9.580827 10.279506 9.917774 35 C 9.183115 9.121889 10.569149 11.277038 10.811967 36 H 9.186022 9.174604 10.543528 11.160232 10.553091 37 H 9.274555 9.311193 10.629105 11.443300 11.036807 38 H 10.113579 9.982171 11.515590 12.203162 11.752046 39 H 7.456363 7.653106 8.745165 9.504117 8.976153 40 H 5.427725 5.873047 6.582218 7.394349 6.899531 41 H 3.206014 3.865092 4.260567 5.209205 4.980481 42 H 2.151395 3.057528 2.648785 3.195738 2.731053 11 12 13 14 15 11 C 0.000000 12 O 1.426213 0.000000 13 H 1.945916 0.970604 0.000000 14 H 1.099488 2.087226 2.341916 0.000000 15 O 2.425276 2.696993 3.583492 3.364417 0.000000 16 H 2.430029 2.156308 3.025508 3.422218 0.973256 17 H 2.158581 2.693329 3.571169 2.422313 2.084529 18 O 3.027700 4.306210 4.918893 2.810222 3.564672 19 C 4.377040 5.701085 6.284382 4.127862 4.702155 20 H 4.632039 6.031617 6.523066 4.435675 5.059663 21 H 4.978566 6.216237 6.906869 4.890200 4.773501 22 H 4.930283 6.217230 6.741174 4.455758 5.537036 23 H 3.474424 4.504400 5.307855 3.894482 2.500895 24 H 4.130448 5.040079 5.167665 4.680236 4.485118 25 H 4.662301 5.857779 5.967778 4.836240 5.423292 26 C 4.782374 5.113123 4.488191 4.852419 6.527101 27 C 5.652852 5.682277 4.960885 5.851905 7.214099 28 C 6.813032 6.763404 5.947850 6.885571 8.513405 29 C 7.193764 7.284591 6.455644 7.054404 9.140010 30 C 6.527006 6.847496 6.097176 6.242600 8.606912 31 C 5.321560 5.793234 5.148842 5.099773 7.337018 32 H 5.051848 5.751012 5.226619 4.684612 7.126563 33 H 7.157910 7.551610 6.817019 6.730546 9.339349 34 O 8.441194 8.476833 7.608323 8.231927 10.446816 35 C 9.331805 9.205020 8.304543 9.226754 11.207734 36 H 9.059621 8.771789 7.842160 8.999413 10.889135 37 H 9.607225 9.514389 8.651892 9.600677 11.334785 38 H 10.256667 10.138395 9.225158 10.081976 12.203787 39 H 7.582871 7.384719 6.550716 7.733623 9.147707 40 H 5.662730 5.554430 4.894904 6.055868 6.907628 41 H 3.992197 4.343457 4.030431 4.521164 5.018015 42 H 2.143287 2.651289 2.876964 3.050005 2.649496 16 17 18 19 20 16 H 0.000000 17 H 2.403353 0.000000 18 O 4.263333 2.463738 0.000000 19 C 5.507269 3.784870 1.422065 0.000000 20 H 5.879365 4.481190 2.092460 1.096517 0.000000 21 H 5.654643 4.016034 2.085938 1.100283 1.784641 22 H 6.269360 4.288406 2.025175 1.092197 1.789001 23 H 3.448202 2.582492 2.073162 2.592542 2.988002 24 H 4.903928 5.515278 4.831445 5.277093 4.659611 25 H 5.979058 5.893925 4.470377 4.538374 3.677677 26 C 6.414395 6.916163 6.692058 7.495855 7.057129 27 C 6.957369 7.805299 7.876519 8.756970 8.346644 28 C 8.209194 8.968715 9.027545 9.894925 9.482410 29 C 8.900040 9.317716 9.140147 9.921382 9.491716 30 C 8.482169 8.582394 8.133574 8.819093 8.370566 31 C 7.287762 7.374467 6.856546 7.544616 7.083847 32 H 7.195427 6.964500 6.151600 6.723985 6.240181 33 H 9.254361 9.122157 8.507800 9.103533 8.652674 34 O 10.176314 10.539681 10.358032 11.119426 10.693988 35 C 10.853970 11.451880 11.465494 12.292321 11.879967 36 H 10.450510 11.151517 11.397796 12.328063 11.997122 37 H 11.006802 11.757128 11.730760 12.519487 12.040682 38 H 11.851480 12.354342 12.316956 13.115050 12.702042 39 H 8.769933 9.724266 9.945168 10.854963 10.457263 40 H 6.594223 7.761567 8.045345 8.975544 8.590939 41 H 4.968019 5.969568 5.966444 6.803005 6.380081 42 H 2.708008 3.765903 4.205761 5.248887 5.123830 21 22 23 24 25 21 H 0.000000 22 H 1.787955 0.000000 23 H 2.382927 3.574234 0.000000 24 H 5.753443 6.152357 4.484961 0.000000 25 H 5.165747 5.252109 4.677095 1.783858 0.000000 26 C 8.359766 7.954137 7.295870 4.054817 4.411722 27 C 9.574354 9.258167 8.304030 4.907078 5.559582 28 C 10.768103 10.306466 9.605656 6.238325 6.726121 29 C 10.875610 10.198984 9.990767 6.790248 6.928840 30 C 9.815499 9.021255 9.165545 6.198169 6.037905 31 C 8.511839 7.827653 7.809524 4.873927 4.728862 32 H 7.730133 6.931412 7.281904 4.691122 4.198228 33 H 10.143361 9.186039 9.722205 6.960437 6.564432 34 O 12.103248 11.326296 11.299630 8.131920 8.191300 35 C 13.242898 12.555679 12.268712 8.972088 9.231003 36 H 13.254560 12.611609 12.144135 9.048730 9.465960 37 H 13.433734 12.857666 12.390914 8.805730 9.140197 38 H 14.093706 13.317967 13.214413 9.966274 10.125079 39 H 11.696481 11.300821 10.409656 6.986774 7.626443 40 H 9.703192 9.576739 8.208086 4.767094 5.744151 41 H 7.454863 7.515937 5.967094 2.450486 3.608555 42 H 5.730093 6.061610 3.876362 2.492974 3.728355 26 27 28 29 30 26 C 0.000000 27 C 1.393824 0.000000 28 C 2.434747 1.399153 0.000000 29 C 2.808537 2.415334 1.400145 0.000000 30 C 2.424957 2.783091 2.427751 1.405959 0.000000 31 C 1.404033 2.408692 2.798578 2.420831 1.387350 32 H 2.153011 3.389822 3.883724 3.406327 2.148491 33 H 3.417689 3.868476 3.400312 2.146103 1.085631 34 O 4.169814 3.697335 2.448592 1.364461 2.343479 35 C 5.058448 4.233116 2.835644 2.389854 3.650512 36 H 5.121009 4.166922 2.827332 2.721938 4.029680 37 H 5.116428 4.163628 2.826074 2.720184 4.025562 38 H 6.032274 5.292573 3.902066 3.264470 4.354920 39 H 3.409040 2.152000 1.083871 2.168774 3.418199 40 H 2.151025 1.087967 2.149052 3.397237 3.871048 41 H 2.165855 2.636415 4.031203 4.827912 4.585112 42 H 4.006266 4.686123 6.039890 6.717509 6.260059 31 32 33 34 35 31 C 0.000000 32 H 1.085195 0.000000 33 H 2.162585 2.499967 0.000000 34 O 3.626196 4.491076 2.524914 0.000000 35 C 4.808738 5.763670 3.941997 1.418773 0.000000 36 H 5.050180 6.045956 4.450059 2.089655 1.098353 37 H 5.045701 6.037956 4.444604 2.089419 1.098293 38 H 5.626521 6.503119 4.404753 2.012512 1.091366 39 H 3.882326 4.967424 4.303188 2.743266 2.550124 40 H 3.397165 4.290794 4.956382 4.588671 4.887830 41 H 3.436133 3.774905 5.553070 6.182996 6.856055 42 H 4.980435 4.945088 7.095174 8.063520 8.814080 36 37 38 39 40 36 H 0.000000 37 H 1.788998 0.000000 38 H 1.786261 1.786376 0.000000 39 H 2.346238 2.345083 3.634062 0.000000 40 H 4.688534 4.684867 5.976318 2.462607 0.000000 41 H 6.785937 6.729406 7.901577 4.695721 2.383967 42 H 8.603003 8.847294 9.835494 6.710965 4.414046 41 42 41 H 0.000000 42 H 2.374058 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 -1.414128 0.581544 0.315431 2 8 0 -0.033105 0.543023 -0.041001 3 6 0 0.735402 -0.154111 0.940537 4 8 0 0.270211 -1.480545 1.113330 5 6 0 -1.101807 -1.549424 1.508043 6 6 0 -1.945110 -0.844935 0.454398 7 1 0 -1.828314 -1.365377 -0.505644 8 8 0 -3.312333 -0.822130 0.857457 9 6 0 -4.157801 -0.147724 -0.062428 10 6 0 -3.692223 1.283318 -0.391386 11 6 0 -2.197896 1.327301 -0.747705 12 8 0 -1.841585 2.706975 -0.807914 13 1 0 -0.888735 2.746723 -0.988385 14 1 0 -2.033827 0.838982 -1.719044 15 8 0 -3.946225 2.077230 0.756593 16 1 0 -3.449154 2.902070 0.615928 17 1 0 -4.272953 1.637955 -1.254761 18 8 0 -4.256880 -0.825492 -1.289032 19 6 0 -4.888594 -2.096020 -1.194351 20 1 0 -4.311073 -2.790925 -0.573122 21 1 0 -5.899575 -2.001838 -0.770474 22 1 0 -4.959350 -2.485439 -2.212311 23 1 0 -5.128957 -0.104624 0.448159 24 1 0 -1.249710 -1.062442 2.485044 25 1 0 -1.351516 -2.609347 1.602507 26 6 0 2.166282 -0.195165 0.479957 27 6 0 3.119038 0.648819 1.048017 28 6 0 4.445609 0.651866 0.603237 29 6 0 4.822325 -0.211386 -0.432759 30 6 0 3.868351 -1.067089 -1.011057 31 6 0 2.556809 -1.055161 -0.558889 32 1 0 1.822120 -1.721913 -0.998573 33 1 0 4.186693 -1.729499 -1.810098 34 8 0 6.082276 -0.301227 -0.948709 35 6 0 7.093572 0.531592 -0.404088 36 1 0 6.855260 1.595705 -0.535426 37 1 0 7.252503 0.328751 0.663547 38 1 0 8.004523 0.294687 -0.956467 39 1 0 5.164550 1.317110 1.067296 40 1 0 2.831297 1.319474 1.854924 41 1 0 0.637928 0.386524 1.900063 42 1 0 -1.539558 1.100209 1.279288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6980568 0.1167981 0.1104013 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 1916.3659169817 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= 4.27D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Initial guess from the checkpoint file: "/scratch/webmo-13362/537418/Gau-20642.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008523 0.000419 -0.000487 Ang= 0.98 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) = -1110.14271383 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.000722597 -0.000004803 -0.000329980 2 8 -0.000293355 -0.000118612 0.000796065 3 6 0.000687387 0.000370180 0.000062335 4 8 -0.000659699 0.000172015 -0.000041405 5 6 0.001257577 -0.000402320 0.000475669 6 6 -0.000803132 -0.000051308 -0.000876195 7 1 0.000081050 0.000089452 -0.000340694 8 8 0.000659191 -0.000501571 0.000392923 9 6 -0.000688696 -0.000322742 0.000389162 10 6 0.001493290 -0.000029111 0.000149836 11 6 -0.000957648 -0.000115060 0.000343360 12 8 -0.001661689 0.000747068 0.000506167 13 1 0.001696203 -0.000526611 -0.000200809 14 1 -0.000336043 -0.000020335 -0.000622950 15 8 -0.000595045 -0.000303303 -0.000059661 16 1 0.000208118 0.000277684 0.000131106 17 1 0.000096019 0.000069867 -0.000635846 18 8 -0.000191214 0.000422951 -0.000290513 19 6 0.000104079 -0.000083325 0.000002960 20 1 -0.000178973 0.000000159 -0.000002200 21 1 -0.000129635 0.000055808 0.000114353 22 1 0.000098600 0.000152711 -0.000007007 23 1 -0.000087351 0.000048398 0.000130815 24 1 0.000322176 0.000393973 -0.000239693 25 1 -0.000190643 -0.000030626 0.000215138 26 6 0.000166688 -0.001020000 0.000890704 27 6 -0.000001535 0.000709813 0.000322211 28 6 -0.000263409 0.001290667 -0.000218775 29 6 -0.000022530 -0.000078513 -0.000594128 30 6 0.000309760 -0.000934880 -0.000685860 31 6 0.000179475 -0.000659476 0.000280806 32 1 -0.000098004 -0.000088152 0.000132058 33 1 -0.000012075 0.000011126 -0.000169305 34 8 0.000026507 -0.000079990 -0.000098157 35 6 -0.000017931 -0.000040068 -0.000334336 36 1 -0.000002800 0.000149374 0.000102570 37 1 -0.000057495 0.000123684 0.000119665 38 1 0.000041966 -0.000130843 0.000090618 39 1 -0.000014116 0.000002896 -0.000160246 40 1 -0.000052888 0.000060749 0.000182090 41 1 -0.000423502 0.000134102 0.000019399 42 1 -0.000411269 0.000258970 0.000057747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696203 RMS 0.000465821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001199517 RMS 0.000286326 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 4 5 DE= -7.55D-04 DEPred=-5.90D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 2.1405D+00 1.1659D+00 Trust test= 1.28D+00 RLast= 3.89D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00355 0.00534 0.00593 0.00702 0.01158 Eigenvalues --- 0.01357 0.01469 0.01476 0.01490 0.01559 Eigenvalues --- 0.01874 0.02019 0.02401 0.02649 0.02790 Eigenvalues --- 0.02801 0.02812 0.02826 0.02835 0.02840 Eigenvalues --- 0.02846 0.02858 0.03168 0.03955 0.04406 Eigenvalues --- 0.04828 0.04930 0.05044 0.05322 0.05460 Eigenvalues --- 0.05834 0.06130 0.06376 0.06524 0.06807 Eigenvalues --- 0.06899 0.07171 0.07234 0.07331 0.08985 Eigenvalues --- 0.09836 0.10041 0.10101 0.10391 0.10594 Eigenvalues --- 0.10664 0.11238 0.11423 0.12163 0.14318 Eigenvalues --- 0.15104 0.15893 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16045 0.16075 0.16617 0.18070 Eigenvalues --- 0.18734 0.19813 0.20237 0.21185 0.22009 Eigenvalues --- 0.22883 0.23110 0.23891 0.24944 0.24997 Eigenvalues --- 0.25048 0.25102 0.27186 0.27901 0.28238 Eigenvalues --- 0.28967 0.30371 0.30961 0.31608 0.31656 Eigenvalues --- 0.31678 0.31744 0.31773 0.31807 0.31890 Eigenvalues --- 0.31972 0.32007 0.32025 0.32044 0.32062 Eigenvalues --- 0.32501 0.33240 0.33282 0.33329 0.33438 Eigenvalues --- 0.37164 0.37341 0.38094 0.38160 0.40109 Eigenvalues --- 0.41673 0.42605 0.42977 0.43182 0.43953 Eigenvalues --- 0.44449 0.49909 0.50264 0.50389 0.55441 Eigenvalues --- 0.56265 0.56519 0.57605 0.58945 0.59499 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-6.18919104D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.11648 -1.50584 0.38935 Iteration 1 RMS(Cart)= 0.04620601 RMS(Int)= 0.00203391 Iteration 2 RMS(Cart)= 0.00223702 RMS(Int)= 0.00009736 Iteration 3 RMS(Cart)= 0.00001751 RMS(Int)= 0.00009653 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69626 0.00072 -0.00127 0.00423 0.00299 2.69924 R2 2.88831 0.00000 0.00033 0.00072 0.00128 2.88960 R3 2.86635 0.00056 -0.00684 0.00565 -0.00121 2.86515 R4 2.08193 -0.00040 0.00022 -0.00074 -0.00052 2.08141 R5 2.69908 0.00037 -0.00254 0.00257 -0.00000 2.69908 R6 2.67627 0.00006 -0.00049 -0.00048 -0.00103 2.67524 R7 2.84166 -0.00005 -0.00170 0.00342 0.00172 2.84338 R8 2.08939 -0.00029 0.00038 -0.00113 -0.00075 2.08864 R9 2.70104 -0.00005 0.00029 0.00142 0.00167 2.70271 R10 2.87688 0.00085 0.00235 0.00201 0.00439 2.88127 R11 2.08175 -0.00001 0.00103 -0.00061 0.00042 2.08217 R12 2.06553 -0.00015 -0.00070 0.00032 -0.00039 2.06514 R13 2.07542 -0.00014 0.00026 -0.00012 0.00014 2.07555 R14 2.69395 -0.00057 -0.00716 0.00233 -0.00480 2.68915 R15 2.68303 0.00054 -0.00053 0.00354 0.00303 2.68606 R16 2.91095 -0.00032 -0.00146 0.00257 0.00096 2.91191 R17 2.65487 0.00052 -0.00144 0.00267 0.00123 2.65610 R18 2.07500 -0.00014 0.00079 -0.00088 -0.00009 2.07491 R19 2.90423 0.00014 -0.00446 0.00416 -0.00034 2.90389 R20 2.68093 -0.00014 -0.00327 0.00083 -0.00244 2.67848 R21 2.07735 0.00003 -0.00047 0.00094 0.00047 2.07782 R22 2.69515 -0.00016 -0.00034 -0.00010 -0.00044 2.69472 R23 2.07773 -0.00021 0.00160 -0.00161 -0.00001 2.07773 R24 1.83418 0.00018 0.00160 0.00076 0.00235 1.83653 R25 1.83919 -0.00024 -0.00021 0.00029 0.00008 1.83926 R26 2.68731 0.00003 -0.00014 0.00066 0.00052 2.68783 R27 2.07212 -0.00017 -0.00046 -0.00005 -0.00051 2.07161 R28 2.07923 -0.00011 0.00004 -0.00024 -0.00020 2.07903 R29 2.06395 0.00005 -0.00037 0.00056 0.00019 2.06415 R30 2.63394 -0.00112 -0.00134 -0.00112 -0.00247 2.63148 R31 2.65324 -0.00096 0.00153 -0.00152 0.00001 2.65324 R32 2.64402 -0.00094 0.00069 -0.00107 -0.00038 2.64364 R33 2.05596 -0.00017 0.00012 -0.00033 -0.00022 2.05574 R34 2.64589 -0.00114 -0.00014 -0.00218 -0.00231 2.64358 R35 2.04822 -0.00006 -0.00040 0.00048 0.00008 2.04830 R36 2.65688 -0.00098 0.00166 -0.00171 -0.00005 2.65683 R37 2.57846 -0.00012 -0.00033 -0.00021 -0.00054 2.57792 R38 2.62171 -0.00103 -0.00187 -0.00073 -0.00261 2.61911 R39 2.05155 -0.00010 0.00005 -0.00009 -0.00003 2.05151 R40 2.05072 -0.00011 -0.00020 0.00002 -0.00017 2.05055 R41 2.68109 -0.00011 0.00047 -0.00043 0.00004 2.68113 R42 2.07559 -0.00013 -0.00034 0.00009 -0.00025 2.07534 R43 2.07547 -0.00012 -0.00027 0.00006 -0.00021 2.07526 R44 2.06238 0.00007 -0.00049 0.00073 0.00023 2.06262 A1 1.91110 0.00009 -0.00048 0.00822 0.00795 1.91905 A2 1.91593 -0.00006 -0.00537 0.00491 -0.00062 1.91531 A3 1.91927 -0.00009 -0.00258 -0.00210 -0.00471 1.91456 A4 1.92099 0.00005 0.00657 -0.00517 0.00133 1.92232 A5 1.89682 0.00009 0.00019 -0.00302 -0.00272 1.89411 A6 1.89960 -0.00007 0.00173 -0.00303 -0.00136 1.89824 A7 1.94153 -0.00022 0.00146 -0.00020 0.00177 1.94331 A8 1.94363 -0.00002 0.00147 -0.00417 -0.00236 1.94127 A9 1.89107 0.00014 -0.00769 0.00981 0.00196 1.89304 A10 1.88629 -0.00005 0.00425 -0.00467 -0.00051 1.88578 A11 1.90113 0.00020 -0.00326 0.00708 0.00365 1.90478 A12 1.89983 0.00004 0.00581 -0.00704 -0.00128 1.89855 A13 1.94233 -0.00033 -0.00050 -0.00111 -0.00155 1.94078 A14 1.97592 0.00012 -0.00148 0.00355 0.00252 1.97844 A15 1.89473 -0.00009 -0.00363 0.00382 0.00061 1.89534 A16 1.93102 -0.00002 -0.00194 0.00278 0.00076 1.93179 A17 1.86491 0.00009 -0.00272 0.00135 -0.00151 1.86340 A18 1.91227 0.00025 -0.00075 0.00235 0.00166 1.91393 A19 1.96276 -0.00011 0.01074 -0.00932 0.00120 1.96396 A20 1.89795 -0.00014 -0.00185 -0.00092 -0.00276 1.89519 A21 1.87798 0.00008 -0.00655 0.00601 -0.00016 1.87782 A22 1.90270 -0.00005 -0.00387 0.00153 -0.00231 1.90039 A23 1.92193 0.00002 0.00321 -0.00349 -0.00023 1.92170 A24 1.90371 -0.00015 -0.00263 -0.00162 -0.00431 1.89940 A25 1.92089 0.00009 0.00537 -0.00118 0.00395 1.92484 A26 1.93556 0.00001 0.00380 -0.00100 0.00286 1.93841 A27 1.97744 0.00010 0.00166 0.00160 0.00329 1.98073 A28 1.98194 -0.00014 0.00322 0.00089 0.00409 1.98603 A29 1.95899 0.00023 -0.00761 0.00920 0.00161 1.96059 A30 1.81733 -0.00008 0.00200 -0.00451 -0.00251 1.81482 A31 1.85776 0.00013 -0.00366 0.00394 0.00023 1.85800 A32 1.90726 -0.00003 -0.00017 -0.00101 -0.00113 1.90613 A33 1.94180 -0.00013 0.00680 -0.00932 -0.00251 1.93928 A34 1.94978 0.00013 -0.00659 0.00314 -0.00352 1.94626 A35 1.86812 0.00029 0.00112 0.00564 0.00676 1.87488 A36 1.88363 -0.00029 -0.00148 -0.00298 -0.00439 1.87924 A37 1.92376 -0.00020 0.00154 -0.00099 0.00057 1.92433 A38 1.89899 0.00025 -0.00065 0.00461 0.00393 1.90292 A39 1.93951 -0.00018 0.00609 -0.00967 -0.00357 1.93594 A40 1.90271 -0.00033 -0.00729 -0.00001 -0.00734 1.89537 A41 1.95640 -0.00038 0.00169 -0.00580 -0.00399 1.95240 A42 1.90048 0.00025 0.00080 0.00280 0.00358 1.90406 A43 1.85500 0.00053 0.00208 0.00613 0.00816 1.86316 A44 1.91475 -0.00001 0.00078 -0.00056 0.00030 1.91505 A45 1.93378 -0.00007 0.00170 -0.00248 -0.00080 1.93298 A46 1.86787 -0.00069 -0.01214 0.00078 -0.01136 1.85652 A47 1.83991 -0.00030 -0.00340 -0.00021 -0.00360 1.83631 A48 1.98692 0.00032 -0.00133 0.00329 0.00197 1.98889 A49 1.94976 -0.00002 0.00026 -0.00085 -0.00059 1.94917 A50 1.93622 -0.00001 -0.00085 0.00079 -0.00006 1.93615 A51 1.86009 0.00021 -0.00021 0.00115 0.00095 1.86104 A52 1.89645 0.00007 0.00096 0.00004 0.00100 1.89745 A53 1.91368 -0.00014 -0.00026 -0.00039 -0.00065 1.91302 A54 1.90716 -0.00011 0.00007 -0.00074 -0.00068 1.90648 A55 2.10491 0.00021 0.00133 0.00139 0.00273 2.10763 A56 2.10368 -0.00012 -0.00330 0.00048 -0.00281 2.10086 A57 2.07409 -0.00008 0.00186 -0.00174 0.00012 2.07421 A58 2.11748 -0.00003 -0.00113 0.00103 -0.00010 2.11738 A59 2.08834 0.00012 0.00037 0.00020 0.00057 2.08891 A60 2.07737 -0.00009 0.00075 -0.00122 -0.00047 2.07690 A61 2.08170 0.00022 -0.00004 0.00045 0.00041 2.08212 A62 2.08763 -0.00026 -0.00036 -0.00033 -0.00069 2.08694 A63 2.11384 0.00004 0.00039 -0.00012 0.00028 2.11412 A64 2.09097 -0.00028 0.00037 -0.00104 -0.00067 2.09030 A65 2.17588 0.00009 0.00132 -0.00086 0.00046 2.17634 A66 2.01633 0.00018 -0.00169 0.00190 0.00021 2.01654 A67 2.09688 0.00017 -0.00000 0.00063 0.00063 2.09751 A68 2.06591 0.00006 -0.00146 0.00059 -0.00087 2.06504 A69 2.12039 -0.00023 0.00147 -0.00122 0.00024 2.12063 A70 2.10524 -0.00000 -0.00106 0.00067 -0.00039 2.10485 A71 2.08038 0.00010 -0.00075 0.00054 -0.00021 2.08017 A72 2.09750 -0.00010 0.00179 -0.00118 0.00060 2.09810 A73 2.06507 -0.00014 0.00066 -0.00165 -0.00099 2.06409 A74 1.94781 -0.00006 0.00036 -0.00094 -0.00058 1.94723 A75 1.94753 -0.00004 0.00039 -0.00080 -0.00041 1.94712 A76 1.84757 0.00019 -0.00064 0.00153 0.00089 1.84846 A77 1.90347 0.00013 0.00062 0.00036 0.00098 1.90445 A78 1.90804 -0.00011 -0.00044 0.00003 -0.00041 1.90763 A79 1.90830 -0.00012 -0.00035 -0.00015 -0.00050 1.90780 D1 -1.03041 0.00004 0.00096 0.00852 0.00917 -1.02124 D2 -3.14112 -0.00004 -0.00350 0.00663 0.00287 -3.13825 D3 1.05263 0.00015 -0.00065 0.00860 0.00783 1.06046 D4 1.01158 -0.00025 0.00828 -0.02168 -0.01329 0.99828 D5 -1.05075 -0.00009 0.01703 -0.02395 -0.00683 -1.05758 D6 3.10530 -0.00008 0.01262 -0.02149 -0.00873 3.09656 D7 3.11922 -0.00024 0.00546 -0.01363 -0.00813 3.11109 D8 1.05689 -0.00008 0.01421 -0.01590 -0.00166 1.05523 D9 -1.07025 -0.00007 0.00980 -0.01344 -0.00356 -1.07381 D10 -1.08523 -0.00024 0.01156 -0.02220 -0.01064 -1.09588 D11 3.13563 -0.00009 0.02031 -0.02447 -0.00418 3.13144 D12 1.00849 -0.00008 0.01590 -0.02201 -0.00608 1.00240 D13 3.08105 0.00014 0.00967 0.01657 0.02643 3.10747 D14 -1.15337 0.00036 0.00868 0.02066 0.02946 -1.12390 D15 0.99252 0.00020 0.01256 0.01559 0.02828 1.02080 D16 0.97631 0.00004 0.00952 0.00654 0.01612 0.99243 D17 3.02509 0.00026 0.00853 0.01063 0.01915 3.04424 D18 -1.11222 0.00010 0.01241 0.00556 0.01797 -1.09424 D19 -1.10073 -0.00005 0.00429 0.01512 0.01947 -1.08126 D20 0.94804 0.00016 0.00331 0.01921 0.02250 0.97055 D21 3.09393 0.00000 0.00718 0.01414 0.02132 3.11525 D22 1.01892 0.00018 -0.00797 0.00413 -0.00376 1.01516 D23 3.10948 0.00051 -0.01607 0.01661 0.00057 3.11005 D24 -1.06700 0.00017 -0.01865 0.01823 -0.00045 -1.06746 D25 -1.02165 -0.00048 0.00338 -0.00911 -0.00580 -1.02744 D26 -3.10625 -0.00077 0.01412 -0.02323 -0.00912 -3.11537 D27 1.05621 -0.00052 0.01313 -0.02190 -0.00867 1.04754 D28 1.80810 0.00004 0.03489 0.02338 0.05812 1.86622 D29 -1.29862 -0.00002 0.03779 0.01923 0.05688 -1.24174 D30 -2.35809 0.00022 0.03003 0.02846 0.05863 -2.29946 D31 0.81838 0.00016 0.03293 0.02431 0.05739 0.87576 D32 -0.26345 0.00020 0.03481 0.02362 0.05844 -0.20501 D33 2.91302 0.00014 0.03772 0.01948 0.05719 2.97021 D34 1.01274 0.00004 0.00750 -0.00399 0.00382 1.01656 D35 -1.08621 -0.00020 0.01181 -0.01099 0.00093 -1.08529 D36 3.13361 -0.00008 0.01675 -0.01220 0.00471 3.13832 D37 -0.98469 0.00026 -0.01242 0.02158 0.00906 -0.97563 D38 1.07698 0.00016 -0.02199 0.02589 0.00389 1.08087 D39 -3.07907 0.00014 -0.01556 0.02286 0.00714 -3.07192 D40 1.12587 0.00034 -0.01740 0.02875 0.01137 1.13725 D41 -3.09564 0.00024 -0.02697 0.03306 0.00620 -3.08943 D42 -0.96850 0.00021 -0.02054 0.03003 0.00946 -0.95905 D43 -3.04442 0.00027 -0.01319 0.02303 0.00982 -3.03460 D44 -0.98274 0.00017 -0.02276 0.02734 0.00465 -0.97810 D45 1.14439 0.00014 -0.01633 0.02431 0.00790 1.15229 D46 1.04695 -0.00003 -0.02272 0.00798 -0.01475 1.03219 D47 3.11449 0.00014 -0.02554 0.01249 -0.01265 3.10184 D48 -1.06058 0.00001 -0.02279 0.00902 -0.01357 -1.07415 D49 -0.94454 -0.00005 0.00448 0.00762 0.01221 -0.93233 D50 1.16364 0.00019 -0.00366 0.02037 0.01676 1.18041 D51 -3.01726 0.00011 0.00174 0.01124 0.01303 -3.00423 D52 0.84842 0.00020 0.01637 -0.01489 0.00145 0.84987 D53 -1.25893 0.00019 0.01768 -0.01918 -0.00151 -1.26044 D54 2.93529 0.00040 0.01063 -0.00925 0.00139 2.93667 D55 -1.31579 -0.00009 0.02658 -0.03001 -0.00344 -1.31923 D56 2.86004 -0.00011 0.02789 -0.03430 -0.00640 2.85364 D57 0.77108 0.00010 0.02084 -0.02437 -0.00350 0.76757 D58 2.86875 0.00001 0.02066 -0.02063 0.00003 2.86878 D59 0.76139 -0.00001 0.02198 -0.02492 -0.00293 0.75846 D60 -1.32757 0.00020 0.01493 -0.01499 -0.00003 -1.32760 D61 1.13680 -0.00002 -0.00215 0.00300 0.00084 1.13764 D62 -2.96801 0.00005 -0.00561 0.01281 0.00720 -2.96082 D63 -0.89181 0.00002 -0.00426 0.00884 0.00459 -0.88723 D64 -0.86336 -0.00023 -0.01902 0.00597 -0.01303 -0.87639 D65 -2.97532 0.00010 -0.01833 0.00934 -0.00893 -2.98425 D66 1.21630 -0.00013 -0.02199 0.00905 -0.01291 1.20339 D67 1.21124 0.00009 -0.02084 0.01439 -0.00646 1.20479 D68 -0.90072 0.00041 -0.02014 0.01776 -0.00235 -0.90307 D69 -2.99228 0.00019 -0.02380 0.01747 -0.00633 -2.99861 D70 -2.94115 -0.00011 -0.01274 0.00476 -0.00797 -2.94911 D71 1.23008 0.00021 -0.01205 0.00813 -0.00387 1.22621 D72 -0.86148 -0.00001 -0.01571 0.00784 -0.00784 -0.86933 D73 2.89878 0.00003 -0.02354 0.00152 -0.02206 2.87672 D74 0.77496 -0.00019 -0.01712 -0.00522 -0.02232 0.75265 D75 -1.33171 -0.00024 -0.02131 -0.00399 -0.02529 -1.35701 D76 1.01574 -0.00092 -0.14780 -0.04437 -0.19213 0.82360 D77 3.09283 -0.00120 -0.15437 -0.04378 -0.19820 2.89462 D78 -1.11121 -0.00093 -0.15126 -0.04214 -0.19338 -1.30459 D79 -1.11296 0.00006 0.01641 0.00483 0.02124 -1.09172 D80 1.00593 0.00013 0.01723 0.00484 0.02207 1.02800 D81 3.08033 0.00011 0.01671 0.00507 0.02179 3.10212 D82 -3.10745 -0.00007 0.00332 -0.00371 -0.00040 -3.10784 D83 0.03603 -0.00006 0.00541 -0.00443 0.00098 0.03701 D84 -0.00015 -0.00001 0.00036 0.00041 0.00077 0.00062 D85 -3.13985 -0.00001 0.00245 -0.00031 0.00214 -3.13771 D86 3.10934 0.00007 -0.00333 0.00347 0.00014 3.10948 D87 -0.04500 0.00011 -0.00539 0.00600 0.00060 -0.04439 D88 0.00201 0.00001 -0.00048 -0.00066 -0.00113 0.00088 D89 3.13086 0.00004 -0.00254 0.00187 -0.00067 3.13019 D90 -0.00074 0.00001 0.00061 0.00001 0.00062 -0.00012 D91 -3.13769 -0.00000 0.00101 -0.00074 0.00027 -3.13742 D92 3.13897 0.00001 -0.00147 0.00073 -0.00074 3.13824 D93 0.00202 -0.00001 -0.00107 -0.00002 -0.00109 0.00093 D94 -0.00020 -0.00001 -0.00146 -0.00019 -0.00166 -0.00186 D95 -3.13913 -0.00002 -0.00147 -0.00031 -0.00178 -3.14091 D96 3.13667 0.00001 -0.00187 0.00057 -0.00130 3.13537 D97 -0.00225 -0.00000 -0.00187 0.00045 -0.00142 -0.00367 D98 0.00205 0.00001 0.00136 -0.00005 0.00131 0.00336 D99 -3.13751 -0.00001 0.00103 -0.00061 0.00042 -3.13709 D100 3.14121 0.00002 0.00137 0.00005 0.00142 -3.14056 D101 0.00165 -0.00000 0.00103 -0.00051 0.00052 0.00218 D102 0.00256 -0.00001 -0.00100 -0.00043 -0.00144 0.00112 D103 -3.13647 -0.00002 -0.00101 -0.00054 -0.00155 -3.13802 D104 -0.00297 -0.00001 -0.00038 0.00048 0.00010 -0.00287 D105 -3.13170 -0.00004 0.00173 -0.00208 -0.00036 -3.13206 D106 3.13652 0.00001 -0.00004 0.00106 0.00102 3.13754 D107 0.00780 -0.00002 0.00206 -0.00151 0.00056 0.00835 D108 -1.06917 -0.00004 0.00084 0.00082 0.00166 -1.06750 D109 1.06540 0.00005 0.00218 0.00004 0.00222 1.06762 D110 3.13979 0.00000 0.00157 0.00036 0.00193 -3.14147 Item Value Threshold Converged? Maximum Force 0.001200 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.212491 0.001800 NO RMS Displacement 0.045857 0.001200 NO Predicted change in Energy=-3.300286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116739 -0.203477 -0.244989 2 8 0 0.301141 -0.411630 1.156058 3 6 0 1.687448 -0.459357 1.496479 4 8 0 2.350101 0.732230 1.115490 5 6 0 2.263122 1.006284 -0.285525 6 6 0 0.791241 1.100704 -0.671998 7 1 0 0.333274 1.934232 -0.122598 8 8 0 0.660814 1.281518 -2.077460 9 6 0 -0.689208 1.326944 -2.519913 10 6 0 -1.532581 0.119255 -2.067542 11 6 0 -1.364505 -0.154202 -0.564770 12 8 0 -2.006822 -1.399333 -0.299248 13 1 0 -1.708956 -1.678624 0.582662 14 1 0 -1.830706 0.655912 0.014229 15 8 0 -1.105682 -1.002668 -2.821231 16 1 0 -1.467126 -1.776456 -2.354417 17 1 0 -2.587113 0.352546 -2.273743 18 8 0 -1.361721 2.474639 -2.065941 19 6 0 -0.847714 3.691588 -2.593090 20 1 0 0.192623 3.856954 -2.289591 21 1 0 -0.899986 3.697060 -3.692010 22 1 0 -1.476373 4.493196 -2.198967 23 1 0 -0.609772 1.322301 -3.615023 24 1 0 2.749155 0.208022 -0.869129 25 1 0 2.802051 1.941222 -0.457891 26 6 0 1.806556 -0.635325 2.986049 27 6 0 2.203943 -1.854212 3.529654 28 6 0 2.280094 -2.042817 4.913740 29 6 0 1.950366 -0.985139 5.767893 30 6 0 1.550436 0.249680 5.227587 31 6 0 1.478822 0.418658 3.853821 32 1 0 1.178755 1.374129 3.436111 33 1 0 1.304023 1.055636 5.911891 34 8 0 1.986417 -1.047020 7.130187 35 6 0 2.386605 -2.265456 7.737013 36 1 0 1.708967 -3.088856 7.474504 37 1 0 3.411835 -2.539415 7.454426 38 1 0 2.343184 -2.091852 8.813732 39 1 0 2.596638 -3.002287 5.306270 40 1 0 2.464492 -2.678996 2.869906 41 1 0 2.143720 -1.308626 0.955959 42 1 0 0.573015 -1.033706 -0.806853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428379 0.000000 3 C 2.359091 1.428289 0.000000 4 O 2.777473 2.346976 1.415677 0.000000 5 C 2.464168 2.817447 2.378033 1.430214 0.000000 6 C 1.529109 2.422631 2.817671 2.400194 1.524700 7 H 2.152130 2.671902 3.191311 2.654291 2.147544 8 O 2.420574 3.667664 4.105809 3.653812 2.419541 9 C 2.857799 4.185235 4.997076 4.775692 3.716391 10 C 2.479136 3.746462 4.837936 5.057930 4.285997 11 C 1.516170 2.408712 3.695440 4.172209 3.818950 12 O 2.437730 2.901753 4.213766 5.052507 4.900980 13 H 2.488821 2.444289 3.722531 4.751007 4.872359 14 H 2.144361 2.643519 3.977222 4.324090 4.119714 15 O 2.961426 4.259965 5.171013 5.518159 4.670603 16 H 3.071250 4.160884 5.149319 5.736286 5.093005 17 H 3.425758 4.548573 5.757224 6.000595 5.282534 18 O 3.560058 4.634322 5.531419 5.189905 4.297143 19 C 4.649223 5.675595 6.354681 5.721660 4.713069 20 H 4.546785 5.486810 5.932906 5.100313 4.053341 21 H 5.303760 6.467442 7.133795 6.516544 5.371189 22 H 5.330550 6.202666 6.942180 6.306535 5.459271 23 H 3.770006 5.157470 5.880389 5.611309 4.408962 24 H 2.736512 3.236993 2.677446 2.091112 1.101837 25 H 3.443249 3.794114 3.290089 2.035055 1.092825 26 C 3.671727 2.380164 1.504650 2.380051 3.688703 27 C 4.618363 3.366846 2.519164 3.541078 4.768807 28 C 5.888613 4.549417 3.812643 4.704518 6.027408 29 C 6.334662 4.931316 4.311677 4.975340 6.380239 30 C 5.675379 4.309921 3.800352 4.216831 5.610238 31 C 4.363779 3.058469 2.524182 2.890659 4.253776 32 H 4.143333 3.026182 2.717096 2.677567 3.893807 33 H 6.395481 5.077065 4.683810 4.919790 6.271385 34 O 7.655095 6.239719 5.672160 6.282880 7.699701 35 C 8.550814 7.148063 6.534148 7.268565 8.664909 36 H 8.393520 7.005160 6.530813 7.446396 8.791775 37 H 8.694554 7.339845 6.541964 7.212008 8.590597 38 H 9.517534 8.101423 7.525771 8.199904 9.612561 39 H 6.693259 5.404172 4.669864 5.618722 6.888254 40 H 4.619817 3.571877 2.723398 3.837645 4.855777 41 H 2.602361 2.059062 1.105262 2.057459 2.629514 42 H 1.101435 2.076997 2.622437 3.157842 2.699963 6 7 8 9 10 6 C 0.000000 7 H 1.098336 0.000000 8 O 1.423036 2.086817 0.000000 9 C 2.378592 2.676077 1.421403 0.000000 10 C 2.882869 3.249363 2.482325 1.540918 0.000000 11 C 2.496703 2.727549 2.907137 2.544092 1.536670 12 O 3.770714 4.076752 4.179149 3.755003 2.378630 13 H 3.943326 4.209611 4.631901 4.438389 3.207345 14 H 2.746517 2.517069 3.312736 2.859227 2.170403 15 O 3.555515 4.240117 2.981813 2.385651 1.417392 16 H 4.026015 4.689526 3.735778 3.203691 1.918411 17 H 3.812952 3.956995 3.383865 2.147579 1.099536 18 O 2.909643 2.634697 2.348259 1.405550 2.361573 19 C 3.617935 3.253669 2.889632 2.371081 3.675161 20 H 3.251441 2.900432 2.626228 2.689168 4.122624 21 H 4.326868 4.167637 3.298137 2.652487 3.979919 22 H 4.356915 3.759578 3.859690 3.278382 4.376275 23 H 3.267008 3.668901 1.995032 1.097998 2.166470 24 H 2.160826 3.061632 2.640762 3.974847 4.447172 25 H 2.189902 2.491452 2.764618 4.100995 4.969867 26 C 4.174442 4.293818 5.534089 6.355702 6.103934 27 C 5.327394 5.584859 6.607101 7.422084 7.013187 28 C 6.580188 6.706096 7.908865 8.685115 8.243139 29 C 6.867788 6.770199 8.267421 9.000045 8.645499 30 C 6.008804 5.739659 7.431005 8.136354 7.920917 31 C 4.628281 4.406944 6.049278 6.793366 6.649867 32 H 4.135394 3.700400 5.538619 6.242253 6.262288 33 H 6.603981 6.174896 8.018384 8.668442 8.520240 34 O 8.180174 8.013965 9.589582 10.291700 9.916742 35 C 9.197157 9.144782 10.577489 11.294711 10.824795 36 H 9.206526 9.210858 10.556459 11.186550 10.575928 37 H 9.282066 9.322143 10.631299 11.456645 11.053672 38 H 10.128179 10.005353 11.525106 12.220273 11.760641 39 H 7.472194 7.678844 8.753164 9.528283 9.009306 40 H 5.443434 5.897375 6.589033 7.419132 6.941555 41 H 3.206916 3.867444 4.255524 5.201287 4.969466 42 H 2.149770 3.055214 2.642425 3.178120 2.711492 11 12 13 14 15 11 C 0.000000 12 O 1.425982 0.000000 13 H 1.938842 0.971850 0.000000 14 H 1.099485 2.086460 2.405826 0.000000 15 O 2.424562 2.707359 3.522406 3.363982 0.000000 16 H 2.417659 2.158058 2.948641 3.414540 0.973296 17 H 2.161517 2.702675 3.613290 2.428785 2.081102 18 O 3.027264 4.306393 4.938144 2.802646 3.567588 19 C 4.378500 5.702870 6.298120 4.120645 4.706871 20 H 4.635626 6.035527 6.519852 4.432620 5.058079 21 H 4.982733 6.221667 6.915579 4.883752 4.784141 22 H 4.927618 6.213872 6.773693 4.443933 5.543387 23 H 3.471848 4.511475 5.275824 3.886673 2.506294 24 H 4.140777 5.052492 5.053898 4.685729 4.487342 25 H 4.665021 5.857452 5.876668 4.830876 5.433438 26 C 4.784916 5.091045 4.384469 4.871210 6.506963 27 C 5.691059 5.709461 4.901670 5.910781 7.211968 28 C 6.845731 6.779894 5.899440 6.941687 8.507359 29 C 7.195933 7.255419 6.384214 7.077726 9.116622 30 C 6.497030 6.776373 5.993107 6.227058 8.567778 31 C 5.285510 5.718635 5.026033 5.074617 7.297681 32 H 4.981065 5.638519 5.079404 4.613238 7.072633 33 H 7.108578 7.454315 6.704842 6.690944 9.290356 34 O 8.440270 8.441954 7.544852 8.252713 10.420833 35 C 9.351354 9.199666 8.264547 9.271543 11.192284 36 H 9.093313 8.780250 7.821026 9.066878 10.875504 37 H 9.633803 9.527911 8.613049 9.646289 11.329549 38 H 10.269262 10.121687 9.183742 10.119428 12.184144 39 H 7.633568 7.428536 6.527074 7.809578 9.152154 40 H 5.729990 5.627941 4.863116 6.142086 6.924251 41 H 3.994115 4.337139 3.888363 4.532365 4.991932 42 H 2.141521 2.654601 2.748466 3.050714 2.622347 16 17 18 19 20 16 H 0.000000 17 H 2.406975 0.000000 18 O 4.262175 2.459277 0.000000 19 C 5.508188 3.778451 1.422341 0.000000 20 H 5.873183 4.473036 2.092080 1.096247 0.000000 21 H 5.663053 4.005452 2.086052 1.100176 1.784976 22 H 6.271585 4.287693 2.026182 1.092300 1.788452 23 H 3.453473 2.578630 2.071948 2.591233 2.970703 24 H 4.890936 5.519926 4.844504 5.295729 4.676353 25 H 5.970244 5.904600 4.495260 4.576422 3.719445 26 C 6.367083 6.924278 6.725508 7.542819 7.114614 27 C 6.935783 7.842411 7.922348 8.806617 8.398002 28 C 8.181608 9.004853 9.076683 9.950833 9.542160 29 C 8.847449 9.329847 9.181990 9.980334 9.563398 30 C 8.408192 8.567371 8.162516 8.874731 8.447725 31 C 7.213830 7.354131 6.880358 7.595229 7.156654 32 H 7.103314 6.915766 6.159360 6.769671 6.318270 33 H 9.166889 9.090648 8.530274 9.160399 8.737671 34 O 10.120116 10.550349 10.401004 11.181629 10.770278 35 C 10.813294 11.480725 11.515918 12.355494 11.951162 36 H 10.412379 11.194994 11.463058 12.404334 12.078126 37 H 10.981793 11.789321 11.771362 12.566692 12.092259 38 H 11.804469 12.378006 12.367152 13.181259 12.778771 39 H 8.758023 9.776645 10.000742 10.911985 10.513115 40 H 6.600435 7.820875 8.097064 9.022160 8.631363 41 H 4.920941 5.964164 5.977716 6.822504 6.404966 42 H 2.666234 3.749649 4.199642 5.247620 5.124623 21 22 23 24 25 21 H 0.000000 22 H 1.787521 0.000000 23 H 2.393665 3.579216 0.000000 24 H 5.784313 6.163300 4.479279 0.000000 25 H 5.219921 5.277198 4.689466 1.782105 0.000000 26 C 8.407818 7.997733 7.296924 4.057355 4.414786 27 C 9.623067 9.308674 8.309852 4.888696 5.537470 28 C 10.822108 10.364415 9.613280 6.223172 6.708161 29 C 10.933310 10.257951 9.995885 6.790564 6.931764 30 C 9.871586 9.073186 9.165630 6.213583 6.062386 31 C 8.564240 7.872184 7.807844 4.895342 4.760252 32 H 7.779928 6.966518 7.274614 4.728747 4.256752 33 H 10.201456 9.237610 9.720896 6.984919 6.603217 34 O 12.163781 11.389382 11.305460 8.133017 8.195962 35 C 13.303227 12.622427 12.276767 8.961876 9.220911 36 H 13.324651 12.696848 12.157815 9.031479 9.456184 37 H 13.480670 12.905045 12.394309 8.790286 9.113326 38 H 14.157092 13.387733 13.223099 9.960524 10.121228 39 H 11.750604 11.362230 10.419818 6.961674 7.596449 40 H 9.748463 9.626225 8.216798 4.732471 5.703910 41 H 7.478279 7.531252 5.949569 2.449023 3.604703 42 H 5.733586 6.056782 3.851697 2.506262 3.733708 26 27 28 29 30 26 C 0.000000 27 C 1.392518 0.000000 28 C 2.433364 1.398951 0.000000 29 C 2.807438 2.414396 1.398922 0.000000 30 C 2.423494 2.781441 2.426199 1.405934 0.000000 31 C 1.404036 2.407659 2.797199 2.420056 1.385971 32 H 2.152811 3.388502 3.882249 3.405692 2.147539 33 H 3.416495 3.866798 3.398445 2.145520 1.085613 34 O 4.168419 3.696311 2.447549 1.364175 2.343373 35 C 5.056228 4.231355 2.834041 2.388922 3.649974 36 H 5.116206 4.163075 2.824517 2.719636 4.027355 37 H 5.115552 4.163213 2.825338 2.719569 4.025254 38 H 6.030865 5.291252 3.900811 3.264392 4.355646 39 H 3.407369 2.151431 1.083911 2.167868 3.417019 40 H 2.150106 1.087851 2.148484 3.395852 3.869277 41 H 2.165244 2.631577 4.027613 4.826670 4.585533 42 H 4.008296 4.705151 6.054553 6.717645 6.246351 31 32 33 34 35 31 C 0.000000 32 H 1.085103 0.000000 33 H 2.161469 2.499324 0.000000 34 O 3.624974 4.490042 2.524098 0.000000 35 C 4.807049 5.762226 3.941156 1.418794 0.000000 36 H 5.046282 6.042184 4.447758 2.089169 1.098222 37 H 5.044907 6.037328 4.443723 2.089064 1.098183 38 H 5.625878 6.502902 4.405362 2.013276 1.091489 39 H 3.880977 4.965975 4.301671 2.742647 2.548636 40 H 3.396335 4.289700 4.954577 4.587145 4.885265 41 H 3.438489 3.778821 5.554826 6.181770 6.852534 42 H 4.965051 4.916028 7.073984 8.061916 8.820656 36 37 38 39 40 36 H 0.000000 37 H 1.789426 0.000000 38 H 1.785996 1.786069 0.000000 39 H 2.344502 2.343794 3.632550 0.000000 40 H 4.684136 4.683457 5.973988 2.461271 0.000000 41 H 6.771238 6.734467 7.899230 4.690292 2.375711 42 H 8.607840 8.864243 9.839148 6.733546 4.450081 41 42 41 H 0.000000 42 H 2.377015 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 -1.416038 0.568336 0.307419 2 8 0 -0.032851 0.537593 -0.047703 3 6 0 0.738210 -0.168002 0.925749 4 8 0 0.272562 -1.495455 1.084434 5 6 0 -1.097590 -1.571336 1.487469 6 6 0 -1.951220 -0.857419 0.445188 7 1 0 -1.839964 -1.373499 -0.517946 8 8 0 -3.313124 -0.831042 0.856952 9 6 0 -4.163828 -0.134126 -0.043603 10 6 0 -3.687912 1.295033 -0.368314 11 6 0 -2.199750 1.320193 -0.750540 12 8 0 -1.816555 2.691936 -0.820605 13 1 0 -0.844890 2.704519 -0.834833 14 1 0 -2.057835 0.825943 -1.722364 15 8 0 -3.912042 2.089097 0.784174 16 1 0 -3.389280 2.897812 0.642735 17 1 0 -4.282560 1.659850 -1.218187 18 8 0 -4.297261 -0.798730 -1.274890 19 6 0 -4.950276 -2.058969 -1.183121 20 1 0 -4.385204 -2.763582 -0.561853 21 1 0 -5.960546 -1.948433 -0.761784 22 1 0 -5.025572 -2.446911 -2.201429 23 1 0 -5.125013 -0.083589 0.484760 24 1 0 -1.240573 -1.097090 2.471689 25 1 0 -1.342554 -2.632877 1.573437 26 6 0 2.170972 -0.199376 0.467294 27 6 0 3.135451 0.588547 1.090243 28 6 0 4.462636 0.598662 0.648041 29 6 0 4.827173 -0.199159 -0.441719 30 6 0 3.860337 -0.999590 -1.075115 31 6 0 2.549491 -0.996178 -0.625019 32 1 0 1.804757 -1.620429 -1.107854 33 1 0 4.169861 -1.612724 -1.915839 34 8 0 6.085816 -0.274375 -0.962421 35 6 0 7.108134 0.506644 -0.364214 36 1 0 6.884023 1.580029 -0.425132 37 1 0 7.263651 0.230821 0.687328 38 1 0 8.016624 0.295075 -0.930987 39 1 0 5.191130 1.219791 1.156333 40 1 0 2.858005 1.208409 1.940075 41 1 0 0.638871 0.361645 1.890742 42 1 0 -1.540025 1.083484 1.273033 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7039884 0.1162966 0.1102144 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 1915.8799157626 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-13362/537418/Gau-20642.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999966 -0.008055 -0.000667 0.001309 Ang= -0.94 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) = -1110.14316861 A.U. after 12 cycles NFock= 12 Conv=0.44D-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 0.001771163 -0.000166866 -0.000018251 2 8 -0.001156047 0.000507792 0.000264947 3 6 0.001146493 -0.000318657 -0.000400357 4 8 -0.000638069 0.000713381 0.000079737 5 6 0.000775478 -0.000905957 0.000239370 6 6 -0.000308080 -0.000222427 0.001873221 7 1 -0.000112922 0.000328906 -0.000534284 8 8 -0.000008106 -0.000671897 -0.000406747 9 6 -0.000547942 0.000291191 -0.000837098 10 6 0.000376238 0.000704713 0.000216518 11 6 -0.000799370 0.000094696 0.000284659 12 8 0.000042965 -0.000046744 0.000588748 13 1 0.000062683 -0.000123126 -0.000096162 14 1 -0.000224362 -0.000162047 -0.000330549 15 8 0.000293704 -0.000205589 -0.000426569 16 1 -0.000102916 0.000097282 0.000360849 17 1 0.000137762 0.000190559 -0.000190859 18 8 0.000262099 -0.000069814 0.000343366 19 6 0.000096662 -0.000327523 -0.000000784 20 1 -0.000029368 0.000014232 0.000019655 21 1 -0.000049070 0.000003167 0.000022469 22 1 0.000028527 -0.000034063 0.000014851 23 1 -0.000004279 -0.000052351 0.000092758 24 1 0.000021144 0.000230528 -0.000063124 25 1 -0.000386761 0.000189036 0.000193887 26 6 -0.000448858 0.000067122 -0.000435278 27 6 0.000248818 0.000038617 0.000111492 28 6 -0.000011655 0.000435174 -0.000256861 29 6 -0.000115280 0.000310361 -0.000261966 30 6 0.000227757 -0.000529525 0.000313079 31 6 0.000305378 -0.000416451 -0.000419961 32 1 -0.000230160 0.000022903 0.000132671 33 1 -0.000021965 0.000063991 -0.000172355 34 8 0.000042052 -0.000059760 -0.000031336 35 6 -0.000016357 -0.000012791 -0.000117353 36 1 0.000021361 0.000057910 0.000082138 37 1 -0.000041787 0.000033737 0.000080463 38 1 0.000018085 -0.000035459 -0.000008055 39 1 -0.000049393 0.000029532 -0.000172092 40 1 -0.000127063 -0.000025796 0.000111233 41 1 -0.000260577 -0.000162237 -0.000042771 42 1 -0.000187981 0.000124251 -0.000203300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873221 RMS 0.000397255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046808 RMS 0.000223103 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 5 6 DE= -4.55D-04 DEPred=-3.30D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 2.1405D+00 1.1448D+00 Trust test= 1.38D+00 RLast= 3.82D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00327 0.00551 0.00604 0.00716 0.01014 Eigenvalues --- 0.01357 0.01451 0.01475 0.01490 0.01560 Eigenvalues --- 0.01872 0.02019 0.02191 0.02649 0.02787 Eigenvalues --- 0.02797 0.02813 0.02825 0.02835 0.02840 Eigenvalues --- 0.02845 0.02855 0.03145 0.03947 0.04392 Eigenvalues --- 0.04843 0.04933 0.05027 0.05355 0.05463 Eigenvalues --- 0.05836 0.06118 0.06320 0.06501 0.06798 Eigenvalues --- 0.06886 0.07072 0.07217 0.07350 0.09009 Eigenvalues --- 0.09828 0.10027 0.10098 0.10274 0.10591 Eigenvalues --- 0.10662 0.11248 0.11484 0.12165 0.14320 Eigenvalues --- 0.15128 0.15879 0.15926 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16005 0.16058 0.16110 0.16597 0.18068 Eigenvalues --- 0.18756 0.19845 0.20249 0.21315 0.22008 Eigenvalues --- 0.22855 0.23135 0.23866 0.24945 0.24998 Eigenvalues --- 0.25068 0.25140 0.27382 0.27757 0.28239 Eigenvalues --- 0.28925 0.30555 0.30959 0.31607 0.31672 Eigenvalues --- 0.31681 0.31743 0.31765 0.31808 0.31877 Eigenvalues --- 0.31969 0.32008 0.32021 0.32045 0.32060 Eigenvalues --- 0.32438 0.33239 0.33278 0.33320 0.33438 Eigenvalues --- 0.37078 0.37490 0.37946 0.38157 0.40136 Eigenvalues --- 0.41705 0.42827 0.43018 0.43186 0.43956 Eigenvalues --- 0.44461 0.49909 0.50254 0.50376 0.55284 Eigenvalues --- 0.56208 0.56480 0.57293 0.58871 0.59449 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.97825403D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36425 -0.52081 -0.07379 0.23035 Iteration 1 RMS(Cart)= 0.04426821 RMS(Int)= 0.00030959 Iteration 2 RMS(Cart)= 0.00073413 RMS(Int)= 0.00006825 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69924 -0.00052 0.00106 -0.00201 -0.00094 2.69830 R2 2.88960 -0.00053 0.00047 -0.00248 -0.00181 2.88778 R3 2.86515 0.00054 0.00174 0.00148 0.00322 2.86837 R4 2.08141 -0.00007 -0.00180 0.00137 -0.00042 2.08099 R5 2.69908 0.00043 -0.00045 0.00124 0.00078 2.69986 R6 2.67524 -0.00006 -0.00103 -0.00023 -0.00135 2.67390 R7 2.84338 -0.00105 -0.00109 -0.00239 -0.00348 2.83990 R8 2.08864 0.00004 -0.00117 0.00111 -0.00006 2.08858 R9 2.70271 -0.00083 -0.00063 -0.00142 -0.00207 2.70065 R10 2.88127 -0.00023 0.00480 -0.00375 0.00106 2.88232 R11 2.08217 -0.00012 -0.00035 -0.00020 -0.00054 2.08163 R12 2.06514 -0.00006 -0.00085 0.00070 -0.00015 2.06499 R13 2.07555 0.00003 -0.00096 0.00102 0.00006 2.07561 R14 2.68915 0.00046 -0.00050 0.00224 0.00179 2.69094 R15 2.68606 -0.00009 0.00116 -0.00071 0.00045 2.68651 R16 2.91191 -0.00053 -0.00114 0.00013 -0.00112 2.91080 R17 2.65610 -0.00036 0.00087 -0.00164 -0.00076 2.65534 R18 2.07491 -0.00009 -0.00082 0.00042 -0.00040 2.07452 R19 2.90389 0.00028 0.00045 0.00165 0.00205 2.90593 R20 2.67848 0.00018 0.00047 0.00017 0.00063 2.67912 R21 2.07782 -0.00006 -0.00029 0.00025 -0.00004 2.07778 R22 2.69472 0.00019 -0.00010 0.00067 0.00057 2.69528 R23 2.07773 -0.00020 -0.00100 0.00008 -0.00092 2.07680 R24 1.83653 -0.00003 -0.00013 0.00017 0.00004 1.83657 R25 1.83926 0.00013 -0.00030 0.00065 0.00036 1.83962 R26 2.68783 -0.00030 -0.00011 -0.00074 -0.00085 2.68699 R27 2.07161 -0.00002 -0.00079 0.00072 -0.00008 2.07153 R28 2.07903 -0.00002 -0.00059 0.00048 -0.00011 2.07892 R29 2.06415 -0.00004 -0.00019 0.00011 -0.00008 2.06407 R30 2.63148 -0.00029 -0.00108 0.00068 -0.00040 2.63108 R31 2.65324 -0.00054 -0.00141 0.00038 -0.00103 2.65221 R32 2.64364 -0.00047 -0.00136 0.00046 -0.00090 2.64273 R33 2.05574 -0.00008 -0.00075 0.00050 -0.00025 2.05549 R34 2.64358 -0.00018 -0.00117 0.00083 -0.00034 2.64324 R35 2.04830 -0.00010 -0.00049 0.00029 -0.00020 2.04809 R36 2.65683 -0.00058 -0.00159 0.00034 -0.00126 2.65558 R37 2.57792 0.00001 -0.00022 0.00027 0.00005 2.57797 R38 2.61911 -0.00011 -0.00089 0.00090 0.00000 2.61911 R39 2.05151 -0.00006 -0.00054 0.00043 -0.00011 2.05141 R40 2.05055 0.00003 -0.00059 0.00076 0.00017 2.05072 R41 2.68113 -0.00003 -0.00034 0.00014 -0.00020 2.68093 R42 2.07534 -0.00008 -0.00071 0.00044 -0.00027 2.07507 R43 2.07526 -0.00007 -0.00068 0.00043 -0.00025 2.07502 R44 2.06262 -0.00001 -0.00015 0.00017 0.00002 2.06263 A1 1.91905 0.00013 0.00464 0.00014 0.00492 1.92397 A2 1.91531 -0.00020 0.00249 -0.00164 0.00070 1.91601 A3 1.91456 0.00005 -0.00096 0.00165 0.00065 1.91522 A4 1.92232 -0.00004 -0.00245 -0.00087 -0.00332 1.91900 A5 1.89411 0.00006 -0.00022 -0.00056 -0.00071 1.89340 A6 1.89824 -0.00000 -0.00365 0.00132 -0.00235 1.89589 A7 1.94331 -0.00084 -0.00586 -0.00337 -0.00889 1.93442 A8 1.94127 0.00027 -0.00324 -0.00094 -0.00395 1.93732 A9 1.89304 -0.00010 0.00340 -0.00109 0.00220 1.89524 A10 1.88578 0.00007 -0.00267 0.00294 0.00025 1.88603 A11 1.90478 -0.00051 0.00273 -0.00379 -0.00115 1.90363 A12 1.89855 0.00035 0.00132 0.00179 0.00309 1.90164 A13 1.94078 -0.00007 -0.00166 0.00115 -0.00049 1.94029 A14 1.97844 -0.00047 -0.00215 -0.00194 -0.00377 1.97467 A15 1.89534 -0.00003 0.00169 -0.00110 0.00086 1.89620 A16 1.93179 -0.00000 0.00333 -0.00096 0.00236 1.93414 A17 1.86340 0.00014 -0.00290 0.00204 -0.00099 1.86241 A18 1.91393 0.00010 0.00263 -0.00037 0.00228 1.91621 A19 1.96396 -0.00033 -0.00325 -0.00254 -0.00590 1.95806 A20 1.89519 0.00012 -0.00160 0.00295 0.00136 1.89655 A21 1.87782 0.00022 0.00855 -0.00149 0.00732 1.88515 A22 1.90039 0.00013 0.00017 0.00446 0.00473 1.90512 A23 1.92170 -0.00012 -0.00450 -0.00314 -0.00756 1.91414 A24 1.89940 0.00003 -0.00114 0.00250 0.00139 1.90080 A25 1.92484 -0.00024 0.00125 -0.00375 -0.00272 1.92212 A26 1.93841 -0.00001 -0.00422 0.00149 -0.00271 1.93570 A27 1.98073 0.00012 -0.00223 -0.00069 -0.00273 1.97800 A28 1.98603 -0.00017 -0.00063 -0.00104 -0.00161 1.98442 A29 1.96059 -0.00018 0.00082 -0.00436 -0.00359 1.95701 A30 1.81482 0.00007 -0.00038 0.00251 0.00213 1.81696 A31 1.85800 0.00006 0.00051 -0.00120 -0.00070 1.85730 A32 1.90613 0.00006 -0.00015 0.00181 0.00163 1.90776 A33 1.93928 0.00018 -0.00023 0.00264 0.00242 1.94170 A34 1.94626 0.00035 0.00159 0.00097 0.00260 1.94886 A35 1.87488 -0.00007 0.00076 0.00019 0.00093 1.87581 A36 1.87924 -0.00015 -0.00324 0.00049 -0.00273 1.87651 A37 1.92433 -0.00023 -0.00036 -0.00218 -0.00258 1.92175 A38 1.90292 -0.00000 0.00322 -0.00078 0.00245 1.90537 A39 1.93594 0.00011 -0.00216 0.00142 -0.00071 1.93523 A40 1.89537 -0.00029 -0.00537 0.00164 -0.00370 1.89167 A41 1.95240 -0.00017 -0.00192 -0.00074 -0.00262 1.94979 A42 1.90406 0.00024 0.00191 0.00226 0.00416 1.90822 A43 1.86316 0.00040 0.00201 0.00279 0.00473 1.86788 A44 1.91505 -0.00007 0.00099 -0.00230 -0.00127 1.91378 A45 1.93298 -0.00013 0.00222 -0.00364 -0.00142 1.93156 A46 1.85652 0.00014 -0.00185 0.00339 0.00154 1.85805 A47 1.83631 -0.00064 -0.00129 -0.00346 -0.00476 1.83155 A48 1.98889 -0.00041 0.00068 -0.00253 -0.00184 1.98704 A49 1.94917 0.00002 0.00035 -0.00018 0.00017 1.94934 A50 1.93615 -0.00001 0.00005 0.00012 0.00017 1.93633 A51 1.86104 -0.00004 0.00107 -0.00149 -0.00042 1.86062 A52 1.89745 0.00005 0.00021 0.00039 0.00060 1.89805 A53 1.91302 -0.00002 -0.00097 0.00058 -0.00039 1.91264 A54 1.90648 0.00000 -0.00075 0.00057 -0.00017 1.90630 A55 2.10763 0.00001 0.00003 0.00021 0.00024 2.10787 A56 2.10086 -0.00004 0.00024 -0.00020 0.00003 2.10090 A57 2.07421 0.00003 -0.00019 0.00014 -0.00006 2.07415 A58 2.11738 -0.00011 -0.00031 -0.00026 -0.00056 2.11682 A59 2.08891 0.00014 0.00083 0.00019 0.00101 2.08992 A60 2.07690 -0.00003 -0.00052 0.00007 -0.00045 2.07645 A61 2.08212 0.00016 0.00083 0.00012 0.00095 2.08307 A62 2.08694 -0.00023 -0.00139 -0.00026 -0.00165 2.08529 A63 2.11412 0.00007 0.00056 0.00015 0.00070 2.11482 A64 2.09030 -0.00011 -0.00083 0.00015 -0.00068 2.08961 A65 2.17634 0.00012 0.00033 0.00011 0.00044 2.17678 A66 2.01654 -0.00001 0.00050 -0.00026 0.00024 2.01679 A67 2.09751 0.00001 0.00041 -0.00031 0.00010 2.09761 A68 2.06504 0.00018 0.00104 0.00047 0.00151 2.06655 A69 2.12063 -0.00018 -0.00146 -0.00016 -0.00161 2.11902 A70 2.10485 0.00003 0.00008 0.00016 0.00025 2.10510 A71 2.08017 0.00015 0.00088 0.00042 0.00130 2.08147 A72 2.09810 -0.00017 -0.00096 -0.00057 -0.00152 2.09657 A73 2.06409 0.00019 -0.00048 0.00105 0.00057 2.06465 A74 1.94723 0.00004 0.00007 0.00028 0.00036 1.94758 A75 1.94712 0.00003 0.00020 0.00013 0.00033 1.94745 A76 1.84846 0.00001 0.00076 -0.00076 0.00001 1.84846 A77 1.90445 0.00004 0.00068 -0.00006 0.00062 1.90507 A78 1.90763 -0.00006 -0.00086 0.00021 -0.00065 1.90698 A79 1.90780 -0.00007 -0.00094 0.00019 -0.00074 1.90705 D1 -1.02124 -0.00012 0.00317 -0.00333 -0.00037 -1.02161 D2 -3.13825 -0.00002 0.00167 -0.00129 0.00014 -3.13811 D3 1.06046 0.00007 0.00519 -0.00291 0.00219 1.06266 D4 0.99828 0.00020 -0.02138 0.00503 -0.01632 0.98197 D5 -1.05758 -0.00003 -0.02522 0.00049 -0.02467 -1.08226 D6 3.09656 -0.00002 -0.01738 -0.00225 -0.01958 3.07698 D7 3.11109 0.00001 -0.01690 0.00252 -0.01441 3.09668 D8 1.05523 -0.00022 -0.02074 -0.00203 -0.02277 1.03246 D9 -1.07381 -0.00021 -0.01289 -0.00476 -0.01768 -1.09149 D10 -1.09588 0.00003 -0.02287 0.00328 -0.01962 -1.11550 D11 3.13144 -0.00020 -0.02671 -0.00127 -0.02798 3.10346 D12 1.00240 -0.00020 -0.01887 -0.00400 -0.02289 0.97952 D13 3.10747 0.00004 0.01472 -0.00297 0.01190 3.11938 D14 -1.12390 0.00025 0.01269 0.00105 0.01385 -1.11005 D15 1.02080 0.00015 0.01557 -0.00247 0.01320 1.03400 D16 0.99243 0.00003 0.00896 -0.00153 0.00747 0.99990 D17 3.04424 0.00025 0.00693 0.00249 0.00941 3.05365 D18 -1.09424 0.00014 0.00981 -0.00103 0.00876 -1.08548 D19 -1.08126 -0.00003 0.01279 -0.00114 0.01168 -1.06958 D20 0.97055 0.00019 0.01075 0.00289 0.01363 0.98418 D21 3.11525 0.00009 0.01363 -0.00064 0.01298 3.12823 D22 1.01516 0.00067 0.01874 0.00256 0.02133 1.03649 D23 3.11005 0.00014 0.02229 -0.00339 0.01890 3.12896 D24 -1.06746 0.00004 0.02068 -0.00093 0.01972 -1.04773 D25 -1.02744 -0.00081 -0.02022 -0.00349 -0.02379 -1.05123 D26 -3.11537 -0.00053 -0.02417 0.00088 -0.02333 -3.13869 D27 1.04754 -0.00034 -0.02463 0.00069 -0.02392 1.02362 D28 1.86622 0.00016 0.01162 0.01918 0.03072 1.89694 D29 -1.24174 0.00003 0.00817 0.01415 0.02224 -1.21950 D30 -2.29946 0.00012 0.01139 0.01509 0.02656 -2.27290 D31 0.87576 -0.00001 0.00794 0.01006 0.01808 0.89384 D32 -0.20501 0.00017 0.01376 0.01558 0.02934 -0.17568 D33 2.97021 0.00005 0.01031 0.01055 0.02086 2.99107 D34 1.01656 0.00007 -0.00498 0.00399 -0.00087 1.01569 D35 -1.08529 -0.00004 -0.01143 0.00573 -0.00569 -1.09097 D36 3.13832 -0.00026 -0.00959 0.00152 -0.00801 3.13031 D37 -0.97563 -0.00003 0.02357 -0.00420 0.01931 -0.95632 D38 1.08087 0.00027 0.02823 0.00161 0.02979 1.11066 D39 -3.07192 0.00012 0.02308 0.00270 0.02561 -3.04631 D40 1.13725 0.00001 0.03037 -0.00629 0.02413 1.16138 D41 -3.08943 0.00031 0.03504 -0.00047 0.03461 -3.05482 D42 -0.95905 0.00016 0.02988 0.00062 0.03043 -0.92861 D43 -3.03460 0.00002 0.02800 -0.00449 0.02352 -3.01108 D44 -0.97810 0.00032 0.03266 0.00133 0.03400 -0.94410 D45 1.15229 0.00017 0.02751 0.00242 0.02982 1.18211 D46 1.03219 0.00025 0.00708 0.00894 0.01599 1.04819 D47 3.10184 0.00030 0.01556 0.00283 0.01866 3.12050 D48 -1.07415 0.00017 0.01229 0.00445 0.01682 -1.05733 D49 -0.93233 0.00007 -0.00066 -0.00406 -0.00477 -0.93709 D50 1.18041 -0.00011 0.00017 -0.00975 -0.00960 1.17081 D51 -3.00423 0.00005 0.00009 -0.00732 -0.00726 -3.01149 D52 0.84987 -0.00007 -0.00051 -0.00412 -0.00465 0.84522 D53 -1.26044 0.00005 -0.00148 -0.00215 -0.00365 -1.26410 D54 2.93667 0.00004 0.00235 -0.00420 -0.00185 2.93483 D55 -1.31923 0.00023 -0.00152 0.00302 0.00148 -1.31775 D56 2.85364 0.00035 -0.00249 0.00499 0.00248 2.85612 D57 0.76757 0.00034 0.00134 0.00294 0.00428 0.77186 D58 2.86878 -0.00005 -0.00146 -0.00042 -0.00189 2.86689 D59 0.75846 0.00006 -0.00243 0.00155 -0.00089 0.75758 D60 -1.32760 0.00006 0.00140 -0.00050 0.00092 -1.32669 D61 1.13764 0.00010 0.00035 0.00145 0.00175 1.13940 D62 -2.96082 -0.00019 0.00044 -0.00356 -0.00309 -2.96391 D63 -0.88723 0.00002 0.00045 -0.00066 -0.00021 -0.88743 D64 -0.87639 0.00006 -0.00276 0.00620 0.00342 -0.87297 D65 -2.98425 0.00019 0.00128 0.00458 0.00589 -2.97836 D66 1.20339 0.00014 -0.00308 0.00858 0.00552 1.20891 D67 1.20479 0.00005 -0.00103 0.00563 0.00457 1.20936 D68 -0.90307 0.00017 0.00300 0.00401 0.00704 -0.89603 D69 -2.99861 0.00012 -0.00136 0.00801 0.00666 -2.99195 D70 -2.94911 0.00004 -0.00185 0.00551 0.00363 -2.94548 D71 1.22621 0.00016 0.00219 0.00389 0.00610 1.23231 D72 -0.86933 0.00011 -0.00218 0.00789 0.00573 -0.86360 D73 2.87672 0.00007 -0.00105 -0.00221 -0.00325 2.87347 D74 0.75265 -0.00017 -0.00325 -0.00222 -0.00548 0.74717 D75 -1.35701 -0.00009 -0.00564 -0.00073 -0.00637 -1.36338 D76 0.82360 0.00001 -0.01405 0.00451 -0.00953 0.81407 D77 2.89462 -0.00018 -0.02038 0.00782 -0.01257 2.88205 D78 -1.30459 -0.00009 -0.01676 0.00470 -0.01204 -1.31663 D79 -1.09172 -0.00001 0.00128 0.00100 0.00228 -1.08944 D80 1.02800 0.00006 0.00182 0.00146 0.00328 1.03128 D81 3.10212 0.00003 0.00159 0.00133 0.00291 3.10503 D82 -3.10784 -0.00016 -0.00343 -0.00517 -0.00861 -3.11646 D83 0.03701 -0.00017 -0.00365 -0.00552 -0.00918 0.02783 D84 0.00062 -0.00004 -0.00003 -0.00023 -0.00026 0.00036 D85 -3.13771 -0.00004 -0.00026 -0.00057 -0.00083 -3.13854 D86 3.10948 0.00016 0.00347 0.00491 0.00836 3.11784 D87 -0.04439 0.00020 0.00471 0.00616 0.01086 -0.03354 D88 0.00088 0.00003 0.00006 -0.00002 0.00004 0.00092 D89 3.13019 0.00008 0.00130 0.00123 0.00253 3.13273 D90 -0.00012 0.00001 0.00006 -0.00000 0.00005 -0.00007 D91 -3.13742 -0.00001 -0.00042 -0.00031 -0.00073 -3.13815 D92 3.13824 0.00002 0.00028 0.00034 0.00062 3.13885 D93 0.00093 -0.00000 -0.00020 0.00004 -0.00016 0.00077 D94 -0.00186 0.00001 -0.00010 0.00048 0.00037 -0.00149 D95 -3.14091 0.00000 -0.00021 0.00030 0.00009 -3.14082 D96 3.13537 0.00003 0.00038 0.00078 0.00116 3.13654 D97 -0.00367 0.00002 0.00027 0.00061 0.00088 -0.00279 D98 0.00336 -0.00002 0.00013 -0.00073 -0.00059 0.00276 D99 -3.13709 -0.00003 -0.00037 -0.00046 -0.00084 -3.13793 D100 -3.14056 -0.00001 0.00023 -0.00056 -0.00033 -3.14089 D101 0.00218 -0.00002 -0.00027 -0.00030 -0.00058 0.00160 D102 0.00112 -0.00000 -0.00035 -0.00001 -0.00036 0.00076 D103 -3.13802 -0.00001 -0.00045 -0.00018 -0.00063 -3.13865 D104 -0.00287 -0.00001 -0.00011 0.00050 0.00038 -0.00248 D105 -3.13206 -0.00005 -0.00137 -0.00077 -0.00215 -3.13421 D106 3.13754 0.00000 0.00041 0.00023 0.00064 3.13818 D107 0.00835 -0.00005 -0.00085 -0.00104 -0.00190 0.00646 D108 -1.06750 -0.00005 -0.00064 -0.00022 -0.00086 -1.06837 D109 1.06762 0.00005 0.00044 -0.00001 0.00044 1.06805 D110 -3.14147 -0.00001 -0.00011 -0.00017 -0.00028 3.14144 Item Value Threshold Converged? Maximum Force 0.001047 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.156974 0.001800 NO RMS Displacement 0.044269 0.001200 NO Predicted change in Energy=-9.007477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094973 -0.184011 -0.227832 2 8 0 0.268383 -0.384064 1.175290 3 6 0 1.655492 -0.435575 1.513618 4 8 0 2.311679 0.763283 1.147170 5 6 0 2.243477 1.035117 -0.254201 6 6 0 0.776639 1.111863 -0.665194 7 1 0 0.305993 1.958948 -0.148136 8 8 0 0.670441 1.256238 -2.077854 9 6 0 -0.673303 1.307380 -2.539150 10 6 0 -1.534577 0.119676 -2.069920 11 6 0 -1.385136 -0.128173 -0.559648 12 8 0 -2.037224 -1.363798 -0.272779 13 1 0 -1.740735 -1.632482 0.612905 14 1 0 -1.852206 0.695590 -0.001926 15 8 0 -1.114569 -1.023669 -2.795390 16 1 0 -1.489231 -1.780137 -2.310564 17 1 0 -2.583290 0.362490 -2.293914 18 8 0 -1.335422 2.471029 -2.112591 19 6 0 -0.799053 3.670042 -2.657066 20 1 0 0.241107 3.825538 -2.347941 21 1 0 -0.843113 3.656947 -3.756223 22 1 0 -1.418615 4.487671 -2.282034 23 1 0 -0.581937 1.279778 -3.632779 24 1 0 2.751697 0.246318 -0.831193 25 1 0 2.767588 1.980087 -0.416786 26 6 0 1.779498 -0.628999 2.998759 27 6 0 2.214090 -1.842452 3.525243 28 6 0 2.305039 -2.044009 4.906125 29 6 0 1.952579 -1.006209 5.775160 30 6 0 1.514729 0.222346 5.251975 31 6 0 1.428977 0.404925 3.880758 32 1 0 1.097283 1.356319 3.477676 33 1 0 1.249941 1.014124 5.945811 34 8 0 2.000158 -1.082663 7.136386 35 6 0 2.437657 -2.296156 7.726903 36 1 0 1.780702 -3.134833 7.460809 37 1 0 3.467976 -2.538925 7.434972 38 1 0 2.397383 -2.135463 8.805756 39 1 0 2.650109 -2.999367 5.284079 40 1 0 2.492187 -2.652800 2.855070 41 1 0 2.111711 -1.277640 0.961964 42 1 0 0.548234 -1.021026 -0.781574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427880 0.000000 3 C 2.351840 1.428703 0.000000 4 O 2.775208 2.343555 1.414965 0.000000 5 C 2.470432 2.821084 2.373572 1.429121 0.000000 6 C 1.528150 2.425593 2.813213 2.400524 1.525260 7 H 2.154797 2.691203 3.211902 2.670245 2.149083 8 O 2.414138 3.665404 4.090383 3.652047 2.418480 9 C 2.855991 4.188653 4.988598 4.774423 3.715202 10 C 2.478094 3.746440 4.829761 5.055451 4.290519 11 C 1.517875 2.410314 3.693013 4.168256 3.822744 12 O 2.437249 2.893546 4.205826 5.045165 4.907091 13 H 2.484901 2.431333 3.711904 4.737846 4.872566 14 H 2.148544 2.654880 3.985017 4.320063 4.117468 15 O 2.959793 4.252993 5.156224 5.520521 4.687505 16 H 3.065141 4.146010 5.130447 5.733395 5.107581 17 H 3.426434 4.552445 5.753388 5.996866 5.283041 18 O 3.556345 4.640464 5.526600 5.181098 4.280651 19 C 4.642648 5.679977 6.346297 5.709475 4.687598 20 H 4.537918 5.489503 5.921926 5.087285 4.022397 21 H 5.299293 6.471863 7.124815 6.509167 5.353987 22 H 5.323092 6.207484 6.935090 6.288529 5.426155 23 H 3.767565 5.158385 5.868043 5.611389 4.411078 24 H 2.758153 3.254259 2.676710 2.091599 1.101549 25 H 3.444109 3.790770 3.286128 2.033328 1.092746 26 C 3.666950 2.380861 1.502809 2.376983 3.683247 27 C 4.618079 3.381561 2.517533 3.529109 4.750312 28 C 5.890798 4.563170 3.810259 4.691553 6.009474 29 C 6.337398 4.937852 4.309829 4.967730 6.372192 30 C 5.675307 4.305865 3.798419 4.216297 5.613345 31 C 4.359693 3.047793 2.522123 2.894838 4.261272 32 H 4.136185 3.002830 2.716617 2.694013 3.917122 33 H 6.394009 5.067175 4.680859 4.921094 6.279149 34 O 7.659570 6.246740 5.670366 6.274972 7.691878 35 C 8.557285 7.161388 6.532875 7.257336 8.650613 36 H 8.406202 7.025780 6.532285 7.439037 8.782028 37 H 8.697202 7.352852 6.540001 7.195697 8.567179 38 H 9.524441 8.113203 7.524314 8.189262 9.599953 39 H 6.695977 5.421677 4.666762 5.602328 6.864034 40 H 4.620155 3.593623 2.723166 3.823496 4.830129 41 H 2.584351 2.059574 1.105229 2.059042 2.616346 42 H 1.101212 2.076861 2.614704 3.164419 2.716559 6 7 8 9 10 6 C 0.000000 7 H 1.098366 0.000000 8 O 1.423985 2.085769 0.000000 9 C 2.377451 2.664678 1.421639 0.000000 10 C 2.880870 3.234791 2.480714 1.540327 0.000000 11 C 2.494414 2.717597 2.906362 2.546752 1.537753 12 O 3.768383 4.067781 4.177839 3.759243 2.383918 13 H 3.937275 4.203171 4.625868 4.440456 3.210936 14 H 2.742997 2.505050 3.314748 2.863844 2.170061 15 O 3.560183 4.233432 2.983135 2.386244 1.417728 16 H 4.025552 4.677571 3.733351 3.201679 1.915530 17 H 3.808334 3.937130 3.381158 2.144995 1.099513 18 O 2.898809 2.610661 2.345295 1.405145 2.360158 19 C 3.604808 3.231671 2.884674 2.368942 3.672987 20 H 3.237663 2.885742 2.618888 2.685857 4.118708 21 H 4.319202 4.149932 3.297146 2.651522 3.979199 22 H 4.339285 3.731251 3.853311 3.276561 4.374679 23 H 3.268101 3.659566 1.996696 1.097786 2.166999 24 H 2.162771 3.062864 2.627876 3.971599 4.463478 25 H 2.186183 2.476301 2.771485 4.098377 4.970171 26 C 4.178621 4.332624 5.527760 6.358791 6.102058 27 C 5.324848 5.620070 6.586306 7.418581 7.014863 28 C 6.582942 6.750215 7.895537 8.691056 8.251630 29 C 6.880931 6.825602 8.272386 9.020848 8.658704 30 C 6.029005 5.799830 7.450379 8.164950 7.932147 31 C 4.646610 4.461846 6.066727 6.815367 6.653916 32 H 4.162444 3.759763 5.572803 6.272126 6.263529 33 H 6.628647 6.238584 8.048208 8.705138 8.532616 34 O 8.196194 8.073777 9.599002 10.318707 9.934589 35 C 9.208738 9.201421 10.577137 11.316156 10.844014 36 H 9.223583 9.274557 10.559369 11.214034 10.602722 37 H 9.283546 9.366564 10.617124 11.464177 11.065111 38 H 10.142526 10.065302 11.529915 12.247007 11.782457 39 H 7.470338 7.719374 8.730826 9.528696 9.017834 40 H 5.432130 5.921731 6.552333 7.402767 6.939523 41 H 3.184303 3.868907 4.211686 5.166860 4.943707 42 H 2.148238 3.056168 2.623206 3.162705 2.701692 11 12 13 14 15 11 C 0.000000 12 O 1.426282 0.000000 13 H 1.940174 0.971871 0.000000 14 H 1.098997 2.085347 2.410469 0.000000 15 O 2.423564 2.707498 3.518411 3.362053 0.000000 16 H 2.409465 2.150860 2.937980 3.404524 0.973484 17 H 2.164255 2.713529 3.624832 2.428713 2.080878 18 O 3.028194 4.310839 4.942814 2.806093 3.567619 19 C 4.378252 5.705912 6.300494 4.123865 4.706337 20 H 4.634057 6.035420 6.517997 4.436476 5.054985 21 H 4.983875 6.226408 6.919036 4.886987 4.785922 22 H 4.926840 6.217674 6.777957 4.445984 5.543541 23 H 3.474419 4.516188 5.277300 3.890752 2.508143 24 H 4.162615 5.083116 5.079099 4.699517 4.518733 25 H 4.659429 5.855640 5.868210 4.812955 5.454488 26 C 4.788318 5.080380 4.369361 4.893661 6.488725 27 C 5.707847 5.720818 4.915938 5.951248 7.190325 28 C 6.867496 6.792569 5.913492 6.991213 8.488118 29 C 7.213951 7.254238 6.378218 7.123710 9.102858 30 C 6.504386 6.756858 5.963170 6.258090 8.557210 31 C 5.283998 5.691644 4.987681 5.091747 7.285703 32 H 4.966499 5.593754 5.019381 4.609087 7.064559 33 H 7.111222 7.425015 6.662474 6.715681 9.281816 34 O 8.461691 8.442466 7.540053 8.304120 10.408900 35 C 9.379810 9.213511 8.276980 9.332110 11.178380 36 H 9.131827 8.804630 7.845468 9.141257 10.864126 37 H 9.658073 9.544505 8.630927 9.699169 11.311765 38 H 10.297935 10.133164 9.192379 10.180822 12.171955 39 H 7.660033 7.451500 6.554979 7.865456 9.129842 40 H 5.750449 5.653365 4.897548 6.184488 6.898583 41 H 3.983029 4.329629 3.884469 4.531597 4.958941 42 H 2.141111 2.657246 2.749150 3.052333 2.611585 16 17 18 19 20 16 H 0.000000 17 H 2.405845 0.000000 18 O 4.258552 2.456826 0.000000 19 C 5.504621 3.775617 1.421891 0.000000 20 H 5.866775 4.469098 2.091776 1.096207 0.000000 21 H 5.662974 4.002501 2.085736 1.100118 1.785277 22 H 6.268271 4.286459 2.025457 1.092256 1.788140 23 H 3.454636 2.576701 2.073111 2.590853 2.968014 24 H 4.927527 5.533094 4.826579 5.259613 4.627570 25 H 5.987167 5.896789 4.466706 4.538251 3.676704 26 C 6.340237 6.930321 6.740831 7.557713 7.127183 27 C 6.911954 7.857430 7.936645 8.814055 8.397206 28 C 8.157616 9.029261 9.104993 9.974348 9.556823 29 C 8.821788 9.357211 9.225982 10.027025 9.605190 30 C 8.380077 8.588005 8.210771 8.932699 8.506693 31 C 7.184908 7.363875 6.915990 7.639911 7.204743 32 H 7.073268 6.917049 6.197719 6.825281 6.384974 33 H 9.136667 9.111057 8.587463 9.233730 8.815221 34 O 10.094908 10.584282 10.454588 11.239906 10.822992 35 C 10.790619 11.519335 11.566236 12.405588 11.991766 36 H 10.392660 11.244123 11.523277 12.463259 12.125538 37 H 10.960160 11.818935 11.803738 12.593968 12.108858 38 H 11.781536 12.419724 12.424327 13.240747 12.829186 39 H 8.734945 9.803903 10.025987 10.928838 10.518096 40 H 6.580045 7.833547 8.098263 9.010783 8.608573 41 H 4.891700 5.944224 5.948793 6.785977 6.363730 42 H 2.658067 3.742690 4.184999 5.228649 5.102648 21 22 23 24 25 21 H 0.000000 22 H 1.787327 0.000000 23 H 2.394658 3.579822 0.000000 24 H 5.754203 6.122543 4.475493 0.000000 25 H 5.196234 5.224120 4.695994 1.782678 0.000000 26 C 8.418860 8.018417 7.293634 4.047206 4.410170 27 C 9.623389 9.326922 8.294779 4.861122 5.518855 28 C 10.837344 10.401831 9.607032 6.193699 6.688848 29 C 10.973066 10.318239 10.007938 6.771359 6.922601 30 C 9.924894 9.141050 9.189832 6.207704 6.065819 31 C 8.605900 7.921970 7.827029 4.896654 4.768847 32 H 7.835006 7.022063 7.306450 4.747161 4.283205 33 H 10.271069 9.321168 9.755806 6.983737 6.612033 34 O 12.214624 11.463999 11.323571 8.112541 8.186563 35 C 13.344102 12.691334 12.286074 8.933297 9.204063 36 H 13.372901 12.777370 12.171218 9.007347 9.444197 37 H 13.498783 12.948823 12.388680 8.752149 9.086370 38 H 14.207609 13.467251 13.238481 9.933237 10.105943 39 H 11.757388 11.395452 10.405170 6.923968 7.570246 40 H 9.728633 9.626553 8.185816 4.696888 5.678426 41 H 7.439249 7.498370 5.908282 2.438738 3.597765 42 H 5.715576 6.038677 3.834104 2.542415 3.750370 26 27 28 29 30 26 C 0.000000 27 C 1.392309 0.000000 28 C 2.432384 1.398475 0.000000 29 C 2.807249 2.414501 1.398742 0.000000 30 C 2.423195 2.781025 2.424988 1.405270 0.000000 31 C 1.403491 2.406969 2.795737 2.419549 1.385974 32 H 2.153200 3.388460 3.880899 3.404630 2.146693 33 H 3.415465 3.866363 3.397993 2.145826 1.085557 34 O 4.168269 3.696404 2.447694 1.364202 2.343010 35 C 5.056474 4.231995 2.835129 2.389260 3.649646 36 H 5.117528 4.164943 2.826877 2.720660 4.027448 37 H 5.116518 4.164527 2.827089 2.720408 4.025577 38 H 6.030956 5.291812 3.901797 3.264595 4.355193 39 H 3.405774 2.149900 1.083804 2.168037 3.416072 40 H 2.150428 1.087719 2.147668 3.395491 3.868726 41 H 2.163246 2.626764 4.022574 4.823468 4.583725 42 H 3.995073 4.690254 6.040097 6.705457 6.235687 31 32 33 34 35 31 C 0.000000 32 H 1.085194 0.000000 33 H 2.160468 2.496416 0.000000 34 O 3.624677 4.488873 2.525235 0.000000 35 C 4.806881 5.761346 3.942196 1.418689 0.000000 36 H 5.046817 6.041759 4.448681 2.089213 1.098078 37 H 5.045414 6.037657 4.445383 2.089100 1.098052 38 H 5.625566 6.501634 4.406337 2.013199 1.091498 39 H 3.879391 4.964510 4.301914 2.743580 2.550888 40 H 3.395899 4.290271 4.954007 4.586621 4.885175 41 H 3.437515 3.780954 5.552798 6.178507 6.848942 42 H 4.954431 4.908608 7.063422 8.050216 8.808522 36 37 38 39 40 36 H 0.000000 37 H 1.789600 0.000000 38 H 1.785474 1.785498 0.000000 39 H 2.347844 2.346753 3.634888 0.000000 40 H 4.685232 4.684083 5.973885 2.458686 0.000000 41 H 6.767105 6.732764 7.895729 4.683470 2.370585 42 H 8.597908 8.851019 9.827422 6.717429 4.434728 41 42 41 H 0.000000 42 H 2.355894 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 -1.414075 0.556764 0.290355 2 8 0 -0.035109 0.529118 -0.079147 3 6 0 0.734809 -0.191869 0.884489 4 8 0 0.276181 -1.524982 1.005299 5 6 0 -1.087485 -1.614045 1.423475 6 6 0 -1.956001 -0.866453 0.416895 7 1 0 -1.883148 -1.367818 -0.557648 8 8 0 -3.305931 -0.826999 0.868409 9 6 0 -4.172609 -0.119715 -0.008905 10 6 0 -3.690970 1.305708 -0.338757 11 6 0 -2.209524 1.323194 -0.750697 12 8 0 -1.810901 2.691001 -0.817683 13 1 0 -0.839284 2.693885 -0.839715 14 1 0 -2.092194 0.836571 -1.729077 15 8 0 -3.884016 2.099190 0.820152 16 1 0 -3.353064 2.900612 0.666904 17 1 0 -4.302354 1.676619 -1.173960 18 8 0 -4.333549 -0.779141 -1.239225 19 6 0 -4.991701 -2.035344 -1.136442 20 1 0 -4.419567 -2.743714 -0.526077 21 1 0 -5.993864 -1.919486 -0.697687 22 1 0 -5.086915 -2.421996 -2.153526 23 1 0 -5.121719 -0.064224 0.539952 24 1 0 -1.218791 -1.177401 2.426226 25 1 0 -1.332849 -2.677853 1.470416 26 6 0 2.169853 -0.204838 0.438491 27 6 0 3.130912 0.547319 1.108677 28 6 0 4.463488 0.566540 0.684879 29 6 0 4.837982 -0.184613 -0.434050 30 6 0 3.874547 -0.948006 -1.115084 31 6 0 2.557774 -0.954717 -0.682664 32 1 0 1.815953 -1.549974 -1.205173 33 1 0 4.189399 -1.525564 -1.978640 34 8 0 6.103176 -0.246263 -0.940538 35 6 0 7.122956 0.499639 -0.295280 36 1 0 6.908262 1.576389 -0.312377 37 1 0 7.262924 0.176673 0.744826 38 1 0 8.037464 0.305831 -0.858735 39 1 0 5.188108 1.159868 1.230331 40 1 0 2.847007 1.131683 1.981058 41 1 0 0.624637 0.315514 1.860171 42 1 0 -1.528527 1.061622 1.262305 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7128737 0.1160048 0.1098405 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 1916.1509959460 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-13362/537418/Gau-20642.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999967 -0.008048 -0.000378 0.000513 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) = -1110.14329081 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.000151716 0.000185285 0.000095998 2 8 -0.000397280 0.000086797 -0.000199867 3 6 0.000375708 -0.000085198 0.000334403 4 8 0.000021315 0.000187542 -0.000085531 5 6 0.000101552 -0.000009026 -0.000126942 6 6 0.000061740 -0.000107046 0.000902294 7 1 -0.000020706 -0.000057766 -0.000216432 8 8 0.000135263 -0.000225400 -0.000710961 9 6 0.000035518 0.000131306 0.000664938 10 6 -0.000217424 -0.000155403 -0.000082188 11 6 0.000176524 -0.000038533 0.000327292 12 8 -0.000223628 0.000158602 -0.000361432 13 1 0.000248798 0.000122066 -0.000128758 14 1 -0.000007054 0.000047164 0.000021900 15 8 -0.000022130 -0.000145676 -0.000166359 16 1 0.000085139 -0.000208831 0.000048943 17 1 -0.000032519 0.000019032 0.000016637 18 8 -0.000127941 0.000065686 -0.000191522 19 6 -0.000064787 0.000144830 0.000055554 20 1 0.000001391 -0.000018239 -0.000027669 21 1 -0.000001707 -0.000001003 -0.000005324 22 1 0.000018559 0.000052729 -0.000018987 23 1 0.000002840 -0.000042945 0.000028288 24 1 -0.000096881 -0.000014236 -0.000000771 25 1 0.000028844 0.000018684 -0.000020455 26 6 -0.000183114 -0.000136068 -0.000046178 27 6 0.000169097 0.000063481 0.000150132 28 6 0.000045397 -0.000000009 -0.000016927 29 6 -0.000011122 0.000087676 -0.000007002 30 6 0.000014739 -0.000059088 0.000108941 31 6 0.000052100 -0.000059488 -0.000130298 32 1 -0.000095548 -0.000032597 0.000025530 33 1 -0.000002323 -0.000000078 -0.000027403 34 8 0.000016048 -0.000019176 -0.000048185 35 6 -0.000000674 0.000016312 0.000031639 36 1 -0.000003485 -0.000010142 -0.000025045 37 1 0.000007836 -0.000007172 -0.000022951 38 1 -0.000000314 0.000003339 0.000003506 39 1 -0.000018937 -0.000012899 0.000024658 40 1 -0.000063991 -0.000018923 0.000004721 41 1 -0.000174517 0.000019904 -0.000100007 42 1 0.000015960 0.000054505 -0.000078182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902294 RMS 0.000166105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494806 RMS 0.000095225 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 5 6 7 DE= -1.22D-04 DEPred=-9.01D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.1405D+00 4.4551D-01 Trust test= 1.36D+00 RLast= 1.49D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00281 0.00532 0.00655 0.00684 0.00948 Eigenvalues --- 0.01359 0.01439 0.01475 0.01490 0.01557 Eigenvalues --- 0.01839 0.02019 0.02100 0.02648 0.02788 Eigenvalues --- 0.02790 0.02810 0.02817 0.02829 0.02837 Eigenvalues --- 0.02843 0.02853 0.03159 0.03960 0.04403 Eigenvalues --- 0.04840 0.04961 0.05040 0.05362 0.05465 Eigenvalues --- 0.05888 0.06113 0.06287 0.06488 0.06856 Eigenvalues --- 0.06884 0.07082 0.07199 0.07451 0.09008 Eigenvalues --- 0.09901 0.10043 0.10106 0.10397 0.10594 Eigenvalues --- 0.10663 0.11294 0.11430 0.12098 0.14215 Eigenvalues --- 0.15165 0.15859 0.15917 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16011 0.16073 0.16310 0.16706 0.18054 Eigenvalues --- 0.18739 0.19977 0.20252 0.21225 0.22008 Eigenvalues --- 0.22885 0.23190 0.23857 0.24951 0.24996 Eigenvalues --- 0.25072 0.25236 0.27271 0.27730 0.28239 Eigenvalues --- 0.29091 0.30479 0.30954 0.31614 0.31678 Eigenvalues --- 0.31702 0.31743 0.31764 0.31808 0.31873 Eigenvalues --- 0.31969 0.32008 0.32020 0.32045 0.32060 Eigenvalues --- 0.32428 0.33237 0.33276 0.33319 0.33438 Eigenvalues --- 0.37004 0.37497 0.37933 0.38142 0.40109 Eigenvalues --- 0.41745 0.42759 0.43069 0.43186 0.44015 Eigenvalues --- 0.44619 0.49915 0.50253 0.50369 0.55241 Eigenvalues --- 0.56178 0.56479 0.57461 0.58823 0.59488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-4.53539602D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36329 -0.19785 -0.10972 -0.04377 -0.01195 Iteration 1 RMS(Cart)= 0.02486068 RMS(Int)= 0.00019064 Iteration 2 RMS(Cart)= 0.00033077 RMS(Int)= 0.00001437 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69830 -0.00010 0.00011 -0.00035 -0.00025 2.69805 R2 2.88778 -0.00022 -0.00043 -0.00070 -0.00117 2.88661 R3 2.86837 -0.00008 0.00050 -0.00034 0.00015 2.86851 R4 2.08099 0.00000 -0.00005 0.00004 -0.00001 2.08098 R5 2.69986 0.00025 0.00025 0.00067 0.00092 2.70078 R6 2.67390 0.00023 -0.00060 0.00088 0.00029 2.67418 R7 2.83990 0.00004 -0.00085 0.00045 -0.00040 2.83950 R8 2.08858 -0.00004 -0.00003 -0.00012 -0.00016 2.08842 R9 2.70065 0.00004 -0.00033 0.00030 -0.00002 2.70063 R10 2.88232 -0.00007 0.00084 -0.00073 0.00011 2.88243 R11 2.08163 -0.00003 -0.00004 -0.00013 -0.00017 2.08146 R12 2.06499 0.00003 -0.00006 0.00012 0.00005 2.06505 R13 2.07561 -0.00014 0.00016 -0.00056 -0.00040 2.07521 R14 2.69094 0.00049 -0.00053 0.00156 0.00103 2.69197 R15 2.68651 0.00014 0.00064 0.00001 0.00066 2.68717 R16 2.91080 0.00006 -0.00013 0.00016 0.00005 2.91085 R17 2.65534 0.00023 -0.00017 0.00063 0.00046 2.65580 R18 2.07452 -0.00003 -0.00005 -0.00011 -0.00016 2.07436 R19 2.90593 -0.00015 0.00047 -0.00066 -0.00019 2.90575 R20 2.67912 0.00036 -0.00044 0.00108 0.00064 2.67976 R21 2.07778 0.00003 0.00010 0.00006 0.00016 2.07794 R22 2.69528 -0.00035 0.00012 -0.00091 -0.00079 2.69449 R23 2.07680 0.00005 -0.00017 0.00022 0.00005 2.07686 R24 1.83657 -0.00008 0.00057 -0.00027 0.00030 1.83687 R25 1.83962 0.00015 0.00017 0.00030 0.00047 1.84009 R26 2.68699 0.00013 -0.00019 0.00042 0.00023 2.68722 R27 2.07153 -0.00001 -0.00006 -0.00003 -0.00009 2.07145 R28 2.07892 0.00001 -0.00002 0.00001 -0.00000 2.07892 R29 2.06407 0.00002 0.00002 0.00004 0.00006 2.06412 R30 2.63108 0.00007 -0.00058 0.00043 -0.00015 2.63094 R31 2.65221 -0.00007 -0.00017 0.00005 -0.00012 2.65210 R32 2.64273 -0.00003 -0.00023 0.00014 -0.00009 2.64264 R33 2.05549 -0.00001 -0.00005 -0.00001 -0.00006 2.05543 R34 2.64324 -0.00004 -0.00047 0.00019 -0.00029 2.64295 R35 2.04809 0.00001 -0.00002 0.00004 0.00002 2.04811 R36 2.65558 -0.00008 -0.00023 0.00005 -0.00018 2.65540 R37 2.57797 -0.00006 -0.00008 -0.00012 -0.00020 2.57777 R38 2.61911 0.00006 -0.00050 0.00037 -0.00013 2.61898 R39 2.05141 -0.00002 0.00002 -0.00008 -0.00006 2.05134 R40 2.05072 -0.00001 0.00008 -0.00007 0.00001 2.05073 R41 2.68093 -0.00001 -0.00001 -0.00000 -0.00001 2.68092 R42 2.07507 0.00002 -0.00008 0.00007 -0.00001 2.07505 R43 2.07502 0.00001 -0.00007 0.00006 -0.00001 2.07501 R44 2.06263 0.00000 0.00005 -0.00004 0.00002 2.06265 A1 1.92397 0.00011 0.00289 -0.00046 0.00241 1.92638 A2 1.91601 -0.00012 -0.00033 -0.00033 -0.00063 1.91538 A3 1.91522 0.00005 -0.00071 0.00080 0.00009 1.91530 A4 1.91900 0.00005 -0.00044 0.00097 0.00050 1.91950 A5 1.89340 -0.00008 -0.00079 -0.00089 -0.00167 1.89172 A6 1.89589 -0.00001 -0.00067 -0.00008 -0.00075 1.89514 A7 1.93442 -0.00007 -0.00217 0.00010 -0.00214 1.93228 A8 1.93732 -0.00005 -0.00151 0.00015 -0.00141 1.93591 A9 1.89524 0.00010 0.00056 0.00082 0.00140 1.89663 A10 1.88603 -0.00010 0.00043 -0.00163 -0.00120 1.88483 A11 1.90363 0.00007 -0.00008 0.00084 0.00078 1.90441 A12 1.90164 -0.00005 0.00091 -0.00099 -0.00008 1.90156 A13 1.94029 0.00003 -0.00033 0.00081 0.00048 1.94076 A14 1.97467 -0.00004 -0.00067 0.00002 -0.00071 1.97396 A15 1.89620 -0.00000 0.00013 -0.00064 -0.00057 1.89563 A16 1.93414 0.00002 0.00058 -0.00023 0.00035 1.93450 A17 1.86241 0.00002 -0.00045 0.00082 0.00039 1.86280 A18 1.91621 -0.00008 0.00085 -0.00124 -0.00039 1.91582 A19 1.95806 0.00002 -0.00117 0.00095 -0.00019 1.95786 A20 1.89655 0.00003 0.00004 0.00040 0.00044 1.89699 A21 1.88515 0.00004 0.00146 -0.00079 0.00061 1.88576 A22 1.90512 0.00005 0.00109 0.00061 0.00170 1.90681 A23 1.91414 -0.00010 -0.00219 -0.00042 -0.00263 1.91151 A24 1.90080 0.00005 -0.00035 0.00175 0.00140 1.90220 A25 1.92212 0.00002 -0.00013 0.00001 -0.00007 1.92205 A26 1.93570 -0.00006 0.00020 -0.00113 -0.00094 1.93476 A27 1.97800 -0.00013 -0.00001 -0.00081 -0.00085 1.97714 A28 1.98442 0.00002 0.00044 -0.00020 0.00020 1.98462 A29 1.95701 0.00015 -0.00132 0.00305 0.00174 1.95875 A30 1.81696 -0.00006 0.00037 -0.00159 -0.00122 1.81573 A31 1.85730 0.00005 -0.00039 0.00141 0.00103 1.85833 A32 1.90776 -0.00011 0.00037 -0.00182 -0.00144 1.90632 A33 1.94170 -0.00006 0.00062 -0.00108 -0.00046 1.94124 A34 1.94886 -0.00013 -0.00018 -0.00140 -0.00160 1.94727 A35 1.87581 0.00005 0.00168 -0.00037 0.00131 1.87712 A36 1.87651 0.00005 -0.00159 0.00119 -0.00039 1.87612 A37 1.92175 0.00002 -0.00073 0.00033 -0.00038 1.92137 A38 1.90537 0.00001 0.00132 -0.00055 0.00076 1.90613 A39 1.93523 -0.00001 -0.00054 0.00083 0.00028 1.93551 A40 1.89167 0.00017 -0.00251 0.00181 -0.00073 1.89094 A41 1.94979 0.00009 -0.00150 0.00069 -0.00079 1.94899 A42 1.90822 -0.00010 0.00207 -0.00068 0.00138 1.90960 A43 1.86788 -0.00034 0.00324 -0.00427 -0.00102 1.86686 A44 1.91378 0.00008 -0.00048 0.00123 0.00075 1.91453 A45 1.93156 0.00010 -0.00087 0.00123 0.00036 1.93191 A46 1.85805 -0.00043 -0.00199 -0.00238 -0.00437 1.85368 A47 1.83155 0.00025 -0.00244 0.00255 0.00011 1.83166 A48 1.98704 0.00021 -0.00039 0.00105 0.00067 1.98771 A49 1.94934 -0.00002 -0.00009 -0.00011 -0.00020 1.94914 A50 1.93633 -0.00002 0.00002 -0.00022 -0.00021 1.93612 A51 1.86062 0.00010 -0.00008 0.00075 0.00066 1.86128 A52 1.89805 -0.00002 0.00043 -0.00046 -0.00003 1.89802 A53 1.91264 -0.00001 -0.00018 0.00014 -0.00004 1.91259 A54 1.90630 -0.00002 -0.00012 -0.00006 -0.00018 1.90612 A55 2.10787 0.00015 0.00069 0.00050 0.00118 2.10905 A56 2.10090 -0.00009 -0.00071 -0.00018 -0.00090 2.10000 A57 2.07415 -0.00007 0.00009 -0.00028 -0.00019 2.07396 A58 2.11682 0.00004 -0.00023 0.00027 0.00005 2.11686 A59 2.08992 -0.00002 0.00041 -0.00024 0.00017 2.09009 A60 2.07645 -0.00002 -0.00018 -0.00003 -0.00021 2.07623 A61 2.08307 -0.00001 0.00034 -0.00024 0.00010 2.08316 A62 2.08529 0.00003 -0.00060 0.00046 -0.00014 2.08515 A63 2.11482 -0.00002 0.00026 -0.00022 0.00005 2.11487 A64 2.08961 0.00001 -0.00028 0.00021 -0.00007 2.08954 A65 2.17678 -0.00007 0.00026 -0.00043 -0.00017 2.17661 A66 2.01679 0.00006 0.00002 0.00023 0.00025 2.01703 A67 2.09761 -0.00001 0.00012 -0.00013 -0.00001 2.09760 A68 2.06655 0.00002 0.00020 0.00008 0.00029 2.06684 A69 2.11902 -0.00002 -0.00032 0.00005 -0.00028 2.11874 A70 2.10510 0.00003 -0.00004 0.00017 0.00014 2.10524 A71 2.08147 0.00001 0.00031 -0.00004 0.00027 2.08174 A72 2.09657 -0.00004 -0.00026 -0.00013 -0.00039 2.09618 A73 2.06465 -0.00007 0.00008 -0.00034 -0.00026 2.06439 A74 1.94758 -0.00002 0.00001 -0.00013 -0.00012 1.94746 A75 1.94745 -0.00001 0.00003 -0.00011 -0.00008 1.94737 A76 1.84846 0.00001 0.00008 0.00005 0.00012 1.84859 A77 1.90507 -0.00001 0.00037 -0.00033 0.00004 1.90511 A78 1.90698 0.00002 -0.00024 0.00028 0.00004 1.90702 A79 1.90705 0.00001 -0.00028 0.00029 0.00000 1.90705 D1 -1.02161 -0.00002 0.00143 -0.00088 0.00058 -1.02103 D2 -3.13811 -0.00008 0.00034 -0.00157 -0.00118 -3.13929 D3 1.06266 -0.00002 0.00181 -0.00176 0.00007 1.06272 D4 0.98197 0.00010 -0.00602 0.00331 -0.00272 0.97925 D5 -1.08226 -0.00001 -0.00700 0.00133 -0.00570 -1.08795 D6 3.07698 0.00009 -0.00656 0.00260 -0.00396 3.07302 D7 3.09668 0.00005 -0.00486 0.00323 -0.00162 3.09506 D8 1.03246 -0.00005 -0.00584 0.00124 -0.00459 1.02786 D9 -1.09149 0.00004 -0.00540 0.00252 -0.00286 -1.09435 D10 -1.11550 0.00003 -0.00640 0.00317 -0.00323 -1.11873 D11 3.10346 -0.00008 -0.00738 0.00118 -0.00621 3.09726 D12 0.97952 0.00002 -0.00694 0.00246 -0.00447 0.97504 D13 3.11938 0.00017 0.00847 -0.00234 0.00609 3.12547 D14 -1.11005 -0.00009 0.00999 -0.00604 0.00393 -1.10612 D15 1.03400 0.00003 0.00933 -0.00449 0.00482 1.03882 D16 0.99990 0.00008 0.00537 -0.00217 0.00318 1.00308 D17 3.05365 -0.00018 0.00689 -0.00588 0.00102 3.05467 D18 -1.08548 -0.00006 0.00623 -0.00433 0.00191 -1.08357 D19 -1.06958 0.00015 0.00699 -0.00161 0.00537 -1.06421 D20 0.98418 -0.00011 0.00851 -0.00531 0.00320 0.98738 D21 3.12823 0.00001 0.00785 -0.00377 0.00409 3.13232 D22 1.03649 -0.00008 0.00464 -0.00182 0.00280 1.03929 D23 3.12896 0.00003 0.00398 -0.00017 0.00379 3.13275 D24 -1.04773 0.00007 0.00415 0.00032 0.00447 -1.04326 D25 -1.05123 0.00005 -0.00749 0.00190 -0.00559 -1.05682 D26 -3.13869 -0.00008 -0.00720 0.00026 -0.00694 3.13755 D27 1.02362 -0.00014 -0.00731 -0.00064 -0.00796 1.01566 D28 1.89694 0.00008 0.02303 0.01338 0.03643 1.93337 D29 -1.21950 0.00003 0.02018 0.01135 0.03154 -1.18796 D30 -2.27290 0.00012 0.02148 0.01456 0.03603 -2.23687 D31 0.89384 0.00007 0.01862 0.01253 0.03114 0.92498 D32 -0.17568 0.00012 0.02235 0.01439 0.03674 -0.13894 D33 2.99107 0.00007 0.01950 0.01235 0.03185 3.02292 D34 1.01569 -0.00000 0.00127 0.00077 0.00201 1.01770 D35 -1.09097 0.00008 -0.00021 0.00286 0.00264 -1.08833 D36 3.13031 0.00003 -0.00031 0.00202 0.00169 3.13200 D37 -0.95632 -0.00004 0.00585 -0.00315 0.00271 -0.95361 D38 1.11066 0.00006 0.00776 -0.00189 0.00587 1.11654 D39 -3.04631 0.00004 0.00769 -0.00216 0.00557 -3.04074 D40 1.16138 -0.00007 0.00716 -0.00459 0.00255 1.16393 D41 -3.05482 0.00004 0.00906 -0.00334 0.00571 -3.04911 D42 -0.92861 0.00002 0.00900 -0.00360 0.00541 -0.92320 D43 -3.01108 -0.00007 0.00702 -0.00431 0.00271 -3.00838 D44 -0.94410 0.00003 0.00892 -0.00306 0.00586 -0.93823 D45 1.18211 0.00001 0.00886 -0.00332 0.00556 1.18767 D46 1.04819 0.00004 0.00122 0.00093 0.00214 1.05033 D47 3.12050 0.00003 0.00158 -0.00029 0.00124 3.12174 D48 -1.05733 0.00007 0.00118 0.00118 0.00234 -1.05498 D49 -0.93709 -0.00015 0.00101 -0.00386 -0.00285 -0.93994 D50 1.17081 0.00004 -0.00019 0.00015 -0.00003 1.17077 D51 -3.01149 0.00001 0.00009 -0.00052 -0.00042 -3.01191 D52 0.84522 0.00012 -0.00077 0.00243 0.00167 0.84689 D53 -1.26410 0.00014 -0.00086 0.00311 0.00225 -1.26185 D54 2.93483 0.00010 -0.00028 0.00169 0.00142 2.93624 D55 -1.31775 -0.00011 0.00091 -0.00235 -0.00143 -1.31918 D56 2.85612 -0.00010 0.00082 -0.00167 -0.00084 2.85527 D57 0.77186 -0.00014 0.00141 -0.00309 -0.00168 0.77018 D58 2.86689 -0.00001 0.00019 -0.00088 -0.00069 2.86621 D59 0.75758 0.00000 0.00010 -0.00020 -0.00010 0.75748 D60 -1.32669 -0.00004 0.00069 -0.00162 -0.00094 -1.32762 D61 1.13940 -0.00004 0.00070 0.00055 0.00126 1.14065 D62 -2.96391 0.00012 0.00012 0.00325 0.00336 -2.96055 D63 -0.88743 -0.00001 0.00067 0.00131 0.00198 -0.88545 D64 -0.87297 -0.00002 -0.00179 0.00076 -0.00101 -0.87398 D65 -2.97836 -0.00002 -0.00047 0.00137 0.00091 -2.97745 D66 1.20891 0.00002 -0.00107 0.00173 0.00066 1.20957 D67 1.20936 -0.00002 -0.00027 -0.00038 -0.00065 1.20871 D68 -0.89603 -0.00003 0.00105 0.00022 0.00127 -0.89476 D69 -2.99195 0.00001 0.00045 0.00058 0.00103 -2.99092 D70 -2.94548 -0.00001 -0.00055 0.00050 -0.00004 -2.94553 D71 1.23231 -0.00001 0.00076 0.00110 0.00188 1.23419 D72 -0.86360 0.00003 0.00017 0.00146 0.00163 -0.86197 D73 2.87347 -0.00013 -0.00641 -0.00354 -0.00996 2.86351 D74 0.74717 -0.00002 -0.00681 -0.00180 -0.00861 0.73856 D75 -1.36338 -0.00004 -0.00763 -0.00187 -0.00950 -1.37287 D76 0.81407 -0.00012 -0.04651 0.00780 -0.03870 0.77537 D77 2.88205 -0.00007 -0.04839 0.00773 -0.04066 2.84139 D78 -1.31663 -0.00013 -0.04749 0.00732 -0.04017 -1.35681 D79 -1.08944 0.00005 0.00562 0.00025 0.00587 -1.08357 D80 1.03128 -0.00000 0.00612 -0.00057 0.00556 1.03683 D81 3.10503 0.00001 0.00594 -0.00032 0.00562 3.11065 D82 -3.11646 -0.00007 -0.00272 -0.00236 -0.00509 -3.12155 D83 0.02783 -0.00008 -0.00255 -0.00276 -0.00531 0.02251 D84 0.00036 -0.00002 0.00008 -0.00036 -0.00028 0.00008 D85 -3.13854 -0.00003 0.00025 -0.00076 -0.00051 -3.13905 D86 3.11784 0.00007 0.00257 0.00221 0.00478 3.12262 D87 -0.03354 0.00009 0.00336 0.00306 0.00642 -0.02712 D88 0.00092 0.00002 -0.00024 0.00021 -0.00003 0.00089 D89 3.13273 0.00004 0.00055 0.00105 0.00161 3.13433 D90 -0.00007 0.00001 0.00016 -0.00006 0.00010 0.00004 D91 -3.13815 -0.00000 -0.00013 -0.00026 -0.00039 -3.13854 D92 3.13885 0.00001 -0.00001 0.00034 0.00033 3.13918 D93 0.00077 0.00000 -0.00030 0.00014 -0.00016 0.00061 D94 -0.00149 0.00002 -0.00024 0.00063 0.00039 -0.00110 D95 -3.14082 0.00000 -0.00036 0.00030 -0.00006 -3.14088 D96 3.13654 0.00003 0.00005 0.00083 0.00088 3.13742 D97 -0.00279 0.00001 -0.00007 0.00050 0.00043 -0.00236 D98 0.00276 -0.00002 0.00009 -0.00078 -0.00070 0.00207 D99 -3.13793 -0.00002 -0.00014 -0.00053 -0.00068 -3.13860 D100 -3.14089 -0.00001 0.00019 -0.00048 -0.00029 -3.14118 D101 0.00160 -0.00001 -0.00004 -0.00023 -0.00027 0.00133 D102 0.00076 0.00001 -0.00042 0.00043 0.00000 0.00076 D103 -3.13865 -0.00000 -0.00053 0.00011 -0.00043 -3.13908 D104 -0.00248 0.00001 0.00016 0.00036 0.00052 -0.00197 D105 -3.13421 -0.00002 -0.00064 -0.00049 -0.00114 -3.13534 D106 3.13818 0.00000 0.00039 0.00010 0.00050 3.13868 D107 0.00646 -0.00002 -0.00041 -0.00075 -0.00116 0.00530 D108 -1.06837 0.00002 0.00013 0.00020 0.00032 -1.06805 D109 1.06805 -0.00002 0.00064 -0.00041 0.00023 1.06828 D110 3.14144 0.00000 0.00036 -0.00010 0.00027 -3.14148 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.137376 0.001800 NO RMS Displacement 0.024803 0.001200 NO Predicted change in Energy=-2.252846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083607 -0.175580 -0.222840 2 8 0 0.251923 -0.375311 1.180814 3 6 0 1.638947 -0.437012 1.519843 4 8 0 2.301993 0.758687 1.154833 5 6 0 2.240953 1.028066 -0.247334 6 6 0 0.775940 1.112787 -0.663448 7 1 0 0.308941 1.966884 -0.155142 8 8 0 0.675202 1.247550 -2.078004 9 6 0 -0.667386 1.306900 -2.542747 10 6 0 -1.539161 0.128261 -2.069983 11 6 0 -1.395495 -0.110220 -0.557744 12 8 0 -2.056237 -1.339570 -0.265838 13 1 0 -1.733306 -1.620615 0.606843 14 1 0 -1.858555 0.719996 -0.006225 15 8 0 -1.125647 -1.023717 -2.786134 16 1 0 -1.500632 -1.774486 -2.292284 17 1 0 -2.585201 0.378047 -2.299161 18 8 0 -1.322441 2.478865 -2.127400 19 6 0 -0.777418 3.670087 -2.680628 20 1 0 0.264930 3.818259 -2.375462 21 1 0 -0.824757 3.650541 -3.779551 22 1 0 -1.388552 4.495685 -2.309150 23 1 0 -0.572568 1.270707 -3.635749 24 1 0 2.745908 0.234917 -0.821052 25 1 0 2.771120 1.969645 -0.410146 26 6 0 1.762932 -0.634972 3.004176 27 6 0 2.230882 -1.837367 3.527222 28 6 0 2.327610 -2.040215 4.907472 29 6 0 1.946790 -1.015208 5.779476 30 6 0 1.474607 0.201989 5.259870 31 6 0 1.383944 0.386122 3.889245 32 1 0 1.024586 1.328762 3.489306 33 1 0 1.187475 0.984101 5.955728 34 8 0 1.996764 -1.094509 7.140347 35 6 0 2.467811 -2.297401 7.726713 36 1 0 1.834311 -3.152993 7.457637 37 1 0 3.504428 -2.510440 7.433881 38 1 0 2.423242 -2.141697 8.806136 39 1 0 2.698643 -2.986945 5.282559 40 1 0 2.530935 -2.638038 2.854942 41 1 0 2.088733 -1.280502 0.965259 42 1 0 0.531513 -1.016805 -0.774545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427749 0.000000 3 C 2.350398 1.429190 0.000000 4 O 2.773458 2.342949 1.415118 0.000000 5 C 2.470527 2.822288 2.373137 1.429113 0.000000 6 C 1.527531 2.427000 2.813080 2.400077 1.525317 7 H 2.155345 2.697018 3.217640 2.673580 2.150012 8 O 2.411829 3.665070 4.087916 3.651941 2.418905 9 C 2.853719 4.188063 4.986486 4.773871 3.715522 10 C 2.477425 3.745564 4.827707 5.054833 4.291964 11 C 1.517951 2.409739 3.692018 4.166454 3.823062 12 O 2.436319 2.889671 4.202101 5.041344 4.906310 13 H 2.465294 2.412749 3.688709 4.716461 4.851790 14 H 2.149644 2.657607 3.987489 4.319688 4.118131 15 O 2.958396 4.249095 5.150596 5.518777 4.689276 16 H 3.057599 4.134193 5.116454 5.723594 5.102506 17 H 3.426390 4.552696 5.752611 5.996634 5.284342 18 O 3.556740 4.644267 5.529425 5.183491 4.282200 19 C 4.644486 5.686433 6.352247 5.715749 4.691669 20 H 4.540641 5.498482 5.930317 5.096429 4.027254 21 H 5.302313 6.478575 7.131725 6.518246 5.362136 22 H 5.323595 6.212697 6.939628 6.291618 5.426672 23 H 3.764340 5.156398 5.864062 5.610253 4.410910 24 H 2.759386 3.255734 2.675189 2.091773 1.101461 25 H 3.443807 3.791613 3.286133 2.033632 1.092775 26 C 3.666716 2.382272 1.502599 2.377591 3.683275 27 C 4.629826 3.399929 2.518125 3.517496 4.738995 28 C 5.901908 4.579122 3.810584 4.681539 5.999490 29 C 6.340680 4.942644 4.309705 4.965903 6.370553 30 C 5.668999 4.297317 3.797780 4.224430 5.621298 31 C 4.349210 3.032631 2.521239 2.908372 4.272920 32 H 4.114428 2.971533 2.715545 2.721492 3.941122 33 H 6.382640 5.052036 4.679794 4.933716 6.292037 34 O 7.662971 6.251220 5.670133 6.273267 7.690435 35 C 8.566326 7.173101 6.532480 7.249605 8.642663 36 H 8.421382 7.044003 6.532390 7.432718 8.775716 37 H 8.705111 7.364673 6.538728 7.180493 8.550933 38 H 9.532152 8.122825 7.524038 8.183482 9.594058 39 H 6.712049 5.443472 4.667242 5.587953 6.849052 40 H 4.639595 3.621675 2.724453 3.805328 4.811291 41 H 2.579333 2.059054 1.105145 2.059056 2.612095 42 H 1.101207 2.076804 2.612812 3.163775 2.716916 6 7 8 9 10 6 C 0.000000 7 H 1.098156 0.000000 8 O 1.424527 2.085423 0.000000 9 C 2.377527 2.662602 1.421988 0.000000 10 C 2.882243 3.234599 2.481184 1.540353 0.000000 11 C 2.494404 2.716902 2.905601 2.545312 1.537655 12 O 3.767409 4.066812 4.175870 3.757263 2.382611 13 H 3.921918 4.197802 4.608219 4.430176 3.203383 14 H 2.743499 2.504984 3.315193 2.863090 2.170544 15 O 3.561808 4.233658 2.983815 2.387680 1.418069 16 H 4.021471 4.673305 3.729995 3.201870 1.916076 17 H 3.809549 3.936658 3.381593 2.144788 1.099597 18 O 2.900435 2.610236 2.347159 1.405386 2.361271 19 C 3.608562 3.234062 2.888243 2.369762 3.673918 20 H 3.242176 2.891254 2.620182 2.684049 4.118756 21 H 4.325797 4.154071 3.304467 2.654637 3.979880 22 H 4.340203 3.730424 3.855242 3.277650 4.376559 23 H 3.267718 3.657368 1.996004 1.097703 2.165896 24 H 2.162468 3.062998 2.625486 3.970385 4.464641 25 H 2.186118 2.475351 2.774175 4.100067 4.972352 26 C 4.180942 4.343390 5.527711 6.359691 6.101920 27 C 5.327474 5.632583 6.584482 7.425019 7.028913 28 C 6.586672 6.764757 7.895361 8.699365 8.266746 29 C 6.885530 6.840696 8.275083 9.026932 8.664490 30 C 6.033522 5.813432 7.454975 8.166382 7.925590 31 C 4.650239 4.473422 6.070621 6.813686 6.642548 32 H 4.165794 3.768468 5.578854 6.264896 6.238566 33 H 6.633206 6.251434 8.054358 8.704527 8.519334 34 O 8.201328 8.089811 9.602592 10.326024 9.941233 35 C 9.213393 9.217835 10.578875 11.326176 10.858864 36 H 9.234124 9.300231 10.565830 11.231955 10.626499 37 H 9.281118 9.372878 10.611454 11.467747 11.078085 38 H 10.147822 10.082421 11.532873 12.257323 11.795903 39 H 7.473927 7.734320 8.729442 9.539533 9.040098 40 H 5.433945 5.933226 6.547937 7.411264 6.962253 41 H 3.178670 3.868912 4.201257 5.157223 4.935476 42 H 2.146451 3.055422 2.616669 3.156502 2.697597 11 12 13 14 15 11 C 0.000000 12 O 1.425864 0.000000 13 H 1.936923 0.972031 0.000000 14 H 1.099025 2.085255 2.422808 0.000000 15 O 2.423431 2.705116 3.498262 3.362378 0.000000 16 H 2.406130 2.145771 2.912517 3.402442 0.973733 17 H 2.164795 2.713745 3.628393 2.429506 2.081438 18 O 3.028617 4.310952 4.944758 2.807209 3.569417 19 C 4.379427 5.706422 6.301803 4.126055 4.707886 20 H 4.636169 6.036682 6.516782 4.440913 5.054413 21 H 4.984888 6.226068 6.917442 4.888233 4.788120 22 H 4.927660 6.218611 6.784615 4.447493 5.546208 23 H 3.472504 4.513437 5.263710 3.889793 2.508410 24 H 4.164093 5.084079 5.054230 4.701097 4.520469 25 H 4.659218 5.854494 5.849281 4.812345 5.458052 26 C 4.789394 5.076958 4.352284 4.900369 6.482492 27 C 5.728926 5.745824 4.928527 5.979034 7.196303 28 C 6.888757 6.817049 5.929799 7.020481 8.494105 29 C 7.221511 7.257772 6.376970 7.139041 9.099979 30 C 6.494582 6.736224 5.938286 6.253803 8.544112 31 C 5.267575 5.663707 4.951606 5.079366 7.269552 32 H 4.930119 5.541893 4.961188 4.571852 7.038381 33 H 7.091868 7.391143 6.627675 6.700219 9.262938 34 O 8.469761 8.446209 7.541676 8.320421 10.406224 35 C 9.398995 9.233922 8.294574 9.360580 11.182807 36 H 9.161683 8.836115 7.874608 9.184037 10.873363 37 H 9.676588 9.569619 8.650670 9.723810 11.317979 38 H 10.314645 10.149377 9.207433 10.206898 12.174778 39 H 7.690686 7.490490 6.585693 7.904473 9.142388 40 H 5.783868 5.698019 4.926748 6.223365 6.913635 41 H 3.978560 4.324333 3.853845 4.530657 4.946829 42 H 2.140621 2.656955 2.720703 3.052739 2.606284 16 17 18 19 20 16 H 0.000000 17 H 2.410339 0.000000 18 O 4.260273 2.457132 0.000000 19 C 5.506108 3.775066 1.422013 0.000000 20 H 5.865401 4.468123 2.091712 1.096162 0.000000 21 H 5.665658 3.999991 2.085693 1.100115 1.785220 22 H 6.271195 4.288007 2.026072 1.092287 1.788101 23 H 3.455343 2.575655 2.072938 2.590607 2.963064 24 H 4.922938 5.534077 4.826314 5.260442 4.627288 25 H 5.984048 5.898452 4.468278 4.542986 3.682504 26 C 6.324700 6.932377 6.748968 7.569934 7.142533 27 C 6.913379 7.877147 7.951774 8.827192 8.407898 28 C 8.158587 9.050926 9.123287 9.991397 9.571703 29 C 8.809911 9.367202 9.242029 10.047222 9.627776 30 C 8.354252 8.582073 8.220669 8.952700 8.534579 31 C 7.155439 7.351908 6.921279 7.656314 7.230375 32 H 7.030908 6.887726 6.195051 6.840841 6.416399 33 H 9.103045 9.096350 8.594822 9.255376 8.848293 34 O 10.083089 10.595618 10.472691 11.262727 10.848280 35 C 10.788989 11.541624 11.588022 12.428000 12.012824 36 H 10.396302 11.278095 11.556636 12.496398 12.155293 37 H 10.963145 11.838878 11.815664 12.603032 12.114867 38 H 11.777375 12.440307 12.446764 13.265248 12.853308 39 H 8.745411 9.834869 10.047472 10.945841 10.529913 40 H 6.594936 7.863611 8.115104 9.021096 8.612530 41 H 4.872283 5.937413 5.944197 6.783483 6.362707 42 H 2.647116 3.739515 4.181755 5.226224 5.100182 21 22 23 24 25 21 H 0.000000 22 H 1.787235 0.000000 23 H 2.397475 3.581365 0.000000 24 H 5.759241 6.120649 4.472993 0.000000 25 H 5.206595 5.223980 4.698221 1.782908 0.000000 26 C 8.430937 8.030375 7.292103 4.044170 4.411129 27 C 9.635507 9.341899 8.296240 4.844284 5.503459 28 C 10.852948 10.421491 9.610403 6.177959 6.674784 29 C 10.992073 10.340228 10.010945 6.765232 6.921003 30 C 9.944381 9.160981 9.190491 6.212479 6.079033 31 C 8.622367 7.936961 7.825341 4.905579 4.787125 32 H 7.851561 7.033828 7.302101 4.768504 4.320513 33 H 10.292455 9.342128 9.755835 6.993907 6.633520 34 O 12.236039 11.489283 11.327840 8.106322 8.185268 35 C 13.364622 12.717551 12.291494 8.919319 9.192831 36 H 13.402727 12.817147 12.182996 8.991419 9.435096 37 H 13.507056 12.959695 12.387722 8.732482 9.062983 38 H 14.230215 13.495711 13.244617 9.921449 10.097723 39 H 11.772527 11.416171 10.409834 6.901934 7.548505 40 H 9.737729 9.639513 8.187739 4.670439 5.652364 41 H 7.437528 7.495172 5.895800 2.432957 3.594558 42 H 5.714337 6.035661 3.825989 2.544114 3.750669 26 27 28 29 30 26 C 0.000000 27 C 1.392232 0.000000 28 C 2.432305 1.398425 0.000000 29 C 2.807254 2.414395 1.398590 0.000000 30 C 2.423178 2.780826 2.424722 1.405175 0.000000 31 C 1.403429 2.406713 2.795425 2.419400 1.385907 32 H 2.153313 3.388357 3.880602 3.404341 2.146400 33 H 3.415291 3.866138 3.397828 2.145894 1.085524 34 O 4.168185 3.696123 2.447356 1.364095 2.343021 35 C 5.055975 4.231252 2.834417 2.388978 3.649482 36 H 5.116527 4.163689 2.825767 2.720110 4.026843 37 H 5.115904 4.163764 2.826438 2.720112 4.025390 38 H 6.030670 5.291177 3.901157 3.264454 4.355316 39 H 3.405637 2.149777 1.083815 2.167938 3.415857 40 H 2.150435 1.087688 2.147467 3.395247 3.868496 41 H 2.163340 2.625635 4.021849 4.823610 4.584607 42 H 3.992608 4.697486 6.046375 6.705088 6.228086 31 32 33 34 35 31 C 0.000000 32 H 1.085200 0.000000 33 H 2.160216 2.495709 0.000000 34 O 3.624566 4.488594 2.525646 0.000000 35 C 4.806477 5.760866 3.942576 1.418683 0.000000 36 H 5.045948 6.040648 4.448558 2.089119 1.098072 37 H 5.044895 6.037281 4.445787 2.089037 1.098049 38 H 5.625463 6.501462 4.407103 2.013291 1.091506 39 H 3.879090 4.964227 4.301859 2.743233 2.550028 40 H 3.395720 4.290338 4.953751 4.586123 4.884073 41 H 3.438613 3.783052 5.553871 6.178573 6.847996 42 H 4.944268 4.891343 7.051985 8.049753 8.812523 36 37 38 39 40 36 H 0.000000 37 H 1.789618 0.000000 38 H 1.785500 1.785503 0.000000 39 H 2.346403 2.346174 3.633991 0.000000 40 H 4.683510 4.683018 5.972828 2.458290 0.000000 41 H 6.761799 6.734984 7.895120 4.682203 2.368406 42 H 8.604034 8.857055 9.830233 6.728032 4.449635 41 42 41 H 0.000000 42 H 2.349763 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 -1.415156 0.552428 0.284829 2 8 0 -0.037647 0.529355 -0.089874 3 6 0 0.735459 -0.193130 0.870806 4 8 0 0.279919 -1.528032 0.985171 5 6 0 -1.081349 -1.621459 1.410125 6 6 0 -1.955834 -0.870625 0.411068 7 1 0 -1.892646 -1.369896 -0.564986 8 8 0 -3.302718 -0.828878 0.873063 9 6 0 -4.174123 -0.119551 0.001537 10 6 0 -3.693951 1.306312 -0.328675 11 6 0 -2.215442 1.321357 -0.750772 12 8 0 -1.815479 2.688394 -0.816554 13 1 0 -0.843494 2.687463 -0.807188 14 1 0 -2.105186 0.836909 -1.731083 15 8 0 -3.876896 2.098896 0.832902 16 1 0 -3.338771 2.895963 0.680386 17 1 0 -4.311116 1.678953 -1.158953 18 8 0 -4.346488 -0.776937 -1.228603 19 6 0 -5.008768 -2.030919 -1.123545 20 1 0 -4.437873 -2.740486 -0.513492 21 1 0 -6.009625 -1.911083 -0.682890 22 1 0 -5.107579 -2.418654 -2.139906 23 1 0 -5.118795 -0.063068 0.557735 24 1 0 -1.208622 -1.189165 2.415182 25 1 0 -1.325073 -2.685832 1.453315 26 6 0 2.170851 -0.199427 0.426492 27 6 0 3.137548 0.518184 1.125664 28 6 0 4.471628 0.538100 0.706823 29 6 0 4.841979 -0.176789 -0.436779 30 6 0 3.872788 -0.904760 -1.147582 31 6 0 2.554697 -0.912954 -0.719437 32 1 0 1.808390 -1.480311 -1.266054 33 1 0 4.183994 -1.454267 -2.030506 34 8 0 6.108154 -0.233761 -0.941074 35 6 0 7.133103 0.478106 -0.266251 36 1 0 6.929268 1.556894 -0.245556 37 1 0 7.265936 0.116742 0.762089 38 1 0 8.047706 0.295243 -0.833215 39 1 0 5.200475 1.104332 1.274993 40 1 0 2.857093 1.074587 2.017194 41 1 0 0.621924 0.309839 1.848291 42 1 0 -1.527351 1.054312 1.258576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7163544 0.1157550 0.1097200 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 1916.0436587022 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-13362/537418/Gau-20642.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 -0.003792 -0.000292 0.000153 Ang= -0.44 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) = -1110.14331148 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 -0.000210336 0.000174331 0.000139568 2 8 -0.000050080 -0.000007348 -0.000139254 3 6 0.000133143 -0.000184695 0.000181510 4 8 0.000149777 0.000074103 0.000079294 5 6 -0.000115122 0.000105691 -0.000114890 6 6 0.000115892 0.000006867 0.000436010 7 1 0.000000222 -0.000038454 -0.000046892 8 8 -0.000150367 0.000098474 -0.000369404 9 6 0.000110530 0.000047152 -0.000161829 10 6 -0.000092826 0.000076703 -0.000055069 11 6 0.000088562 0.000009953 -0.000283536 12 8 0.000230058 -0.000224268 0.000244815 13 1 -0.000296559 -0.000063477 0.000099638 14 1 0.000054280 -0.000023397 0.000075838 15 8 0.000011737 0.000173832 -0.000086212 16 1 -0.000035708 0.000051046 0.000071835 17 1 0.000015847 -0.000064593 0.000040202 18 8 0.000051495 -0.000133385 0.000052669 19 6 0.000001745 0.000008609 -0.000030980 20 1 0.000028110 -0.000004804 -0.000000204 21 1 0.000007383 -0.000004704 -0.000010515 22 1 -0.000009551 -0.000024775 0.000013938 23 1 0.000008889 0.000046927 -0.000062793 24 1 -0.000041871 -0.000043290 -0.000004850 25 1 0.000054627 -0.000034163 -0.000000456 26 6 -0.000183578 0.000000769 -0.000136959 27 6 0.000158123 -0.000004891 0.000052122 28 6 0.000068363 -0.000101545 -0.000054262 29 6 -0.000003503 0.000068121 0.000053187 30 6 -0.000027999 0.000053508 0.000084251 31 6 0.000023176 0.000030392 -0.000069800 32 1 -0.000075115 -0.000006645 0.000002895 33 1 -0.000002683 -0.000003314 0.000007493 34 8 0.000000114 0.000002780 -0.000017729 35 6 0.000006987 0.000000303 0.000064431 36 1 0.000001450 -0.000014638 -0.000015475 37 1 0.000006168 -0.000011669 -0.000018095 38 1 -0.000005102 0.000011879 -0.000007077 39 1 -0.000020309 0.000001674 0.000014160 40 1 -0.000040269 -0.000015970 -0.000020539 41 1 -0.000023283 -0.000007368 0.000007170 42 1 0.000057585 -0.000025718 -0.000014204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000436010 RMS 0.000101749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422430 RMS 0.000066287 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 5 6 7 8 DE= -2.07D-05 DEPred=-2.25D-05 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.1405D+00 3.4299D-01 Trust test= 9.17D-01 RLast= 1.14D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00528 0.00673 0.00723 0.01057 Eigenvalues --- 0.01358 0.01430 0.01477 0.01490 0.01550 Eigenvalues --- 0.01818 0.02019 0.02200 0.02648 0.02778 Eigenvalues --- 0.02795 0.02805 0.02815 0.02828 0.02837 Eigenvalues --- 0.02843 0.02853 0.03168 0.03970 0.04392 Eigenvalues --- 0.04842 0.04975 0.05093 0.05378 0.05506 Eigenvalues --- 0.05897 0.06114 0.06348 0.06502 0.06858 Eigenvalues --- 0.06926 0.07083 0.07204 0.07533 0.09007 Eigenvalues --- 0.09914 0.10044 0.10107 0.10374 0.10591 Eigenvalues --- 0.10662 0.11275 0.11447 0.12121 0.14241 Eigenvalues --- 0.15156 0.15863 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16008 Eigenvalues --- 0.16010 0.16074 0.16412 0.17497 0.18055 Eigenvalues --- 0.18752 0.20003 0.20280 0.21222 0.22007 Eigenvalues --- 0.22887 0.23171 0.23868 0.24936 0.24993 Eigenvalues --- 0.25073 0.25321 0.27260 0.27771 0.28251 Eigenvalues --- 0.29200 0.30465 0.30967 0.31608 0.31681 Eigenvalues --- 0.31709 0.31744 0.31764 0.31814 0.31872 Eigenvalues --- 0.31969 0.32008 0.32021 0.32047 0.32061 Eigenvalues --- 0.32427 0.33236 0.33276 0.33320 0.33438 Eigenvalues --- 0.36767 0.37450 0.37962 0.38082 0.40117 Eigenvalues --- 0.41852 0.42814 0.43099 0.43187 0.44058 Eigenvalues --- 0.45480 0.49915 0.50257 0.50375 0.55259 Eigenvalues --- 0.56201 0.56499 0.57469 0.58852 0.59471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-1.38215860D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75147 -0.66701 -0.26893 0.16983 0.04716 RFO-DIIS coefs: -0.03252 Iteration 1 RMS(Cart)= 0.01710296 RMS(Int)= 0.00009602 Iteration 2 RMS(Cart)= 0.00017349 RMS(Int)= 0.00000857 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69805 -0.00003 -0.00078 0.00061 -0.00017 2.69788 R2 2.88661 0.00007 -0.00128 0.00114 -0.00016 2.88646 R3 2.86851 -0.00006 0.00058 -0.00066 -0.00008 2.86843 R4 2.08098 0.00005 0.00020 -0.00009 0.00011 2.08109 R5 2.70078 0.00011 0.00087 -0.00017 0.00069 2.70147 R6 2.67418 0.00012 0.00037 0.00025 0.00062 2.67480 R7 2.83950 -0.00007 -0.00070 0.00022 -0.00048 2.83902 R8 2.08842 -0.00001 0.00009 -0.00020 -0.00011 2.08832 R9 2.70063 0.00012 -0.00038 0.00059 0.00021 2.70084 R10 2.88243 -0.00002 -0.00101 0.00082 -0.00019 2.88224 R11 2.08146 0.00001 -0.00023 0.00023 0.00000 2.08146 R12 2.06505 -0.00000 0.00019 -0.00020 -0.00001 2.06503 R13 2.07521 -0.00005 -0.00023 -0.00015 -0.00038 2.07483 R14 2.69197 0.00042 0.00188 0.00003 0.00190 2.69386 R15 2.68717 -0.00009 -0.00002 -0.00020 -0.00022 2.68695 R16 2.91085 0.00008 -0.00005 0.00032 0.00029 2.91113 R17 2.65580 -0.00016 0.00005 -0.00036 -0.00031 2.65548 R18 2.07436 0.00006 -0.00008 0.00028 0.00020 2.07455 R19 2.90575 0.00021 0.00016 0.00068 0.00085 2.90660 R20 2.67976 -0.00018 0.00095 -0.00116 -0.00021 2.67955 R21 2.07794 -0.00004 0.00009 -0.00023 -0.00015 2.07779 R22 2.69449 0.00035 -0.00046 0.00124 0.00078 2.69527 R23 2.07686 -0.00000 0.00002 -0.00005 -0.00003 2.07682 R24 1.83687 0.00001 -0.00015 0.00004 -0.00011 1.83676 R25 1.84009 0.00001 0.00041 -0.00036 0.00005 1.84014 R26 2.68722 0.00000 0.00004 0.00002 0.00005 2.68727 R27 2.07145 0.00003 0.00009 -0.00002 0.00007 2.07152 R28 2.07892 0.00001 0.00007 -0.00005 0.00003 2.07894 R29 2.06412 -0.00001 0.00004 -0.00004 -0.00001 2.06412 R30 2.63094 0.00009 0.00036 -0.00024 0.00013 2.63106 R31 2.65210 0.00005 -0.00008 -0.00006 -0.00014 2.65196 R32 2.64264 0.00003 0.00002 -0.00017 -0.00015 2.64249 R33 2.05543 0.00001 0.00004 -0.00003 0.00000 2.05544 R34 2.64295 0.00012 0.00022 -0.00008 0.00013 2.64308 R35 2.04811 -0.00000 0.00005 -0.00008 -0.00003 2.04808 R36 2.65540 0.00004 -0.00013 -0.00004 -0.00017 2.65523 R37 2.57777 0.00001 -0.00004 0.00002 -0.00001 2.57776 R38 2.61898 0.00008 0.00043 -0.00030 0.00013 2.61912 R39 2.05134 0.00000 0.00000 -0.00003 -0.00003 2.05131 R40 2.05073 0.00002 0.00011 -0.00007 0.00004 2.05078 R41 2.68092 0.00002 -0.00001 0.00006 0.00005 2.68097 R42 2.07505 0.00001 0.00008 -0.00004 0.00004 2.07510 R43 2.07501 0.00001 0.00008 -0.00004 0.00004 2.07505 R44 2.06265 -0.00001 0.00001 -0.00001 -0.00000 2.06264 A1 1.92638 0.00002 0.00060 0.00018 0.00077 1.92715 A2 1.91538 0.00001 -0.00042 0.00067 0.00026 1.91564 A3 1.91530 -0.00002 0.00098 -0.00126 -0.00027 1.91503 A4 1.91950 0.00002 -0.00004 0.00052 0.00048 1.91998 A5 1.89172 -0.00003 -0.00089 -0.00003 -0.00093 1.89079 A6 1.89514 0.00000 -0.00025 -0.00010 -0.00035 1.89479 A7 1.93228 0.00006 -0.00210 0.00222 0.00008 1.93236 A8 1.93591 -0.00004 -0.00077 0.00044 -0.00036 1.93555 A9 1.89663 0.00005 0.00082 -0.00047 0.00037 1.89700 A10 1.88483 0.00000 -0.00066 0.00073 0.00007 1.88489 A11 1.90441 -0.00004 -0.00023 -0.00018 -0.00040 1.90401 A12 1.90156 -0.00001 0.00011 -0.00027 -0.00015 1.90141 A13 1.94076 0.00004 0.00072 -0.00024 0.00048 1.94124 A14 1.97396 -0.00002 -0.00098 0.00069 -0.00034 1.97362 A15 1.89563 0.00004 -0.00051 0.00049 -0.00004 1.89559 A16 1.93450 0.00000 0.00008 -0.00014 -0.00006 1.93444 A17 1.86280 -0.00004 0.00079 -0.00071 0.00009 1.86289 A18 1.91582 -0.00005 -0.00058 -0.00012 -0.00070 1.91512 A19 1.95786 0.00004 -0.00080 0.00142 0.00063 1.95849 A20 1.89699 0.00000 0.00106 -0.00095 0.00011 1.89710 A21 1.88576 -0.00001 0.00046 -0.00051 -0.00008 1.88568 A22 1.90681 0.00001 0.00211 -0.00133 0.00076 1.90757 A23 1.91151 0.00001 -0.00223 0.00159 -0.00066 1.91085 A24 1.90220 0.00002 0.00200 -0.00096 0.00102 1.90321 A25 1.92205 0.00001 -0.00114 0.00098 -0.00013 1.92192 A26 1.93476 -0.00003 -0.00105 0.00018 -0.00087 1.93389 A27 1.97714 -0.00003 -0.00119 0.00067 -0.00057 1.97658 A28 1.98462 -0.00001 -0.00062 0.00030 -0.00033 1.98429 A29 1.95875 -0.00005 0.00089 -0.00124 -0.00035 1.95840 A30 1.81573 0.00003 -0.00038 0.00076 0.00038 1.81611 A31 1.85833 -0.00001 0.00073 -0.00083 -0.00011 1.85821 A32 1.90632 0.00005 -0.00076 0.00124 0.00048 1.90680 A33 1.94124 0.00000 0.00008 -0.00012 -0.00004 1.94120 A34 1.94727 0.00008 -0.00043 0.00110 0.00067 1.94794 A35 1.87712 -0.00011 -0.00005 -0.00066 -0.00070 1.87642 A36 1.87612 0.00005 0.00049 0.00021 0.00068 1.87681 A37 1.92137 0.00005 -0.00060 0.00088 0.00028 1.92165 A38 1.90613 -0.00007 -0.00010 -0.00032 -0.00041 1.90572 A39 1.93551 -0.00000 0.00073 -0.00123 -0.00051 1.93500 A40 1.89094 0.00002 0.00095 -0.00008 0.00086 1.89180 A41 1.94899 -0.00003 -0.00008 0.00025 0.00015 1.94915 A42 1.90960 -0.00003 0.00065 -0.00169 -0.00104 1.90857 A43 1.86686 0.00012 -0.00184 0.00305 0.00123 1.86810 A44 1.91453 -0.00004 0.00029 -0.00073 -0.00044 1.91409 A45 1.93191 -0.00004 0.00001 -0.00071 -0.00070 1.93121 A46 1.85368 0.00040 -0.00096 0.00354 0.00259 1.85627 A47 1.83166 -0.00017 0.00043 -0.00153 -0.00110 1.83056 A48 1.98771 -0.00009 0.00002 -0.00026 -0.00023 1.98748 A49 1.94914 0.00000 -0.00008 0.00006 -0.00003 1.94912 A50 1.93612 0.00001 -0.00012 0.00010 -0.00002 1.93610 A51 1.86128 -0.00004 0.00022 -0.00027 -0.00004 1.86124 A52 1.89802 -0.00000 -0.00017 0.00008 -0.00009 1.89793 A53 1.91259 0.00002 0.00013 -0.00005 0.00008 1.91268 A54 1.90612 0.00002 0.00002 0.00008 0.00010 1.90622 A55 2.10905 0.00006 0.00046 -0.00000 0.00045 2.10950 A56 2.10000 -0.00006 -0.00019 -0.00011 -0.00030 2.09970 A57 2.07396 0.00000 -0.00020 0.00011 -0.00009 2.07387 A58 2.11686 0.00000 0.00006 -0.00004 0.00003 2.11689 A59 2.09009 -0.00002 0.00004 -0.00013 -0.00009 2.08999 A60 2.07623 0.00002 -0.00010 0.00017 0.00007 2.07630 A61 2.08316 -0.00001 0.00001 -0.00000 0.00001 2.08317 A62 2.08515 0.00002 -0.00000 0.00007 0.00007 2.08522 A63 2.11487 -0.00001 -0.00001 -0.00007 -0.00008 2.11479 A64 2.08954 0.00002 0.00006 -0.00004 0.00002 2.08956 A65 2.17661 -0.00000 -0.00023 0.00016 -0.00006 2.17655 A66 2.01703 -0.00002 0.00017 -0.00013 0.00004 2.01708 A67 2.09760 -0.00002 -0.00013 0.00006 -0.00008 2.09752 A68 2.06684 0.00000 0.00041 -0.00025 0.00017 2.06701 A69 2.11874 0.00002 -0.00028 0.00019 -0.00009 2.11866 A70 2.10524 0.00001 0.00020 -0.00009 0.00011 2.10535 A71 2.08174 0.00000 0.00028 -0.00010 0.00018 2.08191 A72 2.09618 -0.00001 -0.00047 0.00019 -0.00028 2.09590 A73 2.06439 0.00005 0.00003 0.00017 0.00020 2.06459 A74 1.94746 0.00000 0.00001 -0.00006 -0.00005 1.94741 A75 1.94737 -0.00000 -0.00000 -0.00005 -0.00005 1.94732 A76 1.84859 -0.00001 -0.00010 0.00012 0.00002 1.84861 A77 1.90511 -0.00001 -0.00015 0.00001 -0.00014 1.90497 A78 1.90702 0.00001 0.00013 -0.00002 0.00011 1.90713 A79 1.90705 0.00002 0.00011 0.00001 0.00012 1.90718 D1 -1.02103 0.00001 -0.00130 0.00221 0.00093 -1.02009 D2 -3.13929 -0.00003 -0.00137 0.00101 -0.00034 -3.13963 D3 1.06272 -0.00002 -0.00142 0.00149 0.00009 1.06281 D4 0.97925 -0.00001 0.00040 -0.00108 -0.00068 0.97858 D5 -1.08795 -0.00003 -0.00337 0.00110 -0.00227 -1.09022 D6 3.07302 -0.00000 -0.00199 0.00073 -0.00126 3.07176 D7 3.09506 0.00002 0.00026 0.00020 0.00047 3.09554 D8 1.02786 0.00000 -0.00351 0.00239 -0.00112 1.02674 D9 -1.09435 0.00003 -0.00213 0.00201 -0.00011 -1.09447 D10 -1.11873 0.00002 -0.00060 0.00037 -0.00023 -1.11895 D11 3.09726 0.00000 -0.00437 0.00255 -0.00182 3.09543 D12 0.97504 0.00002 -0.00299 0.00218 -0.00081 0.97423 D13 3.12547 -0.00004 -0.00004 -0.00067 -0.00071 3.12476 D14 -1.10612 0.00011 -0.00173 0.00317 0.00142 -1.10470 D15 1.03882 0.00001 -0.00132 0.00124 -0.00009 1.03873 D16 1.00308 -0.00008 -0.00050 -0.00165 -0.00216 1.00092 D17 3.05467 0.00006 -0.00219 0.00218 -0.00002 3.05465 D18 -1.08357 -0.00003 -0.00179 0.00026 -0.00154 -1.08511 D19 -1.06421 -0.00006 0.00077 -0.00186 -0.00110 -1.06531 D20 0.98738 0.00009 -0.00093 0.00197 0.00104 0.98842 D21 3.13232 -0.00001 -0.00052 0.00005 -0.00048 3.13185 D22 1.03929 -0.00004 0.00288 -0.00338 -0.00050 1.03879 D23 3.13275 -0.00008 0.00264 -0.00363 -0.00098 3.13177 D24 -1.04326 -0.00001 0.00360 -0.00376 -0.00015 -1.04341 D25 -1.05682 0.00007 -0.00349 0.00279 -0.00068 -1.05750 D26 3.13755 0.00007 -0.00388 0.00321 -0.00066 3.13689 D27 1.01566 0.00005 -0.00469 0.00378 -0.00091 1.01475 D28 1.93337 0.00012 0.01924 0.00690 0.02615 1.95952 D29 -1.18796 0.00008 0.01529 0.00692 0.02222 -1.16574 D30 -2.23687 0.00008 0.01866 0.00704 0.02570 -2.21118 D31 0.92498 0.00004 0.01471 0.00707 0.02177 0.94675 D32 -0.13894 0.00006 0.01910 0.00645 0.02555 -0.11338 D33 3.02292 0.00002 0.01516 0.00647 0.02162 3.04454 D34 1.01770 0.00002 0.00115 0.00001 0.00115 1.01885 D35 -1.08833 0.00005 0.00215 -0.00007 0.00208 -1.08625 D36 3.13200 0.00007 0.00037 0.00156 0.00193 3.13393 D37 -0.95361 -0.00002 0.00038 -0.00056 -0.00018 -0.95379 D38 1.11654 -0.00000 0.00422 -0.00297 0.00126 1.11779 D39 -3.04074 -0.00002 0.00348 -0.00275 0.00075 -3.03999 D40 1.16393 -0.00002 -0.00020 -0.00050 -0.00071 1.16322 D41 -3.04911 -0.00000 0.00363 -0.00291 0.00072 -3.04839 D42 -0.92320 -0.00002 0.00289 -0.00269 0.00022 -0.92299 D43 -3.00838 -0.00002 0.00021 -0.00083 -0.00063 -3.00901 D44 -0.93823 -0.00000 0.00405 -0.00325 0.00080 -0.93743 D45 1.18767 -0.00002 0.00331 -0.00303 0.00029 1.18797 D46 1.05033 0.00001 0.00509 -0.00279 0.00230 1.05263 D47 3.12174 0.00000 0.00358 -0.00184 0.00172 3.12346 D48 -1.05498 0.00001 0.00463 -0.00229 0.00234 -1.05264 D49 -0.93994 0.00003 -0.00442 0.00273 -0.00169 -0.94163 D50 1.17077 -0.00003 -0.00326 0.00091 -0.00234 1.16843 D51 -3.01191 -0.00004 -0.00293 0.00059 -0.00234 -3.01425 D52 0.84689 -0.00004 0.00026 -0.00117 -0.00091 0.84597 D53 -1.26185 -0.00007 0.00128 -0.00248 -0.00121 -1.26305 D54 2.93624 -0.00004 0.00019 -0.00078 -0.00060 2.93565 D55 -1.31918 0.00004 -0.00100 0.00082 -0.00018 -1.31935 D56 2.85527 0.00000 0.00003 -0.00050 -0.00047 2.85481 D57 0.77018 0.00004 -0.00106 0.00121 0.00014 0.77032 D58 2.86621 0.00002 -0.00109 0.00076 -0.00032 2.86588 D59 0.75748 -0.00002 -0.00006 -0.00055 -0.00062 0.75686 D60 -1.32762 0.00002 -0.00115 0.00115 -0.00001 -1.32763 D61 1.14065 0.00002 0.00099 0.00006 0.00106 1.14171 D62 -2.96055 -0.00003 0.00129 -0.00095 0.00034 -2.96021 D63 -0.88545 0.00002 0.00086 -0.00003 0.00083 -0.88462 D64 -0.87398 0.00008 0.00225 0.00055 0.00279 -0.87119 D65 -2.97745 0.00004 0.00288 -0.00143 0.00144 -2.97602 D66 1.20957 0.00004 0.00377 -0.00197 0.00180 1.21137 D67 1.20871 0.00002 0.00152 0.00100 0.00253 1.21124 D68 -0.89476 -0.00002 0.00215 -0.00098 0.00117 -0.89359 D69 -2.99092 -0.00002 0.00305 -0.00151 0.00153 -2.98939 D70 -2.94553 0.00001 0.00198 -0.00017 0.00181 -2.94372 D71 1.23419 -0.00003 0.00261 -0.00215 0.00045 1.23464 D72 -0.86197 -0.00003 0.00351 -0.00269 0.00081 -0.86116 D73 2.86351 0.00002 -0.00374 0.00241 -0.00133 2.86218 D74 0.73856 -0.00004 -0.00283 0.00096 -0.00187 0.73669 D75 -1.37287 0.00001 -0.00278 0.00158 -0.00121 -1.37408 D76 0.77537 0.00008 0.00411 0.00661 0.01071 0.78608 D77 2.84139 0.00016 0.00407 0.00853 0.01261 2.85400 D78 -1.35681 0.00017 0.00333 0.00910 0.01243 -1.34438 D79 -1.08357 0.00000 0.00087 -0.00037 0.00050 -1.08306 D80 1.03683 0.00000 0.00052 -0.00016 0.00036 1.03720 D81 3.11065 0.00001 0.00062 -0.00017 0.00044 3.11110 D82 -3.12155 -0.00005 -0.00425 0.00029 -0.00396 -3.12550 D83 0.02251 -0.00005 -0.00471 0.00022 -0.00449 0.01803 D84 0.00008 -0.00001 -0.00036 0.00027 -0.00009 -0.00001 D85 -3.13905 -0.00002 -0.00081 0.00019 -0.00062 -3.13967 D86 3.12262 0.00004 0.00403 -0.00032 0.00371 3.12633 D87 -0.02712 0.00007 0.00534 -0.00005 0.00529 -0.02183 D88 0.00089 0.00000 0.00016 -0.00030 -0.00014 0.00075 D89 3.13433 0.00003 0.00146 -0.00003 0.00144 3.13577 D90 0.00004 0.00000 -0.00003 -0.00010 -0.00013 -0.00010 D91 -3.13854 -0.00001 -0.00038 -0.00019 -0.00057 -3.13910 D92 3.13918 0.00001 0.00042 -0.00003 0.00039 3.13957 D93 0.00061 0.00000 0.00008 -0.00012 -0.00004 0.00057 D94 -0.00110 0.00001 0.00062 -0.00004 0.00058 -0.00052 D95 -3.14088 0.00000 0.00029 -0.00018 0.00010 -3.14077 D96 3.13742 0.00002 0.00097 0.00005 0.00102 3.13844 D97 -0.00236 0.00001 0.00064 -0.00009 0.00054 -0.00181 D98 0.00207 -0.00001 -0.00082 0.00001 -0.00081 0.00126 D99 -3.13860 -0.00001 -0.00063 -0.00008 -0.00071 -3.13932 D100 -3.14118 -0.00001 -0.00052 0.00014 -0.00038 -3.14156 D101 0.00133 -0.00000 -0.00033 0.00005 -0.00028 0.00105 D102 0.00076 0.00001 0.00025 0.00014 0.00038 0.00115 D103 -3.13908 -0.00000 -0.00007 -0.00000 -0.00007 -3.13915 D104 -0.00197 0.00001 0.00043 0.00016 0.00059 -0.00137 D105 -3.13534 -0.00002 -0.00090 -0.00011 -0.00100 -3.13635 D106 3.13868 0.00001 0.00024 0.00026 0.00049 3.13917 D107 0.00530 -0.00002 -0.00109 -0.00002 -0.00110 0.00420 D108 -1.06805 0.00001 -0.00004 -0.00002 -0.00006 -1.06811 D109 1.06828 -0.00001 -0.00022 -0.00009 -0.00031 1.06797 D110 -3.14148 -0.00000 -0.00014 -0.00003 -0.00018 3.14153 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.098502 0.001800 NO RMS Displacement 0.017110 0.001200 NO Predicted change in Energy=-4.983908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078092 -0.175866 -0.223214 2 8 0 0.244085 -0.377004 1.180423 3 6 0 1.630819 -0.443957 1.521182 4 8 0 2.298501 0.749741 1.156808 5 6 0 2.240359 1.018502 -0.245715 6 6 0 0.776320 1.109289 -0.663607 7 1 0 0.311865 1.966109 -0.157995 8 8 0 0.677934 1.242673 -2.079469 9 6 0 -0.663895 1.309656 -2.545012 10 6 0 -1.542305 0.135593 -2.072649 11 6 0 -1.400261 -0.105389 -0.560195 12 8 0 -2.066251 -1.332371 -0.268244 13 1 0 -1.754563 -1.610939 0.609241 14 1 0 -1.860359 0.726197 -0.008298 15 8 0 -1.135096 -1.017595 -2.790246 16 1 0 -1.513264 -1.766379 -2.295758 17 1 0 -2.587087 0.390611 -2.301431 18 8 0 -1.312364 2.484860 -2.129045 19 6 0 -0.760883 3.673156 -2.682240 20 1 0 0.282582 3.815152 -2.377816 21 1 0 -0.809081 3.654246 -3.781150 22 1 0 -1.366998 4.502086 -2.309975 23 1 0 -0.568957 1.273770 -3.638117 24 1 0 2.741766 0.222290 -0.818302 25 1 0 2.775477 1.957244 -0.408669 26 6 0 1.752834 -0.641805 3.005434 27 6 0 2.244878 -1.834390 3.529006 28 6 0 2.344369 -2.035226 4.909275 29 6 0 1.941839 -1.018170 5.780950 30 6 0 1.444794 0.188815 5.260948 31 6 0 1.352012 0.371125 3.890149 32 1 0 0.972461 1.305795 3.490093 33 1 0 1.140428 0.964724 5.956400 34 8 0 1.992232 -1.096494 7.141856 35 6 0 2.487704 -2.289247 7.728864 36 1 0 1.872367 -3.157874 7.459313 37 1 0 3.528740 -2.480780 7.436783 38 1 0 2.439025 -2.134321 8.808220 39 1 0 2.733884 -2.974305 5.284804 40 1 0 2.561502 -2.628863 2.856971 41 1 0 2.078215 -1.288797 0.966833 42 1 0 0.523595 -1.018605 -0.774672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427658 0.000000 3 C 2.350691 1.429556 0.000000 4 O 2.773342 2.343233 1.415445 0.000000 5 C 2.470307 2.822484 2.373235 1.429224 0.000000 6 C 1.527446 2.427506 2.813546 2.400046 1.525216 7 H 2.155680 2.699284 3.219890 2.674880 2.150522 8 O 2.412001 3.665853 4.088691 3.652767 2.419521 9 C 2.854482 4.189047 4.987464 4.774177 3.715673 10 C 2.478528 3.746521 4.829100 5.055528 4.292524 11 C 1.517910 2.409855 3.692452 4.166556 3.823106 12 O 2.436747 2.889466 4.202338 5.041530 4.906526 13 H 2.472051 2.417321 3.695172 4.722285 4.858426 14 H 2.148836 2.656839 3.987091 4.319045 4.117972 15 O 2.961416 4.251907 5.154392 5.521983 4.691910 16 H 3.059017 4.135514 5.118895 5.725437 5.103716 17 H 3.426815 4.552810 5.753225 5.996446 5.284359 18 O 3.555984 4.643854 5.528513 5.181295 4.280068 19 C 4.643884 5.686292 6.351347 5.713534 4.689488 20 H 4.540083 5.498792 5.929581 5.094530 4.024922 21 H 5.302429 6.478993 7.131838 6.517412 5.361487 22 H 5.322226 6.211600 6.937435 6.287651 5.423058 23 H 3.765857 5.157947 5.865830 5.611438 4.412008 24 H 2.758227 3.254607 2.674186 2.091828 1.101462 25 H 3.443899 3.792344 3.286386 2.033786 1.092768 26 C 3.666883 2.382669 1.502344 2.377304 3.682970 27 C 4.639485 3.412183 2.518279 3.508266 4.731546 28 C 5.910641 4.589688 3.810573 4.673238 5.992494 29 C 6.342950 4.945534 4.309534 4.963407 6.368503 30 C 5.663647 4.290983 3.797481 4.229353 5.625357 31 C 4.340717 3.021558 2.520734 2.917250 4.279442 32 H 4.096812 2.949054 2.715084 2.740766 3.955548 33 H 6.373157 5.041192 4.679319 4.942007 6.299124 34 O 7.665229 6.253988 5.669956 6.270820 7.688366 35 C 8.573689 7.181405 6.532585 7.243146 8.636914 36 H 8.434039 7.057550 6.533383 7.427827 8.771829 37 H 8.711782 7.372711 6.537973 7.168531 8.539653 38 H 9.538152 8.129527 7.524058 8.178121 9.589238 39 H 6.724786 5.458115 4.667362 5.576596 6.839057 40 H 4.655326 3.640344 2.724760 3.791397 4.799277 41 H 2.579791 2.059375 1.105089 2.059188 2.611549 42 H 1.101267 2.076578 2.612874 3.163535 2.716041 6 7 8 9 10 6 C 0.000000 7 H 1.097954 0.000000 8 O 1.425530 2.085528 0.000000 9 C 2.377825 2.660993 1.421872 0.000000 10 C 2.882622 3.233362 2.480954 1.540505 0.000000 11 C 2.494723 2.717396 2.905918 2.546387 1.538104 12 O 3.768053 4.067869 4.176355 3.759067 2.384390 13 H 3.927487 4.201672 4.614033 4.434945 3.207485 14 H 2.743769 2.505663 3.316539 2.864763 2.170602 15 O 3.563669 4.233783 2.983470 2.387104 1.417958 16 H 4.021887 4.672535 3.728609 3.200866 1.915232 17 H 3.809393 3.934518 3.381662 2.145377 1.099521 18 O 2.898673 2.606196 2.346651 1.405221 2.361167 19 C 3.607116 3.230574 2.888039 2.369466 3.673769 20 H 3.240985 2.889190 2.619725 2.683521 4.118555 21 H 4.325435 4.151335 3.304939 2.654472 3.979638 22 H 4.337673 3.725691 3.854692 3.277378 4.376450 23 H 3.268721 3.656013 1.996269 1.097807 2.166459 24 H 2.161868 3.062895 2.625096 3.970191 4.464769 25 H 2.186469 2.476348 2.775225 4.100318 4.972975 26 C 4.181121 4.345676 5.528374 6.360522 6.103214 27 C 5.329157 5.636871 6.586245 7.432340 7.042878 28 C 6.588153 6.768972 7.897099 8.706565 8.280456 29 C 6.885988 6.843523 8.276174 9.029411 8.668878 30 C 6.032784 5.814400 7.455228 8.163080 7.918790 31 C 4.648979 4.473629 6.070446 6.808526 6.632308 32 H 4.162969 3.765761 5.577702 6.253013 6.215909 33 H 6.631588 6.251009 8.053965 8.697618 8.505889 34 O 8.201779 8.092651 9.603745 10.328600 9.945758 35 C 9.214795 9.221978 10.580790 11.333014 10.871544 36 H 9.240770 9.312022 10.572599 11.246243 10.647310 37 H 9.277970 9.370366 10.608970 11.470912 11.090095 38 H 10.148946 10.086196 11.534613 12.263155 11.806642 39 H 7.476054 7.739375 8.731687 9.550039 9.060318 40 H 5.436462 5.938405 6.550196 7.422704 6.984597 41 H 3.178692 3.870355 4.201082 5.157924 4.937156 42 H 2.145726 3.055100 2.615281 3.156744 2.699048 11 12 13 14 15 11 C 0.000000 12 O 1.426276 0.000000 13 H 1.939018 0.971971 0.000000 14 H 1.099007 2.085105 2.419659 0.000000 15 O 2.423955 2.706774 3.506039 3.362446 0.000000 16 H 2.404960 2.145919 2.919144 3.400864 0.973759 17 H 2.164827 2.715472 3.629230 2.428829 2.080928 18 O 3.029589 4.313025 4.946647 2.809050 3.568725 19 C 4.380557 5.708473 6.304197 4.128363 4.706893 20 H 4.637494 6.038568 6.520347 4.443924 5.053251 21 H 4.985871 6.227949 6.920379 4.890100 4.786886 22 H 4.928657 6.220812 6.785359 4.449546 5.545386 23 H 3.473722 4.515518 5.269464 3.891419 2.507937 24 H 4.162977 5.082967 5.061183 4.699955 4.522824 25 H 4.659850 5.855221 5.855709 4.813185 5.460234 26 C 4.789934 5.077328 4.356926 4.899916 6.486237 27 C 5.744393 5.766885 4.956863 5.993505 7.212789 28 C 6.903740 6.837710 5.955801 7.034751 8.510280 29 C 7.225851 7.263350 6.384461 7.142473 9.106752 30 C 6.485877 6.724092 5.925655 6.243218 8.540081 31 C 5.254297 5.646118 4.933938 5.063921 7.262364 32 H 4.901642 5.506250 4.923750 4.538673 7.020157 33 H 7.075751 7.369235 6.603569 6.681261 9.252643 34 O 8.474249 8.452012 7.548390 8.324024 10.413120 35 C 9.412439 9.252451 8.315406 9.373486 11.197922 36 H 9.183696 8.863426 7.903868 9.207849 10.893994 37 H 9.689644 9.591152 8.676707 9.734286 11.335096 38 H 10.325884 10.164784 9.224065 10.217547 12.187938 39 H 7.712707 7.521541 6.623128 7.925763 9.165378 40 H 5.808658 5.732709 4.971607 6.246523 6.939170 41 H 3.978953 4.324802 3.862880 4.530282 4.951219 42 H 2.140370 2.657484 2.730582 3.052032 2.610325 16 17 18 19 20 16 H 0.000000 17 H 2.409508 0.000000 18 O 4.259247 2.457746 0.000000 19 C 5.504905 3.775598 1.422042 0.000000 20 H 5.863896 4.468592 2.091749 1.096201 0.000000 21 H 5.664401 4.000274 2.085715 1.100129 1.785208 22 H 6.270186 4.288696 2.026060 1.092283 1.788182 23 H 3.454873 2.576732 2.072846 2.589902 2.961773 24 H 4.923714 5.533957 4.824235 5.258449 4.624751 25 H 5.984962 5.898642 4.466376 4.540850 3.680202 26 C 6.327298 6.932793 6.747915 7.568838 7.141813 27 C 6.932253 7.892561 7.957603 8.828773 8.405860 28 C 8.177170 9.066324 9.129120 9.992963 9.569722 29 C 8.816505 9.371271 9.242785 10.046832 9.627024 30 C 8.347257 8.572419 8.214971 8.949854 8.535325 31 C 7.144521 7.338430 6.913572 7.652714 7.231348 32 H 7.006651 6.859279 6.179429 6.834221 6.419125 33 H 9.088405 9.078312 8.584954 9.250767 8.849858 34 O 10.089887 10.599874 10.473589 11.262419 10.847641 35 C 10.806210 11.556036 11.593576 12.429588 12.011296 36 H 10.419221 11.302682 11.572363 12.507921 12.162221 37 H 10.984285 11.852470 11.815200 12.596286 12.103828 38 H 11.792129 12.452367 12.451246 13.266381 12.851999 39 H 8.772814 9.858314 10.056827 10.948786 10.527172 40 H 6.625573 7.888872 8.125107 9.024220 8.609402 41 H 4.875583 5.938604 5.943146 6.782123 6.360918 42 H 2.649842 3.740752 4.180830 5.225067 5.098369 21 22 23 24 25 21 H 0.000000 22 H 1.787305 0.000000 23 H 2.396829 3.580901 0.000000 24 H 5.758934 6.117490 4.474132 0.000000 25 H 5.206007 5.220276 4.699118 1.782975 0.000000 26 C 8.430730 8.027860 7.293622 4.042969 4.411004 27 C 9.637956 9.342926 8.303372 4.834864 5.492113 28 C 10.855314 10.422488 9.617424 6.169233 6.663797 29 C 10.992397 10.338505 10.013786 6.762303 6.918050 30 C 9.942269 9.155837 9.188345 6.216151 6.086265 31 C 8.619632 7.930914 7.821744 4.911525 4.798110 32 H 7.846025 7.023542 7.293037 4.781913 4.344606 33 H 10.288538 9.334509 9.750501 7.000862 6.646246 34 O 12.236379 11.487630 11.330740 8.103401 8.182250 35 C 13.366912 12.718459 12.298233 8.912149 9.183406 36 H 13.414290 12.829944 12.196413 8.983333 9.427894 37 H 13.501751 12.950983 12.391173 8.721946 9.045141 38 H 14.232005 13.495998 13.250447 9.915401 10.089853 39 H 11.776325 11.419033 10.419857 6.889570 7.532432 40 H 9.741815 9.642659 8.198566 4.655018 5.634054 41 H 7.437305 7.492749 5.897444 2.431129 3.593739 42 H 5.714060 6.034030 3.827267 2.542047 3.749747 26 27 28 29 30 26 C 0.000000 27 C 1.392298 0.000000 28 C 2.432312 1.398348 0.000000 29 C 2.807287 2.414394 1.398660 0.000000 30 C 2.423254 2.780849 2.424720 1.405087 0.000000 31 C 1.403355 2.406643 2.795338 2.419331 1.385978 32 H 2.153374 3.388410 3.880544 3.404193 2.146315 33 H 3.415285 3.866146 3.397887 2.145905 1.085507 34 O 4.168218 3.696080 2.447373 1.364089 2.342973 35 C 5.056173 4.231391 2.834635 2.389137 3.649529 36 H 5.116828 4.163855 2.825919 2.720306 4.026904 37 H 5.115909 4.163753 2.826579 2.720159 4.025398 38 H 6.030819 5.291290 3.901352 3.264560 4.355295 39 H 3.405663 2.149735 1.083796 2.167940 3.415795 40 H 2.150439 1.087690 2.147442 3.395287 3.868522 41 H 2.163416 2.624915 4.021299 4.823646 4.585192 42 H 3.992770 4.706375 6.054419 6.707279 6.223760 31 32 33 34 35 31 C 0.000000 32 H 1.085224 0.000000 33 H 2.160213 2.495438 0.000000 34 O 3.624553 4.488462 2.525766 0.000000 35 C 4.806569 5.760856 3.942728 1.418707 0.000000 36 H 5.046141 6.040602 4.448629 2.089123 1.098094 37 H 5.044811 6.037306 4.446017 2.089039 1.098067 38 H 5.625502 6.501359 4.407188 2.013325 1.091504 39 H 3.878986 4.964157 4.301871 2.743149 2.550165 40 H 3.395623 4.290388 4.953764 4.586117 4.884274 41 H 3.439257 3.784368 5.554599 6.178615 6.847893 42 H 4.937427 4.877760 7.044246 8.051980 8.819432 36 37 38 39 40 36 H 0.000000 37 H 1.789562 0.000000 38 H 1.785584 1.785596 0.000000 39 H 2.346146 2.346567 3.634141 0.000000 40 H 4.683622 4.683178 5.973018 2.458337 0.000000 41 H 6.759299 6.736846 7.895090 4.681422 2.366847 42 H 8.613604 8.865486 9.835930 6.739984 4.464843 41 42 41 H 0.000000 42 H 2.350040 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 -1.416556 0.552993 0.284659 2 8 0 -0.039434 0.533981 -0.091345 3 6 0 0.736558 -0.188948 0.867217 4 8 0 0.283445 -1.525218 0.979256 5 6 0 -1.077024 -1.621551 1.406487 6 6 0 -1.954448 -0.871117 0.409861 7 1 0 -1.893770 -1.369043 -0.566812 8 8 0 -3.301326 -0.831465 0.875139 9 6 0 -4.175304 -0.124427 0.004520 10 6 0 -3.698724 1.302787 -0.325767 11 6 0 -2.219849 1.322625 -0.748024 12 8 0 -1.821993 2.690780 -0.812255 13 1 0 -0.850029 2.693362 -0.814844 14 1 0 -2.108810 0.840228 -1.729237 15 8 0 -3.884485 2.094195 0.836029 16 1 0 -3.347255 2.891946 0.683766 17 1 0 -4.316593 1.674547 -1.155814 18 8 0 -4.346067 -0.782033 -1.225537 19 6 0 -5.005595 -2.037481 -1.120296 20 1 0 -4.433336 -2.745547 -0.509708 21 1 0 -6.006863 -1.919720 -0.679978 22 1 0 -5.103133 -2.425743 -2.136574 23 1 0 -5.120084 -0.070849 0.561026 24 1 0 -1.203436 -1.189795 2.411885 25 1 0 -1.318641 -2.686399 1.449645 26 6 0 2.171187 -0.192306 0.421272 27 6 0 3.143519 0.500316 1.137748 28 6 0 4.477922 0.518888 0.720136 29 6 0 4.843037 -0.171908 -0.439925 30 6 0 3.868190 -0.874087 -1.168545 31 6 0 2.549794 -0.881482 -0.741096 32 1 0 1.798991 -1.428335 -1.302307 33 1 0 4.175083 -1.404674 -2.064435 34 8 0 6.109068 -0.227648 -0.944700 35 6 0 7.139769 0.458876 -0.252552 36 1 0 6.945302 1.538617 -0.206151 37 1 0 7.268554 0.071979 0.766996 38 1 0 8.053145 0.281557 -0.823239 39 1 0 5.211095 1.065687 1.301584 40 1 0 2.867021 1.038129 2.041837 41 1 0 0.622976 0.311616 1.845867 42 1 0 -1.528746 1.052633 1.259628 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7174079 0.1156248 0.1096853 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 1915.8483522114 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-13362/537418/Gau-20642.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.001996 -0.000108 -0.000167 Ang= -0.23 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) = -1110.14332574 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000117309 -0.000121812 -0.000061586 2 8 0.000185068 0.000060312 -0.000030305 3 6 -0.000168748 -0.000048231 -0.000011430 4 8 0.000091934 0.000016017 0.000046057 5 6 -0.000099989 0.000044365 -0.000089000 6 6 0.000051040 0.000061412 -0.000070530 7 1 0.000010286 0.000013508 0.000044484 8 8 -0.000037721 0.000038442 0.000078244 9 6 0.000070822 0.000006381 0.000086731 10 6 -0.000084763 -0.000074326 0.000026463 11 6 0.000059097 0.000059252 0.000102202 12 8 0.000094224 -0.000000486 -0.000264566 13 1 -0.000020415 0.000113893 0.000007315 14 1 -0.000000492 0.000031570 0.000028370 15 8 -0.000032835 -0.000034852 0.000117865 16 1 0.000031798 -0.000079574 -0.000064036 17 1 -0.000016056 0.000021401 0.000033962 18 8 -0.000028588 0.000028681 -0.000006454 19 6 0.000008950 0.000016799 -0.000009818 20 1 0.000001329 -0.000003902 0.000001298 21 1 -0.000002596 -0.000001884 -0.000000665 22 1 -0.000002690 -0.000014166 0.000004454 23 1 -0.000005963 -0.000026232 0.000013115 24 1 0.000009034 -0.000025621 -0.000007736 25 1 0.000025139 -0.000022707 -0.000001233 26 6 -0.000082947 -0.000086280 -0.000077316 27 6 0.000095355 0.000009629 -0.000035230 28 6 0.000047366 -0.000061299 0.000022356 29 6 0.000029101 -0.000041104 0.000064330 30 6 -0.000040041 0.000107170 -0.000014519 31 6 -0.000032873 0.000078545 0.000023742 32 1 -0.000040139 0.000000390 -0.000009857 33 1 -0.000000068 -0.000002053 0.000021491 34 8 -0.000013633 0.000017466 0.000005372 35 6 0.000009375 -0.000011684 0.000001549 36 1 0.000002211 -0.000004469 0.000000534 37 1 -0.000000802 -0.000003765 -0.000003532 38 1 -0.000004462 0.000009902 -0.000010811 39 1 -0.000004614 -0.000007769 0.000014884 40 1 -0.000016708 -0.000005008 -0.000012029 41 1 -0.000004566 -0.000013934 0.000027668 42 1 0.000036889 -0.000043977 0.000008170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264566 RMS 0.000056421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193954 RMS 0.000040727 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 5 6 7 8 9 DE= -1.43D-05 DEPred=-4.98D-06 R= 2.86D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 2.1405D+00 1.9177D-01 Trust test= 2.86D+00 RLast= 6.39D-02 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00517 0.00561 0.00690 0.00995 Eigenvalues --- 0.01358 0.01452 0.01472 0.01490 0.01552 Eigenvalues --- 0.01804 0.02019 0.02196 0.02639 0.02725 Eigenvalues --- 0.02796 0.02812 0.02816 0.02828 0.02837 Eigenvalues --- 0.02843 0.02852 0.03183 0.04008 0.04358 Eigenvalues --- 0.04844 0.04982 0.05167 0.05413 0.05601 Eigenvalues --- 0.05964 0.06118 0.06317 0.06526 0.06879 Eigenvalues --- 0.06936 0.07098 0.07204 0.07537 0.09010 Eigenvalues --- 0.09901 0.10042 0.10109 0.10382 0.10592 Eigenvalues --- 0.10662 0.11292 0.11421 0.12117 0.14235 Eigenvalues --- 0.15133 0.15889 0.15931 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16025 0.16075 0.16423 0.18014 0.18603 Eigenvalues --- 0.18960 0.20210 0.20455 0.21368 0.22008 Eigenvalues --- 0.22872 0.23214 0.23895 0.24855 0.24996 Eigenvalues --- 0.25083 0.25320 0.27320 0.27707 0.28261 Eigenvalues --- 0.29635 0.30553 0.30988 0.31626 0.31667 Eigenvalues --- 0.31710 0.31746 0.31777 0.31811 0.31904 Eigenvalues --- 0.31972 0.32008 0.32021 0.32048 0.32060 Eigenvalues --- 0.32436 0.33239 0.33276 0.33319 0.33441 Eigenvalues --- 0.37168 0.37596 0.38062 0.39159 0.40119 Eigenvalues --- 0.41888 0.42827 0.43098 0.43192 0.44071 Eigenvalues --- 0.47643 0.49929 0.50264 0.50374 0.55415 Eigenvalues --- 0.56255 0.56473 0.57343 0.58867 0.59519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.73605690D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.55269 -1.10957 -0.53344 0.05721 0.05550 RFO-DIIS coefs: -0.02307 0.00068 Iteration 1 RMS(Cart)= 0.03377699 RMS(Int)= 0.00038352 Iteration 2 RMS(Cart)= 0.00068611 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69788 -0.00004 -0.00041 0.00011 -0.00030 2.69758 R2 2.88646 0.00005 -0.00064 0.00053 -0.00010 2.88636 R3 2.86843 -0.00006 -0.00048 0.00020 -0.00028 2.86816 R4 2.08109 0.00004 0.00027 0.00005 0.00032 2.08141 R5 2.70147 -0.00016 0.00138 -0.00114 0.00024 2.70171 R6 2.67480 0.00005 0.00125 -0.00036 0.00089 2.67570 R7 2.83902 -0.00001 -0.00065 -0.00011 -0.00077 2.83825 R8 2.08832 -0.00001 -0.00018 0.00000 -0.00017 2.08814 R9 2.70084 0.00006 0.00049 -0.00013 0.00035 2.70120 R10 2.88224 -0.00004 -0.00053 -0.00001 -0.00053 2.88171 R11 2.08146 0.00003 -0.00001 0.00012 0.00012 2.08158 R12 2.06503 -0.00001 0.00004 -0.00011 -0.00008 2.06496 R13 2.07483 0.00003 -0.00075 0.00049 -0.00026 2.07457 R14 2.69386 -0.00009 0.00324 -0.00184 0.00141 2.69527 R15 2.68695 -0.00003 -0.00020 -0.00003 -0.00023 2.68672 R16 2.91113 0.00003 0.00055 -0.00029 0.00025 2.91139 R17 2.65548 0.00003 -0.00029 0.00016 -0.00013 2.65536 R18 2.07455 -0.00001 0.00031 -0.00024 0.00006 2.07462 R19 2.90660 -0.00019 0.00098 -0.00128 -0.00031 2.90629 R20 2.67955 0.00007 -0.00010 0.00021 0.00010 2.67965 R21 2.07779 0.00001 -0.00016 0.00012 -0.00004 2.07775 R22 2.69527 -0.00018 0.00081 -0.00091 -0.00009 2.69518 R23 2.07682 0.00004 0.00010 0.00004 0.00014 2.07696 R24 1.83676 -0.00003 -0.00007 -0.00002 -0.00009 1.83667 R25 1.84014 0.00002 0.00026 -0.00008 0.00017 1.84031 R26 2.68727 0.00000 0.00025 -0.00018 0.00007 2.68734 R27 2.07152 0.00000 0.00011 -0.00007 0.00004 2.07156 R28 2.07894 0.00000 0.00007 -0.00005 0.00002 2.07896 R29 2.06412 -0.00001 0.00001 -0.00006 -0.00005 2.06407 R30 2.63106 0.00005 0.00023 -0.00011 0.00012 2.63118 R31 2.65196 0.00011 -0.00012 0.00024 0.00013 2.65208 R32 2.64249 0.00008 -0.00013 0.00014 0.00001 2.64250 R33 2.05544 0.00001 0.00003 -0.00003 -0.00000 2.05544 R34 2.64308 0.00007 0.00019 0.00003 0.00022 2.64330 R35 2.04808 0.00001 -0.00002 0.00002 -0.00000 2.04808 R36 2.65523 0.00010 -0.00016 0.00023 0.00007 2.65530 R37 2.57776 -0.00001 -0.00010 0.00002 -0.00008 2.57767 R38 2.61912 0.00003 0.00021 -0.00012 0.00009 2.61921 R39 2.05131 0.00001 -0.00005 0.00006 0.00001 2.05132 R40 2.05078 0.00002 0.00008 0.00006 0.00013 2.05091 R41 2.68097 0.00000 0.00010 -0.00004 0.00006 2.68103 R42 2.07510 0.00000 0.00010 -0.00008 0.00002 2.07512 R43 2.07505 0.00000 0.00009 -0.00008 0.00001 2.07506 R44 2.06264 -0.00001 -0.00001 -0.00004 -0.00005 2.06260 A1 1.92715 -0.00003 0.00151 -0.00105 0.00047 1.92762 A2 1.91564 0.00001 -0.00007 -0.00026 -0.00034 1.91530 A3 1.91503 0.00001 -0.00035 0.00025 -0.00010 1.91493 A4 1.91998 -0.00002 0.00141 -0.00102 0.00040 1.92038 A5 1.89079 0.00001 -0.00205 0.00139 -0.00066 1.89012 A6 1.89479 0.00002 -0.00051 0.00074 0.00023 1.89502 A7 1.93236 0.00007 0.00011 0.00052 0.00066 1.93302 A8 1.93555 -0.00001 -0.00066 0.00018 -0.00046 1.93509 A9 1.89700 0.00000 0.00073 -0.00049 0.00024 1.89723 A10 1.88489 0.00002 -0.00030 0.00108 0.00077 1.88566 A11 1.90401 -0.00004 -0.00038 -0.00078 -0.00117 1.90283 A12 1.90141 -0.00000 -0.00045 0.00037 -0.00008 1.90133 A13 1.94124 0.00002 0.00107 -0.00034 0.00073 1.94197 A14 1.97362 0.00001 -0.00053 0.00024 -0.00028 1.97334 A15 1.89559 -0.00004 -0.00051 -0.00028 -0.00077 1.89482 A16 1.93444 0.00002 -0.00028 0.00062 0.00033 1.93477 A17 1.86289 -0.00001 0.00046 -0.00057 -0.00012 1.86277 A18 1.91512 0.00001 -0.00159 0.00118 -0.00040 1.91472 A19 1.95849 0.00003 0.00166 -0.00076 0.00089 1.95938 A20 1.89710 -0.00001 0.00032 -0.00023 0.00009 1.89719 A21 1.88568 -0.00000 -0.00083 0.00028 -0.00053 1.88515 A22 1.90757 0.00001 0.00149 -0.00020 0.00129 1.90886 A23 1.91085 -0.00003 -0.00134 0.00029 -0.00105 1.90981 A24 1.90321 -0.00001 0.00216 -0.00114 0.00103 1.90424 A25 1.92192 0.00002 -0.00002 -0.00001 -0.00005 1.92187 A26 1.93389 0.00001 -0.00143 0.00076 -0.00067 1.93322 A27 1.97658 -0.00000 -0.00101 0.00055 -0.00045 1.97612 A28 1.98429 0.00003 -0.00030 0.00029 -0.00001 1.98428 A29 1.95840 -0.00000 0.00037 -0.00030 0.00007 1.95847 A30 1.81611 -0.00000 -0.00004 0.00007 0.00002 1.81613 A31 1.85821 0.00000 0.00026 -0.00003 0.00024 1.85845 A32 1.90680 -0.00003 -0.00002 -0.00029 -0.00031 1.90649 A33 1.94120 0.00000 -0.00031 0.00027 -0.00003 1.94117 A34 1.94794 -0.00005 0.00003 -0.00013 -0.00010 1.94783 A35 1.87642 0.00005 -0.00076 0.00087 0.00011 1.87653 A36 1.87681 0.00000 0.00129 -0.00079 0.00051 1.87731 A37 1.92165 -0.00003 0.00052 -0.00085 -0.00033 1.92132 A38 1.90572 0.00001 -0.00071 0.00042 -0.00029 1.90543 A39 1.93500 0.00001 -0.00036 0.00049 0.00013 1.93513 A40 1.89180 0.00005 0.00154 -0.00085 0.00069 1.89249 A41 1.94915 0.00003 0.00030 -0.00070 -0.00041 1.94874 A42 1.90857 -0.00001 -0.00149 0.00178 0.00029 1.90886 A43 1.86810 -0.00014 0.00083 -0.00198 -0.00116 1.86694 A44 1.91409 0.00002 -0.00026 0.00045 0.00019 1.91428 A45 1.93121 0.00005 -0.00081 0.00120 0.00039 1.93160 A46 1.85627 -0.00015 0.00206 -0.00216 -0.00010 1.85617 A47 1.83056 0.00019 -0.00117 0.00193 0.00076 1.83132 A48 1.98748 -0.00001 0.00001 -0.00022 -0.00020 1.98728 A49 1.94912 -0.00000 -0.00013 0.00005 -0.00008 1.94904 A50 1.93610 0.00000 -0.00015 0.00011 -0.00004 1.93605 A51 1.86124 -0.00002 0.00021 -0.00035 -0.00014 1.86110 A52 1.89793 0.00000 -0.00021 0.00025 0.00004 1.89797 A53 1.91268 0.00001 0.00018 -0.00007 0.00012 1.91279 A54 1.90622 0.00001 0.00012 -0.00001 0.00011 1.90633 A55 2.10950 0.00006 0.00116 -0.00007 0.00108 2.11058 A56 2.09970 -0.00008 -0.00086 -0.00017 -0.00105 2.09865 A57 2.07387 0.00002 -0.00019 0.00024 0.00004 2.07392 A58 2.11689 -0.00001 0.00010 -0.00018 -0.00008 2.11681 A59 2.08999 -0.00001 -0.00019 0.00011 -0.00008 2.08991 A60 2.07630 0.00002 0.00009 0.00007 0.00016 2.07647 A61 2.08317 -0.00001 -0.00006 0.00006 -0.00001 2.08317 A62 2.08522 0.00002 0.00024 -0.00012 0.00012 2.08534 A63 2.11479 -0.00001 -0.00018 0.00006 -0.00012 2.11468 A64 2.08956 0.00002 0.00010 0.00003 0.00013 2.08968 A65 2.17655 -0.00000 -0.00021 0.00014 -0.00007 2.17648 A66 2.01708 -0.00002 0.00011 -0.00016 -0.00005 2.01702 A67 2.09752 -0.00002 -0.00016 -0.00002 -0.00018 2.09735 A68 2.06701 -0.00001 0.00022 -0.00011 0.00010 2.06711 A69 2.11866 0.00003 -0.00006 0.00013 0.00007 2.11873 A70 2.10535 -0.00000 0.00021 -0.00012 0.00009 2.10544 A71 2.08191 -0.00000 0.00024 -0.00001 0.00023 2.08214 A72 2.09590 0.00001 -0.00043 0.00013 -0.00031 2.09560 A73 2.06459 -0.00001 0.00019 -0.00011 0.00008 2.06468 A74 1.94741 0.00001 -0.00015 0.00017 0.00002 1.94743 A75 1.94732 0.00000 -0.00013 0.00012 -0.00001 1.94731 A76 1.84861 -0.00002 0.00003 -0.00019 -0.00015 1.84845 A77 1.90497 -0.00000 -0.00029 0.00019 -0.00009 1.90488 A78 1.90713 0.00000 0.00027 -0.00017 0.00010 1.90723 A79 1.90718 0.00001 0.00029 -0.00015 0.00014 1.90732 D1 -1.02009 -0.00000 0.00146 -0.00034 0.00111 -1.01898 D2 -3.13963 0.00004 -0.00124 0.00178 0.00054 -3.13910 D3 1.06281 -0.00000 -0.00036 0.00088 0.00052 1.06333 D4 0.97858 0.00001 0.00021 0.00034 0.00056 0.97913 D5 -1.09022 0.00002 -0.00275 0.00166 -0.00109 -1.09132 D6 3.07176 0.00002 -0.00109 0.00067 -0.00042 3.07134 D7 3.09554 -0.00000 0.00203 -0.00133 0.00070 3.09624 D8 1.02674 0.00000 -0.00093 -0.00002 -0.00095 1.02579 D9 -1.09447 0.00000 0.00073 -0.00101 -0.00028 -1.09474 D10 -1.11895 0.00001 0.00101 -0.00020 0.00081 -1.11814 D11 3.09543 0.00002 -0.00195 0.00112 -0.00084 3.09460 D12 0.97423 0.00002 -0.00030 0.00013 -0.00017 0.97406 D13 3.12476 0.00002 -0.00033 0.00033 0.00002 3.12478 D14 -1.10470 -0.00011 0.00182 -0.00303 -0.00121 -1.10591 D15 1.03873 -0.00003 -0.00006 -0.00074 -0.00079 1.03794 D16 1.00092 0.00006 -0.00307 0.00247 -0.00060 1.00032 D17 3.05465 -0.00007 -0.00092 -0.00090 -0.00183 3.05282 D18 -1.08511 0.00001 -0.00280 0.00139 -0.00141 -1.08652 D19 -1.06531 0.00005 -0.00110 0.00093 -0.00016 -1.06547 D20 0.98842 -0.00008 0.00105 -0.00244 -0.00139 0.98703 D21 3.13185 0.00000 -0.00083 -0.00014 -0.00097 3.13088 D22 1.03879 -0.00002 -0.00198 0.00028 -0.00169 1.03710 D23 3.13177 -0.00007 -0.00239 -0.00089 -0.00327 3.12850 D24 -1.04341 -0.00003 -0.00085 -0.00095 -0.00180 -1.04521 D25 -1.05750 0.00003 -0.00069 0.00045 -0.00023 -1.05774 D26 3.13689 0.00006 -0.00094 0.00145 0.00051 3.13739 D27 1.01475 0.00005 -0.00174 0.00212 0.00038 1.01513 D28 1.95952 0.00009 0.05286 0.00129 0.05415 2.01367 D29 -1.16574 0.00006 0.04553 0.00133 0.04686 -1.11888 D30 -2.21118 0.00006 0.05227 0.00074 0.05302 -2.15816 D31 0.94675 0.00003 0.04494 0.00079 0.04573 0.99248 D32 -0.11338 0.00004 0.05213 0.00048 0.05261 -0.06077 D33 3.04454 0.00002 0.04480 0.00052 0.04532 3.08987 D34 1.01885 0.00001 0.00291 -0.00050 0.00243 1.02127 D35 -1.08625 0.00001 0.00537 -0.00216 0.00321 -1.08304 D36 3.13393 0.00002 0.00487 -0.00189 0.00299 3.13692 D37 -0.95379 -0.00003 -0.00183 -0.00029 -0.00212 -0.95591 D38 1.11779 -0.00002 0.00070 -0.00100 -0.00031 1.11748 D39 -3.03999 -0.00001 0.00031 -0.00080 -0.00050 -3.04050 D40 1.16322 -0.00003 -0.00347 0.00102 -0.00244 1.16077 D41 -3.04839 -0.00002 -0.00094 0.00030 -0.00063 -3.04902 D42 -0.92299 0.00000 -0.00133 0.00051 -0.00082 -0.92381 D43 -3.00901 -0.00002 -0.00306 0.00105 -0.00201 -3.01103 D44 -0.93743 -0.00001 -0.00053 0.00033 -0.00020 -0.93763 D45 1.18797 0.00001 -0.00092 0.00053 -0.00039 1.18757 D46 1.05263 -0.00001 0.00287 -0.00136 0.00152 1.05414 D47 3.12346 -0.00002 0.00103 -0.00084 0.00020 3.12366 D48 -1.05264 -0.00002 0.00279 -0.00178 0.00102 -1.05162 D49 -0.94163 -0.00001 -0.00366 0.00208 -0.00157 -0.94320 D50 1.16843 0.00001 -0.00325 0.00203 -0.00121 1.16722 D51 -3.01425 0.00001 -0.00345 0.00225 -0.00120 -3.01546 D52 0.84597 -0.00001 -0.00001 -0.00018 -0.00020 0.84578 D53 -1.26305 0.00003 -0.00018 0.00037 0.00020 -1.26286 D54 2.93565 -0.00002 -0.00005 -0.00024 -0.00029 2.93536 D55 -1.31935 -0.00002 -0.00048 0.00003 -0.00045 -1.31980 D56 2.85481 0.00001 -0.00065 0.00059 -0.00006 2.85475 D57 0.77032 -0.00003 -0.00051 -0.00003 -0.00054 0.76978 D58 2.86588 -0.00001 -0.00026 -0.00012 -0.00038 2.86550 D59 0.75686 0.00002 -0.00043 0.00044 0.00001 0.75687 D60 -1.32763 -0.00002 -0.00029 -0.00018 -0.00047 -1.32810 D61 1.14171 -0.00001 0.00198 -0.00094 0.00104 1.14275 D62 -2.96021 0.00002 0.00202 -0.00079 0.00123 -2.95898 D63 -0.88462 -0.00001 0.00200 -0.00101 0.00098 -0.88364 D64 -0.87119 -0.00003 0.00365 -0.00224 0.00141 -0.86978 D65 -2.97602 -0.00002 0.00198 0.00019 0.00217 -2.97384 D66 1.21137 -0.00000 0.00261 -0.00033 0.00228 1.21366 D67 1.21124 -0.00002 0.00306 -0.00179 0.00127 1.21250 D68 -0.89359 -0.00000 0.00139 0.00064 0.00203 -0.89156 D69 -2.98939 0.00001 0.00202 0.00012 0.00214 -2.98725 D70 -2.94372 -0.00001 0.00248 -0.00145 0.00103 -2.94269 D71 1.23464 0.00000 0.00082 0.00098 0.00179 1.23643 D72 -0.86116 0.00002 0.00145 0.00046 0.00191 -0.85925 D73 2.86218 -0.00003 -0.00602 0.00239 -0.00363 2.85855 D74 0.73669 0.00002 -0.00589 0.00251 -0.00338 0.73331 D75 -1.37408 0.00001 -0.00511 0.00223 -0.00288 -1.37696 D76 0.78608 0.00006 0.00286 0.00201 0.00487 0.79095 D77 2.85400 0.00006 0.00541 -0.00065 0.00476 2.85876 D78 -1.34438 0.00002 0.00514 -0.00063 0.00451 -1.33987 D79 -1.08306 0.00000 0.00291 -0.00067 0.00224 -1.08082 D80 1.03720 0.00000 0.00244 -0.00023 0.00221 1.03941 D81 3.11110 0.00000 0.00263 -0.00039 0.00224 3.11333 D82 -3.12550 -0.00003 -0.00747 0.00040 -0.00708 -3.13258 D83 0.01803 -0.00003 -0.00834 0.00064 -0.00770 0.01032 D84 -0.00001 -0.00000 -0.00025 0.00035 0.00010 0.00009 D85 -3.13967 -0.00000 -0.00112 0.00059 -0.00052 -3.14019 D86 3.12633 0.00003 0.00698 -0.00036 0.00662 3.13296 D87 -0.02183 0.00004 0.00986 -0.00056 0.00929 -0.01253 D88 0.00075 0.00000 -0.00022 -0.00031 -0.00053 0.00022 D89 3.13577 0.00001 0.00266 -0.00052 0.00214 3.13791 D90 -0.00010 0.00000 -0.00017 0.00003 -0.00014 -0.00024 D91 -3.13910 -0.00000 -0.00096 0.00003 -0.00093 -3.14003 D92 3.13957 0.00000 0.00069 -0.00021 0.00048 3.14005 D93 0.00057 -0.00000 -0.00010 -0.00021 -0.00031 0.00026 D94 -0.00052 0.00000 0.00105 -0.00046 0.00059 0.00007 D95 -3.14077 -0.00000 0.00015 -0.00031 -0.00016 -3.14093 D96 3.13844 0.00001 0.00186 -0.00046 0.00140 3.13984 D97 -0.00181 0.00000 0.00095 -0.00031 0.00065 -0.00117 D98 0.00126 -0.00000 -0.00153 0.00051 -0.00102 0.00024 D99 -3.13932 -0.00000 -0.00132 0.00032 -0.00100 -3.14031 D100 -3.14156 0.00000 -0.00070 0.00037 -0.00033 3.14129 D101 0.00105 -0.00000 -0.00049 0.00018 -0.00031 0.00074 D102 0.00115 0.00000 0.00066 -0.00015 0.00050 0.00165 D103 -3.13915 -0.00000 -0.00021 -0.00001 -0.00022 -3.13937 D104 -0.00137 0.00000 0.00111 -0.00011 0.00099 -0.00038 D105 -3.13635 -0.00001 -0.00179 0.00009 -0.00170 -3.13805 D106 3.13917 0.00000 0.00089 0.00008 0.00097 3.14013 D107 0.00420 -0.00001 -0.00201 0.00029 -0.00173 0.00247 D108 -1.06811 -0.00000 0.00011 -0.00043 -0.00032 -1.06843 D109 1.06797 -0.00000 -0.00045 0.00003 -0.00043 1.06754 D110 3.14153 -0.00000 -0.00015 -0.00020 -0.00035 3.14118 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.192470 0.001800 NO RMS Displacement 0.033859 0.001200 NO Predicted change in Energy=-8.735191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068015 -0.177381 -0.225066 2 8 0 0.230626 -0.382022 1.178297 3 6 0 1.616233 -0.461494 1.521484 4 8 0 2.294997 0.726696 1.157747 5 6 0 2.241378 0.995151 -0.245205 6 6 0 0.778830 1.101420 -0.663639 7 1 0 0.322444 1.963018 -0.159101 8 8 0 0.682465 1.235642 -2.080310 9 6 0 -0.658453 1.317025 -2.545809 10 6 0 -1.548999 0.151349 -2.074960 11 6 0 -1.409243 -0.093056 -0.563009 12 8 0 -2.085690 -1.315101 -0.274650 13 1 0 -1.780300 -1.596089 0.604220 14 1 0 -1.862704 0.741340 -0.009712 15 8 0 -1.153540 -1.005228 -2.793776 16 1 0 -1.536409 -1.751368 -2.298728 17 1 0 -2.591263 0.417030 -2.302977 18 8 0 -1.294728 2.498436 -2.128818 19 6 0 -0.731565 3.681258 -2.682067 20 1 0 0.314224 3.811246 -2.380187 21 1 0 -0.782857 3.664169 -3.780876 22 1 0 -1.327557 4.516276 -2.307145 23 1 0 -0.563858 1.281180 -3.638979 24 1 0 2.733949 0.192846 -0.817074 25 1 0 2.787409 1.927545 -0.408128 26 6 0 1.734271 -0.657941 3.005834 27 6 0 2.273792 -1.828694 3.532072 28 6 0 2.377409 -2.023900 4.912848 29 6 0 1.930599 -1.023399 5.782291 30 6 0 1.384971 0.161307 5.259666 31 6 0 1.289290 0.338435 3.888340 32 1 0 0.870611 1.255507 3.486402 33 1 0 1.045914 0.924266 5.953399 34 8 0 1.980031 -1.098400 7.143375 35 6 0 2.523003 -2.268934 7.733165 36 1 0 1.945089 -3.162700 7.462909 37 1 0 3.571901 -2.417375 7.444127 38 1 0 2.464819 -2.114877 8.812150 39 1 0 2.803569 -2.945989 5.290674 40 1 0 2.624486 -2.610159 2.861701 41 1 0 2.057606 -1.310273 0.968506 42 1 0 0.506550 -1.023507 -0.777260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427497 0.000000 3 C 2.351198 1.429685 0.000000 4 O 2.772900 2.343353 1.415917 0.000000 5 C 2.469563 2.822425 2.373564 1.429411 0.000000 6 C 1.527395 2.427727 2.814019 2.399297 1.524935 7 H 2.156477 2.701162 3.221259 2.674611 2.150926 8 O 2.411662 3.665995 4.089635 3.652985 2.419846 9 C 2.854270 4.188818 4.988005 4.773645 3.715562 10 C 2.478892 3.746362 4.829976 5.055464 4.292663 11 C 1.517764 2.409319 3.692474 4.165860 3.822594 12 O 2.436249 2.889119 4.202258 5.040943 4.905267 13 H 2.473200 2.418129 3.696635 4.723322 4.859006 14 H 2.148977 2.656189 3.986775 4.318525 4.118661 15 O 2.962398 4.252255 5.156429 5.523269 4.692781 16 H 3.058053 4.133670 5.118295 5.724307 5.102156 17 H 3.426777 4.552012 5.753375 5.995668 5.284228 18 O 3.555466 4.643356 5.528072 5.179450 4.279242 19 C 4.643843 5.686693 6.351724 5.712590 4.689548 20 H 4.540299 5.500300 5.930815 5.094594 4.025228 21 H 5.303327 6.480140 7.133845 6.518583 5.363826 22 H 5.321005 6.210440 6.935596 6.284050 5.420997 23 H 3.765829 5.157868 5.866863 5.611513 4.412353 24 H 2.755857 3.252477 2.673257 2.092269 1.101523 25 H 3.443738 3.793150 3.286725 2.033832 1.092728 26 C 3.666887 2.382640 1.501939 2.376354 3.682271 27 C 4.659224 3.436225 2.518747 3.488250 4.716245 28 C 5.927992 4.609914 3.810755 4.655465 5.978183 29 C 6.346125 4.949549 4.309181 4.958027 6.364105 30 C 5.650785 4.276130 3.796758 4.239523 5.633146 31 C 4.321769 2.997359 2.519680 2.935699 4.292311 32 H 4.058611 2.901453 2.713844 2.780495 3.983927 33 H 6.351641 5.017238 4.678404 4.959589 6.313228 34 O 7.667986 6.257457 5.669538 6.265615 7.683903 35 C 8.586909 7.195952 6.532539 7.229241 8.624845 36 H 8.458162 7.082930 6.534921 7.416530 8.763021 37 H 8.724179 7.386975 6.536651 7.143825 8.517126 38 H 9.548289 8.140645 7.523801 8.166594 9.579033 39 H 6.750691 5.486857 4.667899 5.552328 6.818695 40 H 4.688506 3.678180 2.725715 3.761200 4.774714 41 H 2.581962 2.059980 1.104998 2.059468 2.611866 42 H 1.101436 2.076498 2.613710 3.163227 2.714348 6 7 8 9 10 6 C 0.000000 7 H 1.097815 0.000000 8 O 1.426275 2.085602 0.000000 9 C 2.377989 2.660045 1.421751 0.000000 10 C 2.883270 3.233412 2.480958 1.540640 0.000000 11 C 2.494907 2.718330 2.905664 2.546274 1.537940 12 O 3.767805 4.069216 4.174851 3.758091 2.383196 13 H 3.928507 4.203741 4.614176 4.434801 3.207031 14 H 2.744992 2.507925 3.318072 2.865907 2.170656 15 O 3.565039 4.234445 2.983529 2.387353 1.418011 16 H 4.021473 4.672259 3.727377 3.201077 1.915872 17 H 3.809638 3.933951 3.381864 2.145859 1.099497 18 O 2.897938 2.604171 2.346550 1.405155 2.361434 19 C 3.607064 3.229341 2.888362 2.369285 3.673832 20 H 3.241227 2.889505 2.619020 2.682289 4.118205 21 H 4.327091 4.151248 3.307089 2.655175 3.979577 22 H 4.335807 3.722328 3.854115 3.277174 4.376704 23 H 3.269216 3.655131 1.996207 1.097840 2.166375 24 H 2.161375 3.062971 2.625219 3.969975 4.464039 25 H 2.186815 2.477766 2.775917 4.100779 4.973695 26 C 4.180102 4.345054 5.528184 6.359746 6.103219 27 C 5.331461 5.640000 6.589485 7.445418 7.069166 28 C 6.589407 6.770750 7.899475 8.718360 8.305290 29 C 6.884145 6.841418 8.275362 9.029842 8.673179 30 C 6.027998 5.808456 7.451373 8.150872 7.899684 31 C 4.643622 4.467196 6.066136 6.793351 6.606953 32 H 4.153915 3.753765 5.569927 6.223295 6.164610 33 H 6.624795 6.242201 8.047952 8.677308 8.472633 34 O 8.199486 8.089872 9.602490 10.328416 9.949554 35 C 9.214540 9.221700 10.581774 11.341873 10.892120 36 H 9.251144 9.327433 10.583604 11.270351 10.684686 37 H 9.269252 9.357130 10.602277 11.473467 11.110128 38 H 10.147793 10.084758 11.534663 12.269312 11.822675 39 H 7.478966 7.743021 8.735933 9.569188 9.098951 40 H 5.441534 5.944627 6.556303 7.445914 7.029546 41 H 3.180476 3.872559 4.203329 5.160434 4.940305 42 H 2.145310 3.055379 2.613931 3.156435 2.699924 11 12 13 14 15 11 C 0.000000 12 O 1.426227 0.000000 13 H 1.938870 0.971921 0.000000 14 H 1.099082 2.085393 2.418115 0.000000 15 O 2.423585 2.703871 3.505471 3.362206 0.000000 16 H 2.403933 2.142179 2.917311 3.399950 0.973851 17 H 2.164451 2.714772 3.627962 2.427970 2.081046 18 O 3.029967 4.313539 4.946758 2.810800 3.569000 19 C 4.381222 5.709020 6.304754 4.130869 4.706771 20 H 4.638540 6.039231 6.521733 4.447752 5.052110 21 H 4.986358 6.227690 6.920569 4.891899 4.786966 22 H 4.928958 6.221797 6.785428 4.451373 5.545638 23 H 3.473441 4.513907 5.269075 3.892301 2.507939 24 H 4.160809 5.079079 5.059527 4.699138 4.522754 25 H 4.660334 5.854884 5.857031 4.815535 5.461095 26 C 4.789303 5.077946 4.358908 4.897932 6.488108 27 C 5.774675 5.810335 5.006204 6.021620 7.241620 28 C 6.931948 6.879810 6.002819 7.060928 8.537994 29 C 7.230693 7.273390 6.396183 7.144981 9.113791 30 C 6.463426 6.697307 5.897504 6.216927 8.524246 31 C 5.223291 5.608490 4.893895 5.029136 7.240409 32 H 4.838810 5.430769 4.844161 4.467459 6.974865 33 H 7.037493 7.321906 6.553883 6.637184 9.223536 34 O 8.478576 8.461923 7.559651 8.325738 10.419929 35 C 9.435227 9.288431 8.354220 9.394058 11.221872 36 H 9.224404 8.917995 7.960805 9.250994 10.929583 37 H 9.712285 9.633424 8.723811 9.750493 11.363917 38 H 10.343583 10.193954 9.255283 10.232823 12.207430 39 H 7.755812 7.585346 6.693051 7.966467 9.207801 40 H 5.859643 5.805139 5.052395 6.293841 6.988112 41 H 3.980728 4.325778 3.865736 4.531540 4.955732 42 H 2.140539 2.656568 2.732402 3.052406 2.612005 16 17 18 19 20 16 H 0.000000 17 H 2.411366 0.000000 18 O 4.260060 2.458370 0.000000 19 C 5.505284 3.775894 1.422078 0.000000 20 H 5.862948 4.468615 2.091742 1.096223 0.000000 21 H 5.665038 3.999804 2.085723 1.100138 1.785259 22 H 6.271129 4.289614 2.025971 1.092258 1.788253 23 H 3.455211 2.577214 2.072792 2.589243 2.959192 24 H 4.920491 5.533177 4.823553 5.258993 4.625063 25 H 5.983660 5.899341 4.466603 4.541970 3.681575 26 C 6.327031 6.931759 6.745533 7.567115 7.141386 27 C 6.965762 7.922110 7.968944 8.832173 8.402597 28 C 8.209694 9.094722 9.138992 9.994863 9.565251 29 C 8.823433 9.375160 9.240764 10.043221 9.623540 30 C 8.325990 8.548064 8.199553 8.940968 8.534396 31 C 7.115593 7.307344 6.895574 7.643859 7.232261 32 H 6.950020 6.797391 6.145264 6.819183 6.423258 33 H 9.051244 9.036265 8.560307 9.237517 8.849785 34 O 10.096783 10.603151 10.470666 11.257762 10.843329 35 C 10.834463 11.579908 11.600070 12.428760 12.005299 36 H 10.459553 11.347488 11.599402 12.526963 12.173011 37 H 11.020962 11.875372 11.810612 12.579863 12.079955 38 H 11.814972 12.470788 12.454783 13.263826 12.845715 39 H 8.823919 9.903416 10.074059 10.953638 10.521368 40 H 6.684355 7.939888 8.146365 9.032075 8.605182 41 H 4.877123 5.941225 5.944562 6.783918 6.362632 42 H 2.649213 3.741578 4.180358 5.224560 5.097175 21 22 23 24 25 21 H 0.000000 22 H 1.787363 0.000000 23 H 2.397234 3.580903 0.000000 24 H 5.762130 6.116223 4.474724 0.000000 25 H 5.209424 5.219266 4.699700 1.783052 0.000000 26 C 8.430659 8.023407 7.293499 4.042007 4.410099 27 C 9.643333 9.344775 8.315500 4.818032 5.467935 28 C 10.859201 10.422522 9.628517 6.154111 6.640391 29 C 10.990465 10.331629 10.014676 6.758420 6.911113 30 C 9.934834 9.142220 9.178123 6.224749 6.100026 31 C 8.612269 7.917466 7.809190 4.924343 4.819675 32 H 7.832557 7.002124 7.268385 4.808449 4.392393 33 H 10.276555 9.315175 9.733061 7.015963 6.671461 34 O 12.233351 11.479418 11.331061 8.099658 8.175170 35 C 13.368006 12.715098 12.306815 8.900082 9.163024 36 H 13.433933 12.850325 12.218626 8.968841 9.411340 37 H 13.488876 12.929327 12.394315 8.704186 9.008421 38 H 14.231271 13.490478 13.256572 9.905552 10.072674 39 H 11.783449 11.422716 10.437779 6.867439 7.498529 40 H 9.751975 9.649958 8.219909 4.626252 5.595452 41 H 7.441098 7.492522 5.900561 2.430041 3.593216 42 H 5.714769 6.032718 3.827112 2.538189 3.747971 26 27 28 29 30 26 C 0.000000 27 C 1.392362 0.000000 28 C 2.432318 1.398350 0.000000 29 C 2.807280 2.414492 1.398775 0.000000 30 C 2.423414 2.781132 2.424942 1.405125 0.000000 31 C 1.403421 2.406787 2.795397 2.419282 1.386025 32 H 2.153634 3.388702 3.880682 3.404129 2.146230 33 H 3.415458 3.866433 3.398133 2.146007 1.085510 34 O 4.168171 3.696098 2.447389 1.364045 2.342929 35 C 5.056190 4.231443 2.834684 2.389186 3.649574 36 H 5.117009 4.164025 2.826054 2.720532 4.027038 37 H 5.115753 4.163629 2.826483 2.720061 4.025435 38 H 6.030726 5.291277 3.901342 3.264469 4.355138 39 H 3.405738 2.149812 1.083796 2.167975 3.415944 40 H 2.150444 1.087690 2.147545 3.395457 3.868806 41 H 2.163513 2.624379 4.021115 4.823998 4.586070 42 H 3.994088 4.726713 6.072745 6.712349 6.214490 31 32 33 34 35 31 C 0.000000 32 H 1.085296 0.000000 33 H 2.160301 2.495301 0.000000 34 O 3.624483 4.488334 2.525826 0.000000 35 C 4.806569 5.760823 3.942828 1.418740 0.000000 36 H 5.046342 6.040502 4.448644 2.089176 1.098107 37 H 5.044643 6.037434 4.446284 2.089066 1.098073 38 H 5.625345 6.501121 4.407056 2.013220 1.091479 39 H 3.879049 4.964302 4.302026 2.743046 2.550075 40 H 3.395724 4.290653 4.954054 4.586226 4.884454 41 H 3.440055 3.785760 5.555703 6.178990 6.848083 42 H 4.922946 4.848222 7.027553 8.056874 8.834281 36 37 38 39 40 36 H 0.000000 37 H 1.789519 0.000000 38 H 1.785637 1.785671 0.000000 39 H 2.345753 2.346726 3.634045 0.000000 40 H 4.683802 4.683309 5.973159 2.458610 0.000000 41 H 6.754363 6.741841 7.895312 4.681150 2.365427 42 H 8.633999 8.884281 9.847979 6.766983 4.499462 41 42 41 H 0.000000 42 H 2.352809 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 -1.419617 0.554287 0.286989 2 8 0 -0.042944 0.543657 -0.090380 3 6 0 0.738388 -0.179389 0.863939 4 8 0 0.290452 -1.518226 0.972066 5 6 0 -1.068779 -1.620936 1.402364 6 6 0 -1.950569 -0.872700 0.408373 7 1 0 -1.890091 -1.368102 -0.569439 8 8 0 -3.297619 -0.839405 0.875926 9 6 0 -4.175300 -0.134786 0.007270 10 6 0 -3.705872 1.295659 -0.319894 11 6 0 -2.227317 1.323691 -0.742208 12 8 0 -1.836912 2.694221 -0.800142 13 1 0 -0.865047 2.701809 -0.807231 14 1 0 -2.114142 0.846112 -1.725616 15 8 0 -3.894912 2.083549 0.843828 16 1 0 -3.359143 2.883081 0.695209 17 1 0 -4.325341 1.666622 -1.149073 18 8 0 -4.343582 -0.790537 -1.224043 19 6 0 -4.998335 -2.048706 -1.121018 20 1 0 -4.424334 -2.754937 -0.509901 21 1 0 -6.000865 -1.935224 -0.682432 22 1 0 -5.092379 -2.436405 -2.137814 23 1 0 -5.120090 -0.086838 0.564339 24 1 0 -1.195204 -1.190452 2.408373 25 1 0 -1.305475 -2.686863 1.445113 26 6 0 2.171294 -0.177378 0.413834 27 6 0 3.155671 0.462209 1.162567 28 6 0 4.490154 0.477854 0.745084 29 6 0 4.843027 -0.161733 -0.447804 30 6 0 3.855935 -0.809760 -1.209440 31 6 0 2.537717 -0.815397 -0.781264 32 1 0 1.777177 -1.319238 -1.369132 33 1 0 4.153264 -1.300402 -2.130959 34 8 0 6.107796 -0.214642 -0.955915 35 6 0 7.150534 0.418753 -0.231808 36 1 0 6.975247 1.498202 -0.132292 37 1 0 7.272379 -0.019871 0.767455 38 1 0 8.060512 0.253408 -0.811401 39 1 0 5.232814 0.983278 1.351398 40 1 0 2.888475 0.960269 2.091875 41 1 0 0.625698 0.316803 1.844814 42 1 0 -1.533279 1.049795 1.264082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7190475 0.1154344 0.1097078 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 1915.8342112719 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-13362/537418/Gau-20642.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 -0.004447 -0.000255 -0.000313 Ang= -0.51 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) = -1110.14333677 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 -0.000007774 -0.000124302 -0.000102858 2 8 0.000408973 -0.000023672 0.000124313 3 6 -0.000480880 0.000124738 -0.000158432 4 8 0.000097426 -0.000054215 -0.000046963 5 6 -0.000030360 0.000019245 0.000044415 6 6 0.000016571 0.000024757 -0.000617211 7 1 0.000012379 0.000007326 0.000130107 8 8 -0.000002408 0.000049077 0.000431431 9 6 0.000016687 -0.000115735 -0.000053727 10 6 0.000025819 -0.000096833 0.000011269 11 6 -0.000029515 -0.000010218 0.000031311 12 8 -0.000012721 0.000026348 -0.000078635 13 1 0.000002681 0.000037185 0.000027513 14 1 0.000029655 -0.000009114 0.000019864 15 8 0.000009223 -0.000001871 0.000076723 16 1 0.000009425 0.000056638 -0.000071452 17 1 -0.000011610 0.000038991 -0.000009307 18 8 -0.000047385 0.000058922 0.000002868 19 6 0.000010944 -0.000000385 0.000010545 20 1 -0.000017624 0.000002635 0.000001691 21 1 -0.000003959 0.000000997 0.000007663 22 1 0.000000712 0.000011973 -0.000005099 23 1 -0.000003229 -0.000020074 0.000024318 24 1 0.000035796 0.000006824 0.000014845 25 1 -0.000001911 0.000014824 -0.000026442 26 6 0.000031408 -0.000141208 0.000112414 27 6 -0.000013045 0.000053649 -0.000094369 28 6 0.000003514 0.000020487 0.000087590 29 6 0.000054036 -0.000114535 0.000001901 30 6 -0.000025154 0.000085867 -0.000102503 31 6 -0.000049918 0.000080162 0.000115937 32 1 0.000007193 -0.000021216 -0.000017894 33 1 0.000007071 -0.000007688 0.000020533 34 8 -0.000021063 0.000002508 0.000024663 35 6 0.000007803 -0.000002250 -0.000028584 36 1 -0.000003184 0.000006225 0.000006814 37 1 -0.000005272 0.000005491 0.000005290 38 1 0.000003548 -0.000005306 0.000005077 39 1 0.000007282 -0.000004494 0.000006352 40 1 0.000003284 0.000006254 0.000000304 41 1 0.000019189 -0.000015340 0.000009550 42 1 -0.000053606 0.000027336 0.000058173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617211 RMS 0.000100553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000394393 RMS 0.000044912 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 6 7 8 9 10 DE= -1.10D-05 DEPred=-8.74D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 2.1405D+00 3.7188D-01 Trust test= 1.26D+00 RLast= 1.24D-01 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00081 0.00510 0.00543 0.00680 0.00957 Eigenvalues --- 0.01360 0.01471 0.01472 0.01490 0.01567 Eigenvalues --- 0.01798 0.02019 0.02123 0.02640 0.02736 Eigenvalues --- 0.02797 0.02813 0.02828 0.02835 0.02841 Eigenvalues --- 0.02847 0.02852 0.03180 0.04004 0.04494 Eigenvalues --- 0.04852 0.04990 0.05193 0.05423 0.05603 Eigenvalues --- 0.05945 0.06123 0.06314 0.06550 0.06877 Eigenvalues --- 0.06959 0.07121 0.07205 0.07544 0.09010 Eigenvalues --- 0.09914 0.10046 0.10113 0.10379 0.10593 Eigenvalues --- 0.10663 0.11323 0.11409 0.12111 0.14230 Eigenvalues --- 0.15146 0.15873 0.15935 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16010 Eigenvalues --- 0.16035 0.16084 0.16427 0.17998 0.18560 Eigenvalues --- 0.18902 0.20158 0.20319 0.21326 0.22010 Eigenvalues --- 0.22872 0.23297 0.23890 0.24872 0.25002 Eigenvalues --- 0.25079 0.25338 0.27302 0.27707 0.28255 Eigenvalues --- 0.29700 0.30790 0.30985 0.31637 0.31705 Eigenvalues --- 0.31717 0.31749 0.31793 0.31821 0.31909 Eigenvalues --- 0.31970 0.32009 0.32022 0.32047 0.32061 Eigenvalues --- 0.32436 0.33238 0.33276 0.33325 0.33440 Eigenvalues --- 0.37167 0.37692 0.38072 0.39851 0.41223 Eigenvalues --- 0.42433 0.42810 0.43188 0.43202 0.44173 Eigenvalues --- 0.47396 0.49921 0.50271 0.50373 0.55346 Eigenvalues --- 0.56211 0.56492 0.57572 0.58949 0.59510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.35627042D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31525 -0.18726 -0.29499 0.04643 0.16707 RFO-DIIS coefs: -0.03481 -0.04614 0.03446 Iteration 1 RMS(Cart)= 0.00841531 RMS(Int)= 0.00002473 Iteration 2 RMS(Cart)= 0.00003893 RMS(Int)= 0.00001087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69758 0.00007 0.00014 0.00001 0.00015 2.69773 R2 2.88636 0.00007 0.00043 -0.00009 0.00037 2.88672 R3 2.86816 0.00002 -0.00051 0.00047 -0.00004 2.86812 R4 2.08141 -0.00007 -0.00002 -0.00017 -0.00020 2.08121 R5 2.70171 -0.00036 -0.00020 -0.00081 -0.00101 2.70071 R6 2.67570 0.00003 0.00035 -0.00001 0.00033 2.67602 R7 2.83825 0.00015 0.00004 0.00039 0.00043 2.83868 R8 2.08814 0.00001 -0.00015 0.00018 0.00003 2.08817 R9 2.70120 0.00001 0.00034 -0.00023 0.00011 2.70130 R10 2.88171 0.00001 0.00027 -0.00032 -0.00005 2.88166 R11 2.08158 0.00000 0.00012 -0.00008 0.00004 2.08162 R12 2.06496 0.00002 -0.00013 0.00017 0.00004 2.06500 R13 2.07457 0.00006 -0.00017 0.00033 0.00017 2.07474 R14 2.69527 -0.00039 0.00003 -0.00089 -0.00085 2.69442 R15 2.68672 -0.00000 -0.00013 0.00009 -0.00004 2.68668 R16 2.91139 -0.00005 0.00009 -0.00027 -0.00020 2.91119 R17 2.65536 0.00009 0.00000 0.00020 0.00020 2.65556 R18 2.07462 -0.00002 0.00005 -0.00010 -0.00005 2.07456 R19 2.90629 -0.00003 -0.00027 0.00018 -0.00011 2.90618 R20 2.67965 -0.00004 -0.00023 0.00008 -0.00015 2.67950 R21 2.07775 0.00002 -0.00009 0.00015 0.00006 2.07781 R22 2.69518 -0.00006 0.00011 -0.00019 -0.00008 2.69510 R23 2.07696 -0.00001 0.00008 -0.00009 -0.00001 2.07695 R24 1.83667 0.00001 -0.00005 0.00005 -0.00000 1.83666 R25 1.84031 -0.00008 -0.00010 -0.00006 -0.00016 1.84016 R26 2.68734 0.00000 0.00008 -0.00006 0.00002 2.68736 R27 2.07156 -0.00002 -0.00005 0.00001 -0.00004 2.07152 R28 2.07896 -0.00001 -0.00004 0.00002 -0.00002 2.07894 R29 2.06407 0.00001 -0.00004 0.00006 0.00002 2.06409 R30 2.63118 -0.00005 -0.00004 -0.00005 -0.00010 2.63109 R31 2.65208 0.00009 0.00005 0.00011 0.00017 2.65225 R32 2.64250 0.00007 -0.00002 0.00014 0.00012 2.64262 R33 2.05544 -0.00000 -0.00004 0.00003 -0.00001 2.05542 R34 2.64330 -0.00004 0.00003 -0.00008 -0.00005 2.64325 R35 2.04808 0.00001 -0.00005 0.00007 0.00003 2.04810 R36 2.65530 0.00009 0.00006 0.00012 0.00018 2.65548 R37 2.57767 0.00001 -0.00004 0.00006 0.00002 2.57769 R38 2.61921 -0.00004 -0.00010 0.00001 -0.00009 2.61912 R39 2.05132 0.00001 -0.00004 0.00005 0.00002 2.05133 R40 2.05091 -0.00001 -0.00004 0.00002 -0.00002 2.05089 R41 2.68103 -0.00001 0.00003 -0.00003 -0.00001 2.68102 R42 2.07512 -0.00001 -0.00004 0.00003 -0.00001 2.07511 R43 2.07506 -0.00001 -0.00004 0.00002 -0.00002 2.07504 R44 2.06260 0.00000 -0.00005 0.00006 0.00001 2.06261 A1 1.92762 -0.00004 -0.00021 -0.00038 -0.00056 1.92705 A2 1.91530 0.00003 0.00007 -0.00020 -0.00016 1.91514 A3 1.91493 0.00000 -0.00036 0.00049 0.00013 1.91506 A4 1.92038 -0.00001 0.00042 -0.00054 -0.00011 1.92027 A5 1.89012 0.00003 -0.00000 0.00059 0.00060 1.89072 A6 1.89502 -0.00001 0.00008 0.00005 0.00013 1.89515 A7 1.93302 0.00007 0.00107 -0.00051 0.00062 1.93364 A8 1.93509 0.00002 0.00019 0.00030 0.00053 1.93562 A9 1.89723 -0.00000 -0.00020 0.00029 0.00008 1.89732 A10 1.88566 0.00001 0.00024 -0.00008 0.00016 1.88582 A11 1.90283 0.00001 -0.00018 0.00001 -0.00018 1.90265 A12 1.90133 -0.00002 -0.00013 -0.00027 -0.00040 1.90093 A13 1.94197 -0.00001 0.00007 -0.00025 -0.00018 1.94180 A14 1.97334 0.00005 0.00019 0.00007 0.00032 1.97366 A15 1.89482 -0.00005 -0.00017 -0.00014 -0.00026 1.89456 A16 1.93477 0.00001 0.00006 -0.00004 0.00002 1.93478 A17 1.86277 0.00002 -0.00036 0.00045 0.00007 1.86284 A18 1.91472 0.00003 -0.00015 0.00045 0.00030 1.91502 A19 1.95938 0.00001 0.00104 -0.00100 0.00002 1.95941 A20 1.89719 -0.00002 -0.00043 0.00028 -0.00015 1.89704 A21 1.88515 -0.00001 -0.00042 0.00015 -0.00023 1.88492 A22 1.90886 -0.00003 -0.00045 -0.00022 -0.00066 1.90820 A23 1.90981 0.00002 0.00053 0.00025 0.00080 1.91061 A24 1.90424 -0.00003 -0.00017 -0.00057 -0.00073 1.90351 A25 1.92187 0.00002 0.00061 -0.00020 0.00037 1.92224 A26 1.93322 0.00003 -0.00017 0.00058 0.00041 1.93363 A27 1.97612 0.00006 0.00009 0.00040 0.00052 1.97664 A28 1.98428 0.00002 0.00016 -0.00009 0.00008 1.98436 A29 1.95847 0.00001 0.00002 0.00014 0.00016 1.95863 A30 1.81613 0.00000 -0.00001 -0.00002 -0.00003 1.81610 A31 1.85845 -0.00003 -0.00006 -0.00009 -0.00016 1.85829 A32 1.90649 -0.00001 -0.00002 -0.00010 -0.00012 1.90637 A33 1.94117 0.00001 -0.00010 0.00016 0.00006 1.94123 A34 1.94783 -0.00003 -0.00002 -0.00015 -0.00017 1.94767 A35 1.87653 0.00000 -0.00023 -0.00003 -0.00026 1.87627 A36 1.87731 -0.00003 0.00022 -0.00052 -0.00029 1.87702 A37 1.92132 0.00002 0.00031 0.00004 0.00035 1.92167 A38 1.90543 0.00003 -0.00021 0.00030 0.00009 1.90552 A39 1.93513 0.00001 -0.00009 0.00035 0.00027 1.93540 A40 1.89249 -0.00004 0.00008 -0.00012 -0.00003 1.89246 A41 1.94874 0.00003 0.00015 0.00017 0.00032 1.94906 A42 1.90886 0.00001 -0.00052 0.00025 -0.00028 1.90858 A43 1.86694 0.00001 -0.00028 0.00020 -0.00009 1.86684 A44 1.91428 0.00001 0.00016 -0.00003 0.00014 1.91442 A45 1.93160 -0.00001 0.00042 -0.00047 -0.00005 1.93155 A46 1.85617 -0.00006 0.00025 -0.00038 -0.00013 1.85604 A47 1.83132 0.00003 0.00040 -0.00021 0.00019 1.83152 A48 1.98728 0.00004 0.00007 0.00005 0.00012 1.98739 A49 1.94904 -0.00000 0.00002 -0.00004 -0.00002 1.94902 A50 1.93605 -0.00000 -0.00002 -0.00001 -0.00003 1.93602 A51 1.86110 0.00002 0.00001 0.00007 0.00007 1.86117 A52 1.89797 0.00000 -0.00001 0.00005 0.00004 1.89801 A53 1.91279 -0.00001 -0.00001 -0.00002 -0.00003 1.91276 A54 1.90633 -0.00001 0.00002 -0.00005 -0.00003 1.90630 A55 2.11058 -0.00001 0.00023 -0.00010 0.00014 2.11072 A56 2.09865 0.00000 -0.00030 0.00013 -0.00017 2.09848 A57 2.07392 0.00001 0.00007 -0.00003 0.00005 2.07396 A58 2.11681 0.00000 -0.00002 0.00003 0.00000 2.11682 A59 2.08991 -0.00000 -0.00009 0.00003 -0.00005 2.08985 A60 2.07647 0.00000 0.00011 -0.00006 0.00005 2.07651 A61 2.08317 -0.00001 -0.00004 0.00001 -0.00003 2.08313 A62 2.08534 0.00001 0.00011 -0.00004 0.00007 2.08541 A63 2.11468 -0.00000 -0.00007 0.00003 -0.00004 2.11464 A64 2.08968 0.00000 0.00005 -0.00002 0.00003 2.08971 A65 2.17648 0.00001 0.00002 0.00001 0.00002 2.17650 A66 2.01702 -0.00001 -0.00007 0.00002 -0.00005 2.01697 A67 2.09735 0.00000 -0.00003 0.00002 -0.00001 2.09734 A68 2.06711 -0.00002 -0.00011 -0.00005 -0.00016 2.06695 A69 2.11873 0.00002 0.00014 0.00003 0.00017 2.11890 A70 2.10544 -0.00001 -0.00003 -0.00001 -0.00004 2.10540 A71 2.08214 -0.00002 -0.00003 -0.00009 -0.00012 2.08202 A72 2.09560 0.00003 0.00007 0.00010 0.00016 2.09576 A73 2.06468 -0.00003 -0.00001 -0.00007 -0.00008 2.06459 A74 1.94743 -0.00000 -0.00001 -0.00001 -0.00002 1.94741 A75 1.94731 -0.00000 -0.00001 -0.00002 -0.00002 1.94729 A76 1.84845 0.00001 0.00000 0.00003 0.00004 1.84849 A77 1.90488 0.00001 -0.00003 0.00008 0.00005 1.90493 A78 1.90723 -0.00001 0.00001 -0.00004 -0.00003 1.90720 A79 1.90732 -0.00001 0.00004 -0.00005 -0.00001 1.90731 D1 -1.01898 0.00000 0.00085 -0.00084 -0.00002 -1.01900 D2 -3.13910 0.00002 0.00042 0.00021 0.00059 -3.13851 D3 1.06333 0.00001 0.00050 -0.00004 0.00045 1.06378 D4 0.97913 -0.00003 0.00034 0.00073 0.00108 0.98021 D5 -1.09132 0.00003 0.00098 0.00146 0.00245 -1.08886 D6 3.07134 -0.00000 0.00113 0.00072 0.00186 3.07319 D7 3.09624 -0.00003 0.00056 -0.00012 0.00044 3.09667 D8 1.02579 0.00003 0.00121 0.00060 0.00181 1.02760 D9 -1.09474 0.00000 0.00135 -0.00013 0.00122 -1.09353 D10 -1.11814 -0.00003 0.00090 -0.00001 0.00089 -1.11725 D11 3.09460 0.00003 0.00155 0.00071 0.00226 3.09686 D12 0.97406 -0.00000 0.00170 -0.00002 0.00167 0.97573 D13 3.12478 -0.00003 -0.00052 -0.00041 -0.00091 3.12387 D14 -1.10591 -0.00004 -0.00073 -0.00015 -0.00086 -1.10677 D15 1.03794 -0.00003 -0.00046 -0.00045 -0.00090 1.03704 D16 1.00032 0.00000 -0.00058 0.00054 -0.00003 1.00029 D17 3.05282 -0.00000 -0.00078 0.00080 0.00002 3.05284 D18 -1.08652 0.00001 -0.00052 0.00050 -0.00002 -1.08654 D19 -1.06547 -0.00002 -0.00088 0.00010 -0.00077 -1.06624 D20 0.98703 -0.00002 -0.00108 0.00036 -0.00072 0.98631 D21 3.13088 -0.00001 -0.00082 0.00006 -0.00076 3.13012 D22 1.03710 -0.00003 -0.00187 0.00063 -0.00123 1.03586 D23 3.12850 -0.00000 -0.00210 0.00101 -0.00108 3.12742 D24 -1.04521 -0.00001 -0.00198 0.00083 -0.00115 -1.04636 D25 -1.05774 0.00002 0.00153 0.00006 0.00157 -1.05617 D26 3.13739 -0.00000 0.00176 -0.00050 0.00126 3.13866 D27 1.01513 0.00002 0.00186 -0.00003 0.00183 1.01697 D28 2.01367 0.00001 0.01320 0.00022 0.01341 2.02708 D29 -1.11888 -0.00000 0.01193 -0.00034 0.01158 -1.10730 D30 -2.15816 0.00004 0.01321 0.00077 0.01399 -2.14417 D31 0.99248 0.00003 0.01194 0.00021 0.01216 1.00464 D32 -0.06077 0.00001 0.01298 0.00028 0.01327 -0.04750 D33 3.08987 0.00000 0.01172 -0.00028 0.01144 3.10130 D34 1.02127 -0.00003 0.00037 -0.00076 -0.00037 1.02091 D35 -1.08304 -0.00005 0.00061 -0.00119 -0.00058 -1.08362 D36 3.13692 -0.00004 0.00131 -0.00177 -0.00044 3.13647 D37 -0.95591 0.00002 -0.00121 0.00008 -0.00113 -0.95704 D38 1.11748 -0.00004 -0.00203 -0.00042 -0.00246 1.11502 D39 -3.04050 -0.00002 -0.00196 -0.00020 -0.00218 -3.04268 D40 1.16077 0.00002 -0.00131 0.00021 -0.00109 1.15968 D41 -3.04902 -0.00004 -0.00213 -0.00029 -0.00242 -3.05144 D42 -0.92381 -0.00002 -0.00207 -0.00006 -0.00214 -0.92596 D43 -3.01103 0.00002 -0.00128 0.00021 -0.00106 -3.01209 D44 -0.93763 -0.00004 -0.00210 -0.00029 -0.00239 -0.94002 D45 1.18757 -0.00001 -0.00203 -0.00006 -0.00211 1.18546 D46 1.05414 -0.00004 -0.00145 -0.00017 -0.00162 1.05253 D47 3.12366 -0.00003 -0.00126 0.00004 -0.00118 3.12248 D48 -1.05162 -0.00004 -0.00117 -0.00042 -0.00158 -1.05320 D49 -0.94320 0.00001 0.00048 0.00045 0.00093 -0.94228 D50 1.16722 -0.00001 0.00053 0.00037 0.00090 1.16812 D51 -3.01546 0.00000 0.00042 0.00063 0.00105 -3.01441 D52 0.84578 -0.00001 0.00048 -0.00008 0.00039 0.84617 D53 -1.26286 -0.00002 0.00025 -0.00001 0.00024 -1.26262 D54 2.93536 -0.00001 0.00035 -0.00013 0.00022 2.93557 D55 -1.31980 -0.00001 0.00038 -0.00014 0.00024 -1.31956 D56 2.85475 -0.00002 0.00016 -0.00007 0.00009 2.85484 D57 0.76978 -0.00001 0.00026 -0.00019 0.00007 0.76985 D58 2.86550 -0.00000 0.00055 -0.00023 0.00032 2.86583 D59 0.75687 -0.00001 0.00033 -0.00016 0.00017 0.75704 D60 -1.32810 -0.00001 0.00042 -0.00028 0.00015 -1.32795 D61 1.14275 -0.00000 0.00003 -0.00039 -0.00037 1.14238 D62 -2.95898 0.00000 0.00020 -0.00048 -0.00027 -2.95925 D63 -0.88364 -0.00002 0.00008 -0.00056 -0.00048 -0.88411 D64 -0.86978 -0.00003 -0.00032 -0.00070 -0.00102 -0.87080 D65 -2.97384 -0.00004 -0.00039 -0.00094 -0.00133 -2.97517 D66 1.21366 -0.00004 -0.00081 -0.00048 -0.00129 1.21237 D67 1.21250 -0.00003 -0.00041 -0.00081 -0.00123 1.21128 D68 -0.89156 -0.00004 -0.00048 -0.00106 -0.00153 -0.89310 D69 -2.98725 -0.00004 -0.00090 -0.00060 -0.00150 -2.98874 D70 -2.94269 0.00001 -0.00046 -0.00015 -0.00061 -2.94330 D71 1.23643 -0.00000 -0.00053 -0.00040 -0.00092 1.23551 D72 -0.85925 0.00000 -0.00095 0.00006 -0.00088 -0.86014 D73 2.85855 0.00002 -0.00014 0.00136 0.00122 2.85978 D74 0.73331 0.00005 -0.00016 0.00155 0.00139 0.73470 D75 -1.37696 -0.00001 -0.00004 0.00091 0.00087 -1.37609 D76 0.79095 0.00004 0.00379 -0.00005 0.00374 0.79469 D77 2.85876 0.00000 0.00381 0.00002 0.00382 2.86258 D78 -1.33987 0.00001 0.00406 -0.00016 0.00391 -1.33596 D79 -1.08082 -0.00000 0.00023 -0.00031 -0.00008 -1.08090 D80 1.03941 -0.00000 0.00022 -0.00028 -0.00006 1.03934 D81 3.11333 -0.00000 0.00023 -0.00031 -0.00008 3.11326 D82 -3.13258 -0.00001 -0.00113 -0.00049 -0.00162 -3.13420 D83 0.01032 -0.00000 -0.00125 -0.00033 -0.00159 0.00874 D84 0.00009 0.00000 0.00011 0.00007 0.00018 0.00028 D85 -3.14019 0.00001 -0.00001 0.00022 0.00022 -3.13997 D86 3.13296 0.00001 0.00104 0.00046 0.00150 3.13446 D87 -0.01253 0.00001 0.00160 0.00043 0.00203 -0.01051 D88 0.00022 -0.00000 -0.00020 -0.00009 -0.00029 -0.00007 D89 3.13791 -0.00000 0.00036 -0.00012 0.00023 3.13815 D90 -0.00024 0.00000 -0.00006 0.00011 0.00005 -0.00018 D91 -3.14003 0.00000 -0.00023 0.00006 -0.00017 -3.14020 D92 3.14005 -0.00000 0.00006 -0.00004 0.00002 3.14007 D93 0.00026 -0.00000 -0.00011 -0.00009 -0.00020 0.00005 D94 0.00007 -0.00001 0.00009 -0.00028 -0.00019 -0.00012 D95 -3.14093 -0.00001 -0.00011 -0.00021 -0.00033 -3.14126 D96 3.13984 -0.00001 0.00027 -0.00023 0.00004 3.13988 D97 -0.00117 -0.00001 0.00006 -0.00016 -0.00010 -0.00127 D98 0.00024 0.00001 -0.00018 0.00026 0.00008 0.00032 D99 -3.14031 0.00000 -0.00020 0.00020 -0.00001 -3.14032 D100 3.14129 0.00001 0.00000 0.00020 0.00021 3.14150 D101 0.00074 0.00000 -0.00002 0.00014 0.00012 0.00086 D102 0.00165 0.00000 0.00018 0.00004 0.00022 0.00187 D103 -3.13937 0.00000 -0.00002 0.00011 0.00009 -3.13928 D104 -0.00038 -0.00000 0.00024 -0.00008 0.00016 -0.00022 D105 -3.13805 -0.00000 -0.00032 -0.00004 -0.00037 -3.13842 D106 3.14013 0.00000 0.00026 -0.00001 0.00025 3.14038 D107 0.00247 0.00000 -0.00030 0.00002 -0.00027 0.00219 D108 -1.06843 -0.00001 -0.00009 -0.00020 -0.00029 -1.06871 D109 1.06754 0.00000 -0.00015 -0.00011 -0.00025 1.06729 D110 3.14118 -0.00000 -0.00010 -0.00016 -0.00026 3.14092 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.044463 0.001800 NO RMS Displacement 0.008421 0.001200 NO Predicted change in Energy=-1.555917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066431 -0.179427 -0.226680 2 8 0 0.228618 -0.384452 1.176756 3 6 0 1.613312 -0.467259 1.520622 4 8 0 2.296224 0.718490 1.156013 5 6 0 2.242977 0.987034 -0.246995 6 6 0 0.780547 1.098016 -0.664522 7 1 0 0.327261 1.959848 -0.157406 8 8 0 0.683384 1.235346 -2.080387 9 6 0 -0.657486 1.319701 -2.545431 10 6 0 -1.550027 0.155164 -2.075886 11 6 0 -1.410650 -0.090841 -0.564218 12 8 0 -2.090713 -1.311049 -0.276796 13 1 0 -1.788589 -1.591780 0.603284 14 1 0 -1.861461 0.744388 -0.010026 15 8 0 -1.156418 -1.001043 -2.796153 16 1 0 -1.541334 -1.747200 -2.302885 17 1 0 -2.591758 0.423249 -2.303677 18 8 0 -1.291791 2.501742 -2.126866 19 6 0 -0.726590 3.684438 -2.678338 20 1 0 0.319334 3.812271 -2.376077 21 1 0 -0.777735 3.668965 -3.777167 22 1 0 -1.321247 4.519953 -2.302375 23 1 0 -0.563215 1.284909 -3.638635 24 1 0 2.732894 0.183172 -0.819001 25 1 0 2.791944 1.917672 -0.410246 26 6 0 1.730192 -0.662468 3.005456 27 6 0 2.280857 -1.827340 3.533064 28 6 0 2.385194 -2.020451 4.914145 29 6 0 1.927608 -1.023803 5.782364 30 6 0 1.370783 0.155154 5.258298 31 6 0 1.274682 0.330304 3.886794 32 1 0 0.847082 1.242684 3.483608 33 1 0 1.023519 0.915113 5.951279 34 8 0 1.976209 -1.097350 7.143569 35 6 0 2.530230 -2.262008 7.734709 36 1 0 1.961432 -3.161639 7.464595 37 1 0 3.580804 -2.400215 7.446722 38 1 0 2.469552 -2.107786 8.813539 39 1 0 2.820030 -2.938013 5.293144 40 1 0 2.639924 -2.605741 2.863573 41 1 0 2.052829 -1.317836 0.968902 42 1 0 0.502476 -1.026662 -0.778937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427576 0.000000 3 C 2.351330 1.429153 0.000000 4 O 2.773098 2.343482 1.416089 0.000000 5 C 2.469493 2.822354 2.374008 1.429469 0.000000 6 C 1.527589 2.427477 2.813971 2.399096 1.524908 7 H 2.156230 2.699160 3.218781 2.672612 2.150432 8 O 2.412145 3.665998 4.090341 3.652763 2.419776 9 C 2.854478 4.188555 4.988239 4.773526 3.715665 10 C 2.478800 3.746258 4.830009 5.055310 4.292287 11 C 1.517744 2.409233 3.692235 4.165949 3.822491 12 O 2.436462 2.889756 4.202676 5.041546 4.905399 13 H 2.474809 2.419842 3.698512 4.725311 4.860739 14 H 2.148753 2.655403 3.985601 4.318178 4.118427 15 O 2.961858 4.252355 5.156634 5.522423 4.691113 16 H 3.058340 4.134938 5.119496 5.724548 5.101346 17 H 3.426821 4.551958 5.753336 5.995748 5.284170 18 O 3.555859 4.642809 5.527997 5.179877 4.280518 19 C 4.644239 5.685951 6.351613 5.712836 4.691028 20 H 4.540652 5.499395 5.930684 5.094628 4.026830 21 H 5.303649 6.479529 7.133865 6.518496 5.364660 22 H 5.321497 6.209640 6.935360 6.284717 5.423080 23 H 3.765922 5.157689 5.867307 5.611227 4.412104 24 H 2.755421 3.252174 2.674015 2.092349 1.101546 25 H 3.443827 3.793283 3.287145 2.033947 1.092751 26 C 3.667169 2.382469 1.502165 2.376526 3.682694 27 C 4.664224 3.441772 2.519000 3.483082 4.712853 28 C 5.932463 4.614692 3.811064 4.651158 5.975161 29 C 6.347091 4.950451 4.309405 4.957277 6.363654 30 C 5.647855 4.272552 3.796899 4.242939 5.635689 31 C 4.317449 2.991560 2.519830 2.941326 4.296172 32 H 4.049451 2.889919 2.713730 2.791503 3.991400 33 H 6.346749 5.011667 4.678625 4.965181 6.317503 34 O 7.668794 6.258206 5.669766 6.265023 7.683505 35 C 8.590179 7.199262 6.532744 7.226159 8.622435 36 H 8.464061 7.088888 6.535418 7.413886 8.761243 37 H 8.727189 7.390055 6.536514 7.137891 8.512139 38 H 9.550871 8.143225 7.524036 8.164287 9.577188 39 H 6.757260 5.493699 4.668267 5.546191 6.814112 40 H 4.696757 3.686986 2.725904 3.752919 4.768776 41 H 2.582861 2.059649 1.105012 2.059339 2.612850 42 H 1.101331 2.076576 2.614356 3.163403 2.714272 6 7 8 9 10 6 C 0.000000 7 H 1.097903 0.000000 8 O 1.425824 2.085566 0.000000 9 C 2.378004 2.661237 1.421730 0.000000 10 C 2.883140 3.234450 2.480915 1.540535 0.000000 11 C 2.494953 2.718668 2.905601 2.545994 1.537883 12 O 3.768031 4.069351 4.175246 3.757883 2.383033 13 H 3.929732 4.203514 4.615775 4.435146 3.207285 14 H 2.744745 2.507901 3.317178 2.865104 2.170704 15 O 3.563949 4.234521 2.983057 2.386974 1.417930 16 H 4.021271 4.673000 3.727527 3.200921 1.915879 17 H 3.809801 3.935516 3.381703 2.145571 1.099528 18 O 2.898876 2.606482 2.346750 1.405262 2.361295 19 C 3.607838 3.231085 2.888533 2.369477 3.673795 20 H 3.241808 2.890335 2.619257 2.682492 4.118138 21 H 4.327423 4.152683 3.307029 2.655311 3.979648 22 H 4.337022 3.724595 3.854409 3.277388 4.376646 23 H 3.268940 3.656152 1.996147 1.097812 2.166173 24 H 2.161587 3.062900 2.626529 3.970760 4.463626 25 H 2.186827 2.477977 2.775062 4.100629 4.973280 26 C 4.179697 4.341480 5.528408 6.359429 6.103146 27 C 5.331826 5.637278 6.591115 7.448881 7.075756 28 C 6.589480 6.767459 7.900623 8.721226 8.311426 29 C 6.883328 6.836970 8.274945 9.029225 8.673869 30 C 6.026373 5.803077 7.449539 8.146670 7.894390 31 C 4.641985 4.461902 6.064320 6.788645 6.600243 32 H 4.151185 3.747201 5.566407 6.214416 6.151163 33 H 6.622788 6.236367 8.045241 8.670845 8.463808 34 O 8.198507 8.085154 9.601782 10.327400 9.949948 35 C 9.214024 9.217517 10.581986 11.343344 10.896742 36 H 9.253199 9.327113 10.586480 11.275716 10.693564 37 H 9.266679 9.349784 10.600856 11.473622 11.114650 38 H 10.147096 10.080323 11.534494 12.269973 11.826138 39 H 7.479492 7.740247 8.737914 9.574158 9.108663 40 H 5.442660 5.943006 6.559324 7.452471 7.041061 41 H 3.181684 3.871610 4.206219 5.162649 4.941765 42 H 2.145849 3.055527 2.615947 3.157757 2.700289 11 12 13 14 15 11 C 0.000000 12 O 1.426185 0.000000 13 H 1.938741 0.971920 0.000000 14 H 1.099075 2.085316 2.416431 0.000000 15 O 2.423765 2.704843 3.507818 3.362458 0.000000 16 H 2.404904 2.144080 2.920805 3.401131 0.973768 17 H 2.164491 2.714237 3.627099 2.428436 2.081188 18 O 3.029436 4.312587 4.945447 2.809596 3.568722 19 C 4.380658 5.708163 6.303599 4.129372 4.706629 20 H 4.637883 6.038519 6.521020 4.445894 5.051960 21 H 4.985957 6.227122 6.919944 4.890702 4.786937 22 H 4.928347 6.220582 6.783402 4.449898 5.545483 23 H 3.473164 4.513780 5.269796 3.891582 2.507437 24 H 4.160403 5.078766 5.061339 4.698670 4.520868 25 H 4.660433 5.855151 5.858736 4.815698 5.459031 26 C 4.788968 5.078695 4.360719 4.896156 6.488900 27 C 5.781901 5.821702 5.019910 6.027111 7.249595 28 C 6.938609 6.890781 6.015626 7.065824 8.545813 29 C 7.231424 7.276182 6.399656 7.143901 9.116068 30 C 6.457444 6.690962 5.890889 6.208851 8.520430 31 C 5.215350 5.599589 4.884616 5.019169 7.234951 32 H 4.822918 5.412284 4.824647 4.448593 6.963025 33 H 7.027719 7.310482 6.541676 6.624908 9.216364 34 O 8.479024 8.464474 7.562638 8.324279 10.422125 35 C 9.440164 9.297400 8.364128 9.397142 11.228556 36 H 9.233774 8.931612 7.975256 9.259671 10.939476 37 H 9.717149 9.643916 8.735937 9.752429 11.371695 38 H 10.347288 10.201225 9.263171 10.234641 12.213006 39 H 7.766192 7.601752 6.711669 7.974963 9.219584 40 H 5.872106 5.823836 5.074323 6.304236 7.001412 41 H 3.981415 4.326748 3.868491 4.531306 4.957345 42 H 2.140542 2.656624 2.734753 3.052219 2.611848 16 17 18 19 20 16 H 0.000000 17 H 2.411274 0.000000 18 O 4.259902 2.457908 0.000000 19 C 5.505221 3.775523 1.422091 0.000000 20 H 5.863033 4.468240 2.091725 1.096202 0.000000 21 H 5.664931 3.999566 2.085703 1.100128 1.785259 22 H 6.271016 4.289194 2.026042 1.092269 1.788226 23 H 3.454653 2.576734 2.072909 2.589710 2.959815 24 H 4.919072 5.532975 4.825387 5.261561 4.628188 25 H 5.982531 5.899376 4.468200 4.543763 3.683450 26 C 6.329139 6.931444 6.744281 7.565505 7.139657 27 C 6.976666 7.929381 7.971171 8.832098 8.400639 28 C 8.220572 9.101576 9.140365 9.993735 9.562205 29 C 8.827690 9.375644 9.238502 10.039710 9.619477 30 C 8.322912 8.541492 8.193682 8.935603 8.530166 31 C 7.110421 7.299310 6.889559 7.639126 7.229131 32 H 6.937394 6.781575 6.134934 6.812355 6.420062 33 H 9.044203 9.025323 8.551870 9.230511 8.845013 34 O 10.101034 10.603254 10.467771 11.253464 10.838509 35 C 10.844167 11.585101 11.599647 12.425725 12.000538 36 H 10.472520 11.357909 11.604028 12.528899 12.172540 37 H 11.032568 11.880352 11.807834 12.573523 12.071436 38 H 11.823371 12.474594 12.453430 13.260031 12.840484 39 H 8.839637 9.914495 10.077427 10.953533 10.518401 40 H 6.701663 7.952719 8.151640 9.033965 8.604066 41 H 4.879237 5.942503 5.946380 6.786035 6.364895 42 H 2.649293 3.741839 4.181619 5.226163 5.098987 21 22 23 24 25 21 H 0.000000 22 H 1.787344 0.000000 23 H 2.397694 3.581300 0.000000 24 H 5.764202 6.119161 4.475321 0.000000 25 H 5.210163 5.222103 4.698934 1.782992 0.000000 26 C 8.429412 8.021336 7.293554 4.043140 4.410381 27 C 9.643850 9.344284 8.319141 4.815284 5.462236 28 C 10.858752 10.420785 9.631644 6.151895 6.635013 29 C 10.987521 10.327212 10.014468 6.758942 6.909977 30 C 9.929886 9.135769 9.174536 6.228137 6.103979 31 C 8.607867 7.911879 7.805204 4.928745 4.825595 32 H 7.825965 6.994265 7.260651 4.815734 4.404565 33 H 10.269902 9.306751 9.727329 7.020996 6.678432 34 O 12.229654 11.474021 11.330478 8.100297 8.174099 35 C 13.365716 12.711095 12.308654 8.898647 9.158521 36 H 13.436421 12.852103 12.224048 8.966653 9.407565 37 H 13.483602 12.921445 12.395086 8.701437 8.999911 38 H 14.228198 13.485572 13.257628 9.904729 10.069084 39 H 11.784168 11.422055 10.442992 6.863505 7.490469 40 H 9.754576 9.651601 8.226540 4.620392 5.585899 41 H 7.443484 7.494360 5.903166 2.431483 3.594002 42 H 5.716401 6.034217 3.828437 2.537728 3.747893 26 27 28 29 30 26 C 0.000000 27 C 1.392311 0.000000 28 C 2.432332 1.398414 0.000000 29 C 2.807269 2.414500 1.398748 0.000000 30 C 2.423423 2.781178 2.425021 1.405219 0.000000 31 C 1.403510 2.406853 2.795485 2.419319 1.385979 32 H 2.153629 3.388688 3.880757 3.404230 2.146278 33 H 3.415556 3.866486 3.398138 2.145998 1.085520 34 O 4.168168 3.696138 2.447389 1.364056 2.342979 35 C 5.056127 4.231423 2.834601 2.389132 3.649603 36 H 5.116957 4.164051 2.826072 2.720549 4.027124 37 H 5.115601 4.163504 2.826243 2.719863 4.025333 38 H 6.030708 5.291283 3.901284 3.264467 4.355219 39 H 3.405785 2.149926 1.083809 2.167938 3.416023 40 H 2.150361 1.087684 2.147627 3.395477 3.868846 41 H 2.163597 2.624218 4.021079 4.824060 4.586263 42 H 3.995191 4.732555 6.078110 6.714290 6.212798 31 32 33 34 35 31 C 0.000000 32 H 1.085283 0.000000 33 H 2.160367 2.495563 0.000000 34 O 3.624489 4.488430 2.525704 0.000000 35 C 4.806551 5.760878 3.942702 1.418737 0.000000 36 H 5.046380 6.040538 4.448563 2.089154 1.098102 37 H 5.044504 6.037402 4.446061 2.089039 1.098063 38 H 5.625373 6.501248 4.406979 2.013249 1.091486 39 H 3.879151 4.964390 4.301997 2.743018 2.549943 40 H 3.395766 4.290583 4.954101 4.586298 4.884481 41 H 3.440344 3.786005 5.556044 6.179077 6.848030 42 H 4.920030 4.841278 7.024086 8.058721 8.838554 36 37 38 39 40 36 H 0.000000 37 H 1.789539 0.000000 38 H 1.785621 1.785661 0.000000 39 H 2.345720 2.346466 3.633909 0.000000 40 H 4.683886 4.683242 5.973198 2.458792 0.000000 41 H 6.752925 6.743026 7.895316 4.681093 2.364985 42 H 8.639589 8.889557 9.851590 6.774547 4.508886 41 42 41 H 0.000000 42 H 2.354425 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 -1.420569 0.555545 0.289116 2 8 0 -0.043868 0.546384 -0.088490 3 6 0 0.738744 -0.175862 0.864587 4 8 0 0.292035 -1.515181 0.974065 5 6 0 -1.067142 -1.619220 1.404410 6 6 0 -1.949435 -0.872485 0.409779 7 1 0 -1.885737 -1.367496 -0.568125 8 8 0 -3.296891 -0.842521 0.875006 9 6 0 -4.175006 -0.138207 0.006575 10 6 0 -3.707700 1.293294 -0.318505 11 6 0 -2.229077 1.323911 -0.740193 12 8 0 -1.841181 2.695117 -0.797927 13 1 0 -0.869358 2.704222 -0.808168 14 1 0 -2.114516 0.846595 -1.723560 15 8 0 -3.898699 2.079059 0.846235 16 1 0 -3.365177 2.880213 0.698822 17 1 0 -4.327496 1.664063 -1.147569 18 8 0 -4.341463 -0.792558 -1.225853 19 6 0 -4.993946 -2.052107 -1.125126 20 1 0 -4.418941 -2.758206 -0.514838 21 1 0 -5.996894 -1.941128 -0.686879 22 1 0 -5.086803 -2.438453 -2.142557 23 1 0 -5.120214 -0.092334 0.563053 24 1 0 -1.194064 -1.188502 2.410281 25 1 0 -1.302705 -2.685400 1.447705 26 6 0 2.171343 -0.173164 0.412755 27 6 0 3.158924 0.453351 1.168196 28 6 0 4.493304 0.467861 0.750128 29 6 0 4.842630 -0.159462 -0.450261 30 6 0 3.852215 -0.794461 -1.218698 31 6 0 2.534279 -0.799260 -0.789793 32 1 0 1.771034 -1.292672 -1.382954 33 1 0 4.147024 -1.275686 -2.145986 34 8 0 6.106806 -0.211870 -0.959928 35 6 0 7.152699 0.408571 -0.229193 36 1 0 6.982204 1.487561 -0.117209 37 1 0 7.273127 -0.042060 0.764875 38 1 0 8.061661 0.245927 -0.811152 39 1 0 5.238569 0.963086 1.361664 40 1 0 2.894398 0.941822 2.103332 41 1 0 0.627144 0.320295 1.845619 42 1 0 -1.534735 1.050893 1.266115 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7190563 0.1153941 0.1097338 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 1915.8184082532 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-13362/537418/Gau-20642.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000998 -0.000048 -0.000116 Ang= -0.12 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1110.14333952 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000003869 -0.000018748 -0.000058159 2 8 0.000220937 0.000020267 0.000083131 3 6 -0.000279528 -0.000000166 -0.000115579 4 8 0.000048548 0.000021476 -0.000013322 5 6 0.000005574 -0.000030840 0.000075729 6 6 -0.000020589 0.000004277 -0.000352695 7 1 -0.000002426 0.000000322 0.000072459 8 8 -0.000000966 0.000022555 0.000233962 9 6 -0.000004536 -0.000035421 -0.000040774 10 6 0.000023160 0.000017153 0.000033279 11 6 -0.000061788 -0.000017608 0.000005870 12 8 0.000005392 0.000021949 -0.000044987 13 1 0.000010266 -0.000002415 0.000006270 14 1 0.000014597 0.000011416 -0.000009081 15 8 0.000002878 -0.000033786 0.000066100 16 1 -0.000011612 0.000003689 -0.000046140 17 1 -0.000002872 -0.000003865 0.000003754 18 8 0.000003656 0.000023120 0.000007915 19 6 0.000006345 -0.000019580 0.000005763 20 1 -0.000004364 0.000005382 0.000001837 21 1 0.000000243 0.000004241 0.000000653 22 1 -0.000001492 -0.000000076 -0.000001389 23 1 0.000001032 0.000005181 0.000008447 24 1 0.000017770 0.000006166 0.000009111 25 1 -0.000016255 0.000012733 -0.000009645 26 6 0.000037963 -0.000054100 0.000037268 27 6 -0.000011718 0.000037431 -0.000070946 28 6 -0.000007483 0.000022416 0.000064798 29 6 0.000033935 -0.000065640 -0.000020114 30 6 -0.000013970 0.000037781 -0.000049232 31 6 -0.000017918 0.000025498 0.000057143 32 1 0.000000743 -0.000003138 -0.000007238 33 1 0.000004764 -0.000003214 0.000006322 34 8 -0.000014515 0.000002111 0.000016043 35 6 0.000003836 0.000002722 -0.000014228 36 1 -0.000000639 0.000001680 0.000003290 37 1 -0.000001149 0.000000677 0.000004332 38 1 0.000002376 -0.000002128 0.000000886 39 1 0.000002563 0.000000691 -0.000006259 40 1 0.000001892 -0.000000044 0.000004350 41 1 0.000034738 -0.000022621 0.000011531 42 1 -0.000013255 0.000002457 0.000039546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352695 RMS 0.000056652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216572 RMS 0.000023650 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 6 7 8 9 10 11 DE= -2.74D-06 DEPred=-1.56D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-02 DXNew= 2.1405D+00 1.0091D-01 Trust test= 1.76D+00 RLast= 3.36D-02 DXMaxT set to 1.27D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00073 0.00497 0.00538 0.00685 0.00935 Eigenvalues --- 0.01355 0.01407 0.01474 0.01490 0.01562 Eigenvalues --- 0.01796 0.02018 0.02126 0.02640 0.02733 Eigenvalues --- 0.02759 0.02797 0.02814 0.02828 0.02837 Eigenvalues --- 0.02843 0.02852 0.03176 0.04002 0.04300 Eigenvalues --- 0.04847 0.05057 0.05208 0.05376 0.05605 Eigenvalues --- 0.05944 0.06123 0.06344 0.06544 0.06864 Eigenvalues --- 0.06941 0.07180 0.07231 0.07547 0.09025 Eigenvalues --- 0.09926 0.10053 0.10117 0.10495 0.10593 Eigenvalues --- 0.10663 0.11292 0.11515 0.12125 0.14260 Eigenvalues --- 0.15204 0.15858 0.15973 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16014 Eigenvalues --- 0.16054 0.16124 0.16476 0.18003 0.18411 Eigenvalues --- 0.18900 0.20197 0.20338 0.21278 0.22009 Eigenvalues --- 0.22882 0.23213 0.23869 0.24878 0.24982 Eigenvalues --- 0.25074 0.25396 0.27208 0.27742 0.28250 Eigenvalues --- 0.29769 0.30256 0.30982 0.31590 0.31659 Eigenvalues --- 0.31739 0.31753 0.31785 0.31820 0.31916 Eigenvalues --- 0.31970 0.32009 0.32023 0.32049 0.32061 Eigenvalues --- 0.32443 0.33238 0.33277 0.33324 0.33440 Eigenvalues --- 0.35405 0.37198 0.37763 0.38081 0.39906 Eigenvalues --- 0.41875 0.42868 0.43170 0.43369 0.44093 Eigenvalues --- 0.46531 0.49924 0.50254 0.50375 0.55148 Eigenvalues --- 0.56161 0.56489 0.57365 0.58860 0.59513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.44751758D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37496 -0.14740 -0.44833 0.12505 0.10190 RFO-DIIS coefs: 0.01047 -0.02046 0.00376 0.00005 Iteration 1 RMS(Cart)= 0.00577569 RMS(Int)= 0.00001068 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69773 0.00003 0.00010 0.00005 0.00014 2.69787 R2 2.88672 0.00001 0.00027 -0.00014 0.00013 2.88686 R3 2.86812 0.00003 -0.00004 0.00016 0.00012 2.86824 R4 2.08121 -0.00003 -0.00005 -0.00011 -0.00016 2.08106 R5 2.70071 -0.00019 -0.00055 -0.00034 -0.00089 2.69982 R6 2.67602 0.00002 0.00013 0.00008 0.00022 2.67624 R7 2.83868 0.00003 0.00013 0.00008 0.00022 2.83890 R8 2.08817 0.00003 -0.00001 0.00011 0.00010 2.08827 R9 2.70130 -0.00004 0.00008 -0.00014 -0.00005 2.70125 R10 2.88166 0.00002 -0.00002 0.00013 0.00011 2.88177 R11 2.08162 -0.00000 0.00006 -0.00005 0.00001 2.08163 R12 2.06500 0.00000 -0.00001 0.00004 0.00003 2.06503 R13 2.07474 0.00003 0.00012 0.00004 0.00016 2.07489 R14 2.69442 -0.00022 -0.00056 -0.00031 -0.00087 2.69355 R15 2.68668 -0.00001 -0.00003 -0.00004 -0.00006 2.68662 R16 2.91119 0.00000 -0.00008 0.00005 -0.00002 2.91117 R17 2.65556 0.00001 0.00009 -0.00002 0.00007 2.65563 R18 2.07456 -0.00001 -0.00004 0.00001 -0.00004 2.07453 R19 2.90618 -0.00005 -0.00026 0.00010 -0.00016 2.90602 R20 2.67950 0.00001 -0.00007 0.00004 -0.00003 2.67947 R21 2.07781 0.00000 0.00004 -0.00002 0.00001 2.07782 R22 2.69510 -0.00003 -0.00015 0.00009 -0.00006 2.69504 R23 2.07695 -0.00000 0.00002 -0.00003 -0.00001 2.07694 R24 1.83666 0.00001 0.00000 0.00003 0.00003 1.83669 R25 1.84016 -0.00002 -0.00007 -0.00001 -0.00008 1.84008 R26 2.68736 -0.00001 -0.00001 -0.00001 -0.00001 2.68735 R27 2.07152 -0.00000 -0.00002 0.00001 -0.00002 2.07150 R28 2.07894 -0.00000 -0.00002 0.00001 -0.00001 2.07894 R29 2.06409 -0.00000 -0.00000 0.00001 0.00000 2.06409 R30 2.63109 -0.00004 -0.00006 -0.00005 -0.00012 2.63097 R31 2.65225 0.00003 0.00012 0.00002 0.00013 2.65238 R32 2.64262 0.00004 0.00007 0.00006 0.00013 2.64275 R33 2.05542 -0.00000 -0.00001 -0.00000 -0.00001 2.05541 R34 2.64325 -0.00003 -0.00001 -0.00007 -0.00008 2.64317 R35 2.04810 -0.00000 0.00001 -0.00001 -0.00000 2.04810 R36 2.65548 0.00004 0.00012 0.00003 0.00014 2.65562 R37 2.57769 0.00001 0.00000 0.00003 0.00003 2.57772 R38 2.61912 -0.00003 -0.00007 -0.00002 -0.00009 2.61903 R39 2.05133 0.00000 0.00002 -0.00001 0.00001 2.05134 R40 2.05089 -0.00000 0.00001 -0.00001 -0.00000 2.05088 R41 2.68102 -0.00000 -0.00000 -0.00001 -0.00001 2.68101 R42 2.07511 -0.00000 -0.00001 0.00001 -0.00001 2.07511 R43 2.07504 -0.00000 -0.00002 0.00000 -0.00001 2.07502 R44 2.06261 0.00000 -0.00000 0.00001 0.00001 2.06262 A1 1.92705 -0.00002 -0.00033 -0.00006 -0.00040 1.92665 A2 1.91514 0.00002 -0.00011 0.00008 -0.00003 1.91511 A3 1.91506 -0.00001 0.00001 -0.00017 -0.00016 1.91490 A4 1.92027 -0.00001 -0.00014 0.00013 -0.00001 1.92026 A5 1.89072 0.00002 0.00039 0.00006 0.00046 1.89118 A6 1.89515 0.00000 0.00019 -0.00004 0.00015 1.89531 A7 1.93364 0.00002 0.00051 -0.00019 0.00032 1.93396 A8 1.93562 0.00001 0.00023 -0.00003 0.00020 1.93582 A9 1.89732 0.00000 -0.00005 0.00020 0.00015 1.89746 A10 1.88582 0.00002 0.00031 0.00017 0.00048 1.88630 A11 1.90265 -0.00003 -0.00025 -0.00014 -0.00039 1.90226 A12 1.90093 0.00001 -0.00014 -0.00004 -0.00018 1.90075 A13 1.94180 -0.00002 -0.00008 -0.00016 -0.00024 1.94155 A14 1.97366 -0.00000 0.00021 -0.00023 -0.00002 1.97363 A15 1.89456 -0.00001 -0.00018 0.00015 -0.00003 1.89453 A16 1.93478 0.00000 0.00011 -0.00012 -0.00001 1.93477 A17 1.86284 0.00001 -0.00009 0.00014 0.00005 1.86289 A18 1.91502 0.00002 0.00027 0.00003 0.00029 1.91531 A19 1.95941 -0.00002 0.00003 -0.00028 -0.00025 1.95915 A20 1.89704 -0.00000 -0.00014 0.00007 -0.00006 1.89698 A21 1.88492 -0.00001 -0.00015 0.00011 -0.00004 1.88489 A22 1.90820 -0.00002 -0.00028 -0.00046 -0.00074 1.90747 A23 1.91061 0.00002 0.00038 0.00023 0.00061 1.91122 A24 1.90351 -0.00002 -0.00045 -0.00022 -0.00067 1.90284 A25 1.92224 0.00001 0.00020 0.00015 0.00035 1.92259 A26 1.93363 0.00002 0.00028 0.00018 0.00046 1.93409 A27 1.97664 0.00003 0.00032 -0.00007 0.00025 1.97689 A28 1.98436 0.00001 0.00012 -0.00002 0.00009 1.98445 A29 1.95863 -0.00002 0.00001 -0.00018 -0.00017 1.95847 A30 1.81610 0.00000 -0.00000 0.00002 0.00002 1.81612 A31 1.85829 0.00000 -0.00007 -0.00002 -0.00008 1.85821 A32 1.90637 0.00001 -0.00009 0.00022 0.00013 1.90650 A33 1.94123 0.00000 0.00003 -0.00001 0.00001 1.94125 A34 1.94767 -0.00002 -0.00009 0.00014 0.00005 1.94772 A35 1.87627 0.00003 0.00006 0.00001 0.00008 1.87635 A36 1.87702 -0.00001 -0.00020 0.00005 -0.00015 1.87687 A37 1.92167 -0.00001 0.00002 0.00000 0.00002 1.92169 A38 1.90552 0.00001 0.00008 -0.00007 0.00001 1.90553 A39 1.93540 -0.00000 0.00013 -0.00015 -0.00002 1.93539 A40 1.89246 -0.00002 -0.00011 0.00005 -0.00007 1.89239 A41 1.94906 0.00001 -0.00002 0.00017 0.00015 1.94921 A42 1.90858 -0.00000 0.00014 -0.00032 -0.00018 1.90840 A43 1.86684 -0.00001 -0.00032 0.00018 -0.00014 1.86670 A44 1.91442 0.00000 0.00012 -0.00012 -0.00000 1.91442 A45 1.93155 0.00001 0.00018 0.00007 0.00024 1.93179 A46 1.85604 -0.00001 -0.00036 0.00038 0.00002 1.85605 A47 1.83152 0.00004 0.00040 -0.00010 0.00030 1.83182 A48 1.98739 -0.00000 0.00001 -0.00000 0.00001 1.98740 A49 1.94902 0.00000 -0.00001 0.00004 0.00003 1.94905 A50 1.93602 0.00001 0.00000 0.00004 0.00004 1.93606 A51 1.86117 -0.00000 -0.00004 0.00003 -0.00001 1.86116 A52 1.89801 -0.00000 0.00006 -0.00004 0.00002 1.89803 A53 1.91276 -0.00000 -0.00002 -0.00002 -0.00004 1.91272 A54 1.90630 -0.00000 -0.00001 -0.00004 -0.00004 1.90626 A55 2.11072 -0.00001 0.00012 -0.00006 0.00006 2.11078 A56 2.09848 0.00000 -0.00018 0.00007 -0.00011 2.09837 A57 2.07396 0.00001 0.00006 -0.00000 0.00006 2.07402 A58 2.11682 -0.00000 -0.00003 0.00001 -0.00002 2.11680 A59 2.08985 0.00001 -0.00002 0.00004 0.00002 2.08988 A60 2.07651 -0.00000 0.00005 -0.00005 -0.00000 2.07651 A61 2.08313 -0.00000 -0.00001 -0.00001 -0.00001 2.08312 A62 2.08541 -0.00001 0.00003 -0.00004 -0.00001 2.08540 A63 2.11464 0.00001 -0.00002 0.00005 0.00003 2.11467 A64 2.08971 0.00000 0.00002 0.00000 0.00003 2.08974 A65 2.17650 0.00001 0.00003 0.00003 0.00006 2.17656 A66 2.01697 -0.00001 -0.00005 -0.00003 -0.00008 2.01689 A67 2.09734 -0.00000 -0.00001 0.00000 -0.00001 2.09733 A68 2.06695 -0.00001 -0.00010 -0.00001 -0.00011 2.06684 A69 2.11890 0.00001 0.00011 0.00000 0.00011 2.11901 A70 2.10540 -0.00001 -0.00003 -0.00000 -0.00004 2.10536 A71 2.08202 -0.00001 -0.00005 -0.00003 -0.00007 2.08195 A72 2.09576 0.00001 0.00008 0.00003 0.00011 2.09587 A73 2.06459 -0.00001 -0.00005 -0.00000 -0.00005 2.06454 A74 1.94741 0.00000 0.00001 -0.00002 -0.00001 1.94740 A75 1.94729 0.00000 0.00000 0.00001 0.00001 1.94730 A76 1.84849 0.00000 -0.00002 0.00003 0.00001 1.84850 A77 1.90493 0.00000 0.00004 -0.00001 0.00004 1.90497 A78 1.90720 -0.00000 -0.00003 0.00000 -0.00003 1.90717 A79 1.90731 -0.00000 -0.00002 -0.00002 -0.00004 1.90728 D1 -1.01900 -0.00001 0.00013 -0.00030 -0.00017 -1.01918 D2 -3.13851 0.00000 0.00059 -0.00048 0.00011 -3.13840 D3 1.06378 -0.00001 0.00042 -0.00037 0.00004 1.06382 D4 0.98021 -0.00003 0.00052 -0.00029 0.00023 0.98044 D5 -1.08886 0.00000 0.00130 0.00017 0.00147 -1.08740 D6 3.07319 -0.00002 0.00089 0.00009 0.00098 3.07417 D7 3.09667 -0.00002 0.00007 -0.00014 -0.00008 3.09660 D8 1.02760 0.00001 0.00085 0.00032 0.00116 1.02877 D9 -1.09353 -0.00001 0.00044 0.00024 0.00068 -1.09285 D10 -1.11725 -0.00002 0.00045 -0.00008 0.00038 -1.11687 D11 3.09686 0.00002 0.00124 0.00038 0.00162 3.09848 D12 0.97573 -0.00000 0.00083 0.00030 0.00113 0.97686 D13 3.12387 -0.00001 -0.00025 -0.00059 -0.00084 3.12303 D14 -1.10677 -0.00002 -0.00073 -0.00025 -0.00097 -1.10774 D15 1.03704 -0.00000 -0.00041 -0.00028 -0.00069 1.03634 D16 1.00029 0.00000 0.00033 -0.00065 -0.00032 0.99997 D17 3.05284 -0.00001 -0.00015 -0.00031 -0.00045 3.05239 D18 -1.08654 0.00001 0.00016 -0.00034 -0.00017 -1.08671 D19 -1.06624 -0.00001 -0.00018 -0.00078 -0.00096 -1.06720 D20 0.98631 -0.00002 -0.00066 -0.00044 -0.00110 0.98521 D21 3.13012 -0.00000 -0.00035 -0.00047 -0.00082 3.12930 D22 1.03586 0.00002 -0.00082 0.00074 -0.00008 1.03578 D23 3.12742 -0.00001 -0.00102 0.00067 -0.00035 3.12707 D24 -1.04636 -0.00001 -0.00097 0.00069 -0.00028 -1.04664 D25 -1.05617 -0.00002 0.00088 -0.00044 0.00044 -1.05573 D26 3.13866 -0.00001 0.00096 -0.00058 0.00038 3.13904 D27 1.01697 0.00002 0.00131 -0.00027 0.00103 1.01800 D28 2.02708 0.00002 0.00910 0.00015 0.00925 2.03633 D29 -1.10730 0.00001 0.00800 0.00005 0.00804 -1.09926 D30 -2.14417 0.00001 0.00920 0.00015 0.00934 -2.13482 D31 1.00464 0.00001 0.00809 0.00005 0.00814 1.01278 D32 -0.04750 -0.00001 0.00881 -0.00009 0.00872 -0.03878 D33 3.10130 -0.00001 0.00770 -0.00019 0.00751 3.10882 D34 1.02091 -0.00001 -0.00002 -0.00024 -0.00027 1.02064 D35 -1.08362 -0.00003 -0.00031 -0.00030 -0.00061 -1.08423 D36 3.13647 -0.00003 -0.00015 -0.00041 -0.00056 3.13592 D37 -0.95704 0.00001 -0.00072 0.00040 -0.00032 -0.95736 D38 1.11502 -0.00003 -0.00139 -0.00021 -0.00160 1.11342 D39 -3.04268 -0.00001 -0.00121 -0.00003 -0.00124 -3.04392 D40 1.15968 0.00001 -0.00054 0.00037 -0.00017 1.15951 D41 -3.05144 -0.00002 -0.00121 -0.00024 -0.00145 -3.05289 D42 -0.92596 -0.00001 -0.00103 -0.00006 -0.00109 -0.92705 D43 -3.01209 0.00001 -0.00051 0.00030 -0.00021 -3.01230 D44 -0.94002 -0.00002 -0.00118 -0.00031 -0.00149 -0.94152 D45 1.18546 -0.00001 -0.00100 -0.00014 -0.00113 1.18433 D46 1.05253 -0.00001 -0.00100 0.00013 -0.00087 1.05166 D47 3.12248 -0.00000 -0.00082 0.00049 -0.00033 3.12215 D48 -1.05320 -0.00001 -0.00108 0.00043 -0.00064 -1.05385 D49 -0.94228 0.00001 0.00077 -0.00012 0.00065 -0.94163 D50 1.16812 0.00000 0.00078 -0.00030 0.00049 1.16861 D51 -3.01441 -0.00000 0.00082 -0.00039 0.00043 -3.01398 D52 0.84617 -0.00001 0.00009 -0.00008 0.00001 0.84618 D53 -1.26262 -0.00001 0.00008 -0.00018 -0.00010 -1.26272 D54 2.93557 -0.00001 0.00000 -0.00005 -0.00004 2.93553 D55 -1.31956 0.00000 0.00004 0.00017 0.00022 -1.31934 D56 2.85484 0.00001 0.00004 0.00008 0.00011 2.85495 D57 0.76985 0.00000 -0.00004 0.00021 0.00017 0.77002 D58 2.86583 -0.00000 0.00010 0.00008 0.00017 2.86600 D59 0.75704 0.00000 0.00009 -0.00002 0.00007 0.75711 D60 -1.32795 -0.00000 0.00001 0.00011 0.00012 -1.32783 D61 1.14238 -0.00001 -0.00023 -0.00038 -0.00060 1.14178 D62 -2.95925 -0.00001 -0.00011 -0.00053 -0.00065 -2.95989 D63 -0.88411 0.00000 -0.00025 -0.00028 -0.00053 -0.88464 D64 -0.87080 -0.00001 -0.00071 0.00048 -0.00024 -0.87103 D65 -2.97517 -0.00001 -0.00045 0.00016 -0.00029 -2.97546 D66 1.21237 -0.00002 -0.00054 0.00004 -0.00050 1.21187 D67 1.21128 0.00001 -0.00068 0.00059 -0.00009 1.21119 D68 -0.89310 0.00001 -0.00042 0.00027 -0.00015 -0.89324 D69 -2.98874 -0.00000 -0.00051 0.00015 -0.00035 -2.98909 D70 -2.94330 0.00000 -0.00046 0.00037 -0.00009 -2.94339 D71 1.23551 0.00000 -0.00019 0.00005 -0.00015 1.23536 D72 -0.86014 -0.00001 -0.00028 -0.00007 -0.00035 -0.86049 D73 2.85978 0.00001 0.00059 0.00125 0.00185 2.86162 D74 0.73470 0.00003 0.00065 0.00107 0.00172 0.73643 D75 -1.37609 0.00002 0.00046 0.00125 0.00171 -1.37438 D76 0.79469 0.00001 0.00127 -0.00062 0.00065 0.79534 D77 2.86258 -0.00001 0.00092 -0.00037 0.00056 2.86314 D78 -1.33596 -0.00001 0.00098 -0.00037 0.00060 -1.33536 D79 -1.08090 -0.00001 0.00010 -0.00028 -0.00018 -1.08108 D80 1.03934 -0.00000 0.00018 -0.00028 -0.00010 1.03924 D81 3.11326 -0.00000 0.00015 -0.00029 -0.00014 3.11312 D82 -3.13420 -0.00000 -0.00094 -0.00012 -0.00106 -3.13527 D83 0.00874 -0.00000 -0.00092 -0.00012 -0.00105 0.00769 D84 0.00028 0.00000 0.00015 -0.00002 0.00013 0.00040 D85 -3.13997 0.00000 0.00017 -0.00003 0.00014 -3.13983 D86 3.13446 0.00000 0.00087 0.00011 0.00098 3.13544 D87 -0.01051 0.00000 0.00120 0.00011 0.00131 -0.00920 D88 -0.00007 -0.00000 -0.00021 0.00001 -0.00020 -0.00027 D89 3.13815 -0.00000 0.00012 0.00001 0.00013 3.13828 D90 -0.00018 0.00000 0.00002 0.00003 0.00004 -0.00014 D91 -3.14020 0.00000 -0.00012 0.00002 -0.00010 -3.14030 D92 3.14007 -0.00000 -0.00000 0.00003 0.00003 3.14010 D93 0.00005 -0.00000 -0.00014 0.00002 -0.00011 -0.00006 D94 -0.00012 -0.00000 -0.00012 -0.00002 -0.00014 -0.00026 D95 -3.14126 -0.00000 -0.00020 -0.00005 -0.00024 -3.14150 D96 3.13988 -0.00000 0.00002 -0.00002 0.00000 3.13988 D97 -0.00127 -0.00000 -0.00006 -0.00004 -0.00010 -0.00136 D98 0.00032 0.00000 0.00006 0.00002 0.00007 0.00039 D99 -3.14032 0.00000 -0.00001 0.00006 0.00005 -3.14027 D100 3.14150 0.00000 0.00013 0.00004 0.00017 -3.14152 D101 0.00086 0.00000 0.00006 0.00008 0.00014 0.00100 D102 0.00187 0.00000 0.00009 0.00025 0.00034 0.00222 D103 -3.13928 0.00000 0.00001 0.00023 0.00024 -3.13904 D104 -0.00022 -0.00000 0.00011 -0.00001 0.00010 -0.00012 D105 -3.13842 -0.00000 -0.00022 -0.00001 -0.00023 -3.13865 D106 3.14038 -0.00000 0.00018 -0.00005 0.00013 3.14051 D107 0.00219 -0.00000 -0.00015 -0.00005 -0.00020 0.00199 D108 -1.06871 -0.00000 -0.00018 -0.00001 -0.00019 -1.06890 D109 1.06729 0.00000 -0.00011 -0.00002 -0.00013 1.06715 D110 3.14092 -0.00000 -0.00014 -0.00002 -0.00016 3.14076 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.030904 0.001800 NO RMS Displacement 0.005778 0.001200 NO Predicted change in Energy=-7.094613D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064932 -0.180597 -0.227578 2 8 0 0.226802 -0.385552 1.175983 3 6 0 1.610789 -0.470734 1.520159 4 8 0 2.296260 0.713631 1.155406 5 6 0 2.243561 0.982121 -0.247604 6 6 0 0.781289 1.095759 -0.665174 7 1 0 0.329755 1.957708 -0.156512 8 8 0 0.684016 1.234752 -2.080406 9 6 0 -0.656708 1.321185 -2.545388 10 6 0 -1.550951 0.157703 -2.076505 11 6 0 -1.412066 -0.089344 -0.565046 12 8 0 -2.094300 -1.308511 -0.278511 13 1 0 -1.793161 -1.590106 0.601648 14 1 0 -1.861253 0.746467 -0.010425 15 8 0 -1.159158 -0.998705 -2.797403 16 1 0 -1.546507 -1.744578 -2.305694 17 1 0 -2.592243 0.427583 -2.304222 18 8 0 -1.289275 2.503883 -2.125921 19 6 0 -0.721908 3.686193 -2.675975 20 1 0 0.324030 3.812143 -2.373010 21 1 0 -0.772490 3.671884 -3.774844 22 1 0 -1.315463 4.522288 -2.299551 23 1 0 -0.562494 1.287057 -3.638599 24 1 0 2.732322 0.177459 -0.819482 25 1 0 2.793997 1.911893 -0.410945 26 6 0 1.727128 -0.665281 3.005240 27 6 0 2.285519 -1.826099 3.533503 28 6 0 2.390533 -2.017972 4.914773 29 6 0 1.925658 -1.024207 5.782353 30 6 0 1.361069 0.150817 5.257559 31 6 0 1.264493 0.324816 3.885988 32 1 0 0.830728 1.233989 3.482146 33 1 0 1.008297 0.908565 5.950185 34 8 0 1.973826 -1.096932 7.143632 35 6 0 2.535705 -2.257439 7.735506 36 1 0 1.973381 -3.161139 7.465436 37 1 0 3.587384 -2.388353 7.448178 38 1 0 2.473356 -2.103265 8.814252 39 1 0 2.831404 -2.932425 5.294313 40 1 0 2.650256 -2.602259 2.864485 41 1 0 2.049354 -1.322371 0.969211 42 1 0 0.499447 -1.028773 -0.779428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427652 0.000000 3 C 2.351263 1.428682 0.000000 4 O 2.773286 2.343348 1.416205 0.000000 5 C 2.469562 2.822134 2.374063 1.429441 0.000000 6 C 1.527659 2.427261 2.813833 2.399099 1.524965 7 H 2.155813 2.697593 3.217080 2.671329 2.150051 8 O 2.412353 3.665855 4.090435 3.652585 2.419745 9 C 2.854532 4.188334 4.988105 4.773366 3.715688 10 C 2.478720 3.746226 4.829858 5.055229 4.292186 11 C 1.517806 2.409318 3.692045 4.166103 3.822619 12 O 2.436609 2.890488 4.202947 5.042042 4.905607 13 H 2.475245 2.420963 3.699125 4.726226 4.861347 14 H 2.148671 2.654996 3.984889 4.318003 4.118407 15 O 2.961705 4.252603 5.156811 5.522382 4.690804 16 H 3.059631 4.136865 5.121362 5.726156 5.102474 17 H 3.426793 4.551926 5.753116 5.995691 5.284145 18 O 3.555842 4.642186 5.527442 5.179592 4.280743 19 C 4.643902 5.684781 6.350517 5.711825 4.690736 20 H 4.540042 5.497767 5.929212 5.093151 4.026285 21 H 5.303393 6.478584 7.132907 6.517350 5.364029 22 H 5.321248 6.208446 6.934220 6.283879 5.423091 23 H 3.765997 5.157597 5.867348 5.611041 4.412004 24 H 2.755635 3.252152 2.674306 2.092323 1.101551 25 H 3.443826 3.793031 3.287258 2.033970 1.092766 26 C 3.667278 2.382311 1.502281 2.376382 3.682611 27 C 4.667378 3.445488 2.519092 3.479322 4.710056 28 C 5.935330 4.617909 3.811214 4.647944 5.972629 29 C 6.347697 4.951024 4.309498 4.956417 6.362924 30 C 5.645931 4.270073 3.796952 4.244879 5.637080 31 C 4.314605 2.987566 2.519914 2.944792 4.298512 32 H 4.043458 2.882018 2.713663 2.798620 3.996319 33 H 6.343576 5.007841 4.678738 4.968576 6.320116 34 O 7.669308 6.258673 5.669864 6.264260 7.682811 35 C 8.592363 7.201551 6.532865 7.223732 8.620333 36 H 8.468074 7.093070 6.535753 7.411786 8.759600 37 H 8.729209 7.392236 6.536482 7.133602 8.508291 38 H 9.552583 8.144980 7.524158 8.162363 9.575471 39 H 6.761450 5.498287 4.668411 5.541719 6.810439 40 H 4.702042 3.692961 2.726004 3.747184 4.764271 41 H 2.583387 2.059632 1.105065 2.059353 2.613243 42 H 1.101248 2.076464 2.614305 3.163557 2.714492 6 7 8 9 10 6 C 0.000000 7 H 1.097987 0.000000 8 O 1.425364 2.085553 0.000000 9 C 2.377784 2.661767 1.421696 0.000000 10 C 2.882905 3.234725 2.480952 1.540523 0.000000 11 C 2.495055 2.718689 2.905702 2.545960 1.537800 12 O 3.768160 4.069289 4.175410 3.757752 2.382812 13 H 3.930203 4.203399 4.616236 4.435197 3.207180 14 H 2.744763 2.507781 3.316871 2.864832 2.170625 15 O 3.563497 4.234565 2.983237 2.387018 1.417912 16 H 4.022121 4.673999 3.728592 3.201265 1.916044 17 H 3.809678 3.935990 3.381639 2.145455 1.099536 18 O 2.898936 2.607324 2.346624 1.405301 2.361245 19 C 3.607391 3.231308 2.888060 2.369509 3.673815 20 H 3.241069 2.889952 2.618807 2.682617 4.118057 21 H 4.326741 4.152790 3.306379 2.655326 3.979927 22 H 4.336894 3.725107 3.854067 3.277416 4.376620 23 H 3.268578 3.656612 1.996118 1.097793 2.166247 24 H 2.161855 3.062865 2.627424 3.971447 4.463958 25 H 2.186710 2.477765 2.774462 4.100262 4.972911 26 C 4.179451 4.339285 5.528291 6.359103 6.103051 27 C 5.331871 5.635461 6.591630 7.450840 7.079983 28 C 6.589447 6.765410 7.900946 8.722939 8.315457 29 C 6.882910 6.834387 8.274512 9.028885 8.674409 30 C 6.025598 5.800054 7.448426 8.144150 7.891033 31 C 4.641220 4.458910 6.063233 6.785747 6.595906 32 H 4.149918 3.743605 5.564486 6.208965 6.142425 33 H 6.621899 6.233207 8.043752 8.667021 8.458208 34 O 8.198018 8.082444 9.601210 10.326864 9.950331 35 C 9.213759 9.215076 10.581885 11.344375 10.899965 36 H 9.254679 9.327282 10.588173 11.279415 10.699732 37 H 9.264971 9.345143 10.599544 11.473637 11.117755 38 H 10.146741 10.077754 11.534195 12.270516 11.828592 39 H 7.479621 7.738420 8.738600 9.577110 9.114981 40 H 5.443057 5.941754 6.560541 7.456282 7.048469 41 H 3.182226 3.870813 4.207516 5.163678 4.942591 42 H 2.146189 3.055469 2.617280 3.158736 2.700790 11 12 13 14 15 11 C 0.000000 12 O 1.426153 0.000000 13 H 1.938735 0.971936 0.000000 14 H 1.099069 2.085453 2.416369 0.000000 15 O 2.423698 2.704678 3.507885 3.362410 0.000000 16 H 2.405770 2.144692 2.921872 3.401857 0.973727 17 H 2.164431 2.713941 3.626800 2.428484 2.081167 18 O 3.029230 4.312231 4.945126 2.809091 3.568745 19 C 4.380299 5.707746 6.303152 4.128590 4.706825 20 H 4.637280 6.037908 6.520381 4.444731 5.052149 21 H 4.985849 6.227026 6.919825 4.890227 4.787411 22 H 4.927980 6.220081 6.782809 4.449135 5.545597 23 H 3.473180 4.513711 5.269943 3.891356 2.507654 24 H 4.160754 5.079078 5.062005 4.698859 4.520967 25 H 4.660437 5.855253 5.859297 4.815598 5.458406 26 C 4.788861 5.079378 4.361765 4.895278 6.489413 27 C 5.786757 5.829422 5.028628 6.031023 7.254705 28 C 6.943183 6.898352 6.024070 7.069468 8.550840 29 C 7.232140 7.278390 6.402310 7.143687 9.117508 30 C 6.453735 6.687099 5.887062 6.204016 8.517943 31 C 5.210298 5.593952 4.878838 5.012994 7.231424 32 H 4.812598 5.400244 4.812232 4.436495 6.955379 33 H 7.021554 7.303299 6.534399 6.617361 9.211722 34 O 8.479577 8.466559 7.565115 8.323850 10.423503 35 C 9.443765 9.303864 8.371162 9.399795 11.232925 36 H 9.240445 8.941307 7.985398 9.266191 10.945994 37 H 9.720684 9.651389 8.744280 9.754255 11.376849 38 H 10.350054 10.206539 9.268946 10.236441 12.216617 39 H 7.773175 7.612885 6.723803 7.980947 9.227119 40 H 5.880382 5.836353 5.088108 6.311322 7.009992 41 H 3.981926 4.327456 3.869329 4.531294 4.958497 42 H 2.140647 2.656444 2.734688 3.052171 2.612297 16 17 18 19 20 16 H 0.000000 17 H 2.410778 0.000000 18 O 4.260037 2.457751 0.000000 19 C 5.505484 3.775565 1.422083 0.000000 20 H 5.863496 4.468179 2.091733 1.096192 0.000000 21 H 5.665295 3.999965 2.085723 1.100125 1.785263 22 H 6.271127 4.289149 2.026028 1.092271 1.788194 23 H 3.454813 2.576652 2.072938 2.589964 2.960354 24 H 4.920511 5.533354 4.826207 5.262081 4.628634 25 H 5.983296 5.899089 4.468188 4.543136 3.682578 26 C 6.331476 6.931212 6.743226 7.563683 7.137337 27 C 6.984790 7.934146 7.972263 8.831059 8.397863 28 C 8.228619 9.106189 9.141091 9.992210 9.558894 29 C 8.831273 9.376130 9.237100 10.036971 9.615895 30 C 8.321618 8.537319 8.190056 8.931889 8.526801 31 C 7.107815 7.294084 6.885718 7.635706 7.226408 32 H 6.929805 6.771194 6.128414 6.807822 6.417669 33 H 9.040228 9.018340 8.546775 9.226021 8.841638 34 O 10.104551 10.603541 10.466055 11.250331 10.834543 35 C 10.851414 11.588845 11.599500 12.423274 11.996392 36 H 10.481948 11.365301 11.607391 12.529915 12.171361 37 H 11.041254 11.883879 11.805894 12.568555 12.064467 38 H 11.829672 12.477417 12.452734 13.257181 12.836139 39 H 8.850830 9.921861 10.079351 10.952517 10.514940 40 H 6.714103 7.961109 8.154553 9.033981 8.601583 41 H 4.881955 5.943242 5.946975 6.786236 6.364780 42 H 2.650998 3.742261 4.182372 5.226807 5.099485 21 22 23 24 25 21 H 0.000000 22 H 1.787315 0.000000 23 H 2.397928 3.581442 0.000000 24 H 5.764449 6.119861 4.475985 0.000000 25 H 5.208954 5.221939 4.698319 1.782967 0.000000 26 C 8.427848 8.019291 7.293462 4.043405 4.410256 27 C 9.643192 9.343104 8.321175 4.812728 5.458004 28 C 10.857652 10.419015 9.633471 6.149668 6.630981 29 C 10.985139 10.324032 10.014349 6.758620 6.908809 30 C 9.926444 9.131456 9.172391 6.229886 6.106277 31 C 8.604679 7.907960 7.802768 4.931297 4.829269 32 H 7.821607 6.989067 7.255955 4.820407 4.412498 33 H 10.265637 9.301451 9.723960 7.023900 6.682767 34 O 12.226895 11.470342 11.330173 8.100035 8.172965 35 C 13.363726 12.708208 12.309856 8.896921 9.155038 36 H 13.437779 12.853268 12.227702 8.964491 9.404597 37 H 13.479287 12.915613 12.395432 8.698777 8.993742 38 H 14.225793 13.482199 13.258361 9.903413 10.066209 39 H 11.783656 11.420859 10.446027 6.860006 7.484571 40 H 9.755037 9.651598 8.230348 4.615753 5.579129 41 H 7.443886 7.494454 5.904471 2.432151 3.594411 42 H 5.717212 6.034811 3.829575 2.538175 3.748101 26 27 28 29 30 26 C 0.000000 27 C 1.392250 0.000000 28 C 2.432324 1.398482 0.000000 29 C 2.807241 2.414511 1.398705 0.000000 30 C 2.423419 2.781219 2.425066 1.405294 0.000000 31 C 1.403581 2.406902 2.795536 2.419339 1.385933 32 H 2.153648 3.388686 3.880807 3.404302 2.146302 33 H 3.415612 3.866527 3.398128 2.146002 1.085522 34 O 4.168150 3.696197 2.447401 1.364071 2.342994 35 C 5.056104 4.231487 2.834600 2.389105 3.649615 36 H 5.116962 4.164116 2.826080 2.720574 4.027245 37 H 5.115587 4.163612 2.826265 2.719779 4.025254 38 H 6.030694 5.291353 3.901291 3.264467 4.355241 39 H 3.405764 2.149977 1.083809 2.167916 3.416083 40 H 2.150317 1.087677 2.147680 3.395475 3.868881 41 H 2.163565 2.623949 4.020911 4.823955 4.586279 42 H 3.995377 4.735732 6.081007 6.714989 6.211203 31 32 33 34 35 31 C 0.000000 32 H 1.085282 0.000000 33 H 2.160395 2.495725 0.000000 34 O 3.624467 4.488468 2.525585 0.000000 35 C 4.806538 5.760910 3.942578 1.418732 0.000000 36 H 5.046469 6.040646 4.448580 2.089141 1.098099 37 H 5.044433 6.037377 4.445822 2.089039 1.098055 38 H 5.625363 6.501295 4.406857 2.013258 1.091489 39 H 3.879202 4.964440 4.301987 2.743074 2.549994 40 H 3.395817 4.290569 4.954135 4.586357 4.884555 41 H 3.440468 3.786142 5.556166 6.178997 6.847893 42 H 4.917683 4.836409 7.021388 8.059362 8.840819 36 37 38 39 40 36 H 0.000000 37 H 1.789553 0.000000 38 H 1.785603 1.785635 0.000000 39 H 2.345695 2.346626 3.633961 0.000000 40 H 4.683936 4.683397 5.973275 2.458839 0.000000 41 H 6.751872 6.743802 7.895204 4.680853 2.364584 42 H 8.642757 8.892542 9.853403 6.778809 4.514414 41 42 41 H 0.000000 42 H 2.355027 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 -1.421244 0.556305 0.290225 2 8 0 -0.044560 0.547982 -0.087749 3 6 0 0.738809 -0.173692 0.864434 4 8 0 0.293218 -1.513490 0.974100 5 6 0 -1.065760 -1.618614 1.404717 6 6 0 -1.948828 -0.872318 0.410358 7 1 0 -1.883209 -1.366668 -0.567849 8 8 0 -3.296218 -0.844600 0.874505 9 6 0 -4.174848 -0.140483 0.006491 10 6 0 -3.709020 1.291745 -0.317445 11 6 0 -2.230454 1.324324 -0.738882 12 8 0 -1.844381 2.696044 -0.795841 13 1 0 -0.872559 2.706441 -0.806451 14 1 0 -2.115155 0.847436 -1.722365 15 8 0 -3.901111 2.076545 0.847744 16 1 0 -3.369880 2.879200 0.700491 17 1 0 -4.329139 1.662319 -1.146364 18 8 0 -4.340127 -0.794099 -1.226529 19 6 0 -4.990499 -2.054819 -1.126913 20 1 0 -4.414294 -2.760541 -0.517338 21 1 0 -5.993627 -1.945950 -0.688554 22 1 0 -5.082758 -2.440386 -2.144695 23 1 0 -5.120263 -0.096183 0.562708 24 1 0 -1.192703 -1.188482 2.410841 25 1 0 -1.300664 -2.684972 1.447601 26 6 0 2.171258 -0.170391 0.411748 27 6 0 3.160777 0.447025 1.172018 28 6 0 4.495186 0.460923 0.753797 29 6 0 4.842388 -0.157663 -0.451681 30 6 0 3.849923 -0.783611 -1.225019 31 6 0 2.532109 -0.788010 -0.795884 32 1 0 1.767189 -1.274193 -1.392843 33 1 0 4.143251 -1.258176 -2.156204 34 8 0 6.106248 -0.209543 -0.962224 35 6 0 7.154165 0.401687 -0.226651 36 1 0 6.986957 1.480226 -0.105753 37 1 0 7.273480 -0.057499 0.763620 38 1 0 8.062515 0.241120 -0.810147 39 1 0 5.242008 0.949045 1.369132 40 1 0 2.897882 0.928699 2.111124 41 1 0 0.627907 0.321987 1.845848 42 1 0 -1.535262 1.051430 1.267260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7191077 0.1153732 0.1097497 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 1915.8365424977 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-13362/537418/Gau-20642.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000745 -0.000031 -0.000091 Ang= -0.09 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) = -1110.14334034 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 -0.000008149 0.000013679 -0.000028982 2 8 0.000056771 0.000009104 0.000032964 3 6 -0.000092446 -0.000046520 -0.000008426 4 8 0.000026657 0.000050652 -0.000028531 5 6 0.000017660 -0.000022083 0.000050636 6 6 -0.000022956 -0.000000511 -0.000047251 7 1 -0.000002951 0.000005618 0.000009248 8 8 0.000016416 -0.000015615 0.000038665 9 6 -0.000014036 0.000006104 -0.000017493 10 6 -0.000004258 0.000023709 0.000001375 11 6 0.000001633 -0.000022237 0.000003697 12 8 0.000005913 0.000024691 0.000014114 13 1 -0.000002945 -0.000004452 -0.000011898 14 1 -0.000005084 0.000002301 -0.000001252 15 8 0.000031323 -0.000009716 0.000003609 16 1 -0.000011576 0.000006897 -0.000004083 17 1 -0.000001876 -0.000006084 0.000009058 18 8 -0.000000398 0.000001536 0.000000916 19 6 -0.000003055 -0.000008113 0.000004324 20 1 0.000000324 0.000002285 0.000000592 21 1 0.000002304 -0.000000224 -0.000001825 22 1 -0.000003130 -0.000001933 -0.000000084 23 1 -0.000003083 0.000002049 -0.000000452 24 1 0.000002439 0.000001374 -0.000003583 25 1 -0.000011141 0.000006052 -0.000004090 26 6 0.000016882 -0.000009544 0.000004865 27 6 -0.000008127 0.000018866 -0.000020473 28 6 -0.000008362 0.000015615 0.000026265 29 6 0.000011265 -0.000015040 -0.000023036 30 6 -0.000000780 -0.000001182 -0.000010596 31 6 0.000003289 -0.000009100 0.000010462 32 1 -0.000002045 0.000002299 0.000000226 33 1 0.000001301 0.000000021 -0.000000772 34 8 -0.000004584 -0.000001691 0.000006503 35 6 -0.000000608 0.000004044 -0.000001462 36 1 0.000000789 -0.000001914 0.000000301 37 1 0.000001772 -0.000001150 -0.000001476 38 1 0.000000536 -0.000000407 0.000000067 39 1 0.000001325 -0.000000139 -0.000004854 40 1 0.000000170 -0.000002989 0.000003098 41 1 0.000011699 -0.000001166 0.000001047 42 1 0.000001125 -0.000015088 -0.000001414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092446 RMS 0.000017138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043431 RMS 0.000007295 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 6 7 8 9 10 11 12 DE= -8.26D-07 DEPred=-7.09D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 2.21D-02 DXMaxT set to 1.27D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00522 0.00530 0.00705 0.00944 Eigenvalues --- 0.01303 0.01376 0.01477 0.01490 0.01531 Eigenvalues --- 0.01795 0.02017 0.02171 0.02640 0.02675 Eigenvalues --- 0.02738 0.02798 0.02814 0.02828 0.02837 Eigenvalues --- 0.02843 0.02852 0.03173 0.04004 0.04186 Eigenvalues --- 0.04840 0.05057 0.05219 0.05335 0.05606 Eigenvalues --- 0.05955 0.06121 0.06361 0.06533 0.06834 Eigenvalues --- 0.06943 0.07192 0.07253 0.07552 0.09048 Eigenvalues --- 0.09871 0.10050 0.10115 0.10474 0.10593 Eigenvalues --- 0.10663 0.11151 0.11398 0.12127 0.14262 Eigenvalues --- 0.15185 0.15872 0.15967 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16026 Eigenvalues --- 0.16069 0.16142 0.16468 0.18004 0.18389 Eigenvalues --- 0.18938 0.20215 0.20442 0.21319 0.22010 Eigenvalues --- 0.22876 0.23214 0.23877 0.24865 0.24964 Eigenvalues --- 0.25073 0.25378 0.27092 0.27607 0.28337 Eigenvalues --- 0.29588 0.30125 0.30983 0.31513 0.31658 Eigenvalues --- 0.31730 0.31752 0.31787 0.31823 0.31932 Eigenvalues --- 0.31971 0.32009 0.32026 0.32048 0.32062 Eigenvalues --- 0.32460 0.33238 0.33275 0.33313 0.33432 Eigenvalues --- 0.33588 0.37228 0.37724 0.38105 0.40060 Eigenvalues --- 0.41875 0.42854 0.43152 0.43278 0.44107 Eigenvalues --- 0.46451 0.49921 0.50259 0.50377 0.55153 Eigenvalues --- 0.56172 0.56461 0.57181 0.58883 0.59518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.17506299D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07535 0.09023 -0.18958 -0.00522 0.02055 RFO-DIIS coefs: 0.02151 -0.00994 -0.00027 -0.00681 0.00418 Iteration 1 RMS(Cart)= 0.00088497 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69787 0.00002 0.00004 0.00004 0.00008 2.69795 R2 2.88686 -0.00001 0.00007 -0.00008 -0.00001 2.88685 R3 2.86824 -0.00000 0.00005 -0.00004 0.00000 2.86824 R4 2.08106 0.00001 -0.00008 0.00009 0.00001 2.08107 R5 2.69982 -0.00004 -0.00027 0.00004 -0.00023 2.69958 R6 2.67624 0.00004 -0.00000 0.00012 0.00012 2.67636 R7 2.83890 -0.00001 0.00006 -0.00005 0.00001 2.83891 R8 2.08827 0.00001 0.00001 0.00002 0.00002 2.08830 R9 2.70125 -0.00003 -0.00004 -0.00005 -0.00008 2.70117 R10 2.88177 0.00001 0.00009 -0.00000 0.00009 2.88186 R11 2.08163 0.00000 -0.00000 0.00001 0.00001 2.08163 R12 2.06503 -0.00000 -0.00000 0.00001 0.00000 2.06503 R13 2.07489 0.00001 0.00005 -0.00000 0.00005 2.07494 R14 2.69355 -0.00003 -0.00031 0.00012 -0.00018 2.69336 R15 2.68662 0.00001 0.00001 0.00004 0.00005 2.68666 R16 2.91117 -0.00001 -0.00008 0.00005 -0.00004 2.91113 R17 2.65563 -0.00001 0.00004 -0.00004 0.00000 2.65564 R18 2.07453 0.00000 -0.00003 0.00002 -0.00001 2.07452 R19 2.90602 -0.00000 -0.00003 0.00001 -0.00002 2.90600 R20 2.67947 0.00001 -0.00003 0.00005 0.00002 2.67949 R21 2.07782 -0.00000 0.00001 -0.00001 -0.00000 2.07782 R22 2.69504 -0.00002 -0.00003 -0.00003 -0.00005 2.69499 R23 2.07694 0.00000 -0.00002 0.00003 0.00000 2.07694 R24 1.83669 -0.00001 0.00001 -0.00002 -0.00001 1.83668 R25 1.84008 -0.00000 -0.00004 0.00003 -0.00001 1.84006 R26 2.68735 -0.00001 -0.00002 -0.00001 -0.00002 2.68733 R27 2.07150 0.00000 -0.00002 0.00002 -0.00000 2.07150 R28 2.07894 0.00000 -0.00001 0.00002 0.00000 2.07894 R29 2.06409 -0.00000 -0.00000 -0.00000 -0.00000 2.06409 R30 2.63097 -0.00002 -0.00005 0.00000 -0.00005 2.63092 R31 2.65238 -0.00001 0.00002 -0.00001 0.00000 2.65239 R32 2.64275 0.00001 0.00001 0.00002 0.00003 2.64277 R33 2.05541 0.00000 -0.00001 0.00001 -0.00000 2.05541 R34 2.64317 -0.00002 -0.00004 -0.00002 -0.00006 2.64311 R35 2.04810 -0.00000 -0.00000 0.00000 -0.00000 2.04810 R36 2.65562 -0.00000 0.00002 -0.00001 0.00001 2.65563 R37 2.57772 0.00000 0.00001 0.00001 0.00001 2.57773 R38 2.61903 -0.00001 -0.00004 0.00001 -0.00003 2.61900 R39 2.05134 -0.00000 -0.00000 0.00000 -0.00000 2.05134 R40 2.05088 0.00000 -0.00001 0.00002 0.00001 2.05089 R41 2.68101 -0.00000 -0.00001 0.00000 -0.00001 2.68101 R42 2.07511 0.00000 -0.00002 0.00002 0.00000 2.07511 R43 2.07502 0.00000 -0.00002 0.00002 0.00000 2.07503 R44 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A1 1.92665 -0.00000 -0.00007 0.00002 -0.00005 1.92660 A2 1.91511 0.00001 -0.00001 0.00008 0.00007 1.91518 A3 1.91490 -0.00001 0.00001 -0.00008 -0.00007 1.91483 A4 1.92026 -0.00000 -0.00009 -0.00002 -0.00011 1.92015 A5 1.89118 0.00001 0.00018 -0.00003 0.00016 1.89134 A6 1.89531 -0.00000 -0.00002 0.00003 0.00001 1.89531 A7 1.93396 -0.00000 -0.00005 0.00003 -0.00001 1.93395 A8 1.93582 0.00000 0.00006 -0.00009 -0.00003 1.93579 A9 1.89746 0.00001 0.00003 0.00009 0.00012 1.89758 A10 1.88630 0.00001 0.00004 0.00011 0.00015 1.88645 A11 1.90226 -0.00001 -0.00003 -0.00006 -0.00009 1.90217 A12 1.90075 0.00000 0.00001 -0.00007 -0.00006 1.90069 A13 1.94155 -0.00001 -0.00011 0.00002 -0.00009 1.94147 A14 1.97363 -0.00001 -0.00001 -0.00008 -0.00009 1.97355 A15 1.89453 0.00001 -0.00001 0.00008 0.00008 1.89461 A16 1.93477 0.00000 0.00005 -0.00001 0.00004 1.93481 A17 1.86289 0.00000 -0.00004 0.00008 0.00003 1.86292 A18 1.91531 -0.00000 0.00016 -0.00010 0.00006 1.91537 A19 1.95915 -0.00001 -0.00013 -0.00008 -0.00020 1.95895 A20 1.89698 0.00000 -0.00004 0.00004 -0.00001 1.89697 A21 1.88489 -0.00000 0.00014 -0.00006 0.00008 1.88497 A22 1.90747 0.00000 -0.00018 0.00005 -0.00014 1.90733 A23 1.91122 0.00000 0.00011 -0.00004 0.00007 1.91129 A24 1.90284 -0.00000 -0.00024 0.00010 -0.00014 1.90270 A25 1.92259 -0.00000 0.00009 -0.00006 0.00003 1.92262 A26 1.93409 0.00000 0.00008 0.00001 0.00009 1.93418 A27 1.97689 0.00001 0.00008 -0.00003 0.00005 1.97694 A28 1.98445 -0.00001 0.00001 -0.00007 -0.00006 1.98439 A29 1.95847 0.00001 -0.00006 0.00011 0.00005 1.95852 A30 1.81612 0.00000 0.00003 -0.00000 0.00002 1.81615 A31 1.85821 -0.00000 -0.00006 0.00003 -0.00003 1.85818 A32 1.90650 0.00000 0.00002 0.00002 0.00004 1.90654 A33 1.94125 -0.00000 0.00008 -0.00009 -0.00001 1.94123 A34 1.94772 0.00001 0.00000 0.00001 0.00001 1.94773 A35 1.87635 -0.00000 -0.00001 -0.00004 -0.00005 1.87630 A36 1.87687 -0.00000 -0.00016 0.00020 0.00004 1.87691 A37 1.92169 -0.00001 0.00003 -0.00010 -0.00007 1.92161 A38 1.90553 -0.00000 0.00009 -0.00008 0.00001 1.90554 A39 1.93539 0.00001 0.00005 0.00002 0.00006 1.93545 A40 1.89239 -0.00001 -0.00017 0.00003 -0.00014 1.89225 A41 1.94921 0.00000 0.00003 0.00003 0.00007 1.94928 A42 1.90840 0.00001 0.00003 0.00002 0.00005 1.90845 A43 1.86670 0.00000 0.00006 -0.00004 0.00001 1.86671 A44 1.91442 -0.00000 0.00002 -0.00002 0.00000 1.91443 A45 1.93179 -0.00000 0.00003 -0.00003 0.00000 1.93179 A46 1.85605 0.00001 -0.00009 0.00015 0.00006 1.85612 A47 1.83182 -0.00001 -0.00002 -0.00002 -0.00004 1.83178 A48 1.98740 -0.00000 0.00000 -0.00001 -0.00001 1.98739 A49 1.94905 0.00000 0.00001 0.00001 0.00002 1.94908 A50 1.93606 0.00000 0.00000 0.00001 0.00001 1.93607 A51 1.86116 -0.00000 0.00001 -0.00004 -0.00003 1.86113 A52 1.89803 -0.00000 0.00002 -0.00003 -0.00001 1.89803 A53 1.91272 0.00000 -0.00003 0.00003 -0.00000 1.91272 A54 1.90626 0.00000 -0.00002 0.00002 -0.00000 1.90625 A55 2.11078 -0.00000 -0.00002 0.00002 -0.00000 2.11078 A56 2.09837 0.00000 -0.00000 -0.00000 -0.00000 2.09837 A57 2.07402 0.00000 0.00002 -0.00001 0.00000 2.07402 A58 2.11680 -0.00000 -0.00002 0.00001 -0.00000 2.11679 A59 2.08988 0.00000 0.00002 0.00002 0.00004 2.08991 A60 2.07651 -0.00000 -0.00000 -0.00003 -0.00003 2.07648 A61 2.08312 -0.00000 0.00001 -0.00001 0.00000 2.08312 A62 2.08540 -0.00000 -0.00003 -0.00000 -0.00003 2.08536 A63 2.11467 0.00000 0.00002 0.00002 0.00003 2.11470 A64 2.08974 0.00000 -0.00001 0.00001 0.00000 2.08974 A65 2.17656 0.00000 0.00003 -0.00001 0.00002 2.17658 A66 2.01689 -0.00000 -0.00002 -0.00000 -0.00002 2.01687 A67 2.09733 0.00000 0.00001 -0.00001 0.00000 2.09733 A68 2.06684 0.00000 -0.00002 0.00001 -0.00001 2.06684 A69 2.11901 -0.00000 0.00001 -0.00000 0.00000 2.11901 A70 2.10536 0.00000 -0.00002 0.00001 -0.00000 2.10536 A71 2.08195 0.00000 -0.00001 0.00002 0.00000 2.08195 A72 2.09587 -0.00000 0.00003 -0.00003 0.00000 2.09587 A73 2.06454 -0.00000 -0.00002 0.00000 -0.00002 2.06453 A74 1.94740 0.00000 0.00000 0.00001 0.00001 1.94741 A75 1.94730 -0.00000 0.00001 -0.00001 0.00000 1.94730 A76 1.84850 -0.00000 0.00001 -0.00001 0.00000 1.84850 A77 1.90497 -0.00000 0.00003 -0.00003 -0.00000 1.90497 A78 1.90717 -0.00000 -0.00003 0.00002 -0.00001 1.90716 A79 1.90728 0.00000 -0.00003 0.00003 -0.00001 1.90727 D1 -1.01918 -0.00001 -0.00005 -0.00003 -0.00009 -1.01926 D2 -3.13840 -0.00001 0.00012 -0.00007 0.00004 -3.13836 D3 1.06382 -0.00000 0.00014 -0.00010 0.00003 1.06385 D4 0.98044 -0.00001 -0.00018 -0.00005 -0.00023 0.98021 D5 -1.08740 -0.00000 0.00013 -0.00016 -0.00003 -1.08742 D6 3.07417 -0.00001 0.00007 -0.00017 -0.00010 3.07407 D7 3.09660 -0.00000 -0.00030 0.00005 -0.00024 3.09635 D8 1.02877 0.00000 0.00001 -0.00006 -0.00005 1.02872 D9 -1.09285 -0.00001 -0.00004 -0.00007 -0.00012 -1.09297 D10 -1.11687 -0.00000 -0.00026 0.00005 -0.00021 -1.11708 D11 3.09848 0.00000 0.00004 -0.00005 -0.00001 3.09847 D12 0.97686 -0.00001 -0.00001 -0.00007 -0.00008 0.97678 D13 3.12303 0.00000 0.00008 0.00008 0.00017 3.12319 D14 -1.10774 0.00000 0.00006 0.00007 0.00013 -1.10761 D15 1.03634 0.00000 0.00014 0.00007 0.00022 1.03656 D16 0.99997 0.00000 0.00024 0.00002 0.00026 1.00023 D17 3.05239 0.00000 0.00021 0.00001 0.00022 3.05261 D18 -1.08671 0.00000 0.00030 0.00001 0.00031 -1.08640 D19 -1.06720 -0.00000 0.00008 0.00005 0.00013 -1.06707 D20 0.98521 -0.00000 0.00006 0.00004 0.00010 0.98531 D21 3.12930 -0.00000 0.00014 0.00004 0.00018 3.12948 D22 1.03578 0.00001 0.00028 0.00003 0.00032 1.03610 D23 3.12707 0.00000 0.00030 -0.00004 0.00026 3.12733 D24 -1.04664 0.00000 0.00021 0.00010 0.00032 -1.04633 D25 -1.05573 -0.00001 -0.00015 -0.00005 -0.00020 -1.05593 D26 3.13904 -0.00001 -0.00020 -0.00006 -0.00027 3.13877 D27 1.01800 0.00000 -0.00006 -0.00001 -0.00007 1.01793 D28 2.03633 0.00000 0.00113 0.00008 0.00121 2.03753 D29 -1.09926 0.00000 0.00093 0.00012 0.00105 -1.09820 D30 -2.13482 0.00000 0.00120 -0.00001 0.00119 -2.13363 D31 1.01278 0.00000 0.00101 0.00003 0.00104 1.01381 D32 -0.03878 -0.00001 0.00113 -0.00013 0.00100 -0.03778 D33 3.10882 -0.00001 0.00093 -0.00008 0.00085 3.10966 D34 1.02064 -0.00000 -0.00023 0.00011 -0.00012 1.02052 D35 -1.08423 -0.00001 -0.00046 0.00019 -0.00027 -1.08450 D36 3.13592 -0.00001 -0.00041 0.00010 -0.00031 3.13561 D37 -0.95736 -0.00000 0.00028 -0.00006 0.00022 -0.95714 D38 1.11342 -0.00000 0.00001 0.00002 0.00002 1.11345 D39 -3.04392 -0.00000 0.00001 0.00006 0.00006 -3.04386 D40 1.15951 0.00000 0.00044 -0.00009 0.00035 1.15987 D41 -3.05289 0.00000 0.00017 -0.00001 0.00016 -3.05273 D42 -0.92705 0.00000 0.00017 0.00003 0.00020 -0.92685 D43 -3.01230 -0.00000 0.00041 -0.00016 0.00025 -3.01205 D44 -0.94152 -0.00000 0.00014 -0.00008 0.00006 -0.94146 D45 1.18433 -0.00000 0.00014 -0.00004 0.00010 1.18442 D46 1.05166 0.00000 -0.00024 0.00014 -0.00010 1.05155 D47 3.12215 0.00000 0.00005 0.00001 0.00006 3.12221 D48 -1.05385 -0.00000 -0.00014 0.00010 -0.00004 -1.05389 D49 -0.94163 0.00000 0.00025 -0.00007 0.00018 -0.94145 D50 1.16861 -0.00000 0.00013 -0.00000 0.00013 1.16873 D51 -3.01398 0.00000 0.00020 -0.00006 0.00015 -3.01383 D52 0.84618 -0.00000 0.00008 -0.00000 0.00008 0.84625 D53 -1.26272 0.00000 0.00005 0.00014 0.00019 -1.26253 D54 2.93553 -0.00000 0.00009 0.00003 0.00012 2.93566 D55 -1.31934 -0.00000 0.00020 -0.00012 0.00008 -1.31926 D56 2.85495 0.00000 0.00017 0.00003 0.00019 2.85514 D57 0.77002 -0.00000 0.00021 -0.00008 0.00012 0.77014 D58 2.86600 -0.00000 0.00013 -0.00004 0.00009 2.86609 D59 0.75711 0.00000 0.00010 0.00011 0.00021 0.75732 D60 -1.32783 -0.00000 0.00014 -0.00000 0.00014 -1.32769 D61 1.14178 0.00001 -0.00016 0.00008 -0.00008 1.14170 D62 -2.95989 -0.00000 -0.00023 0.00008 -0.00015 -2.96004 D63 -0.88464 -0.00000 -0.00020 0.00007 -0.00013 -0.88477 D64 -0.87103 -0.00000 -0.00034 0.00002 -0.00032 -0.87136 D65 -2.97546 -0.00000 -0.00031 -0.00002 -0.00033 -2.97579 D66 1.21187 -0.00000 -0.00040 0.00005 -0.00035 1.21153 D67 1.21119 -0.00001 -0.00034 -0.00009 -0.00043 1.21076 D68 -0.89324 -0.00001 -0.00031 -0.00013 -0.00044 -0.89368 D69 -2.98909 -0.00000 -0.00040 -0.00005 -0.00045 -2.98955 D70 -2.94339 -0.00001 -0.00020 -0.00019 -0.00039 -2.94378 D71 1.23536 -0.00001 -0.00018 -0.00022 -0.00040 1.23497 D72 -0.86049 -0.00000 -0.00026 -0.00015 -0.00041 -0.86090 D73 2.86162 0.00001 0.00043 0.00022 0.00066 2.86228 D74 0.73643 0.00000 0.00042 0.00029 0.00072 0.73714 D75 -1.37438 0.00001 0.00026 0.00045 0.00071 -1.37367 D76 0.79534 0.00000 -0.00005 -0.00006 -0.00011 0.79522 D77 2.86314 -0.00000 -0.00021 -0.00003 -0.00024 2.86290 D78 -1.33536 -0.00001 -0.00013 -0.00009 -0.00022 -1.33558 D79 -1.08108 -0.00000 -0.00006 -0.00022 -0.00028 -1.08136 D80 1.03924 -0.00000 -0.00003 -0.00024 -0.00026 1.03898 D81 3.11312 -0.00000 -0.00004 -0.00023 -0.00028 3.11284 D82 -3.13527 -0.00000 -0.00016 -0.00000 -0.00016 -3.13542 D83 0.00769 -0.00000 -0.00012 -0.00004 -0.00016 0.00753 D84 0.00040 -0.00000 0.00004 -0.00005 -0.00001 0.00040 D85 -3.13983 -0.00000 0.00007 -0.00009 -0.00001 -3.13984 D86 3.13544 0.00000 0.00015 -0.00000 0.00014 3.13559 D87 -0.00920 0.00000 0.00017 0.00001 0.00018 -0.00902 D88 -0.00027 0.00000 -0.00004 0.00004 -0.00001 -0.00028 D89 3.13828 0.00000 -0.00002 0.00005 0.00003 3.13831 D90 -0.00014 0.00000 0.00002 -0.00000 0.00002 -0.00012 D91 -3.14030 0.00000 -0.00000 0.00001 0.00000 -3.14030 D92 3.14010 0.00000 -0.00001 0.00003 0.00002 3.14012 D93 -0.00006 0.00000 -0.00004 0.00005 0.00001 -0.00005 D94 -0.00026 0.00000 -0.00008 0.00006 -0.00001 -0.00027 D95 -3.14150 -0.00000 -0.00008 0.00004 -0.00004 -3.14154 D96 3.13988 0.00000 -0.00005 0.00005 -0.00000 3.13988 D97 -0.00136 -0.00000 -0.00005 0.00002 -0.00003 -0.00139 D98 0.00039 -0.00000 0.00007 -0.00007 0.00000 0.00039 D99 -3.14027 0.00000 0.00004 -0.00002 0.00002 -3.14025 D100 -3.14152 0.00000 0.00007 -0.00005 0.00002 -3.14150 D101 0.00100 0.00000 0.00004 0.00000 0.00004 0.00104 D102 0.00222 0.00000 0.00003 0.00013 0.00016 0.00238 D103 -3.13904 0.00000 0.00003 0.00011 0.00013 -3.13890 D104 -0.00012 -0.00000 -0.00001 0.00002 0.00001 -0.00012 D105 -3.13865 0.00000 -0.00003 0.00001 -0.00003 -3.13867 D106 3.14051 -0.00000 0.00002 -0.00003 -0.00001 3.14050 D107 0.00199 -0.00000 -0.00000 -0.00004 -0.00005 0.00194 D108 -1.06890 -0.00000 -0.00007 -0.00001 -0.00008 -1.06898 D109 1.06715 -0.00000 -0.00002 -0.00006 -0.00008 1.06708 D110 3.14076 -0.00000 -0.00004 -0.00004 -0.00008 3.14068 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004337 0.001800 NO RMS Displacement 0.000885 0.001200 YES Predicted change in Energy=-5.687056D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064494 -0.180442 -0.227450 2 8 0 0.226263 -0.385219 1.176191 3 6 0 1.610097 -0.470788 1.520370 4 8 0 2.295871 0.713524 1.155773 5 6 0 2.243413 0.981969 -0.247210 6 6 0 0.781201 1.095680 -0.665145 7 1 0 0.329727 1.957735 -0.156553 8 8 0 0.684232 1.234543 -2.080312 9 6 0 -0.656387 1.321113 -2.545646 10 6 0 -1.550880 0.157904 -2.076632 11 6 0 -1.412440 -0.088688 -0.565071 12 8 0 -2.095266 -1.307425 -0.278258 13 1 0 -1.794313 -1.589007 0.601961 14 1 0 -1.861361 0.747519 -0.010829 15 8 0 -1.158875 -0.998787 -2.796982 16 1 0 -1.546961 -1.744400 -2.305474 17 1 0 -2.592088 0.427774 -2.304738 18 8 0 -1.288906 2.503995 -2.126616 19 6 0 -0.721169 3.686094 -2.676713 20 1 0 0.324605 3.812103 -2.373209 21 1 0 -0.771140 3.671469 -3.775607 22 1 0 -1.314905 4.522319 -2.300866 23 1 0 -0.561943 1.286713 -3.638823 24 1 0 2.732360 0.177364 -0.819015 25 1 0 2.793747 1.911813 -0.410498 26 6 0 1.726519 -0.665500 3.005426 27 6 0 2.285960 -1.825866 3.533500 28 6 0 2.391230 -2.017813 4.914756 29 6 0 1.925522 -1.024593 5.782466 30 6 0 1.359856 0.149996 5.257848 31 6 0 1.263053 0.324081 3.886322 32 1 0 0.828433 1.232911 3.482617 33 1 0 1.006462 0.907345 5.950591 34 8 0 1.973787 -1.097437 7.143742 35 6 0 2.536879 -2.257439 7.735442 36 1 0 1.975444 -3.161681 7.465336 37 1 0 3.588666 -2.387266 7.448011 38 1 0 2.474474 -2.103443 8.814211 39 1 0 2.832943 -2.931929 5.294124 40 1 0 2.651348 -2.601643 2.864395 41 1 0 2.048620 -1.322436 0.969380 42 1 0 0.498740 -1.028907 -0.779083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427694 0.000000 3 C 2.351183 1.428558 0.000000 4 O 2.773360 2.343274 1.416267 0.000000 5 C 2.469671 2.822085 2.374011 1.429397 0.000000 6 C 1.527656 2.427249 2.813781 2.399169 1.525012 7 H 2.155730 2.697470 3.217008 2.671326 2.150007 8 O 2.412334 3.665812 4.090267 3.652545 2.419732 9 C 2.854535 4.188402 4.988020 4.773415 3.715732 10 C 2.478585 3.746208 4.829643 5.055161 4.292147 11 C 1.517808 2.409413 3.691990 4.166104 3.822643 12 O 2.436644 2.890567 4.202944 5.042099 4.905754 13 H 2.475306 2.421068 3.699175 4.726305 4.861506 14 H 2.148709 2.655237 3.984954 4.317950 4.118253 15 O 2.961219 4.252196 5.156115 5.521916 4.690447 16 H 3.059565 4.136869 5.121150 5.726166 5.102595 17 H 3.426731 4.552025 5.753019 5.995743 5.284186 18 O 3.555942 4.642395 5.527573 5.179816 4.280889 19 C 4.643948 5.684900 6.350588 5.711974 4.690791 20 H 4.540083 5.497765 5.929216 5.093211 4.026333 21 H 5.303293 6.478567 7.132738 6.517247 5.363816 22 H 5.321443 6.208788 6.934594 6.284343 5.423394 23 H 3.765957 5.157614 5.867183 5.611043 4.412021 24 H 2.755990 3.252363 2.674378 2.092315 1.101554 25 H 3.443815 3.792876 3.287258 2.033957 1.092767 26 C 3.667301 2.382316 1.502284 2.376359 3.682522 27 C 4.667663 3.445972 2.519072 3.478820 4.709514 28 C 5.935647 4.618367 3.811208 4.647499 5.972137 29 C 6.347843 4.951167 4.309485 4.956258 6.362730 30 C 5.645852 4.269826 3.796937 4.245080 5.637243 31 C 4.314419 2.987115 2.519917 2.945212 4.298838 32 H 4.042989 2.881068 2.713669 2.799524 3.997092 33 H 6.343403 5.007428 4.678726 4.968945 6.320470 34 O 7.669469 6.258815 5.669857 6.264111 7.682630 35 C 8.592686 7.201940 6.532853 7.223348 8.619897 36 H 8.468676 7.093780 6.535824 7.411509 8.759281 37 H 8.729408 7.392542 6.536402 7.132915 8.507519 38 H 9.552883 8.145312 7.524150 8.162039 9.575098 39 H 6.761861 5.498898 4.668382 5.541094 6.809737 40 H 4.702503 3.693725 2.726014 3.746476 4.763483 41 H 2.583275 2.059644 1.105078 2.059371 2.613105 42 H 1.101255 2.076457 2.614210 3.163766 2.714847 6 7 8 9 10 6 C 0.000000 7 H 1.098013 0.000000 8 O 1.425266 2.085552 0.000000 9 C 2.377764 2.661855 1.421721 0.000000 10 C 2.882763 3.234621 2.480905 1.540502 0.000000 11 C 2.494956 2.718433 2.905672 2.545944 1.537787 12 O 3.768111 4.068989 4.175477 3.757743 2.382791 13 H 3.930188 4.203126 4.616298 4.435212 3.207151 14 H 2.744537 2.507334 3.316624 2.864659 2.170619 15 O 3.563063 4.234244 2.983023 2.386965 1.417923 16 H 4.022073 4.673930 3.728676 3.201278 1.916023 17 H 3.809652 3.936049 3.381645 2.145468 1.099535 18 O 2.899068 2.607589 2.346684 1.405303 2.361202 19 C 3.607460 3.231534 2.888070 2.369496 3.673777 20 H 3.241129 2.890030 2.618957 2.682743 4.118078 21 H 4.326595 4.152872 3.306167 2.655211 3.979905 22 H 4.337177 3.725585 3.854175 3.277390 4.376538 23 H 3.268531 3.656713 1.996155 1.097789 2.166252 24 H 2.161943 3.062878 2.627418 3.971526 4.464092 25 H 2.186609 2.477497 2.774352 4.100147 4.972724 26 C 4.179530 4.339412 5.528223 6.359188 6.103003 27 C 5.331825 5.635511 6.591398 7.450967 7.080274 28 C 6.589486 6.765571 7.900799 8.723187 8.315857 29 C 6.883075 6.834676 8.274526 9.029177 8.674624 30 C 6.025861 5.800416 7.448577 8.144401 7.890947 31 C 4.641487 4.459234 6.063390 6.785907 6.595655 32 H 4.150300 3.744013 5.564798 6.209060 6.141825 33 H 6.622248 6.233658 8.044022 8.667312 8.458012 34 O 8.198216 8.082779 9.601263 10.327218 9.950601 35 C 9.213885 9.215357 10.581837 11.344768 10.900480 36 H 9.255055 9.327914 10.588362 11.280148 10.700643 37 H 9.264776 9.345005 10.599159 11.473697 11.118078 38 H 10.146909 10.078081 11.534199 12.270950 11.829101 39 H 7.479583 7.738526 8.738349 9.577358 9.115537 40 H 5.442912 5.941715 6.560182 7.456384 7.048941 41 H 3.182029 3.870638 4.207175 5.163412 4.942267 42 H 2.146308 3.055510 2.617405 3.158743 2.700574 11 12 13 14 15 11 C 0.000000 12 O 1.426125 0.000000 13 H 1.938749 0.971929 0.000000 14 H 1.099071 2.085431 2.416477 0.000000 15 O 2.423634 2.704821 3.507842 3.362398 0.000000 16 H 2.405926 2.145038 2.922072 3.402044 0.973720 17 H 2.164427 2.713737 3.626672 2.428625 2.081221 18 O 3.029141 4.312026 4.945022 2.808820 3.568723 19 C 4.380167 5.707535 6.303017 4.128220 4.706821 20 H 4.637118 6.037728 6.520233 4.444205 5.052223 21 H 4.985738 6.226889 6.919725 4.889951 4.787414 22 H 4.927868 6.219793 6.782665 4.448820 5.545547 23 H 3.473187 4.513760 5.269986 3.891216 2.507695 24 H 4.161086 5.079664 5.062608 4.698990 4.520773 25 H 4.660248 5.855205 5.859275 4.815116 5.458033 26 C 4.788969 5.079438 4.361854 4.895640 6.488799 27 C 5.787421 5.830388 5.029777 6.031986 7.254375 28 C 6.943913 6.899325 6.025184 7.070571 8.550588 29 C 7.232506 7.278675 6.402606 7.144447 9.117078 30 C 6.453602 6.686584 5.886442 6.204210 8.517276 31 C 5.209947 5.593197 4.877953 5.012888 7.230648 32 H 4.811644 5.398657 4.810426 4.435624 6.954368 33 H 7.021184 7.302361 6.533296 6.617286 9.210975 34 O 8.479971 8.466840 7.565390 8.324668 10.423114 35 C 9.444529 9.304767 8.372131 9.401011 11.232754 36 H 9.241671 8.942717 7.986882 9.268007 10.946106 37 H 9.721317 9.652377 8.745404 9.755202 11.376595 38 H 10.350762 10.207309 9.269749 10.237616 12.216435 39 H 7.774153 7.614308 6.725424 7.982314 9.227006 40 H 5.881373 5.837946 5.089984 6.312554 7.009860 41 H 3.981910 4.327657 3.869650 4.531388 4.957647 42 H 2.140659 2.656551 2.734792 3.052209 2.611611 16 17 18 19 20 16 H 0.000000 17 H 2.410526 0.000000 18 O 4.259982 2.457785 0.000000 19 C 5.505453 3.775626 1.422072 0.000000 20 H 5.863623 4.468274 2.091738 1.096192 0.000000 21 H 5.665230 4.000108 2.085724 1.100127 1.785261 22 H 6.271016 4.289116 2.025999 1.092271 1.788192 23 H 3.454812 2.576635 2.072926 2.589989 2.960632 24 H 4.920906 5.533518 4.826346 5.262043 4.628621 25 H 5.983358 5.898961 4.468087 4.542955 3.682391 26 C 6.331299 6.931339 6.743615 7.564010 7.137507 27 C 6.985094 7.934688 7.972722 8.831267 8.397787 28 C 8.228962 9.106890 9.141721 9.992596 9.558938 29 C 8.831253 9.376622 9.237806 10.037592 9.616216 30 C 8.321187 8.537431 8.190700 8.932632 8.527356 31 C 7.107259 7.293977 6.886215 7.636341 7.226944 32 H 6.928843 6.770649 6.128807 6.808577 6.418471 33 H 9.039597 9.018315 8.547472 9.226945 8.842409 34 O 10.104549 10.604115 10.466854 11.251057 10.834932 35 C 10.851772 11.589733 11.600349 12.423906 11.996596 36 H 10.482592 11.366657 11.608678 12.530957 12.171931 37 H 11.041667 11.884540 11.806297 12.568628 12.064105 38 H 11.829972 12.478307 12.453643 13.257911 12.836432 39 H 8.851421 9.922765 10.079995 10.952816 10.514834 40 H 6.714775 7.961842 8.154958 9.034013 8.601300 41 H 4.881693 5.943001 5.946920 6.786096 6.364639 42 H 2.650791 3.742027 4.182455 5.226893 5.099700 21 22 23 24 25 21 H 0.000000 22 H 1.787313 0.000000 23 H 2.397819 3.581373 0.000000 24 H 5.764089 6.120038 4.475981 0.000000 25 H 5.208529 5.221997 4.698244 1.782966 0.000000 26 C 8.427930 8.020003 7.293438 4.043326 4.410221 27 C 9.643112 9.343742 8.321113 4.812130 5.457400 28 C 10.857758 10.419883 9.633527 6.149089 6.630407 29 C 10.985525 10.325156 10.014505 6.758346 6.908625 30 C 9.926995 9.132672 9.172578 6.229990 6.106569 31 C 8.605121 7.909006 7.802890 4.931591 4.829760 32 H 7.822213 6.990192 7.256098 4.821116 4.413582 33 H 10.266410 9.302866 9.724231 7.024184 6.683322 34 O 12.227399 11.471607 11.330393 8.099756 8.172788 35 C 13.364101 12.709400 12.310062 8.896360 9.154506 36 H 13.438544 12.854919 12.228201 8.963962 9.404186 37 H 13.479087 12.916190 12.395305 8.697949 8.992782 38 H 14.226284 13.483510 13.258622 9.902910 10.065757 39 H 11.783645 11.421660 10.446039 6.859175 7.483721 40 H 9.754742 9.652042 8.230213 4.614862 5.578215 41 H 7.443456 7.494596 5.904087 2.432130 3.594391 42 H 5.717105 6.035002 3.829525 2.538846 3.748432 26 27 28 29 30 26 C 0.000000 27 C 1.392224 0.000000 28 C 2.432310 1.398496 0.000000 29 C 2.807223 2.414498 1.398675 0.000000 30 C 2.423403 2.781200 2.425045 1.405298 0.000000 31 C 1.403584 2.406885 2.795519 2.419328 1.385915 32 H 2.153655 3.388671 3.880794 3.404296 2.146290 33 H 3.415599 3.866508 3.398100 2.146001 1.085522 34 O 4.168138 3.696202 2.447393 1.364078 2.342989 35 C 5.056086 4.231493 2.834591 2.389096 3.649603 36 H 5.116999 4.164150 2.826088 2.720604 4.027301 37 H 5.115529 4.163605 2.826258 2.719737 4.025184 38 H 6.030680 5.291360 3.901284 3.264467 4.355236 39 H 3.405733 2.149967 1.083808 2.167908 3.416074 40 H 2.150313 1.087676 2.147672 3.395445 3.868861 41 H 2.163515 2.623830 4.020811 4.823864 4.586219 42 H 3.995249 4.735787 6.081057 6.714883 6.210947 31 32 33 34 35 31 C 0.000000 32 H 1.085285 0.000000 33 H 2.160380 2.495713 0.000000 34 O 3.624450 4.488451 2.525565 0.000000 35 C 4.806516 5.760890 3.942553 1.418727 0.000000 36 H 5.046521 6.040705 4.448635 2.089145 1.098099 37 H 5.044354 6.037294 4.445729 2.089037 1.098056 38 H 5.625345 6.501277 4.406839 2.013257 1.091490 39 H 3.879183 4.964424 4.301977 2.743100 2.550025 40 H 3.395814 4.290573 4.954114 4.586342 4.884535 41 H 3.440448 3.786161 5.556121 6.178913 6.847790 42 H 4.917393 4.835970 7.021066 8.059257 8.840839 36 37 38 39 40 36 H 0.000000 37 H 1.789554 0.000000 38 H 1.785598 1.785632 0.000000 39 H 2.345688 2.346701 3.633993 0.000000 40 H 4.683924 4.683381 5.973257 2.458790 0.000000 41 H 6.751712 6.743757 7.895106 4.680709 2.364473 42 H 8.642906 8.892573 9.853398 6.778926 4.514660 41 42 41 H 0.000000 42 H 2.354869 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 -1.421306 0.556261 0.290132 2 8 0 -0.044640 0.547977 -0.088064 3 6 0 0.738785 -0.173764 0.863835 4 8 0 0.293408 -1.513734 0.973068 5 6 0 -1.065451 -1.619118 1.403851 6 6 0 -1.948841 -0.872398 0.410023 7 1 0 -1.883327 -1.366405 -0.568393 8 8 0 -3.296029 -0.844923 0.874471 9 6 0 -4.174973 -0.140521 0.006966 10 6 0 -3.709147 1.291752 -0.316682 11 6 0 -2.230768 1.324348 -0.738729 12 8 0 -1.844719 2.696039 -0.795826 13 1 0 -0.872906 2.706501 -0.806621 14 1 0 -2.115868 0.847468 -1.722263 15 8 0 -3.900553 2.076091 0.848943 16 1 0 -3.369793 2.879006 0.701458 17 1 0 -4.329588 1.662721 -1.145182 18 8 0 -4.340722 -0.793702 -1.226224 19 6 0 -4.990989 -2.054477 -1.126788 20 1 0 -4.414381 -2.760496 -0.517939 21 1 0 -5.993842 -1.945861 -0.687733 22 1 0 -5.083892 -2.439533 -2.144706 23 1 0 -5.120196 -0.096357 0.563511 24 1 0 -1.192256 -1.189610 2.410262 25 1 0 -1.300392 -2.685494 1.446101 26 6 0 2.171279 -0.170201 0.411283 27 6 0 3.160869 0.445879 1.172495 28 6 0 4.495364 0.459851 0.754499 29 6 0 4.842531 -0.157270 -0.451705 30 6 0 3.849969 -0.781874 -1.226013 31 6 0 2.532105 -0.786383 -0.797094 32 1 0 1.767105 -1.271509 -1.394817 33 1 0 4.143287 -1.255341 -2.157759 34 8 0 6.106445 -0.208904 -0.962159 35 6 0 7.154484 0.400864 -0.225556 36 1 0 6.987722 1.479306 -0.103192 37 1 0 7.273431 -0.059745 0.764100 38 1 0 8.062874 0.240722 -0.809108 39 1 0 5.242231 0.946924 1.370606 40 1 0 2.898027 0.926444 2.112181 41 1 0 0.627865 0.321492 1.845475 42 1 0 -1.535103 1.051305 1.267243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7192452 0.1153654 0.1097462 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 1915.8404858971 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-13362/537418/Gau-20642.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000207 -0.000011 0.000002 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) = -1110.14334043 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 -0.000005326 0.000006570 -0.000010355 2 8 0.000012590 0.000003034 0.000010298 3 6 -0.000032844 -0.000034474 0.000009833 4 8 0.000017581 0.000033594 -0.000022370 5 6 0.000005292 -0.000004027 0.000020423 6 6 -0.000006251 -0.000003672 0.000022036 7 1 -0.000000972 0.000001219 -0.000003837 8 8 0.000002495 -0.000000879 -0.000014727 9 6 -0.000012845 0.000007223 -0.000002359 10 6 0.000001753 0.000014988 -0.000002140 11 6 0.000008456 -0.000016697 0.000010216 12 8 -0.000001449 0.000009512 0.000005768 13 1 0.000000331 -0.000001800 -0.000006955 14 1 -0.000003045 0.000001693 0.000001112 15 8 0.000011270 -0.000005890 -0.000008145 16 1 -0.000008009 -0.000000087 -0.000001141 17 1 -0.000000872 -0.000008069 0.000005329 18 8 0.000010645 -0.000006980 0.000001079 19 6 -0.000004857 0.000001321 0.000002297 20 1 0.000000796 0.000000786 0.000000997 21 1 0.000001940 -0.000001003 -0.000000873 22 1 -0.000001523 0.000000410 -0.000000733 23 1 0.000001038 0.000001298 -0.000001098 24 1 -0.000003402 -0.000001047 -0.000003152 25 1 -0.000000273 0.000002197 -0.000002111 26 6 0.000002433 0.000000768 -0.000004646 27 6 -0.000001604 0.000004882 -0.000004325 28 6 -0.000001953 0.000002114 0.000008310 29 6 0.000003833 -0.000001454 -0.000008136 30 6 -0.000000498 -0.000000714 0.000000161 31 6 0.000001179 -0.000003407 0.000000345 32 1 -0.000000693 0.000000480 0.000000542 33 1 0.000000054 -0.000000044 -0.000000072 34 8 -0.000002454 -0.000002230 0.000002360 35 6 0.000001083 0.000002373 0.000002321 36 1 0.000000362 -0.000001746 -0.000000616 37 1 0.000001097 -0.000001245 -0.000002039 38 1 0.000000248 -0.000000269 -0.000000333 39 1 0.000000775 -0.000000591 -0.000001296 40 1 0.000000059 -0.000001646 0.000000172 41 1 0.000001831 0.000003940 -0.000002267 42 1 0.000001730 -0.000000432 0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034474 RMS 0.000007990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032463 RMS 0.000003514 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 6 7 8 9 10 11 12 13 DE= -8.64D-08 DEPred=-5.69D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 3.51D-03 DXMaxT set to 1.27D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.00510 0.00533 0.00738 0.00935 Eigenvalues --- 0.01052 0.01367 0.01459 0.01487 0.01503 Eigenvalues --- 0.01795 0.02013 0.02100 0.02640 0.02712 Eigenvalues --- 0.02739 0.02797 0.02814 0.02828 0.02837 Eigenvalues --- 0.02843 0.02852 0.03192 0.04006 0.04273 Eigenvalues --- 0.04857 0.05059 0.05239 0.05508 0.05609 Eigenvalues --- 0.05979 0.06126 0.06370 0.06532 0.06786 Eigenvalues --- 0.06957 0.07178 0.07254 0.07563 0.09073 Eigenvalues --- 0.09897 0.10051 0.10123 0.10475 0.10594 Eigenvalues --- 0.10663 0.11009 0.11342 0.12159 0.14239 Eigenvalues --- 0.15166 0.15878 0.15954 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16033 Eigenvalues --- 0.16073 0.16167 0.16482 0.18108 0.18457 Eigenvalues --- 0.19071 0.20150 0.20491 0.21315 0.22009 Eigenvalues --- 0.22879 0.23291 0.23885 0.24867 0.24959 Eigenvalues --- 0.25079 0.25391 0.26992 0.27644 0.28385 Eigenvalues --- 0.29521 0.30290 0.30983 0.31477 0.31664 Eigenvalues --- 0.31730 0.31766 0.31789 0.31823 0.31949 Eigenvalues --- 0.31976 0.32009 0.32029 0.32048 0.32063 Eigenvalues --- 0.32481 0.33228 0.33240 0.33283 0.33354 Eigenvalues --- 0.33444 0.37234 0.37829 0.38126 0.40093 Eigenvalues --- 0.41952 0.42718 0.43121 0.43200 0.44183 Eigenvalues --- 0.46380 0.49908 0.50259 0.50378 0.55138 Eigenvalues --- 0.56177 0.56316 0.57122 0.58860 0.59522 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.40698209D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20023 -0.07632 -0.17339 0.03712 0.01749 RFO-DIIS coefs: -0.00482 -0.00031 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00017468 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69795 0.00001 0.00003 0.00000 0.00003 2.69798 R2 2.88685 -0.00000 -0.00000 -0.00001 -0.00001 2.88684 R3 2.86824 -0.00001 0.00002 -0.00004 -0.00002 2.86822 R4 2.08107 0.00000 -0.00001 0.00001 0.00000 2.08107 R5 2.69958 -0.00001 -0.00011 0.00002 -0.00008 2.69950 R6 2.67636 0.00003 0.00003 0.00008 0.00010 2.67646 R7 2.83891 -0.00001 0.00001 -0.00002 -0.00001 2.83890 R8 2.08830 -0.00000 0.00002 -0.00002 0.00000 2.08830 R9 2.70117 -0.00002 -0.00003 -0.00002 -0.00005 2.70112 R10 2.88186 0.00000 0.00004 -0.00002 0.00002 2.88188 R11 2.08163 0.00000 -0.00000 0.00001 0.00000 2.08164 R12 2.06503 0.00000 0.00000 0.00000 0.00001 2.06504 R13 2.07494 -0.00000 0.00002 -0.00001 0.00001 2.07495 R14 2.69336 0.00001 -0.00011 0.00010 -0.00001 2.69335 R15 2.68666 -0.00000 0.00001 0.00000 0.00001 2.68667 R16 2.91113 -0.00000 -0.00000 -0.00001 -0.00001 2.91111 R17 2.65564 -0.00001 -0.00000 -0.00002 -0.00002 2.65562 R18 2.07452 0.00000 -0.00000 0.00000 0.00000 2.07452 R19 2.90600 0.00001 -0.00001 0.00004 0.00003 2.90602 R20 2.67949 0.00001 0.00001 0.00002 0.00003 2.67951 R21 2.07782 -0.00000 -0.00000 -0.00000 -0.00001 2.07781 R22 2.69499 -0.00001 -0.00001 -0.00002 -0.00003 2.69496 R23 2.07694 0.00000 -0.00000 0.00001 0.00001 2.07695 R24 1.83668 -0.00001 0.00000 -0.00001 -0.00001 1.83667 R25 1.84006 0.00000 -0.00001 0.00001 0.00000 1.84007 R26 2.68733 -0.00000 -0.00001 0.00000 -0.00000 2.68732 R27 2.07150 0.00000 -0.00000 0.00000 0.00000 2.07151 R28 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 R29 2.06409 0.00000 -0.00000 0.00000 0.00000 2.06409 R30 2.63092 -0.00000 -0.00002 0.00001 -0.00001 2.63091 R31 2.65239 -0.00000 0.00001 -0.00000 0.00000 2.65239 R32 2.64277 0.00000 0.00001 0.00000 0.00001 2.64279 R33 2.05541 0.00000 -0.00000 0.00000 0.00000 2.05541 R34 2.64311 -0.00001 -0.00002 0.00000 -0.00002 2.64309 R35 2.04810 0.00000 -0.00000 0.00000 0.00000 2.04810 R36 2.65563 -0.00000 0.00001 -0.00001 0.00000 2.65563 R37 2.57773 0.00000 0.00001 0.00000 0.00001 2.57774 R38 2.61900 -0.00000 -0.00001 0.00001 -0.00001 2.61899 R39 2.05134 0.00000 -0.00000 0.00000 0.00000 2.05134 R40 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R41 2.68101 0.00000 -0.00000 0.00000 -0.00000 2.68100 R42 2.07511 0.00000 -0.00000 0.00000 0.00000 2.07511 R43 2.07503 0.00000 -0.00000 0.00000 0.00000 2.07503 R44 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A1 1.92660 0.00000 -0.00003 -0.00000 -0.00004 1.92656 A2 1.91518 -0.00000 0.00002 -0.00001 0.00002 1.91520 A3 1.91483 -0.00000 -0.00004 0.00003 -0.00001 1.91482 A4 1.92015 0.00000 -0.00002 0.00002 -0.00000 1.92015 A5 1.89134 -0.00000 0.00006 -0.00003 0.00003 1.89137 A6 1.89531 0.00000 0.00001 -0.00000 0.00001 1.89532 A7 1.93395 -0.00000 -0.00000 -0.00002 -0.00002 1.93392 A8 1.93579 0.00000 -0.00000 0.00000 -0.00000 1.93579 A9 1.89758 0.00000 0.00004 0.00000 0.00004 1.89762 A10 1.88645 0.00000 0.00007 -0.00004 0.00003 1.88648 A11 1.90217 -0.00000 -0.00004 0.00003 -0.00002 1.90215 A12 1.90069 -0.00000 -0.00001 -0.00004 -0.00005 1.90064 A13 1.94147 0.00000 -0.00005 0.00005 -0.00000 1.94147 A14 1.97355 -0.00000 -0.00003 -0.00000 -0.00004 1.97351 A15 1.89461 0.00000 0.00003 -0.00002 0.00002 1.89462 A16 1.93481 0.00000 0.00000 0.00002 0.00002 1.93484 A17 1.86292 -0.00000 0.00001 0.00002 0.00003 1.86295 A18 1.91537 -0.00001 0.00004 -0.00007 -0.00003 1.91534 A19 1.95895 -0.00000 -0.00008 0.00004 -0.00004 1.95891 A20 1.89697 0.00000 -0.00000 0.00001 0.00000 1.89697 A21 1.88497 0.00000 0.00003 -0.00002 0.00001 1.88498 A22 1.90733 0.00000 -0.00010 0.00010 -0.00000 1.90733 A23 1.91129 -0.00000 0.00006 -0.00004 0.00002 1.91131 A24 1.90270 0.00000 -0.00008 0.00008 -0.00001 1.90269 A25 1.92262 -0.00000 0.00003 -0.00005 -0.00002 1.92260 A26 1.93418 -0.00000 0.00006 -0.00006 -0.00000 1.93418 A27 1.97694 -0.00000 0.00002 -0.00003 -0.00001 1.97693 A28 1.98439 -0.00000 -0.00001 -0.00004 -0.00004 1.98435 A29 1.95852 -0.00000 -0.00002 0.00001 -0.00001 1.95851 A30 1.81615 0.00000 0.00001 -0.00001 0.00000 1.81615 A31 1.85818 0.00000 -0.00001 0.00002 0.00001 1.85819 A32 1.90654 0.00000 0.00004 -0.00001 0.00002 1.90656 A33 1.94123 -0.00000 -0.00000 0.00002 0.00001 1.94125 A34 1.94773 0.00000 0.00002 -0.00001 0.00002 1.94775 A35 1.87630 -0.00000 0.00001 -0.00003 -0.00002 1.87627 A36 1.87691 0.00000 0.00000 0.00005 0.00005 1.87696 A37 1.92161 0.00000 -0.00002 0.00004 0.00002 1.92163 A38 1.90554 -0.00000 0.00000 -0.00004 -0.00004 1.90550 A39 1.93545 -0.00000 -0.00001 -0.00001 -0.00002 1.93543 A40 1.89225 0.00000 -0.00004 0.00002 -0.00002 1.89223 A41 1.94928 0.00000 0.00002 0.00004 0.00006 1.94934 A42 1.90845 -0.00000 -0.00001 0.00000 -0.00000 1.90845 A43 1.86671 -0.00000 0.00001 -0.00001 -0.00000 1.86671 A44 1.91443 -0.00000 -0.00001 -0.00000 -0.00001 1.91442 A45 1.93179 -0.00000 0.00002 -0.00005 -0.00002 1.93177 A46 1.85612 0.00000 0.00003 -0.00002 0.00002 1.85613 A47 1.83178 -0.00000 0.00001 -0.00004 -0.00003 1.83175 A48 1.98739 0.00000 -0.00000 0.00001 0.00000 1.98740 A49 1.94908 -0.00000 0.00001 -0.00001 0.00000 1.94908 A50 1.93607 -0.00000 0.00001 -0.00001 -0.00000 1.93607 A51 1.86113 0.00000 -0.00001 0.00001 0.00001 1.86114 A52 1.89803 -0.00000 -0.00000 -0.00001 -0.00001 1.89801 A53 1.91272 0.00000 -0.00000 0.00001 0.00000 1.91273 A54 1.90625 0.00000 -0.00001 0.00001 0.00000 1.90626 A55 2.11078 0.00000 -0.00001 0.00001 0.00000 2.11078 A56 2.09837 0.00000 0.00001 -0.00001 0.00000 2.09837 A57 2.07402 -0.00000 0.00000 -0.00001 -0.00000 2.07402 A58 2.11679 0.00000 -0.00000 0.00000 0.00000 2.11679 A59 2.08991 0.00000 0.00001 -0.00000 0.00001 2.08993 A60 2.07648 -0.00000 -0.00001 -0.00000 -0.00001 2.07646 A61 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A62 2.08536 -0.00000 -0.00001 0.00000 -0.00001 2.08535 A63 2.11470 0.00000 0.00001 0.00000 0.00001 2.11471 A64 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A65 2.17658 0.00000 0.00001 -0.00001 0.00000 2.17658 A66 2.01687 -0.00000 -0.00001 0.00000 -0.00001 2.01686 A67 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A68 2.06684 0.00000 -0.00001 0.00001 0.00000 2.06684 A69 2.11901 -0.00000 0.00000 -0.00000 0.00000 2.11901 A70 2.10536 0.00000 -0.00000 0.00001 0.00000 2.10536 A71 2.08195 0.00000 -0.00000 0.00001 0.00000 2.08195 A72 2.09587 -0.00000 0.00001 -0.00001 -0.00000 2.09587 A73 2.06453 0.00000 -0.00001 0.00000 -0.00000 2.06453 A74 1.94741 0.00000 0.00000 0.00000 0.00000 1.94742 A75 1.94730 -0.00000 0.00000 -0.00001 -0.00000 1.94730 A76 1.84850 -0.00000 0.00000 -0.00000 0.00000 1.84851 A77 1.90497 -0.00000 0.00000 -0.00001 -0.00001 1.90496 A78 1.90716 0.00000 -0.00000 0.00000 -0.00000 1.90716 A79 1.90727 0.00000 -0.00001 0.00001 0.00001 1.90728 D1 -1.01926 -0.00000 -0.00005 -0.00003 -0.00008 -1.01934 D2 -3.13836 -0.00000 -0.00002 -0.00005 -0.00006 -3.13842 D3 1.06385 -0.00000 -0.00002 -0.00006 -0.00007 1.06378 D4 0.98021 0.00000 -0.00008 0.00009 0.00001 0.98022 D5 -1.08742 -0.00000 0.00005 -0.00004 0.00002 -1.08741 D6 3.07407 -0.00000 0.00001 0.00000 0.00001 3.07408 D7 3.09635 0.00000 -0.00009 0.00009 0.00001 3.09636 D8 1.02872 -0.00000 0.00005 -0.00004 0.00001 1.02873 D9 -1.09297 -0.00000 0.00000 -0.00000 0.00000 -1.09297 D10 -1.11708 0.00000 -0.00005 0.00008 0.00003 -1.11705 D11 3.09847 -0.00000 0.00009 -0.00005 0.00004 3.09850 D12 0.97678 -0.00000 0.00004 -0.00001 0.00003 0.97680 D13 3.12319 0.00000 -0.00003 -0.00003 -0.00006 3.12313 D14 -1.10761 0.00000 -0.00003 -0.00001 -0.00004 -1.10765 D15 1.03656 0.00000 0.00001 -0.00005 -0.00003 1.03653 D16 1.00023 -0.00000 0.00001 -0.00003 -0.00002 1.00021 D17 3.05261 -0.00000 0.00001 -0.00001 -0.00000 3.05261 D18 -1.08640 -0.00000 0.00005 -0.00005 0.00000 -1.08640 D19 -1.06707 -0.00000 -0.00006 -0.00001 -0.00006 -1.06713 D20 0.98531 -0.00000 -0.00006 0.00001 -0.00004 0.98527 D21 3.12948 -0.00000 -0.00002 -0.00002 -0.00004 3.12945 D22 1.03610 -0.00000 0.00013 -0.00004 0.00010 1.03620 D23 3.12733 -0.00000 0.00010 -0.00000 0.00010 3.12743 D24 -1.04633 0.00000 0.00011 0.00003 0.00014 -1.04619 D25 -1.05593 -0.00000 -0.00007 0.00003 -0.00003 -1.05596 D26 3.13877 -0.00000 -0.00008 0.00001 -0.00007 3.13870 D27 1.01793 -0.00000 0.00001 -0.00004 -0.00003 1.01790 D28 2.03753 0.00000 0.00020 -0.00002 0.00018 2.03772 D29 -1.09820 0.00000 0.00018 -0.00002 0.00016 -1.09804 D30 -2.13363 0.00000 0.00019 0.00000 0.00019 -2.13344 D31 1.01381 0.00000 0.00017 0.00000 0.00017 1.01399 D32 -0.03778 -0.00000 0.00012 0.00000 0.00012 -0.03766 D33 3.10966 -0.00000 0.00010 0.00001 0.00010 3.10976 D34 1.02052 -0.00000 -0.00006 0.00002 -0.00004 1.02048 D35 -1.08450 0.00000 -0.00013 0.00011 -0.00002 -1.08452 D36 3.13561 -0.00000 -0.00013 0.00007 -0.00006 3.13555 D37 -0.95714 -0.00000 0.00009 -0.00008 0.00000 -0.95714 D38 1.11345 0.00000 -0.00006 0.00006 0.00000 1.11345 D39 -3.04386 -0.00000 -0.00002 0.00001 -0.00002 -3.04387 D40 1.15987 -0.00000 0.00013 -0.00011 0.00002 1.15989 D41 -3.05273 0.00000 -0.00001 0.00004 0.00002 -3.05271 D42 -0.92685 -0.00000 0.00002 -0.00002 0.00000 -0.92685 D43 -3.01205 -0.00000 0.00010 -0.00013 -0.00003 -3.01208 D44 -0.94146 0.00000 -0.00005 0.00002 -0.00003 -0.94148 D45 1.18442 -0.00000 -0.00001 -0.00004 -0.00004 1.18438 D46 1.05155 0.00000 -0.00005 0.00009 0.00003 1.05159 D47 3.12221 0.00000 0.00004 0.00001 0.00004 3.12225 D48 -1.05389 0.00000 -0.00001 0.00003 0.00002 -1.05387 D49 -0.94145 -0.00000 0.00008 -0.00013 -0.00005 -0.94150 D50 1.16873 -0.00000 0.00004 -0.00011 -0.00007 1.16867 D51 -3.01383 -0.00000 0.00003 -0.00009 -0.00006 -3.01389 D52 0.84625 0.00000 -0.00000 0.00006 0.00006 0.84631 D53 -1.26253 -0.00000 0.00001 0.00004 0.00004 -1.26248 D54 2.93566 -0.00000 0.00001 0.00004 0.00005 2.93571 D55 -1.31926 0.00000 0.00003 0.00005 0.00009 -1.31918 D56 2.85514 -0.00000 0.00005 0.00003 0.00007 2.85522 D57 0.77014 0.00000 0.00005 0.00003 0.00008 0.77022 D58 2.86609 0.00000 0.00003 0.00003 0.00005 2.86615 D59 0.75732 -0.00000 0.00004 -0.00000 0.00004 0.75736 D60 -1.32769 -0.00000 0.00004 0.00001 0.00005 -1.32764 D61 1.14170 -0.00000 -0.00008 0.00003 -0.00005 1.14166 D62 -2.96004 -0.00000 -0.00011 0.00001 -0.00010 -2.96014 D63 -0.88477 0.00000 -0.00008 0.00002 -0.00006 -0.88483 D64 -0.87136 0.00000 -0.00005 0.00002 -0.00003 -0.87139 D65 -2.97579 -0.00000 -0.00006 -0.00003 -0.00009 -2.97589 D66 1.21153 0.00000 -0.00009 0.00003 -0.00005 1.21147 D67 1.21076 0.00000 -0.00004 -0.00000 -0.00004 1.21072 D68 -0.89368 -0.00000 -0.00005 -0.00005 -0.00010 -0.89378 D69 -2.98955 0.00000 -0.00008 0.00002 -0.00006 -2.98961 D70 -2.94378 -0.00000 -0.00006 -0.00002 -0.00008 -2.94386 D71 1.23497 -0.00000 -0.00007 -0.00007 -0.00014 1.23483 D72 -0.86090 -0.00000 -0.00010 0.00000 -0.00010 -0.86100 D73 2.86228 0.00000 0.00033 0.00007 0.00040 2.86269 D74 0.73714 0.00000 0.00032 0.00007 0.00039 0.73753 D75 -1.37367 0.00001 0.00034 0.00010 0.00044 -1.37323 D76 0.79522 -0.00000 -0.00015 -0.00005 -0.00020 0.79503 D77 2.86290 -0.00000 -0.00017 -0.00001 -0.00019 2.86271 D78 -1.33558 -0.00000 -0.00017 -0.00005 -0.00022 -1.33580 D79 -1.08136 -0.00000 -0.00010 -0.00015 -0.00025 -1.08160 D80 1.03898 -0.00000 -0.00009 -0.00018 -0.00026 1.03872 D81 3.11284 -0.00000 -0.00009 -0.00016 -0.00026 3.11258 D82 -3.13542 -0.00000 -0.00002 -0.00002 -0.00003 -3.13546 D83 0.00753 -0.00000 -0.00001 -0.00003 -0.00004 0.00749 D84 0.00040 -0.00000 0.00000 -0.00002 -0.00002 0.00038 D85 -3.13984 -0.00000 0.00001 -0.00003 -0.00002 -3.13986 D86 3.13559 0.00000 0.00002 0.00002 0.00003 3.13562 D87 -0.00902 0.00000 0.00001 0.00002 0.00003 -0.00899 D88 -0.00028 0.00000 -0.00001 0.00002 0.00001 -0.00026 D89 3.13831 0.00000 -0.00001 0.00002 0.00001 3.13832 D90 -0.00012 0.00000 0.00001 -0.00000 0.00001 -0.00012 D91 -3.14030 0.00000 0.00001 0.00000 0.00001 -3.14029 D92 3.14012 0.00000 0.00000 0.00001 0.00001 3.14013 D93 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D94 -0.00027 0.00000 -0.00002 0.00003 0.00001 -0.00027 D95 -3.14154 0.00000 -0.00002 0.00002 -0.00000 -3.14155 D96 3.13988 0.00000 -0.00001 0.00002 0.00001 3.13988 D97 -0.00139 0.00000 -0.00002 0.00001 -0.00001 -0.00140 D98 0.00039 -0.00000 0.00001 -0.00003 -0.00001 0.00038 D99 -3.14025 -0.00000 0.00002 -0.00002 0.00000 -3.14025 D100 -3.14150 -0.00000 0.00002 -0.00002 -0.00000 -3.14150 D101 0.00104 0.00000 0.00002 -0.00001 0.00001 0.00106 D102 0.00238 0.00000 0.00006 0.00004 0.00010 0.00247 D103 -3.13890 0.00000 0.00006 0.00003 0.00008 -3.13882 D104 -0.00012 0.00000 -0.00000 0.00000 0.00000 -0.00011 D105 -3.13867 0.00000 -0.00000 0.00000 0.00000 -3.13867 D106 3.14050 -0.00000 -0.00001 -0.00001 -0.00001 3.14049 D107 0.00194 -0.00000 -0.00001 -0.00001 -0.00001 0.00193 D108 -1.06898 -0.00000 -0.00002 -0.00005 -0.00008 -1.06906 D109 1.06708 -0.00000 -0.00002 -0.00007 -0.00008 1.06699 D110 3.14068 -0.00000 -0.00002 -0.00006 -0.00008 3.14060 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001003 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.180372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4277 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5277 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5178 -DE/DX = 0.0 ! ! R4 R(1,42) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4286 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4163 -DE/DX = 0.0 ! ! R7 R(3,26) 1.5023 -DE/DX = 0.0 ! ! R8 R(3,41) 1.1051 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4294 -DE/DX = 0.0 ! ! R10 R(5,6) 1.525 -DE/DX = 0.0 ! ! R11 R(5,24) 1.1016 -DE/DX = 0.0 ! ! R12 R(5,25) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,7) 1.098 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4253 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4217 -DE/DX = 0.0 ! ! R16 R(9,10) 1.5405 -DE/DX = 0.0 ! ! R17 R(9,18) 1.4053 -DE/DX = 0.0 ! ! R18 R(9,23) 1.0978 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5378 -DE/DX = 0.0 ! ! R20 R(10,15) 1.4179 -DE/DX = 0.0 ! ! R21 R(10,17) 1.0995 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4261 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0991 -DE/DX = 0.0 ! ! R24 R(12,13) 0.9719 -DE/DX = 0.0 ! ! R25 R(15,16) 0.9737 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4221 -DE/DX = 0.0 ! ! R27 R(19,20) 1.0962 -DE/DX = 0.0 ! ! R28 R(19,21) 1.1001 -DE/DX = 0.0 ! ! R29 R(19,22) 1.0923 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3922 -DE/DX = 0.0 ! ! R31 R(26,31) 1.4036 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3985 -DE/DX = 0.0 ! ! R33 R(27,40) 1.0877 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3987 -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) 1.3641 -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) 1.4187 -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) 110.386 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.7319 -DE/DX = 0.0 ! ! A3 A(2,1,42) 109.7116 -DE/DX = 0.0 ! ! A4 A(6,1,11) 110.0165 -DE/DX = 0.0 ! ! A5 A(6,1,42) 108.3656 -DE/DX = 0.0 ! ! A6 A(11,1,42) 108.5935 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.807 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.9125 -DE/DX = 0.0 ! ! A9 A(2,3,26) 108.7234 -DE/DX = 0.0 ! ! A10 A(2,3,41) 108.0856 -DE/DX = 0.0 ! ! A11 A(4,3,26) 108.9862 -DE/DX = 0.0 ! ! A12 A(4,3,41) 108.9016 -DE/DX = 0.0 ! ! A13 A(26,3,41) 111.2379 -DE/DX = 0.0 ! ! A14 A(3,4,5) 113.076 -DE/DX = 0.0 ! ! A15 A(4,5,6) 108.553 -DE/DX = 0.0 ! ! A16 A(4,5,24) 110.8567 -DE/DX = 0.0 ! ! A17 A(4,5,25) 106.7374 -DE/DX = 0.0 ! ! A18 A(6,5,24) 109.7427 -DE/DX = 0.0 ! ! A19 A(6,5,25) 112.2395 -DE/DX = 0.0 ! ! A20 A(24,5,25) 108.6884 -DE/DX = 0.0 ! ! A21 A(1,6,5) 108.0007 -DE/DX = 0.0 ! ! A22 A(1,6,7) 109.282 -DE/DX = 0.0 ! ! A23 A(1,6,8) 109.5088 -DE/DX = 0.0 ! ! A24 A(5,6,7) 109.0166 -DE/DX = 0.0 ! ! A25 A(5,6,8) 110.158 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.8206 -DE/DX = 0.0 ! ! A27 A(6,8,9) 113.2704 -DE/DX = 0.0 ! ! A28 A(8,9,10) 113.697 -DE/DX = 0.0 ! ! A29 A(8,9,18) 112.2147 -DE/DX = 0.0 ! ! A30 A(8,9,23) 104.0576 -DE/DX = 0.0 ! ! A31 A(10,9,18) 106.466 -DE/DX = 0.0 ! ! A32 A(10,9,23) 109.2365 -DE/DX = 0.0 ! ! A33 A(18,9,23) 111.2245 -DE/DX = 0.0 ! ! A34 A(9,10,11) 111.5967 -DE/DX = 0.0 ! ! A35 A(9,10,15) 107.5038 -DE/DX = 0.0 ! ! A36 A(9,10,17) 107.5393 -DE/DX = 0.0 ! ! A37 A(11,10,15) 110.1004 -DE/DX = 0.0 ! ! A38 A(11,10,17) 109.1794 -DE/DX = 0.0 ! ! A39 A(15,10,17) 110.8931 -DE/DX = 0.0 ! ! A40 A(1,11,10) 108.4177 -DE/DX = 0.0 ! ! A41 A(1,11,12) 111.6853 -DE/DX = 0.0 ! ! A42 A(1,11,14) 109.3462 -DE/DX = 0.0 ! ! A43 A(10,11,12) 106.9547 -DE/DX = 0.0 ! ! A44 A(10,11,14) 109.6886 -DE/DX = 0.0 ! ! A45 A(12,11,14) 110.6835 -DE/DX = 0.0 ! ! A46 A(11,12,13) 106.3476 -DE/DX = 0.0 ! ! A47 A(10,15,16) 104.9533 -DE/DX = 0.0 ! ! A48 A(9,18,19) 113.8693 -DE/DX = 0.0 ! ! A49 A(18,19,20) 111.6738 -DE/DX = 0.0 ! ! A50 A(18,19,21) 110.9289 -DE/DX = 0.0 ! ! A51 A(18,19,22) 106.6349 -DE/DX = 0.0 ! ! A52 A(20,19,21) 108.749 -DE/DX = 0.0 ! ! A53 A(20,19,22) 109.5909 -DE/DX = 0.0 ! ! A54 A(21,19,22) 109.2201 -DE/DX = 0.0 ! ! A55 A(3,26,27) 120.9386 -DE/DX = 0.0 ! ! A56 A(3,26,31) 120.2277 -DE/DX = 0.0 ! ! A57 A(27,26,31) 118.8329 -DE/DX = 0.0 ! ! A58 A(26,27,28) 121.2832 -DE/DX = 0.0 ! ! A59 A(26,27,40) 119.7433 -DE/DX = 0.0 ! ! A60 A(28,27,40) 118.9735 -DE/DX = 0.0 ! ! A61 A(27,28,29) 119.354 -DE/DX = 0.0 ! ! A62 A(27,28,39) 119.4826 -DE/DX = 0.0 ! ! A63 A(29,28,39) 121.1634 -DE/DX = 0.0 ! ! A64 A(28,29,30) 119.7333 -DE/DX = 0.0 ! ! A65 A(28,29,34) 124.7087 -DE/DX = 0.0 ! ! A66 A(30,29,34) 115.558 -DE/DX = 0.0 ! ! A67 A(29,30,31) 120.1684 -DE/DX = 0.0 ! ! A68 A(29,30,33) 118.4211 -DE/DX = 0.0 ! ! A69 A(31,30,33) 121.4105 -DE/DX = 0.0 ! ! A70 A(26,31,30) 120.6282 -DE/DX = 0.0 ! ! A71 A(26,31,32) 119.287 -DE/DX = 0.0 ! ! A72 A(30,31,32) 120.0845 -DE/DX = 0.0 ! ! A73 A(29,34,35) 118.2887 -DE/DX = 0.0 ! ! A74 A(34,35,36) 111.5786 -DE/DX = 0.0 ! ! A75 A(34,35,37) 111.5723 -DE/DX = 0.0 ! ! A76 A(34,35,38) 105.9115 -DE/DX = 0.0 ! ! A77 A(36,35,37) 109.1466 -DE/DX = 0.0 ! ! A78 A(36,35,38) 109.2722 -DE/DX = 0.0 ! ! A79 A(37,35,38) 109.2785 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.3995 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -179.8145 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) 60.9542 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 56.1619 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -62.3048 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 176.1313 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 177.408 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 58.9413 -DE/DX = 0.0 ! ! D9 D(11,1,6,8) -62.6226 -DE/DX = 0.0 ! ! D10 D(42,1,6,5) -64.0041 -DE/DX = 0.0 ! ! D11 D(42,1,6,7) 177.5291 -DE/DX = 0.0 ! ! D12 D(42,1,6,8) 55.9653 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 178.9457 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -63.4614 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 59.3905 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 57.309 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 174.9019 -DE/DX = 0.0 ! ! D18 D(6,1,11,14) -62.2462 -DE/DX = 0.0 ! ! D19 D(42,1,11,10) -61.1386 -DE/DX = 0.0 ! ! D20 D(42,1,11,12) 56.4542 -DE/DX = 0.0 ! ! D21 D(42,1,11,14) 179.3061 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 59.3642 -DE/DX = 0.0 ! ! D23 D(1,2,3,26) 179.1829 -DE/DX = 0.0 ! ! D24 D(1,2,3,41) -59.9501 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -60.5001 -DE/DX = 0.0 ! ! D26 D(26,3,4,5) 179.8384 -DE/DX = 0.0 ! ! D27 D(41,3,4,5) 58.3232 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) 116.7422 -DE/DX = 0.0 ! ! D29 D(2,3,26,31) -62.9224 -DE/DX = 0.0 ! ! D30 D(4,3,26,27) -122.2481 -DE/DX = 0.0 ! ! D31 D(4,3,26,31) 58.0873 -DE/DX = 0.0 ! ! D32 D(41,3,26,27) -2.1649 -DE/DX = 0.0 ! ! D33 D(41,3,26,31) 178.1705 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 58.4714 -DE/DX = 0.0 ! ! D35 D(3,4,5,24) -62.1372 -DE/DX = 0.0 ! ! D36 D(3,4,5,25) 179.6574 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -54.8403 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 63.7958 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -174.4002 -DE/DX = 0.0 ! ! D40 D(24,5,6,1) 66.4555 -DE/DX = 0.0 ! ! D41 D(24,5,6,7) -174.9084 -DE/DX = 0.0 ! ! D42 D(24,5,6,8) -53.1045 -DE/DX = 0.0 ! ! D43 D(25,5,6,1) -172.5777 -DE/DX = 0.0 ! ! D44 D(25,5,6,7) -53.9416 -DE/DX = 0.0 ! ! D45 D(25,5,6,8) 67.8624 -DE/DX = 0.0 ! ! D46 D(1,6,8,9) 60.2495 -DE/DX = 0.0 ! ! D47 D(5,6,8,9) 178.8894 -DE/DX = 0.0 ! ! D48 D(7,6,8,9) -60.3833 -DE/DX = 0.0 ! ! D49 D(6,8,9,10) -53.9411 -DE/DX = 0.0 ! ! D50 D(6,8,9,18) 66.9635 -DE/DX = 0.0 ! ! D51 D(6,8,9,23) -172.6798 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 48.4866 -DE/DX = 0.0 ! ! D53 D(8,9,10,15) -72.3374 -DE/DX = 0.0 ! ! D54 D(8,9,10,17) 168.2007 -DE/DX = 0.0 ! ! D55 D(18,9,10,11) -75.5883 -DE/DX = 0.0 ! ! D56 D(18,9,10,15) 163.5877 -DE/DX = 0.0 ! ! D57 D(18,9,10,17) 44.1257 -DE/DX = 0.0 ! ! D58 D(23,9,10,11) 164.2151 -DE/DX = 0.0 ! ! D59 D(23,9,10,15) 43.3911 -DE/DX = 0.0 ! ! D60 D(23,9,10,17) -76.0708 -DE/DX = 0.0 ! ! D61 D(8,9,18,19) 65.4148 -DE/DX = 0.0 ! ! D62 D(10,9,18,19) -169.5978 -DE/DX = 0.0 ! ! D63 D(23,9,18,19) -50.6936 -DE/DX = 0.0 ! ! D64 D(9,10,11,1) -49.925 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -170.5005 -DE/DX = 0.0 ! ! D66 D(9,10,11,14) 69.4153 -DE/DX = 0.0 ! ! D67 D(15,10,11,1) 69.3713 -DE/DX = 0.0 ! ! D68 D(15,10,11,12) -51.2042 -DE/DX = 0.0 ! ! D69 D(15,10,11,14) -171.2883 -DE/DX = 0.0 ! ! D70 D(17,10,11,1) -168.6662 -DE/DX = 0.0 ! ! D71 D(17,10,11,12) 70.7583 -DE/DX = 0.0 ! ! D72 D(17,10,11,14) -49.3258 -DE/DX = 0.0 ! ! D73 D(9,10,15,16) 163.9966 -DE/DX = 0.0 ! ! D74 D(11,10,15,16) 42.2351 -DE/DX = 0.0 ! ! D75 D(17,10,15,16) -78.7056 -DE/DX = 0.0 ! ! D76 D(1,11,12,13) 45.563 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 164.0321 -DE/DX = 0.0 ! ! D78 D(14,11,12,13) -76.5233 -DE/DX = 0.0 ! ! D79 D(9,18,19,20) -61.9573 -DE/DX = 0.0 ! ! D80 D(9,18,19,21) 59.5291 -DE/DX = 0.0 ! ! D81 D(9,18,19,22) 178.3525 -DE/DX = 0.0 ! ! D82 D(3,26,27,28) -179.6465 -DE/DX = 0.0 ! ! D83 D(3,26,27,40) 0.4314 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.0227 -DE/DX = 0.0 ! ! D85 D(31,26,27,40) -179.8995 -DE/DX = 0.0 ! ! D86 D(3,26,31,30) 179.6558 -DE/DX = 0.0 ! ! D87 D(3,26,31,32) -0.5167 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.0158 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 179.8117 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.007 -DE/DX = 0.0 ! ! D91 D(26,27,28,39) -179.9258 -DE/DX = 0.0 ! ! D92 D(40,27,28,29) 179.9157 -DE/DX = 0.0 ! ! D93 D(40,27,28,39) -0.003 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.0158 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.9971 -DE/DX = 0.0 ! ! D96 D(39,28,29,30) 179.9016 -DE/DX = 0.0 ! ! D97 D(39,28,29,34) -0.0797 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.0225 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.9231 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) -179.9945 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.0599 -DE/DX = 0.0 ! ! D102 D(28,29,34,35) 0.1361 -DE/DX = 0.0 ! ! D103 D(30,29,34,35) -179.846 -DE/DX = 0.0 ! ! D104 D(29,30,31,26) -0.0066 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -179.8328 -DE/DX = 0.0 ! ! D106 D(33,30,31,26) 179.9374 -DE/DX = 0.0 ! ! D107 D(33,30,31,32) 0.1113 -DE/DX = 0.0 ! ! D108 D(29,34,35,36) -61.2482 -DE/DX = 0.0 ! ! D109 D(29,34,35,37) 61.1391 -DE/DX = 0.0 ! ! D110 D(29,34,35,38) 179.9475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064494 -0.180442 -0.227450 2 8 0 0.226263 -0.385219 1.176191 3 6 0 1.610097 -0.470788 1.520370 4 8 0 2.295871 0.713524 1.155773 5 6 0 2.243413 0.981969 -0.247210 6 6 0 0.781201 1.095680 -0.665145 7 1 0 0.329727 1.957735 -0.156553 8 8 0 0.684232 1.234543 -2.080312 9 6 0 -0.656387 1.321113 -2.545646 10 6 0 -1.550880 0.157904 -2.076632 11 6 0 -1.412440 -0.088688 -0.565071 12 8 0 -2.095266 -1.307425 -0.278258 13 1 0 -1.794313 -1.589007 0.601961 14 1 0 -1.861361 0.747519 -0.010829 15 8 0 -1.158875 -0.998787 -2.796982 16 1 0 -1.546961 -1.744400 -2.305474 17 1 0 -2.592088 0.427774 -2.304738 18 8 0 -1.288906 2.503995 -2.126616 19 6 0 -0.721169 3.686094 -2.676713 20 1 0 0.324605 3.812103 -2.373209 21 1 0 -0.771140 3.671469 -3.775607 22 1 0 -1.314905 4.522319 -2.300866 23 1 0 -0.561943 1.286713 -3.638823 24 1 0 2.732360 0.177364 -0.819015 25 1 0 2.793747 1.911813 -0.410498 26 6 0 1.726519 -0.665500 3.005426 27 6 0 2.285960 -1.825866 3.533500 28 6 0 2.391230 -2.017813 4.914756 29 6 0 1.925522 -1.024593 5.782466 30 6 0 1.359856 0.149996 5.257848 31 6 0 1.263053 0.324081 3.886322 32 1 0 0.828433 1.232911 3.482617 33 1 0 1.006462 0.907345 5.950591 34 8 0 1.973787 -1.097437 7.143742 35 6 0 2.536879 -2.257439 7.735442 36 1 0 1.975444 -3.161681 7.465336 37 1 0 3.588666 -2.387266 7.448011 38 1 0 2.474474 -2.103443 8.814211 39 1 0 2.832943 -2.931929 5.294124 40 1 0 2.651348 -2.601643 2.864395 41 1 0 2.048620 -1.322436 0.969380 42 1 0 0.498740 -1.028907 -0.779083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427694 0.000000 3 C 2.351183 1.428558 0.000000 4 O 2.773360 2.343274 1.416267 0.000000 5 C 2.469671 2.822085 2.374011 1.429397 0.000000 6 C 1.527656 2.427249 2.813781 2.399169 1.525012 7 H 2.155730 2.697470 3.217008 2.671326 2.150007 8 O 2.412334 3.665812 4.090267 3.652545 2.419732 9 C 2.854535 4.188402 4.988020 4.773415 3.715732 10 C 2.478585 3.746208 4.829643 5.055161 4.292147 11 C 1.517808 2.409413 3.691990 4.166104 3.822643 12 O 2.436644 2.890567 4.202944 5.042099 4.905754 13 H 2.475306 2.421068 3.699175 4.726305 4.861506 14 H 2.148709 2.655237 3.984954 4.317950 4.118253 15 O 2.961219 4.252196 5.156115 5.521916 4.690447 16 H 3.059565 4.136869 5.121150 5.726166 5.102595 17 H 3.426731 4.552025 5.753019 5.995743 5.284186 18 O 3.555942 4.642395 5.527573 5.179816 4.280889 19 C 4.643948 5.684900 6.350588 5.711974 4.690791 20 H 4.540083 5.497765 5.929216 5.093211 4.026333 21 H 5.303293 6.478567 7.132738 6.517247 5.363816 22 H 5.321443 6.208788 6.934594 6.284343 5.423394 23 H 3.765957 5.157614 5.867183 5.611043 4.412021 24 H 2.755990 3.252363 2.674378 2.092315 1.101554 25 H 3.443815 3.792876 3.287258 2.033957 1.092767 26 C 3.667301 2.382316 1.502284 2.376359 3.682522 27 C 4.667663 3.445972 2.519072 3.478820 4.709514 28 C 5.935647 4.618367 3.811208 4.647499 5.972137 29 C 6.347843 4.951167 4.309485 4.956258 6.362730 30 C 5.645852 4.269826 3.796937 4.245080 5.637243 31 C 4.314419 2.987115 2.519917 2.945212 4.298838 32 H 4.042989 2.881068 2.713669 2.799524 3.997092 33 H 6.343403 5.007428 4.678726 4.968945 6.320470 34 O 7.669469 6.258815 5.669857 6.264111 7.682630 35 C 8.592686 7.201940 6.532853 7.223348 8.619897 36 H 8.468676 7.093780 6.535824 7.411509 8.759281 37 H 8.729408 7.392542 6.536402 7.132915 8.507519 38 H 9.552883 8.145312 7.524150 8.162039 9.575098 39 H 6.761861 5.498898 4.668382 5.541094 6.809737 40 H 4.702503 3.693725 2.726014 3.746476 4.763483 41 H 2.583275 2.059644 1.105078 2.059371 2.613105 42 H 1.101255 2.076457 2.614210 3.163766 2.714847 6 7 8 9 10 6 C 0.000000 7 H 1.098013 0.000000 8 O 1.425266 2.085552 0.000000 9 C 2.377764 2.661855 1.421721 0.000000 10 C 2.882763 3.234621 2.480905 1.540502 0.000000 11 C 2.494956 2.718433 2.905672 2.545944 1.537787 12 O 3.768111 4.068989 4.175477 3.757743 2.382791 13 H 3.930188 4.203126 4.616298 4.435212 3.207151 14 H 2.744537 2.507334 3.316624 2.864659 2.170619 15 O 3.563063 4.234244 2.983023 2.386965 1.417923 16 H 4.022073 4.673930 3.728676 3.201278 1.916023 17 H 3.809652 3.936049 3.381645 2.145468 1.099535 18 O 2.899068 2.607589 2.346684 1.405303 2.361202 19 C 3.607460 3.231534 2.888070 2.369496 3.673777 20 H 3.241129 2.890030 2.618957 2.682743 4.118078 21 H 4.326595 4.152872 3.306167 2.655211 3.979905 22 H 4.337177 3.725585 3.854175 3.277390 4.376538 23 H 3.268531 3.656713 1.996155 1.097789 2.166252 24 H 2.161943 3.062878 2.627418 3.971526 4.464092 25 H 2.186609 2.477497 2.774352 4.100147 4.972724 26 C 4.179530 4.339412 5.528223 6.359188 6.103003 27 C 5.331825 5.635511 6.591398 7.450967 7.080274 28 C 6.589486 6.765571 7.900799 8.723187 8.315857 29 C 6.883075 6.834676 8.274526 9.029177 8.674624 30 C 6.025861 5.800416 7.448577 8.144401 7.890947 31 C 4.641487 4.459234 6.063390 6.785907 6.595655 32 H 4.150300 3.744013 5.564798 6.209060 6.141825 33 H 6.622248 6.233658 8.044022 8.667312 8.458012 34 O 8.198216 8.082779 9.601263 10.327218 9.950601 35 C 9.213885 9.215357 10.581837 11.344768 10.900480 36 H 9.255055 9.327914 10.588362 11.280148 10.700643 37 H 9.264776 9.345005 10.599159 11.473697 11.118078 38 H 10.146909 10.078081 11.534199 12.270950 11.829101 39 H 7.479583 7.738526 8.738349 9.577358 9.115537 40 H 5.442912 5.941715 6.560182 7.456384 7.048941 41 H 3.182029 3.870638 4.207175 5.163412 4.942267 42 H 2.146308 3.055510 2.617405 3.158743 2.700574 11 12 13 14 15 11 C 0.000000 12 O 1.426125 0.000000 13 H 1.938749 0.971929 0.000000 14 H 1.099071 2.085431 2.416477 0.000000 15 O 2.423634 2.704821 3.507842 3.362398 0.000000 16 H 2.405926 2.145038 2.922072 3.402044 0.973720 17 H 2.164427 2.713737 3.626672 2.428625 2.081221 18 O 3.029141 4.312026 4.945022 2.808820 3.568723 19 C 4.380167 5.707535 6.303017 4.128220 4.706821 20 H 4.637118 6.037728 6.520233 4.444205 5.052223 21 H 4.985738 6.226889 6.919725 4.889951 4.787414 22 H 4.927868 6.219793 6.782665 4.448820 5.545547 23 H 3.473187 4.513760 5.269986 3.891216 2.507695 24 H 4.161086 5.079664 5.062608 4.698990 4.520773 25 H 4.660248 5.855205 5.859275 4.815116 5.458033 26 C 4.788969 5.079438 4.361854 4.895640 6.488799 27 C 5.787421 5.830388 5.029777 6.031986 7.254375 28 C 6.943913 6.899325 6.025184 7.070571 8.550588 29 C 7.232506 7.278675 6.402606 7.144447 9.117078 30 C 6.453602 6.686584 5.886442 6.204210 8.517276 31 C 5.209947 5.593197 4.877953 5.012888 7.230648 32 H 4.811644 5.398657 4.810426 4.435624 6.954368 33 H 7.021184 7.302361 6.533296 6.617286 9.210975 34 O 8.479971 8.466840 7.565390 8.324668 10.423114 35 C 9.444529 9.304767 8.372131 9.401011 11.232754 36 H 9.241671 8.942717 7.986882 9.268007 10.946106 37 H 9.721317 9.652377 8.745404 9.755202 11.376595 38 H 10.350762 10.207309 9.269749 10.237616 12.216435 39 H 7.774153 7.614308 6.725424 7.982314 9.227006 40 H 5.881373 5.837946 5.089984 6.312554 7.009860 41 H 3.981910 4.327657 3.869650 4.531388 4.957647 42 H 2.140659 2.656551 2.734792 3.052209 2.611611 16 17 18 19 20 16 H 0.000000 17 H 2.410526 0.000000 18 O 4.259982 2.457785 0.000000 19 C 5.505453 3.775626 1.422072 0.000000 20 H 5.863623 4.468274 2.091738 1.096192 0.000000 21 H 5.665230 4.000108 2.085724 1.100127 1.785261 22 H 6.271016 4.289116 2.025999 1.092271 1.788192 23 H 3.454812 2.576635 2.072926 2.589989 2.960632 24 H 4.920906 5.533518 4.826346 5.262043 4.628621 25 H 5.983358 5.898961 4.468087 4.542955 3.682391 26 C 6.331299 6.931339 6.743615 7.564010 7.137507 27 C 6.985094 7.934688 7.972722 8.831267 8.397787 28 C 8.228962 9.106890 9.141721 9.992596 9.558938 29 C 8.831253 9.376622 9.237806 10.037592 9.616216 30 C 8.321187 8.537431 8.190700 8.932632 8.527356 31 C 7.107259 7.293977 6.886215 7.636341 7.226944 32 H 6.928843 6.770649 6.128807 6.808577 6.418471 33 H 9.039597 9.018315 8.547472 9.226945 8.842409 34 O 10.104549 10.604115 10.466854 11.251057 10.834932 35 C 10.851772 11.589733 11.600349 12.423906 11.996596 36 H 10.482592 11.366657 11.608678 12.530957 12.171931 37 H 11.041667 11.884540 11.806297 12.568628 12.064105 38 H 11.829972 12.478307 12.453643 13.257911 12.836432 39 H 8.851421 9.922765 10.079995 10.952816 10.514834 40 H 6.714775 7.961842 8.154958 9.034013 8.601300 41 H 4.881693 5.943001 5.946920 6.786096 6.364639 42 H 2.650791 3.742027 4.182455 5.226893 5.099700 21 22 23 24 25 21 H 0.000000 22 H 1.787313 0.000000 23 H 2.397819 3.581373 0.000000 24 H 5.764089 6.120038 4.475981 0.000000 25 H 5.208529 5.221997 4.698244 1.782966 0.000000 26 C 8.427930 8.020003 7.293438 4.043326 4.410221 27 C 9.643112 9.343742 8.321113 4.812130 5.457400 28 C 10.857758 10.419883 9.633527 6.149089 6.630407 29 C 10.985525 10.325156 10.014505 6.758346 6.908625 30 C 9.926995 9.132672 9.172578 6.229990 6.106569 31 C 8.605121 7.909006 7.802890 4.931591 4.829760 32 H 7.822213 6.990192 7.256098 4.821116 4.413582 33 H 10.266410 9.302866 9.724231 7.024184 6.683322 34 O 12.227399 11.471607 11.330393 8.099756 8.172788 35 C 13.364101 12.709400 12.310062 8.896360 9.154506 36 H 13.438544 12.854919 12.228201 8.963962 9.404186 37 H 13.479087 12.916190 12.395305 8.697949 8.992782 38 H 14.226284 13.483510 13.258622 9.902910 10.065757 39 H 11.783645 11.421660 10.446039 6.859175 7.483721 40 H 9.754742 9.652042 8.230213 4.614862 5.578215 41 H 7.443456 7.494596 5.904087 2.432130 3.594391 42 H 5.717105 6.035002 3.829525 2.538846 3.748432 26 27 28 29 30 26 C 0.000000 27 C 1.392224 0.000000 28 C 2.432310 1.398496 0.000000 29 C 2.807223 2.414498 1.398675 0.000000 30 C 2.423403 2.781200 2.425045 1.405298 0.000000 31 C 1.403584 2.406885 2.795519 2.419328 1.385915 32 H 2.153655 3.388671 3.880794 3.404296 2.146290 33 H 3.415599 3.866508 3.398100 2.146001 1.085522 34 O 4.168138 3.696202 2.447393 1.364078 2.342989 35 C 5.056086 4.231493 2.834591 2.389096 3.649603 36 H 5.116999 4.164150 2.826088 2.720604 4.027301 37 H 5.115529 4.163605 2.826258 2.719737 4.025184 38 H 6.030680 5.291360 3.901284 3.264467 4.355236 39 H 3.405733 2.149967 1.083808 2.167908 3.416074 40 H 2.150313 1.087676 2.147672 3.395445 3.868861 41 H 2.163515 2.623830 4.020811 4.823864 4.586219 42 H 3.995249 4.735787 6.081057 6.714883 6.210947 31 32 33 34 35 31 C 0.000000 32 H 1.085285 0.000000 33 H 2.160380 2.495713 0.000000 34 O 3.624450 4.488451 2.525565 0.000000 35 C 4.806516 5.760890 3.942553 1.418727 0.000000 36 H 5.046521 6.040705 4.448635 2.089145 1.098099 37 H 5.044354 6.037294 4.445729 2.089037 1.098056 38 H 5.625345 6.501277 4.406839 2.013257 1.091490 39 H 3.879183 4.964424 4.301977 2.743100 2.550025 40 H 3.395814 4.290573 4.954114 4.586342 4.884535 41 H 3.440448 3.786161 5.556121 6.178913 6.847790 42 H 4.917393 4.835970 7.021066 8.059257 8.840839 36 37 38 39 40 36 H 0.000000 37 H 1.789554 0.000000 38 H 1.785598 1.785632 0.000000 39 H 2.345688 2.346701 3.633993 0.000000 40 H 4.683924 4.683381 5.973257 2.458790 0.000000 41 H 6.751712 6.743757 7.895106 4.680709 2.364473 42 H 8.642906 8.892573 9.853398 6.778926 4.514660 41 42 41 H 0.000000 42 H 2.354869 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 -1.421306 0.556261 0.290132 2 8 0 -0.044640 0.547977 -0.088064 3 6 0 0.738785 -0.173764 0.863835 4 8 0 0.293408 -1.513734 0.973068 5 6 0 -1.065451 -1.619118 1.403851 6 6 0 -1.948841 -0.872398 0.410023 7 1 0 -1.883327 -1.366405 -0.568393 8 8 0 -3.296029 -0.844923 0.874471 9 6 0 -4.174973 -0.140521 0.006966 10 6 0 -3.709147 1.291752 -0.316682 11 6 0 -2.230768 1.324348 -0.738729 12 8 0 -1.844719 2.696039 -0.795826 13 1 0 -0.872906 2.706501 -0.806621 14 1 0 -2.115868 0.847468 -1.722263 15 8 0 -3.900553 2.076091 0.848943 16 1 0 -3.369793 2.879006 0.701458 17 1 0 -4.329588 1.662721 -1.145182 18 8 0 -4.340722 -0.793702 -1.226224 19 6 0 -4.990989 -2.054477 -1.126788 20 1 0 -4.414381 -2.760496 -0.517939 21 1 0 -5.993842 -1.945861 -0.687733 22 1 0 -5.083892 -2.439533 -2.144706 23 1 0 -5.120196 -0.096357 0.563511 24 1 0 -1.192256 -1.189610 2.410262 25 1 0 -1.300392 -2.685494 1.446101 26 6 0 2.171279 -0.170201 0.411283 27 6 0 3.160869 0.445879 1.172495 28 6 0 4.495364 0.459851 0.754499 29 6 0 4.842531 -0.157270 -0.451705 30 6 0 3.849969 -0.781874 -1.226013 31 6 0 2.532105 -0.786383 -0.797094 32 1 0 1.767105 -1.271509 -1.394817 33 1 0 4.143287 -1.255341 -2.157759 34 8 0 6.106445 -0.208904 -0.962159 35 6 0 7.154484 0.400864 -0.225556 36 1 0 6.987722 1.479306 -0.103192 37 1 0 7.273431 -0.059745 0.764100 38 1 0 8.062874 0.240722 -0.809108 39 1 0 5.242231 0.946924 1.370606 40 1 0 2.898027 0.926444 2.112181 41 1 0 0.627865 0.321492 1.845475 42 1 0 -1.535103 1.051305 1.267243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7192452 0.1153654 0.1097462 ********************************************************************** 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. 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-0.35621 -0.34484 Alpha occ. eigenvalues -- -0.33971 -0.32878 -0.32760 -0.32044 -0.30728 Alpha occ. eigenvalues -- -0.28916 -0.28522 -0.28075 -0.27413 -0.26267 Alpha occ. eigenvalues -- -0.25597 -0.25197 -0.22152 Alpha virt. eigenvalues -- -0.00169 0.00304 0.06782 0.08634 0.09425 Alpha virt. eigenvalues -- 0.09555 0.10416 0.10538 0.11539 0.12044 Alpha virt. eigenvalues -- 0.12929 0.13275 0.13739 0.14453 0.15162 Alpha virt. eigenvalues -- 0.15360 0.15446 0.15664 0.16284 0.16490 Alpha virt. eigenvalues -- 0.17285 0.17741 0.17808 0.18366 0.18593 Alpha virt. eigenvalues -- 0.19053 0.19916 0.20874 0.21449 0.22700 Alpha virt. eigenvalues -- 0.23728 0.24192 0.24873 0.25532 0.26749 Alpha virt. eigenvalues -- 0.27209 0.27848 0.29494 0.31272 0.31551 Alpha virt. eigenvalues -- 0.32133 0.33279 0.35469 0.36609 0.37319 Alpha virt. eigenvalues -- 0.47668 0.50396 0.50455 0.50901 0.52135 Alpha virt. eigenvalues -- 0.52474 0.53120 0.53491 0.54040 0.54207 Alpha virt. eigenvalues -- 0.55133 0.55483 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0.000000 0.000000 0.000000 -0.000000 14 H 0.000007 0.000019 -0.000000 -0.000000 0.000000 0.000000 15 O -0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 18 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 0.000075 0.000021 -0.000000 -0.000000 0.000000 0.000000 25 H -0.000028 0.000000 0.000000 -0.000000 0.000000 -0.000000 26 C 0.499923 -0.045674 0.003803 0.000136 -0.000007 -0.000002 27 C -0.045696 0.006205 0.000244 0.004041 0.000325 -0.000165 28 C -0.043818 0.000274 0.007356 -0.061923 -0.006659 0.004819 29 C -0.017350 0.004232 -0.036937 0.282336 -0.043051 -0.004518 30 C 0.508933 -0.041938 0.345283 -0.054094 0.004238 0.000029 31 C 4.955642 0.357154 -0.039669 0.003073 -0.000124 0.000000 32 H 0.357154 0.579912 -0.005918 -0.000056 0.000003 -0.000000 33 H -0.039669 -0.005918 0.585451 0.000069 -0.000217 0.000029 34 O 0.003073 -0.000056 0.000069 8.195139 0.248007 -0.035333 35 C -0.000124 0.000003 -0.000217 0.248007 4.894920 0.362740 36 H 0.000000 -0.000000 0.000029 -0.035333 0.362740 0.598952 37 H -0.000000 -0.000000 0.000030 -0.035279 0.362959 -0.049320 38 H 0.000004 -0.000000 -0.000030 -0.033447 0.386529 -0.031722 39 H 0.000754 0.000016 -0.000162 -0.007825 0.006228 0.001797 40 H 0.006300 -0.000184 0.000017 -0.000050 -0.000007 0.000002 41 H 0.009210 0.000416 0.000002 -0.000000 0.000000 -0.000000 42 H 0.000074 0.000018 -0.000000 -0.000000 0.000000 -0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000000 -0.000018 -0.010151 0.336593 2 O -0.000000 0.000000 0.000000 0.000089 -0.057454 -0.043105 3 C 0.000000 -0.000000 -0.000157 -0.010391 0.355488 -0.005254 4 O 0.000000 0.000000 0.000000 0.000078 -0.056642 -0.001584 5 C -0.000000 -0.000000 -0.000000 -0.000015 -0.009426 -0.008998 6 C -0.000000 0.000000 0.000000 -0.000001 -0.001941 -0.054923 7 H -0.000000 0.000000 0.000000 0.000000 0.000445 0.007195 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000056 0.004930 9 C 0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001358 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000040 -0.007158 11 C -0.000000 0.000000 0.000000 0.000000 -0.000011 -0.043619 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000013 0.000245 13 H 0.000000 0.000000 0.000000 0.000000 0.000051 -0.000443 14 H -0.000000 0.000000 0.000000 -0.000000 0.000022 0.007359 15 O -0.000000 0.000000 0.000000 0.000000 -0.000009 0.014110 16 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001621 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000354 18 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000086 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 -0.000002 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 -0.000193 24 H -0.000000 0.000000 0.000000 0.000003 0.013267 0.007107 25 H 0.000000 0.000000 0.000000 0.000000 -0.000283 -0.000117 26 C -0.000002 -0.000000 0.003341 -0.038670 -0.055677 -0.000299 27 C -0.000166 0.000002 -0.036645 0.348597 -0.007759 -0.000024 28 C 0.004809 0.000225 0.352686 -0.041239 0.000199 0.000000 29 C -0.004500 0.003214 -0.045328 0.002954 -0.000033 -0.000000 30 C 0.000034 -0.000112 0.004389 0.000512 -0.000063 0.000000 31 C -0.000000 0.000004 0.000754 0.006300 0.009210 0.000074 32 H -0.000000 -0.000000 0.000016 -0.000184 0.000416 0.000018 33 H 0.000030 -0.000030 -0.000162 0.000017 0.000002 -0.000000 34 O -0.035279 -0.033447 -0.007825 -0.000050 -0.000000 -0.000000 35 C 0.362959 0.386529 0.006228 -0.000007 0.000000 0.000000 36 H -0.049320 -0.031722 0.001797 0.000002 -0.000000 -0.000000 37 H 0.597842 -0.031626 0.001804 0.000002 0.000000 0.000000 38 H -0.031626 0.535730 -0.000107 -0.000000 -0.000000 0.000000 39 H 0.001804 -0.000107 0.592149 -0.005330 -0.000003 0.000000 40 H 0.000002 -0.000000 -0.005330 0.598793 0.007958 0.000003 41 H 0.000000 -0.000000 -0.000003 0.007958 0.688139 0.013577 42 H 0.000000 0.000000 0.000000 0.000003 0.013577 0.637819 Mulliken charges: 1 1 C 0.106531 2 O -0.527191 3 C 0.281094 4 O -0.480782 5 C -0.063112 6 C 0.121851 7 H 0.146943 8 O -0.501821 9 C 0.335777 10 C 0.112067 11 C 0.089715 12 O -0.658564 13 H 0.414049 14 H 0.145608 15 O -0.647243 16 H 0.412241 17 H 0.144255 18 O -0.479209 19 C -0.206052 20 H 0.154214 21 H 0.139326 22 H 0.161701 23 H 0.144583 24 H 0.139790 25 H 0.161318 26 C 0.144024 27 C -0.195237 28 C -0.199369 29 C 0.380292 30 C -0.176729 31 C -0.152199 32 H 0.144999 33 H 0.140800 34 O -0.504794 35 C -0.215884 36 H 0.152692 37 H 0.153411 38 H 0.171340 39 H 0.132392 40 H 0.130596 41 H 0.110595 42 H 0.135982 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242513 2 O -0.527191 3 C 0.391689 4 O -0.480782 5 C 0.237995 6 C 0.268794 8 O -0.501821 9 C 0.480360 10 C 0.256322 11 C 0.235323 12 O -0.244516 15 O -0.235002 18 O -0.479209 19 C 0.249188 26 C 0.144024 27 C -0.064640 28 C -0.066977 29 C 0.380292 30 C -0.035929 31 C -0.007200 34 O -0.504794 35 C 0.261559 Electronic spatial extent (au): = 9751.8805 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0768 Y= -0.0921 Z= 0.4619 Tot= 2.1296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.6920 YY= -126.3236 ZZ= -127.9793 XY= 15.3553 XZ= 8.7850 YZ= 4.0650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6396 YY= -4.9920 ZZ= -6.6476 XY= 15.3553 XZ= 8.7850 YZ= 4.0650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.5701 YYY= 4.3181 ZZZ= -0.9440 XYY= -23.7725 XXY= -2.9528 XXZ= 3.3684 XZZ= 0.5913 YZZ= -1.7016 YYZ= -2.9591 XYZ= 3.6122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8843.3649 YYYY= -1199.3402 ZZZZ= -733.1678 XXXY= 427.4188 XXXZ= 249.5201 YYYX= 35.7940 YYYZ= 26.0890 ZZZX= -2.4473 ZZZY= 12.4466 XXYY= -1927.2196 XXZZ= -1938.3664 YYZZ= -323.8678 XXYZ= 31.1131 YYXZ= 2.1205 ZZXY= 14.0285 N-N= 1.915840485897D+03 E-N=-6.425085709869D+03 KE= 1.100356392185D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\25-Oct- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Manno mono C15H2 0O7\\0,1\C,0.0644936781,-0.1804417358,-0.2274496675\O,0.2262630299,-0. 3852193362,1.1761905503\C,1.6100966549,-0.4707875845,1.5203700804\O,2. 2958708604,0.7135244475,1.155773352\C,2.2434126941,0.9819688955,-0.247 209783\C,0.7812014898,1.0956798761,-0.6651449535\H,0.3297270023,1.9577 345444,-0.1565531414\O,0.6842322558,1.2345431446,-2.0803118391\C,-0.65 63868017,1.3211132729,-2.5456458078\C,-1.5508798782,0.1579042029,-2.07 66320857\C,-1.412439856,-0.0886883731,-0.5650712087\O,-2.0952656454,-1 .3074251873,-0.278258177\H,-1.794312973,-1.5890070387,0.601960879\H,-1 .8613607307,0.7475186891,-0.0108290013\O,-1.1588752474,-0.9987868991,- 2.7969819814\H,-1.5469609294,-1.7444002366,-2.305473662\H,-2.592088384 1,0.4277741528,-2.3047380914\O,-1.2889057375,2.5039954081,-2.126616393 8\C,-0.7211694696,3.6860940474,-2.6767126357\H,0.324604753,3.812103074 8,-2.3732090597\H,-0.771139979,3.6714686015,-3.7756073155\H,-1.3149045 86,4.5223193039,-2.3008657978\H,-0.5619430997,1.2867126815,-3.63882335 58\H,2.732359683,0.1773635267,-0.8190151739\H,2.793747256,1.9118127785 ,-0.410497732\C,1.7265190899,-0.6654995239,3.005425891\C,2.285960029,- 1.8258663306,3.5335004406\C,2.3912304796,-2.0178128031,4.9147555167\C, 1.9255216809,-1.0245928929,5.7824662899\C,1.3598558154,0.1499960494,5. 2578479043\C,1.2630534395,0.3240807512,3.8863221646\H,0.8284329499,1.2 329105194,3.48261691\H,1.0064621884,0.9073450985,5.9505907055\O,1.9737 867005,-1.097436858,7.1437421825\C,2.5368794118,-2.257438508,7.7354423 158\H,1.9754443686,-3.1616806725,7.465335731\H,3.5886664482,-2.3872657 122,7.448011169\H,2.4744735914,-2.1034434553,8.8142111246\H,2.83294252 54,-2.9319292725,5.2941237813\H,2.6513479289,-2.6016426312,2.864395319 3\H,2.0486201948,-1.3224361289,0.9693801569\H,0.4987404259,-1.02890728 61,-0.7790830894\\Version=ES64L-G16RevC.01\State=1-A\HF=-1110.1433404\ RMSD=4.402e-09\RMSF=7.990e-06\Dipole=0.4240059,-0.2914582,0.6612368\Qu adrupole=-6.5931984,6.6415933,-0.0483948,-5.4882476,2.2223421,-12.6419 31\PG=C01 [X(C15H20O7)]\\@ The archive entry for this job was punched. The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 3 hours 10 minutes 57.8 seconds. Elapsed time: 0 days 0 hours 15 minutes 58.6 seconds. File lengths (MBytes): RWF= 91 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 25 16:24:40 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-13362/537418/Gau-20642.chk" ------------------- Manno mono C15H20O7 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0644936781,-0.1804417358,-0.2274496675 O,0,0.2262630299,-0.3852193362,1.1761905503 C,0,1.6100966549,-0.4707875845,1.5203700804 O,0,2.2958708604,0.7135244475,1.155773352 C,0,2.2434126941,0.9819688955,-0.247209783 C,0,0.7812014898,1.0956798761,-0.6651449535 H,0,0.3297270023,1.9577345444,-0.1565531414 O,0,0.6842322558,1.2345431446,-2.0803118391 C,0,-0.6563868017,1.3211132729,-2.5456458078 C,0,-1.5508798782,0.1579042029,-2.0766320857 C,0,-1.412439856,-0.0886883731,-0.5650712087 O,0,-2.0952656454,-1.3074251873,-0.278258177 H,0,-1.794312973,-1.5890070387,0.601960879 H,0,-1.8613607307,0.7475186891,-0.0108290013 O,0,-1.1588752474,-0.9987868991,-2.7969819814 H,0,-1.5469609294,-1.7444002366,-2.305473662 H,0,-2.5920883841,0.4277741528,-2.3047380914 O,0,-1.2889057375,2.5039954081,-2.1266163938 C,0,-0.7211694696,3.6860940474,-2.6767126357 H,0,0.324604753,3.8121030748,-2.3732090597 H,0,-0.771139979,3.6714686015,-3.7756073155 H,0,-1.314904586,4.5223193039,-2.3008657978 H,0,-0.5619430997,1.2867126815,-3.6388233558 H,0,2.732359683,0.1773635267,-0.8190151739 H,0,2.793747256,1.9118127785,-0.410497732 C,0,1.7265190899,-0.6654995239,3.005425891 C,0,2.285960029,-1.8258663306,3.5335004406 C,0,2.3912304796,-2.0178128031,4.9147555167 C,0,1.9255216809,-1.0245928929,5.7824662899 C,0,1.3598558154,0.1499960494,5.2578479043 C,0,1.2630534395,0.3240807512,3.8863221646 H,0,0.8284329499,1.2329105194,3.48261691 H,0,1.0064621884,0.9073450985,5.9505907055 O,0,1.9737867005,-1.097436858,7.1437421825 C,0,2.5368794118,-2.257438508,7.7354423158 H,0,1.9754443686,-3.1616806725,7.465335731 H,0,3.5886664482,-2.3872657122,7.448011169 H,0,2.4744735914,-2.1034434553,8.8142111246 H,0,2.8329425254,-2.9319292725,5.2941237813 H,0,2.6513479289,-2.6016426312,2.8643953193 H,0,2.0486201948,-1.3224361289,0.9693801569 H,0,0.4987404259,-1.0289072861,-0.7790830894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4277 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5277 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.5178 calculate D2E/DX2 analytically ! ! R4 R(1,42) 1.1013 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4286 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4163 calculate D2E/DX2 analytically ! ! R7 R(3,26) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(3,41) 1.1051 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4294 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.525 calculate D2E/DX2 analytically ! ! R11 R(5,24) 1.1016 calculate D2E/DX2 analytically ! ! R12 R(5,25) 1.0928 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.098 calculate D2E/DX2 analytically ! ! R14 R(6,8) 1.4253 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4217 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.5405 calculate D2E/DX2 analytically ! ! R17 R(9,18) 1.4053 calculate D2E/DX2 analytically ! ! R18 R(9,23) 1.0978 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.5378 calculate D2E/DX2 analytically ! ! R20 R(10,15) 1.4179 calculate D2E/DX2 analytically ! ! R21 R(10,17) 1.0995 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.4261 calculate D2E/DX2 analytically ! ! R23 R(11,14) 1.0991 calculate D2E/DX2 analytically ! ! R24 R(12,13) 0.9719 calculate D2E/DX2 analytically ! ! R25 R(15,16) 0.9737 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4221 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.0962 calculate D2E/DX2 analytically ! ! R28 R(19,21) 1.1001 calculate D2E/DX2 analytically ! ! R29 R(19,22) 1.0923 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.3922 calculate D2E/DX2 analytically ! ! R31 R(26,31) 1.4036 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.3985 calculate D2E/DX2 analytically ! ! R33 R(27,40) 1.0877 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.3987 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) 1.3641 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) 1.4187 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) 110.386 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 109.7319 calculate D2E/DX2 analytically ! ! A3 A(2,1,42) 109.7116 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 110.0165 calculate D2E/DX2 analytically ! ! A5 A(6,1,42) 108.3656 calculate D2E/DX2 analytically ! ! A6 A(11,1,42) 108.5935 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.807 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.9125 calculate D2E/DX2 analytically ! ! A9 A(2,3,26) 108.7234 calculate D2E/DX2 analytically ! ! A10 A(2,3,41) 108.0856 calculate D2E/DX2 analytically ! ! A11 A(4,3,26) 108.9862 calculate D2E/DX2 analytically ! ! A12 A(4,3,41) 108.9016 calculate D2E/DX2 analytically ! ! A13 A(26,3,41) 111.2379 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 113.076 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 108.553 calculate D2E/DX2 analytically ! ! A16 A(4,5,24) 110.8567 calculate D2E/DX2 analytically ! ! A17 A(4,5,25) 106.7374 calculate D2E/DX2 analytically ! ! A18 A(6,5,24) 109.7427 calculate D2E/DX2 analytically ! ! A19 A(6,5,25) 112.2395 calculate D2E/DX2 analytically ! ! A20 A(24,5,25) 108.6884 calculate D2E/DX2 analytically ! ! A21 A(1,6,5) 108.0007 calculate D2E/DX2 analytically ! ! A22 A(1,6,7) 109.282 calculate D2E/DX2 analytically ! ! A23 A(1,6,8) 109.5088 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 109.0166 calculate D2E/DX2 analytically ! ! A25 A(5,6,8) 110.158 calculate D2E/DX2 analytically ! ! A26 A(7,6,8) 110.8206 calculate D2E/DX2 analytically ! ! A27 A(6,8,9) 113.2704 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 113.697 calculate D2E/DX2 analytically ! ! A29 A(8,9,18) 112.2147 calculate D2E/DX2 analytically ! ! A30 A(8,9,23) 104.0576 calculate D2E/DX2 analytically ! ! A31 A(10,9,18) 106.466 calculate D2E/DX2 analytically ! ! A32 A(10,9,23) 109.2365 calculate D2E/DX2 analytically ! ! A33 A(18,9,23) 111.2245 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 111.5967 calculate D2E/DX2 analytically ! ! A35 A(9,10,15) 107.5038 calculate D2E/DX2 analytically ! ! A36 A(9,10,17) 107.5393 calculate D2E/DX2 analytically ! ! A37 A(11,10,15) 110.1004 calculate D2E/DX2 analytically ! ! A38 A(11,10,17) 109.1794 calculate D2E/DX2 analytically ! ! A39 A(15,10,17) 110.8931 calculate D2E/DX2 analytically ! ! A40 A(1,11,10) 108.4177 calculate D2E/DX2 analytically ! ! A41 A(1,11,12) 111.6853 calculate D2E/DX2 analytically ! ! A42 A(1,11,14) 109.3462 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 106.9547 calculate D2E/DX2 analytically ! ! A44 A(10,11,14) 109.6886 calculate D2E/DX2 analytically ! ! A45 A(12,11,14) 110.6835 calculate D2E/DX2 analytically ! ! A46 A(11,12,13) 106.3476 calculate D2E/DX2 analytically ! ! A47 A(10,15,16) 104.9533 calculate D2E/DX2 analytically ! ! A48 A(9,18,19) 113.8693 calculate D2E/DX2 analytically ! ! A49 A(18,19,20) 111.6738 calculate D2E/DX2 analytically ! ! A50 A(18,19,21) 110.9289 calculate D2E/DX2 analytically ! ! A51 A(18,19,22) 106.6349 calculate D2E/DX2 analytically ! ! A52 A(20,19,21) 108.749 calculate D2E/DX2 analytically ! ! A53 A(20,19,22) 109.5909 calculate D2E/DX2 analytically ! ! A54 A(21,19,22) 109.2201 calculate D2E/DX2 analytically ! ! A55 A(3,26,27) 120.9386 calculate D2E/DX2 analytically ! ! A56 A(3,26,31) 120.2277 calculate D2E/DX2 analytically ! ! A57 A(27,26,31) 118.8329 calculate D2E/DX2 analytically ! ! A58 A(26,27,28) 121.2832 calculate D2E/DX2 analytically ! ! A59 A(26,27,40) 119.7433 calculate D2E/DX2 analytically ! ! A60 A(28,27,40) 118.9735 calculate D2E/DX2 analytically ! ! A61 A(27,28,29) 119.354 calculate D2E/DX2 analytically ! ! A62 A(27,28,39) 119.4826 calculate D2E/DX2 analytically ! ! A63 A(29,28,39) 121.1634 calculate D2E/DX2 analytically ! ! A64 A(28,29,30) 119.7333 calculate D2E/DX2 analytically ! ! A65 A(28,29,34) 124.7087 calculate D2E/DX2 analytically ! ! A66 A(30,29,34) 115.558 calculate D2E/DX2 analytically ! ! A67 A(29,30,31) 120.1684 calculate D2E/DX2 analytically ! ! A68 A(29,30,33) 118.4211 calculate D2E/DX2 analytically ! ! A69 A(31,30,33) 121.4105 calculate D2E/DX2 analytically ! ! A70 A(26,31,30) 120.6282 calculate D2E/DX2 analytically ! ! A71 A(26,31,32) 119.287 calculate D2E/DX2 analytically ! ! A72 A(30,31,32) 120.0845 calculate D2E/DX2 analytically ! ! A73 A(29,34,35) 118.2887 calculate D2E/DX2 analytically ! ! A74 A(34,35,36) 111.5786 calculate D2E/DX2 analytically ! ! A75 A(34,35,37) 111.5723 calculate D2E/DX2 analytically ! ! A76 A(34,35,38) 105.9115 calculate D2E/DX2 analytically ! ! A77 A(36,35,37) 109.1466 calculate D2E/DX2 analytically ! ! A78 A(36,35,38) 109.2722 calculate D2E/DX2 analytically ! ! A79 A(37,35,38) 109.2785 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -58.3995 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) -179.8145 calculate D2E/DX2 analytically ! ! D3 D(42,1,2,3) 60.9542 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) 56.1619 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -62.3048 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 176.1313 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) 177.408 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,7) 58.9413 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,8) -62.6226 calculate D2E/DX2 analytically ! ! D10 D(42,1,6,5) -64.0041 calculate D2E/DX2 analytically ! ! D11 D(42,1,6,7) 177.5291 calculate D2E/DX2 analytically ! ! D12 D(42,1,6,8) 55.9653 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,10) 178.9457 calculate D2E/DX2 analytically ! ! D14 D(2,1,11,12) -63.4614 calculate D2E/DX2 analytically ! ! D15 D(2,1,11,14) 59.3905 calculate D2E/DX2 analytically ! ! D16 D(6,1,11,10) 57.309 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 174.9019 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,14) -62.2462 calculate D2E/DX2 analytically ! ! D19 D(42,1,11,10) -61.1386 calculate D2E/DX2 analytically ! ! D20 D(42,1,11,12) 56.4542 calculate D2E/DX2 analytically ! ! D21 D(42,1,11,14) 179.3061 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 59.3642 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,26) 179.1829 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,41) -59.9501 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -60.5001 calculate D2E/DX2 analytically ! ! D26 D(26,3,4,5) 179.8384 calculate D2E/DX2 analytically ! ! D27 D(41,3,4,5) 58.3232 calculate D2E/DX2 analytically ! ! D28 D(2,3,26,27) 116.7422 calculate D2E/DX2 analytically ! ! D29 D(2,3,26,31) -62.9224 calculate D2E/DX2 analytically ! ! D30 D(4,3,26,27) -122.2481 calculate D2E/DX2 analytically ! ! D31 D(4,3,26,31) 58.0873 calculate D2E/DX2 analytically ! ! D32 D(41,3,26,27) -2.1649 calculate D2E/DX2 analytically ! ! D33 D(41,3,26,31) 178.1705 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 58.4714 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,24) -62.1372 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,25) 179.6574 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -54.8403 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) 63.7958 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,8) -174.4002 calculate D2E/DX2 analytically ! ! D40 D(24,5,6,1) 66.4555 calculate D2E/DX2 analytically ! ! D41 D(24,5,6,7) -174.9084 calculate D2E/DX2 analytically ! ! D42 D(24,5,6,8) -53.1045 calculate D2E/DX2 analytically ! ! D43 D(25,5,6,1) -172.5777 calculate D2E/DX2 analytically ! ! D44 D(25,5,6,7) -53.9416 calculate D2E/DX2 analytically ! ! D45 D(25,5,6,8) 67.8624 calculate D2E/DX2 analytically ! ! D46 D(1,6,8,9) 60.2495 calculate D2E/DX2 analytically ! ! D47 D(5,6,8,9) 178.8894 calculate D2E/DX2 analytically ! ! D48 D(7,6,8,9) -60.3833 calculate D2E/DX2 analytically ! ! D49 D(6,8,9,10) -53.9411 calculate D2E/DX2 analytically ! ! D50 D(6,8,9,18) 66.9635 calculate D2E/DX2 analytically ! ! D51 D(6,8,9,23) -172.6798 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,11) 48.4866 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,15) -72.3374 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,17) 168.2007 calculate D2E/DX2 analytically ! ! D55 D(18,9,10,11) -75.5883 calculate D2E/DX2 analytically ! ! D56 D(18,9,10,15) 163.5877 calculate D2E/DX2 analytically ! ! D57 D(18,9,10,17) 44.1257 calculate D2E/DX2 analytically ! ! D58 D(23,9,10,11) 164.2151 calculate D2E/DX2 analytically ! ! D59 D(23,9,10,15) 43.3911 calculate D2E/DX2 analytically ! ! D60 D(23,9,10,17) -76.0708 calculate D2E/DX2 analytically ! ! D61 D(8,9,18,19) 65.4148 calculate D2E/DX2 analytically ! ! D62 D(10,9,18,19) -169.5978 calculate D2E/DX2 analytically ! ! D63 D(23,9,18,19) -50.6936 calculate D2E/DX2 analytically ! ! D64 D(9,10,11,1) -49.925 calculate D2E/DX2 analytically ! ! D65 D(9,10,11,12) -170.5005 calculate D2E/DX2 analytically ! ! D66 D(9,10,11,14) 69.4153 calculate D2E/DX2 analytically ! ! D67 D(15,10,11,1) 69.3713 calculate D2E/DX2 analytically ! ! D68 D(15,10,11,12) -51.2042 calculate D2E/DX2 analytically ! ! D69 D(15,10,11,14) -171.2883 calculate D2E/DX2 analytically ! ! D70 D(17,10,11,1) -168.6662 calculate D2E/DX2 analytically ! ! D71 D(17,10,11,12) 70.7583 calculate D2E/DX2 analytically ! ! D72 D(17,10,11,14) -49.3258 calculate D2E/DX2 analytically ! ! D73 D(9,10,15,16) 163.9966 calculate D2E/DX2 analytically ! ! D74 D(11,10,15,16) 42.2351 calculate D2E/DX2 analytically ! ! D75 D(17,10,15,16) -78.7056 calculate D2E/DX2 analytically ! ! D76 D(1,11,12,13) 45.563 calculate D2E/DX2 analytically ! ! D77 D(10,11,12,13) 164.0321 calculate D2E/DX2 analytically ! ! D78 D(14,11,12,13) -76.5233 calculate D2E/DX2 analytically ! ! D79 D(9,18,19,20) -61.9573 calculate D2E/DX2 analytically ! ! D80 D(9,18,19,21) 59.5291 calculate D2E/DX2 analytically ! ! D81 D(9,18,19,22) 178.3525 calculate D2E/DX2 analytically ! ! D82 D(3,26,27,28) -179.6465 calculate D2E/DX2 analytically ! ! D83 D(3,26,27,40) 0.4314 calculate D2E/DX2 analytically ! ! D84 D(31,26,27,28) 0.0227 calculate D2E/DX2 analytically ! ! D85 D(31,26,27,40) -179.8995 calculate D2E/DX2 analytically ! ! D86 D(3,26,31,30) 179.6558 calculate D2E/DX2 analytically ! ! D87 D(3,26,31,32) -0.5167 calculate D2E/DX2 analytically ! ! D88 D(27,26,31,30) -0.0158 calculate D2E/DX2 analytically ! ! D89 D(27,26,31,32) 179.8117 calculate D2E/DX2 analytically ! ! D90 D(26,27,28,29) -0.007 calculate D2E/DX2 analytically ! ! D91 D(26,27,28,39) -179.9258 calculate D2E/DX2 analytically ! ! D92 D(40,27,28,29) 179.9157 calculate D2E/DX2 analytically ! ! D93 D(40,27,28,39) -0.003 calculate D2E/DX2 analytically ! ! D94 D(27,28,29,30) -0.0158 calculate D2E/DX2 analytically ! ! D95 D(27,28,29,34) -179.9971 calculate D2E/DX2 analytically ! ! D96 D(39,28,29,30) 179.9016 calculate D2E/DX2 analytically ! ! D97 D(39,28,29,34) -0.0797 calculate D2E/DX2 analytically ! ! D98 D(28,29,30,31) 0.0225 calculate D2E/DX2 analytically ! ! D99 D(28,29,30,33) -179.9231 calculate D2E/DX2 analytically ! ! D100 D(34,29,30,31) -179.9945 calculate D2E/DX2 analytically ! ! D101 D(34,29,30,33) 0.0599 calculate D2E/DX2 analytically ! ! D102 D(28,29,34,35) 0.1361 calculate D2E/DX2 analytically ! ! D103 D(30,29,34,35) -179.846 calculate D2E/DX2 analytically ! ! D104 D(29,30,31,26) -0.0066 calculate D2E/DX2 analytically ! ! D105 D(29,30,31,32) -179.8328 calculate D2E/DX2 analytically ! ! D106 D(33,30,31,26) 179.9374 calculate D2E/DX2 analytically ! ! D107 D(33,30,31,32) 0.1113 calculate D2E/DX2 analytically ! ! D108 D(29,34,35,36) -61.2482 calculate D2E/DX2 analytically ! ! D109 D(29,34,35,37) 61.1391 calculate D2E/DX2 analytically ! ! D110 D(29,34,35,38) 179.9475 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 0.064494 -0.180442 -0.227450 2 8 0 0.226263 -0.385219 1.176191 3 6 0 1.610097 -0.470788 1.520370 4 8 0 2.295871 0.713524 1.155773 5 6 0 2.243413 0.981969 -0.247210 6 6 0 0.781201 1.095680 -0.665145 7 1 0 0.329727 1.957735 -0.156553 8 8 0 0.684232 1.234543 -2.080312 9 6 0 -0.656387 1.321113 -2.545646 10 6 0 -1.550880 0.157904 -2.076632 11 6 0 -1.412440 -0.088688 -0.565071 12 8 0 -2.095266 -1.307425 -0.278258 13 1 0 -1.794313 -1.589007 0.601961 14 1 0 -1.861361 0.747519 -0.010829 15 8 0 -1.158875 -0.998787 -2.796982 16 1 0 -1.546961 -1.744400 -2.305474 17 1 0 -2.592088 0.427774 -2.304738 18 8 0 -1.288906 2.503995 -2.126616 19 6 0 -0.721169 3.686094 -2.676713 20 1 0 0.324605 3.812103 -2.373209 21 1 0 -0.771140 3.671469 -3.775607 22 1 0 -1.314905 4.522319 -2.300866 23 1 0 -0.561943 1.286713 -3.638823 24 1 0 2.732360 0.177364 -0.819015 25 1 0 2.793747 1.911813 -0.410498 26 6 0 1.726519 -0.665500 3.005426 27 6 0 2.285960 -1.825866 3.533500 28 6 0 2.391230 -2.017813 4.914756 29 6 0 1.925522 -1.024593 5.782466 30 6 0 1.359856 0.149996 5.257848 31 6 0 1.263053 0.324081 3.886322 32 1 0 0.828433 1.232911 3.482617 33 1 0 1.006462 0.907345 5.950591 34 8 0 1.973787 -1.097437 7.143742 35 6 0 2.536879 -2.257439 7.735442 36 1 0 1.975444 -3.161681 7.465336 37 1 0 3.588666 -2.387266 7.448011 38 1 0 2.474474 -2.103443 8.814211 39 1 0 2.832943 -2.931929 5.294124 40 1 0 2.651348 -2.601643 2.864395 41 1 0 2.048620 -1.322436 0.969380 42 1 0 0.498740 -1.028907 -0.779083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427694 0.000000 3 C 2.351183 1.428558 0.000000 4 O 2.773360 2.343274 1.416267 0.000000 5 C 2.469671 2.822085 2.374011 1.429397 0.000000 6 C 1.527656 2.427249 2.813781 2.399169 1.525012 7 H 2.155730 2.697470 3.217008 2.671326 2.150007 8 O 2.412334 3.665812 4.090267 3.652545 2.419732 9 C 2.854535 4.188402 4.988020 4.773415 3.715732 10 C 2.478585 3.746208 4.829643 5.055161 4.292147 11 C 1.517808 2.409413 3.691990 4.166104 3.822643 12 O 2.436644 2.890567 4.202944 5.042099 4.905754 13 H 2.475306 2.421068 3.699175 4.726305 4.861506 14 H 2.148709 2.655237 3.984954 4.317950 4.118253 15 O 2.961219 4.252196 5.156115 5.521916 4.690447 16 H 3.059565 4.136869 5.121150 5.726166 5.102595 17 H 3.426731 4.552025 5.753019 5.995743 5.284186 18 O 3.555942 4.642395 5.527573 5.179816 4.280889 19 C 4.643948 5.684900 6.350588 5.711974 4.690791 20 H 4.540083 5.497765 5.929216 5.093211 4.026333 21 H 5.303293 6.478567 7.132738 6.517247 5.363816 22 H 5.321443 6.208788 6.934594 6.284343 5.423394 23 H 3.765957 5.157614 5.867183 5.611043 4.412021 24 H 2.755990 3.252363 2.674378 2.092315 1.101554 25 H 3.443815 3.792876 3.287258 2.033957 1.092767 26 C 3.667301 2.382316 1.502284 2.376359 3.682522 27 C 4.667663 3.445972 2.519072 3.478820 4.709514 28 C 5.935647 4.618367 3.811208 4.647499 5.972137 29 C 6.347843 4.951167 4.309485 4.956258 6.362730 30 C 5.645852 4.269826 3.796937 4.245080 5.637243 31 C 4.314419 2.987115 2.519917 2.945212 4.298838 32 H 4.042989 2.881068 2.713669 2.799524 3.997092 33 H 6.343403 5.007428 4.678726 4.968945 6.320470 34 O 7.669469 6.258815 5.669857 6.264111 7.682630 35 C 8.592686 7.201940 6.532853 7.223348 8.619897 36 H 8.468676 7.093780 6.535824 7.411509 8.759281 37 H 8.729408 7.392542 6.536402 7.132915 8.507519 38 H 9.552883 8.145312 7.524150 8.162039 9.575098 39 H 6.761861 5.498898 4.668382 5.541094 6.809737 40 H 4.702503 3.693725 2.726014 3.746476 4.763483 41 H 2.583275 2.059644 1.105078 2.059371 2.613105 42 H 1.101255 2.076457 2.614210 3.163766 2.714847 6 7 8 9 10 6 C 0.000000 7 H 1.098013 0.000000 8 O 1.425266 2.085552 0.000000 9 C 2.377764 2.661855 1.421721 0.000000 10 C 2.882763 3.234621 2.480905 1.540502 0.000000 11 C 2.494956 2.718433 2.905672 2.545944 1.537787 12 O 3.768111 4.068989 4.175477 3.757743 2.382791 13 H 3.930188 4.203126 4.616298 4.435212 3.207151 14 H 2.744537 2.507334 3.316624 2.864659 2.170619 15 O 3.563063 4.234244 2.983023 2.386965 1.417923 16 H 4.022073 4.673930 3.728676 3.201278 1.916023 17 H 3.809652 3.936049 3.381645 2.145468 1.099535 18 O 2.899068 2.607589 2.346684 1.405303 2.361202 19 C 3.607460 3.231534 2.888070 2.369496 3.673777 20 H 3.241129 2.890030 2.618957 2.682743 4.118078 21 H 4.326595 4.152872 3.306167 2.655211 3.979905 22 H 4.337177 3.725585 3.854175 3.277390 4.376538 23 H 3.268531 3.656713 1.996155 1.097789 2.166252 24 H 2.161943 3.062878 2.627418 3.971526 4.464092 25 H 2.186609 2.477497 2.774352 4.100147 4.972724 26 C 4.179530 4.339412 5.528223 6.359188 6.103003 27 C 5.331825 5.635511 6.591398 7.450967 7.080274 28 C 6.589486 6.765571 7.900799 8.723187 8.315857 29 C 6.883075 6.834676 8.274526 9.029177 8.674624 30 C 6.025861 5.800416 7.448577 8.144401 7.890947 31 C 4.641487 4.459234 6.063390 6.785907 6.595655 32 H 4.150300 3.744013 5.564798 6.209060 6.141825 33 H 6.622248 6.233658 8.044022 8.667312 8.458012 34 O 8.198216 8.082779 9.601263 10.327218 9.950601 35 C 9.213885 9.215357 10.581837 11.344768 10.900480 36 H 9.255055 9.327914 10.588362 11.280148 10.700643 37 H 9.264776 9.345005 10.599159 11.473697 11.118078 38 H 10.146909 10.078081 11.534199 12.270950 11.829101 39 H 7.479583 7.738526 8.738349 9.577358 9.115537 40 H 5.442912 5.941715 6.560182 7.456384 7.048941 41 H 3.182029 3.870638 4.207175 5.163412 4.942267 42 H 2.146308 3.055510 2.617405 3.158743 2.700574 11 12 13 14 15 11 C 0.000000 12 O 1.426125 0.000000 13 H 1.938749 0.971929 0.000000 14 H 1.099071 2.085431 2.416477 0.000000 15 O 2.423634 2.704821 3.507842 3.362398 0.000000 16 H 2.405926 2.145038 2.922072 3.402044 0.973720 17 H 2.164427 2.713737 3.626672 2.428625 2.081221 18 O 3.029141 4.312026 4.945022 2.808820 3.568723 19 C 4.380167 5.707535 6.303017 4.128220 4.706821 20 H 4.637118 6.037728 6.520233 4.444205 5.052223 21 H 4.985738 6.226889 6.919725 4.889951 4.787414 22 H 4.927868 6.219793 6.782665 4.448820 5.545547 23 H 3.473187 4.513760 5.269986 3.891216 2.507695 24 H 4.161086 5.079664 5.062608 4.698990 4.520773 25 H 4.660248 5.855205 5.859275 4.815116 5.458033 26 C 4.788969 5.079438 4.361854 4.895640 6.488799 27 C 5.787421 5.830388 5.029777 6.031986 7.254375 28 C 6.943913 6.899325 6.025184 7.070571 8.550588 29 C 7.232506 7.278675 6.402606 7.144447 9.117078 30 C 6.453602 6.686584 5.886442 6.204210 8.517276 31 C 5.209947 5.593197 4.877953 5.012888 7.230648 32 H 4.811644 5.398657 4.810426 4.435624 6.954368 33 H 7.021184 7.302361 6.533296 6.617286 9.210975 34 O 8.479971 8.466840 7.565390 8.324668 10.423114 35 C 9.444529 9.304767 8.372131 9.401011 11.232754 36 H 9.241671 8.942717 7.986882 9.268007 10.946106 37 H 9.721317 9.652377 8.745404 9.755202 11.376595 38 H 10.350762 10.207309 9.269749 10.237616 12.216435 39 H 7.774153 7.614308 6.725424 7.982314 9.227006 40 H 5.881373 5.837946 5.089984 6.312554 7.009860 41 H 3.981910 4.327657 3.869650 4.531388 4.957647 42 H 2.140659 2.656551 2.734792 3.052209 2.611611 16 17 18 19 20 16 H 0.000000 17 H 2.410526 0.000000 18 O 4.259982 2.457785 0.000000 19 C 5.505453 3.775626 1.422072 0.000000 20 H 5.863623 4.468274 2.091738 1.096192 0.000000 21 H 5.665230 4.000108 2.085724 1.100127 1.785261 22 H 6.271016 4.289116 2.025999 1.092271 1.788192 23 H 3.454812 2.576635 2.072926 2.589989 2.960632 24 H 4.920906 5.533518 4.826346 5.262043 4.628621 25 H 5.983358 5.898961 4.468087 4.542955 3.682391 26 C 6.331299 6.931339 6.743615 7.564010 7.137507 27 C 6.985094 7.934688 7.972722 8.831267 8.397787 28 C 8.228962 9.106890 9.141721 9.992596 9.558938 29 C 8.831253 9.376622 9.237806 10.037592 9.616216 30 C 8.321187 8.537431 8.190700 8.932632 8.527356 31 C 7.107259 7.293977 6.886215 7.636341 7.226944 32 H 6.928843 6.770649 6.128807 6.808577 6.418471 33 H 9.039597 9.018315 8.547472 9.226945 8.842409 34 O 10.104549 10.604115 10.466854 11.251057 10.834932 35 C 10.851772 11.589733 11.600349 12.423906 11.996596 36 H 10.482592 11.366657 11.608678 12.530957 12.171931 37 H 11.041667 11.884540 11.806297 12.568628 12.064105 38 H 11.829972 12.478307 12.453643 13.257911 12.836432 39 H 8.851421 9.922765 10.079995 10.952816 10.514834 40 H 6.714775 7.961842 8.154958 9.034013 8.601300 41 H 4.881693 5.943001 5.946920 6.786096 6.364639 42 H 2.650791 3.742027 4.182455 5.226893 5.099700 21 22 23 24 25 21 H 0.000000 22 H 1.787313 0.000000 23 H 2.397819 3.581373 0.000000 24 H 5.764089 6.120038 4.475981 0.000000 25 H 5.208529 5.221997 4.698244 1.782966 0.000000 26 C 8.427930 8.020003 7.293438 4.043326 4.410221 27 C 9.643112 9.343742 8.321113 4.812130 5.457400 28 C 10.857758 10.419883 9.633527 6.149089 6.630407 29 C 10.985525 10.325156 10.014505 6.758346 6.908625 30 C 9.926995 9.132672 9.172578 6.229990 6.106569 31 C 8.605121 7.909006 7.802890 4.931591 4.829760 32 H 7.822213 6.990192 7.256098 4.821116 4.413582 33 H 10.266410 9.302866 9.724231 7.024184 6.683322 34 O 12.227399 11.471607 11.330393 8.099756 8.172788 35 C 13.364101 12.709400 12.310062 8.896360 9.154506 36 H 13.438544 12.854919 12.228201 8.963962 9.404186 37 H 13.479087 12.916190 12.395305 8.697949 8.992782 38 H 14.226284 13.483510 13.258622 9.902910 10.065757 39 H 11.783645 11.421660 10.446039 6.859175 7.483721 40 H 9.754742 9.652042 8.230213 4.614862 5.578215 41 H 7.443456 7.494596 5.904087 2.432130 3.594391 42 H 5.717105 6.035002 3.829525 2.538846 3.748432 26 27 28 29 30 26 C 0.000000 27 C 1.392224 0.000000 28 C 2.432310 1.398496 0.000000 29 C 2.807223 2.414498 1.398675 0.000000 30 C 2.423403 2.781200 2.425045 1.405298 0.000000 31 C 1.403584 2.406885 2.795519 2.419328 1.385915 32 H 2.153655 3.388671 3.880794 3.404296 2.146290 33 H 3.415599 3.866508 3.398100 2.146001 1.085522 34 O 4.168138 3.696202 2.447393 1.364078 2.342989 35 C 5.056086 4.231493 2.834591 2.389096 3.649603 36 H 5.116999 4.164150 2.826088 2.720604 4.027301 37 H 5.115529 4.163605 2.826258 2.719737 4.025184 38 H 6.030680 5.291360 3.901284 3.264467 4.355236 39 H 3.405733 2.149967 1.083808 2.167908 3.416074 40 H 2.150313 1.087676 2.147672 3.395445 3.868861 41 H 2.163515 2.623830 4.020811 4.823864 4.586219 42 H 3.995249 4.735787 6.081057 6.714883 6.210947 31 32 33 34 35 31 C 0.000000 32 H 1.085285 0.000000 33 H 2.160380 2.495713 0.000000 34 O 3.624450 4.488451 2.525565 0.000000 35 C 4.806516 5.760890 3.942553 1.418727 0.000000 36 H 5.046521 6.040705 4.448635 2.089145 1.098099 37 H 5.044354 6.037294 4.445729 2.089037 1.098056 38 H 5.625345 6.501277 4.406839 2.013257 1.091490 39 H 3.879183 4.964424 4.301977 2.743100 2.550025 40 H 3.395814 4.290573 4.954114 4.586342 4.884535 41 H 3.440448 3.786161 5.556121 6.178913 6.847790 42 H 4.917393 4.835970 7.021066 8.059257 8.840839 36 37 38 39 40 36 H 0.000000 37 H 1.789554 0.000000 38 H 1.785598 1.785632 0.000000 39 H 2.345688 2.346701 3.633993 0.000000 40 H 4.683924 4.683381 5.973257 2.458790 0.000000 41 H 6.751712 6.743757 7.895106 4.680709 2.364473 42 H 8.642906 8.892573 9.853398 6.778926 4.514660 41 42 41 H 0.000000 42 H 2.354869 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 -1.421306 0.556261 0.290132 2 8 0 -0.044640 0.547977 -0.088064 3 6 0 0.738785 -0.173764 0.863835 4 8 0 0.293408 -1.513734 0.973068 5 6 0 -1.065451 -1.619118 1.403851 6 6 0 -1.948841 -0.872398 0.410023 7 1 0 -1.883327 -1.366405 -0.568393 8 8 0 -3.296029 -0.844923 0.874471 9 6 0 -4.174973 -0.140521 0.006966 10 6 0 -3.709147 1.291752 -0.316682 11 6 0 -2.230768 1.324348 -0.738729 12 8 0 -1.844719 2.696039 -0.795826 13 1 0 -0.872906 2.706501 -0.806621 14 1 0 -2.115868 0.847468 -1.722263 15 8 0 -3.900553 2.076091 0.848943 16 1 0 -3.369793 2.879006 0.701458 17 1 0 -4.329588 1.662721 -1.145182 18 8 0 -4.340722 -0.793702 -1.226224 19 6 0 -4.990989 -2.054477 -1.126788 20 1 0 -4.414381 -2.760496 -0.517939 21 1 0 -5.993842 -1.945861 -0.687733 22 1 0 -5.083892 -2.439533 -2.144706 23 1 0 -5.120196 -0.096357 0.563511 24 1 0 -1.192256 -1.189610 2.410262 25 1 0 -1.300392 -2.685494 1.446101 26 6 0 2.171279 -0.170201 0.411283 27 6 0 3.160869 0.445879 1.172495 28 6 0 4.495364 0.459851 0.754499 29 6 0 4.842531 -0.157270 -0.451705 30 6 0 3.849969 -0.781874 -1.226013 31 6 0 2.532105 -0.786383 -0.797094 32 1 0 1.767105 -1.271509 -1.394817 33 1 0 4.143287 -1.255341 -2.157759 34 8 0 6.106445 -0.208904 -0.962159 35 6 0 7.154484 0.400864 -0.225556 36 1 0 6.987722 1.479306 -0.103192 37 1 0 7.273431 -0.059745 0.764100 38 1 0 8.062874 0.240722 -0.809108 39 1 0 5.242231 0.946924 1.370606 40 1 0 2.898027 0.926444 2.112181 41 1 0 0.627865 0.321492 1.845475 42 1 0 -1.535103 1.051305 1.267243 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7192452 0.1153654 0.1097462 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 1915.8404858971 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-13362/537418/Gau-20642.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) = -1110.14334043 A.U. after 1 cycles NFock= 1 Conv=0.34D-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 7.79D+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= 3.40D+01 1.38D+00. 126 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 3.08D-01 7.68D-02. 126 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 8.94D-04 2.64D-03. 126 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 1.08D-06 7.79D-05. 94 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 8.44D-10 2.27D-06. 6 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 6.27D-13 7.43D-08. 3 vectors produced by pass 7 Test12= 2.38D-14 1.00D-09 XBig12= 5.27D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 739 with 129 vectors. Isotropic polarizability for W= 0.000000 178.36 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 -- -19.18102 -19.16393 -19.16049 -19.16006 -19.15985 Alpha occ. eigenvalues -- -19.15760 -19.14092 -10.29173 -10.28595 -10.25053 Alpha occ. eigenvalues -- -10.24406 -10.24068 -10.23895 -10.23857 -10.23805 Alpha occ. eigenvalues -- -10.23737 -10.23154 -10.19610 -10.19082 -10.19034 Alpha occ. eigenvalues -- -10.18979 -10.18571 -1.08385 -1.07316 -1.06696 Alpha occ. eigenvalues -- -1.03947 -1.01487 -1.01154 -1.00528 -0.85610 Alpha occ. eigenvalues -- -0.80559 -0.77603 -0.76215 -0.74818 -0.71681 Alpha occ. eigenvalues -- -0.70604 -0.67418 -0.66566 -0.63417 -0.61764 Alpha occ. eigenvalues -- -0.60514 -0.58134 -0.57171 -0.54058 -0.53117 Alpha occ. eigenvalues -- -0.52764 -0.52133 -0.50984 -0.50144 -0.48683 Alpha occ. eigenvalues -- -0.48023 -0.47125 -0.47076 -0.46340 -0.45751 Alpha occ. eigenvalues -- -0.44880 -0.44677 -0.43016 -0.42654 -0.42405 Alpha occ. eigenvalues -- -0.41797 -0.40853 -0.39913 -0.38983 -0.38839 Alpha occ. eigenvalues -- -0.37817 -0.36929 -0.36004 -0.35621 -0.34484 Alpha occ. eigenvalues -- -0.33971 -0.32878 -0.32760 -0.32044 -0.30728 Alpha occ. eigenvalues -- -0.28916 -0.28522 -0.28075 -0.27413 -0.26267 Alpha occ. eigenvalues -- -0.25597 -0.25197 -0.22152 Alpha virt. eigenvalues -- -0.00169 0.00304 0.06782 0.08634 0.09425 Alpha virt. eigenvalues -- 0.09555 0.10416 0.10538 0.11539 0.12044 Alpha virt. eigenvalues -- 0.12929 0.13275 0.13739 0.14453 0.15162 Alpha virt. eigenvalues -- 0.15360 0.15446 0.15664 0.16284 0.16490 Alpha virt. eigenvalues -- 0.17285 0.17741 0.17808 0.18366 0.18593 Alpha virt. eigenvalues -- 0.19053 0.19916 0.20874 0.21449 0.22700 Alpha virt. eigenvalues -- 0.23728 0.24192 0.24873 0.25532 0.26749 Alpha virt. eigenvalues -- 0.27209 0.27848 0.29494 0.31272 0.31551 Alpha virt. eigenvalues -- 0.32133 0.33279 0.35469 0.36609 0.37319 Alpha virt. eigenvalues -- 0.47668 0.50396 0.50455 0.50901 0.52135 Alpha virt. eigenvalues -- 0.52474 0.53120 0.53491 0.54040 0.54207 Alpha virt. eigenvalues -- 0.55133 0.55483 0.55706 0.55882 0.56671 Alpha virt. eigenvalues -- 0.58736 0.58926 0.59364 0.60087 0.60278 Alpha virt. eigenvalues -- 0.61426 0.62115 0.63116 0.63780 0.64495 Alpha virt. eigenvalues -- 0.65008 0.65789 0.66598 0.67162 0.68410 Alpha virt. eigenvalues -- 0.69874 0.70827 0.71454 0.73197 0.73955 Alpha virt. eigenvalues -- 0.75254 0.76847 0.77864 0.79156 0.79656 Alpha virt. eigenvalues -- 0.81177 0.81656 0.82781 0.83576 0.83859 Alpha virt. eigenvalues -- 0.84271 0.84606 0.85277 0.85545 0.85789 Alpha virt. eigenvalues -- 0.86820 0.87552 0.88092 0.88399 0.89356 Alpha virt. eigenvalues -- 0.90604 0.91099 0.92146 0.92528 0.93024 Alpha virt. eigenvalues -- 0.93533 0.94080 0.95510 0.95882 0.97934 Alpha virt. eigenvalues -- 0.98487 1.00521 1.01029 1.02089 1.03261 Alpha virt. eigenvalues -- 1.03441 1.05024 1.05123 1.06683 1.07944 Alpha virt. eigenvalues -- 1.09378 1.10366 1.13038 1.15119 1.15571 Alpha virt. eigenvalues -- 1.16923 1.18151 1.18281 1.19460 1.20827 Alpha virt. eigenvalues -- 1.22701 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0.282336 -0.043051 -0.004518 30 C 0.508933 -0.041938 0.345283 -0.054094 0.004238 0.000029 31 C 4.955643 0.357154 -0.039669 0.003073 -0.000124 0.000000 32 H 0.357154 0.579912 -0.005918 -0.000056 0.000003 -0.000000 33 H -0.039669 -0.005918 0.585451 0.000069 -0.000217 0.000029 34 O 0.003073 -0.000056 0.000069 8.195138 0.248007 -0.035333 35 C -0.000124 0.000003 -0.000217 0.248007 4.894920 0.362740 36 H 0.000000 -0.000000 0.000029 -0.035333 0.362740 0.598952 37 H -0.000000 -0.000000 0.000030 -0.035279 0.362959 -0.049320 38 H 0.000004 -0.000000 -0.000030 -0.033447 0.386529 -0.031722 39 H 0.000754 0.000016 -0.000162 -0.007825 0.006228 0.001797 40 H 0.006300 -0.000184 0.000017 -0.000050 -0.000007 0.000002 41 H 0.009210 0.000416 0.000002 -0.000000 0.000000 -0.000000 42 H 0.000074 0.000018 -0.000000 -0.000000 0.000000 -0.000000 37 38 39 40 41 42 1 C 0.000000 -0.000000 -0.000000 -0.000018 -0.010151 0.336593 2 O -0.000000 0.000000 0.000000 0.000089 -0.057454 -0.043105 3 C 0.000000 -0.000000 -0.000157 -0.010391 0.355488 -0.005254 4 O 0.000000 0.000000 0.000000 0.000078 -0.056642 -0.001584 5 C -0.000000 -0.000000 -0.000000 -0.000015 -0.009426 -0.008998 6 C -0.000000 0.000000 0.000000 -0.000001 -0.001941 -0.054923 7 H -0.000000 0.000000 0.000000 0.000000 0.000445 0.007195 8 O 0.000000 0.000000 -0.000000 -0.000000 0.000056 0.004930 9 C 0.000000 0.000000 0.000000 -0.000000 0.000001 -0.001358 10 C 0.000000 -0.000000 -0.000000 0.000000 0.000040 -0.007158 11 C -0.000000 0.000000 0.000000 0.000000 -0.000011 -0.043619 12 O -0.000000 0.000000 0.000000 -0.000000 -0.000013 0.000245 13 H 0.000000 0.000000 0.000000 0.000000 0.000051 -0.000443 14 H -0.000000 0.000000 0.000000 -0.000000 0.000022 0.007359 15 O -0.000000 0.000000 0.000000 0.000000 -0.000009 0.014110 16 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.001621 17 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000354 18 O 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000086 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 -0.000002 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 -0.000193 24 H -0.000000 0.000000 0.000000 0.000003 0.013267 0.007107 25 H 0.000000 0.000000 0.000000 0.000000 -0.000283 -0.000117 26 C -0.000002 -0.000000 0.003341 -0.038670 -0.055677 -0.000299 27 C -0.000166 0.000002 -0.036645 0.348597 -0.007759 -0.000024 28 C 0.004809 0.000225 0.352686 -0.041239 0.000199 0.000000 29 C -0.004500 0.003214 -0.045328 0.002954 -0.000033 -0.000000 30 C 0.000034 -0.000112 0.004389 0.000512 -0.000063 0.000000 31 C -0.000000 0.000004 0.000754 0.006300 0.009210 0.000074 32 H -0.000000 -0.000000 0.000016 -0.000184 0.000416 0.000018 33 H 0.000030 -0.000030 -0.000162 0.000017 0.000002 -0.000000 34 O -0.035279 -0.033447 -0.007825 -0.000050 -0.000000 -0.000000 35 C 0.362959 0.386529 0.006228 -0.000007 0.000000 0.000000 36 H -0.049320 -0.031722 0.001797 0.000002 -0.000000 -0.000000 37 H 0.597842 -0.031626 0.001804 0.000002 0.000000 0.000000 38 H -0.031626 0.535730 -0.000107 -0.000000 -0.000000 0.000000 39 H 0.001804 -0.000107 0.592149 -0.005330 -0.000003 0.000000 40 H 0.000002 -0.000000 -0.005330 0.598792 0.007958 0.000003 41 H 0.000000 -0.000000 -0.000003 0.007958 0.688139 0.013577 42 H 0.000000 0.000000 0.000000 0.000003 0.013577 0.637819 Mulliken charges: 1 1 C 0.106531 2 O -0.527191 3 C 0.281094 4 O -0.480782 5 C -0.063112 6 C 0.121851 7 H 0.146943 8 O -0.501821 9 C 0.335777 10 C 0.112067 11 C 0.089715 12 O -0.658564 13 H 0.414049 14 H 0.145608 15 O -0.647243 16 H 0.412241 17 H 0.144255 18 O -0.479209 19 C -0.206052 20 H 0.154214 21 H 0.139326 22 H 0.161701 23 H 0.144583 24 H 0.139790 25 H 0.161318 26 C 0.144023 27 C -0.195237 28 C -0.199368 29 C 0.380293 30 C -0.176729 31 C -0.152200 32 H 0.144999 33 H 0.140800 34 O -0.504793 35 C -0.215884 36 H 0.152692 37 H 0.153411 38 H 0.171340 39 H 0.132392 40 H 0.130596 41 H 0.110596 42 H 0.135983 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242513 2 O -0.527191 3 C 0.391689 4 O -0.480782 5 C 0.237995 6 C 0.268793 8 O -0.501821 9 C 0.480360 10 C 0.256322 11 C 0.235323 12 O -0.244516 15 O -0.235002 18 O -0.479209 19 C 0.249188 26 C 0.144023 27 C -0.064640 28 C -0.066977 29 C 0.380293 30 C -0.035929 31 C -0.007200 34 O -0.504793 35 C 0.261559 APT charges: 1 1 C 0.400724 2 O -0.909622 3 C 1.173545 4 O -0.831953 5 C 0.521751 6 C 0.385274 7 H -0.043230 8 O -0.822516 9 C 0.936856 10 C 0.402033 11 C 0.390950 12 O -0.631278 13 H 0.280089 14 H -0.047661 15 O -0.624242 16 H 0.305330 17 H -0.078392 18 O -0.814944 19 C 0.535441 20 H -0.036879 21 H -0.062301 22 H -0.021836 23 H -0.073391 24 H -0.060216 25 H -0.043477 26 C -0.202305 27 C 0.088018 28 C -0.199161 29 C 0.679138 30 C -0.159901 31 C 0.073301 32 H 0.046133 33 H 0.035681 34 O -0.953819 35 C 0.573297 36 H -0.046961 37 H -0.046663 38 H -0.015541 39 H 0.031307 40 H 0.021549 41 H -0.106753 42 H -0.047376 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.353348 2 O -0.909622 3 C 1.066791 4 O -0.831953 5 C 0.418058 6 C 0.342044 8 O -0.822516 9 C 0.863465 10 C 0.323641 11 C 0.343288 12 O -0.351189 15 O -0.318912 18 O -0.814944 19 C 0.414425 26 C -0.202305 27 C 0.109568 28 C -0.167854 29 C 0.679138 30 C -0.124221 31 C 0.119434 34 O -0.953819 35 C 0.464132 Electronic spatial extent (au): = 9751.8804 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0768 Y= -0.0921 Z= 0.4619 Tot= 2.1296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -109.6919 YY= -126.3236 ZZ= -127.9793 XY= 15.3553 XZ= 8.7850 YZ= 4.0650 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.6397 YY= -4.9920 ZZ= -6.6477 XY= 15.3553 XZ= 8.7850 YZ= 4.0650 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.5705 YYY= 4.3181 ZZZ= -0.9440 XYY= -23.7725 XXY= -2.9528 XXZ= 3.3683 XZZ= 0.5913 YZZ= -1.7016 YYZ= -2.9591 XYZ= 3.6122 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8843.3632 YYYY= -1199.3402 ZZZZ= -733.1678 XXXY= 427.4185 XXXZ= 249.5196 YYYX= 35.7940 YYYZ= 26.0889 ZZZX= -2.4473 ZZZY= 12.4466 XXYY= -1927.2196 XXZZ= -1938.3664 YYZZ= -323.8677 XXYZ= 31.1131 YYXZ= 2.1205 ZZXY= 14.0285 N-N= 1.915840485897D+03 E-N=-6.425085713550D+03 KE= 1.100356391357D+03 Exact polarizability: 249.010 13.145 139.590 -4.450 16.616 146.467 Approx polarizability: 300.509 15.147 206.108 -14.533 36.471 245.221 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 --- -3.9929 -1.3677 0.0001 0.0006 0.0021 2.4544 Low frequencies --- 16.4635 31.6137 42.1886 Diagonal vibrational polarizability: 76.2357373 78.8664365 55.9093105 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 -- 16.4550 31.6132 42.1885 Red. masses -- 3.5665 5.0596 5.2377 Frc consts -- 0.0006 0.0030 0.0055 IR Inten -- 0.5447 0.1561 0.0149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 0.04 0.07 0.02 -0.03 0.03 2 8 -0.01 0.03 -0.02 -0.00 0.07 0.10 0.03 -0.07 0.08 3 6 0.00 0.05 -0.01 0.00 0.07 0.10 -0.00 -0.09 0.09 4 8 0.02 0.05 0.01 -0.00 0.07 0.12 -0.05 -0.08 0.09 5 6 0.02 0.04 0.02 -0.01 0.06 0.09 -0.06 -0.03 0.07 6 6 0.01 0.01 0.02 0.02 0.03 0.05 -0.02 -0.02 0.04 7 1 0.01 -0.00 0.03 0.09 0.03 0.05 -0.01 -0.03 0.05 8 8 0.01 0.01 0.02 -0.01 -0.01 -0.03 -0.03 0.04 0.00 9 6 -0.00 -0.02 0.01 0.02 -0.04 -0.08 0.02 0.05 -0.04 10 6 -0.02 -0.03 -0.02 -0.01 -0.02 -0.03 0.07 0.02 -0.08 11 6 -0.02 -0.01 -0.02 0.01 0.04 0.05 0.09 -0.04 -0.02 12 8 -0.04 -0.01 -0.05 -0.04 0.05 0.10 0.14 -0.06 -0.06 13 1 -0.04 0.00 -0.06 -0.04 0.09 0.12 0.14 -0.09 -0.02 14 1 -0.02 -0.03 -0.02 0.07 0.06 0.05 0.11 -0.08 -0.00 15 8 -0.03 -0.00 -0.04 -0.10 -0.05 -0.02 0.05 0.07 -0.11 16 1 -0.04 0.00 -0.05 -0.12 -0.03 0.03 0.09 0.05 -0.13 17 1 -0.03 -0.05 -0.02 0.02 -0.02 -0.05 0.11 0.01 -0.11 18 8 -0.00 -0.05 0.03 0.15 -0.03 -0.11 0.03 0.01 -0.02 19 6 0.02 -0.06 0.06 0.22 -0.07 -0.19 -0.03 0.04 0.00 20 1 0.03 -0.04 0.07 0.22 -0.05 -0.16 -0.08 0.04 0.05 21 1 0.02 -0.06 0.07 0.18 -0.14 -0.26 -0.04 0.10 -0.04 22 1 0.01 -0.08 0.07 0.32 -0.05 -0.20 -0.01 0.01 0.01 23 1 0.00 -0.02 0.02 -0.02 -0.09 -0.16 0.01 0.10 -0.07 24 1 0.03 0.06 0.02 -0.04 0.08 0.08 -0.06 -0.01 0.06 25 1 0.04 0.04 0.04 0.00 0.06 0.11 -0.09 -0.02 0.09 26 6 0.00 0.06 -0.02 -0.01 0.04 0.06 -0.01 -0.10 0.09 27 6 0.04 -0.11 0.07 0.03 0.03 0.01 0.02 -0.17 0.12 28 6 0.04 -0.14 0.08 0.02 -0.01 -0.04 -0.00 -0.11 0.06 29 6 0.00 0.01 -0.01 -0.04 -0.04 -0.05 -0.05 0.04 -0.02 30 6 -0.03 0.19 -0.10 -0.09 -0.03 0.00 -0.06 0.09 -0.04 31 6 -0.03 0.21 -0.11 -0.07 0.01 0.06 -0.04 0.02 0.02 32 1 -0.06 0.34 -0.18 -0.11 0.02 0.10 -0.06 0.08 -0.00 33 1 -0.06 0.30 -0.17 -0.14 -0.06 0.00 -0.09 0.20 -0.10 34 8 0.00 0.00 -0.01 -0.07 -0.09 -0.10 -0.07 0.16 -0.11 35 6 0.04 -0.18 0.09 -0.02 -0.10 -0.15 -0.07 0.19 -0.14 36 1 0.12 -0.19 0.25 0.01 -0.09 -0.16 -0.16 0.17 -0.03 37 1 0.00 -0.34 0.02 0.01 -0.09 -0.15 0.06 0.12 -0.19 38 1 0.03 -0.16 0.07 -0.05 -0.14 -0.18 -0.10 0.33 -0.23 39 1 0.07 -0.27 0.15 0.05 -0.02 -0.08 0.01 -0.15 0.08 40 1 0.06 -0.23 0.14 0.08 0.05 0.01 0.05 -0.27 0.18 41 1 0.01 0.06 -0.02 0.03 0.08 0.10 -0.00 -0.09 0.09 42 1 -0.01 0.03 -0.02 -0.05 0.04 0.07 -0.00 -0.01 0.01 4 5 6 A A A Frequencies -- 80.0367 85.7420 93.8347 Red. masses -- 3.4969 5.1713 3.6023 Frc consts -- 0.0132 0.0224 0.0187 IR Inten -- 0.7488 1.4840 4.9766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.02 -0.05 -0.08 -0.00 0.03 -0.03 2 8 -0.02 -0.02 -0.05 -0.03 -0.11 -0.14 -0.00 0.04 -0.04 3 6 -0.02 -0.05 -0.07 -0.03 0.03 -0.04 0.01 0.07 -0.03 4 8 -0.05 -0.04 -0.09 -0.01 0.04 0.14 0.02 0.07 0.01 5 6 -0.03 -0.00 -0.03 -0.02 0.08 0.14 0.02 0.05 0.00 6 6 -0.04 0.04 0.02 -0.02 -0.04 0.04 0.02 0.02 -0.02 7 1 -0.09 0.04 0.01 0.01 -0.13 0.09 0.04 0.01 -0.01 8 8 -0.02 0.09 0.06 -0.03 -0.03 0.02 0.02 -0.02 -0.02 9 6 -0.02 0.05 0.03 -0.01 0.01 0.04 -0.01 -0.03 -0.00 10 6 -0.02 0.05 0.01 -0.00 0.02 0.12 -0.03 -0.02 0.02 11 6 -0.02 0.04 0.01 -0.06 -0.06 -0.06 -0.04 0.02 -0.01 12 8 -0.02 0.04 0.01 0.01 -0.09 -0.15 -0.08 0.03 -0.01 13 1 -0.02 0.04 -0.02 0.01 -0.14 -0.23 -0.08 0.06 -0.03 14 1 -0.03 0.04 0.00 -0.19 -0.11 -0.04 -0.05 0.03 -0.02 15 8 -0.03 0.06 -0.00 0.19 -0.06 0.21 -0.02 -0.05 0.04 16 1 -0.02 0.06 -0.01 0.16 -0.05 0.17 -0.06 -0.03 0.04 17 1 -0.02 0.03 0.00 -0.08 0.12 0.23 -0.05 -0.01 0.04 18 8 0.04 0.02 0.04 0.05 0.11 -0.02 -0.02 -0.02 -0.01 19 6 0.31 -0.12 0.07 0.10 0.07 -0.18 -0.08 0.02 -0.02 20 1 0.53 -0.03 -0.05 0.11 0.03 -0.23 -0.14 -0.00 0.02 21 1 0.35 -0.34 0.23 0.08 -0.02 -0.20 -0.09 0.07 -0.07 22 1 0.23 -0.08 0.06 0.15 0.18 -0.22 -0.05 0.00 -0.02 23 1 -0.03 0.04 0.00 -0.03 -0.05 0.01 0.00 -0.05 0.01 24 1 0.03 -0.01 -0.01 -0.04 0.19 0.08 0.01 0.07 -0.01 25 1 -0.07 0.01 -0.03 -0.01 0.08 0.26 0.04 0.05 0.02 26 6 -0.02 -0.06 -0.05 -0.03 0.01 -0.03 0.02 0.03 -0.01 27 6 -0.04 -0.08 -0.01 -0.03 0.00 -0.01 0.04 -0.08 0.05 28 6 -0.03 -0.06 0.02 -0.03 0.00 0.00 0.06 -0.16 0.09 29 6 0.00 -0.03 0.01 -0.02 0.02 -0.00 0.05 -0.12 0.07 30 6 0.02 -0.03 -0.02 -0.01 0.02 -0.02 0.03 -0.03 0.02 31 6 0.01 -0.04 -0.05 -0.02 0.02 -0.03 0.01 0.05 -0.02 32 1 0.03 -0.04 -0.08 -0.01 0.03 -0.05 -0.00 0.13 -0.06 33 1 0.05 -0.01 -0.02 -0.00 0.03 -0.02 0.02 -0.01 0.01 34 8 0.01 0.00 0.04 -0.01 0.03 0.01 0.05 -0.16 0.08 35 6 -0.03 0.10 0.03 -0.02 0.01 0.04 -0.01 0.21 -0.13 36 1 -0.12 0.08 0.01 -0.02 0.00 0.06 -0.27 0.19 -0.29 37 1 0.00 0.12 0.04 -0.04 -0.01 0.03 0.22 0.40 -0.07 38 1 -0.02 0.16 0.03 -0.01 0.01 0.05 -0.04 0.34 -0.21 39 1 -0.05 -0.07 0.05 -0.04 -0.00 0.01 0.07 -0.24 0.13 40 1 -0.07 -0.10 -0.01 -0.04 -0.00 -0.02 0.05 -0.11 0.07 41 1 -0.01 -0.07 -0.06 -0.04 0.16 -0.11 0.01 0.10 -0.04 42 1 0.03 0.04 -0.01 0.05 0.01 -0.10 0.01 0.03 -0.03 7 8 9 A A A Frequencies -- 113.0833 139.2985 157.6388 Red. masses -- 2.0624 2.7049 4.6458 Frc consts -- 0.0155 0.0309 0.0680 IR Inten -- 0.7721 1.4846 0.3571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.02 0.09 -0.03 2 8 0.01 0.03 0.04 0.01 -0.08 -0.08 0.04 0.06 0.00 3 6 -0.00 0.03 0.05 0.02 0.00 -0.03 0.01 0.00 0.01 4 8 0.02 0.02 0.00 -0.01 0.02 0.13 -0.02 0.01 -0.03 5 6 0.01 -0.04 -0.07 -0.02 0.09 0.10 -0.02 0.04 -0.06 6 6 0.02 -0.02 -0.07 0.00 -0.00 0.01 0.01 0.08 -0.04 7 1 0.03 0.01 -0.08 0.05 -0.06 0.04 0.02 0.11 -0.06 8 8 0.02 -0.05 -0.07 -0.01 -0.01 -0.04 0.02 0.02 -0.03 9 6 -0.01 0.01 0.01 -0.01 -0.00 -0.04 -0.02 -0.01 -0.01 10 6 0.01 0.00 0.01 -0.01 -0.00 -0.03 -0.03 -0.01 0.03 11 6 0.01 -0.02 -0.02 0.01 0.04 0.01 -0.04 0.04 -0.04 12 8 0.03 -0.02 -0.05 -0.02 0.06 0.14 -0.18 0.07 -0.14 13 1 0.03 -0.04 -0.02 -0.02 0.08 0.12 -0.18 0.18 -0.25 14 1 -0.01 -0.03 -0.02 0.04 0.12 -0.03 -0.07 0.00 -0.02 15 8 0.06 0.00 0.02 -0.07 -0.02 -0.04 0.01 -0.08 0.09 16 1 0.06 -0.00 0.00 -0.06 -0.02 0.00 -0.09 -0.02 0.08 17 1 0.00 0.02 0.03 0.01 -0.01 -0.06 -0.06 0.04 0.08 18 8 -0.12 0.05 -0.00 -0.07 -0.00 -0.03 -0.03 -0.01 -0.00 19 6 0.06 -0.04 0.04 -0.05 -0.01 0.00 -0.00 -0.02 0.02 20 1 0.40 -0.10 -0.36 0.18 -0.14 -0.36 -0.04 0.04 0.14 21 1 0.24 -0.23 0.51 0.13 -0.07 0.44 -0.05 -0.02 -0.09 22 1 -0.35 0.16 -0.00 -0.47 0.18 -0.03 0.12 -0.11 0.04 23 1 0.03 0.02 0.07 -0.00 0.01 -0.02 -0.01 -0.03 0.01 24 1 -0.05 -0.08 -0.05 -0.05 0.19 0.05 -0.03 0.01 -0.05 25 1 0.04 -0.04 -0.12 -0.03 0.09 0.21 -0.06 0.04 -0.10 26 6 -0.00 0.04 0.06 0.02 -0.05 -0.03 0.04 -0.07 0.08 27 6 0.02 0.03 0.05 0.02 -0.04 -0.02 0.05 -0.09 0.08 28 6 0.01 0.01 0.02 0.02 -0.02 -0.01 0.05 -0.07 0.06 29 6 -0.02 -0.00 0.02 0.04 0.01 -0.02 0.02 0.00 0.01 30 6 -0.04 0.01 0.03 0.05 -0.03 -0.02 0.04 -0.11 0.09 31 6 -0.03 0.04 0.05 0.05 -0.05 -0.02 0.05 -0.15 0.12 32 1 -0.05 0.05 0.07 0.06 -0.07 -0.03 0.05 -0.20 0.16 33 1 -0.06 0.01 0.03 0.06 -0.02 -0.02 0.03 -0.13 0.10 34 8 -0.03 -0.04 -0.01 0.04 0.07 -0.03 -0.02 0.20 -0.13 35 6 -0.01 -0.02 -0.06 0.03 0.01 0.04 0.05 -0.06 -0.02 36 1 -0.00 -0.02 -0.08 0.04 -0.00 0.13 0.11 -0.09 0.33 37 1 0.03 0.01 -0.05 0.01 -0.08 0.00 0.10 -0.37 -0.17 38 1 -0.03 -0.04 -0.09 0.04 0.05 0.04 0.00 0.09 -0.14 39 1 0.03 -0.00 0.01 0.00 -0.01 -0.01 0.05 -0.05 0.04 40 1 0.04 0.04 0.05 0.01 -0.05 -0.03 0.06 -0.09 0.08 41 1 -0.03 0.01 0.05 0.04 0.11 -0.08 -0.01 -0.01 0.02 42 1 -0.05 -0.04 -0.01 0.07 -0.00 -0.03 0.02 0.10 -0.03 10 11 12 A A A Frequencies -- 161.9661 189.8981 204.4232 Red. masses -- 2.9964 3.6829 3.9670 Frc consts -- 0.0463 0.0782 0.0977 IR Inten -- 0.2210 7.7926 4.7150 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.12 -0.05 -0.07 -0.01 0.02 -0.04 -0.08 2 8 0.01 -0.07 -0.12 -0.04 -0.06 -0.03 -0.01 -0.08 -0.16 3 6 -0.02 0.04 -0.01 -0.00 0.01 0.00 -0.03 0.02 -0.06 4 8 0.01 0.03 0.07 0.01 0.00 0.04 0.05 -0.00 -0.06 5 6 -0.02 0.00 -0.05 -0.01 -0.04 -0.01 0.05 -0.07 -0.07 6 6 0.01 -0.03 -0.10 -0.04 -0.07 -0.02 0.00 -0.03 -0.00 7 1 -0.01 -0.06 -0.09 -0.05 -0.07 -0.02 -0.12 -0.05 -0.00 8 8 0.02 0.01 -0.06 -0.05 -0.05 -0.01 0.05 0.05 0.13 9 6 0.02 0.02 -0.04 -0.08 0.03 0.07 0.05 -0.02 0.07 10 6 0.03 0.02 -0.02 -0.07 0.02 0.03 -0.02 -0.01 0.01 11 6 0.03 0.05 -0.04 -0.06 -0.05 0.03 -0.03 -0.00 -0.02 12 8 0.05 0.06 0.14 0.00 -0.07 0.03 -0.03 0.00 0.05 13 1 0.05 0.04 0.17 0.00 -0.12 0.04 -0.03 0.01 0.02 14 1 0.02 0.17 -0.10 -0.11 -0.04 0.02 -0.06 0.06 -0.05 15 8 0.08 -0.05 0.03 -0.11 0.15 -0.07 -0.05 0.08 -0.06 16 1 0.12 -0.07 0.08 -0.04 0.09 -0.11 0.00 0.04 -0.09 17 1 0.01 0.07 0.02 -0.05 -0.05 -0.02 -0.04 -0.10 -0.01 18 8 -0.03 -0.03 -0.01 -0.14 0.11 0.02 0.19 -0.04 0.07 19 6 0.04 -0.06 0.14 0.07 0.00 -0.07 -0.03 0.07 -0.07 20 1 -0.07 0.17 0.51 0.01 0.17 0.18 -0.05 -0.19 -0.36 21 1 -0.09 -0.01 -0.18 -0.09 -0.15 -0.40 0.09 0.17 0.16 22 1 0.37 -0.35 0.22 0.48 -0.10 -0.06 -0.32 0.32 -0.14 23 1 0.03 0.05 -0.01 -0.05 0.01 0.12 0.01 -0.07 0.01 24 1 -0.12 0.01 -0.07 -0.06 -0.05 -0.01 0.05 -0.14 -0.04 25 1 0.01 -0.00 -0.05 0.04 -0.05 -0.01 0.08 -0.07 -0.14 26 6 -0.02 0.03 0.04 0.03 0.02 0.02 -0.01 0.06 0.05 27 6 -0.02 0.02 0.04 0.05 0.01 0.02 -0.02 0.03 0.07 28 6 -0.02 0.01 0.03 0.07 0.01 0.03 -0.01 -0.00 0.08 29 6 -0.04 0.00 0.02 0.08 0.02 0.03 -0.04 0.01 0.07 30 6 -0.05 0.01 0.03 0.07 0.01 0.04 -0.04 -0.01 0.08 31 6 -0.04 0.02 0.04 0.07 0.02 0.04 -0.03 0.01 0.08 32 1 -0.06 0.03 0.05 0.08 0.01 0.02 -0.04 0.01 0.10 33 1 -0.06 0.01 0.02 0.07 0.01 0.05 -0.03 -0.03 0.09 34 8 -0.06 -0.00 -0.01 0.06 0.02 -0.03 -0.08 0.03 -0.03 35 6 -0.04 -0.02 -0.02 0.15 -0.03 -0.10 0.00 -0.05 -0.09 36 1 -0.02 -0.02 -0.01 0.19 -0.03 -0.05 0.01 -0.07 0.07 37 1 -0.02 -0.03 -0.03 0.23 -0.07 -0.13 0.13 -0.17 -0.16 38 1 -0.05 -0.02 -0.05 0.09 -0.04 -0.20 -0.07 0.03 -0.22 39 1 -0.01 -0.00 0.02 0.07 0.01 0.04 0.01 -0.02 0.07 40 1 -0.01 0.03 0.04 0.06 0.02 0.02 -0.02 0.04 0.07 41 1 -0.09 0.12 -0.06 -0.02 0.05 -0.02 -0.15 0.06 -0.09 42 1 0.05 -0.06 -0.10 -0.03 -0.09 0.00 0.09 -0.03 -0.08 13 14 15 A A A Frequencies -- 215.0853 230.2328 262.4409 Red. masses -- 3.1736 3.1376 1.5070 Frc consts -- 0.0865 0.0980 0.0612 IR Inten -- 4.7801 6.9940 7.8334 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.07 -0.03 0.02 0.02 0.01 0.02 2 8 0.01 -0.08 -0.01 -0.07 0.09 0.03 0.01 -0.06 0.01 3 6 -0.02 -0.09 0.01 -0.03 0.05 -0.04 0.00 -0.04 0.02 4 8 -0.07 -0.08 -0.01 -0.06 0.05 -0.11 0.01 -0.04 0.06 5 6 -0.08 -0.01 0.00 -0.02 0.05 0.03 -0.02 -0.04 -0.01 6 6 -0.06 0.04 0.02 -0.08 -0.02 0.04 0.00 0.02 -0.00 7 1 -0.10 0.03 0.02 -0.09 -0.06 0.06 0.01 0.05 -0.02 8 8 -0.06 0.09 0.03 -0.09 0.04 0.02 0.00 0.01 -0.01 9 6 -0.03 0.02 -0.06 -0.04 0.01 -0.06 0.01 0.01 -0.01 10 6 0.00 0.01 -0.02 -0.01 0.01 -0.03 0.01 0.01 0.00 11 6 0.00 0.02 -0.02 -0.01 -0.03 -0.01 0.01 0.01 0.01 12 8 -0.05 0.04 -0.02 0.17 -0.07 0.05 -0.04 0.03 -0.03 13 1 -0.06 0.09 -0.10 0.17 -0.23 0.24 -0.04 0.07 -0.14 14 1 0.01 0.03 -0.02 0.00 -0.03 -0.01 0.02 -0.01 0.02 15 8 0.02 -0.09 0.05 0.04 -0.08 0.05 -0.02 -0.01 0.01 16 1 -0.03 -0.05 0.09 0.10 -0.10 0.12 -0.07 0.02 0.01 17 1 0.01 0.09 0.01 -0.01 0.09 0.01 0.03 0.01 -0.01 18 8 0.04 -0.04 -0.03 0.03 -0.06 -0.04 0.00 0.01 -0.01 19 6 -0.02 -0.01 0.03 -0.02 -0.03 0.03 0.00 0.01 0.02 20 1 0.01 -0.05 -0.03 -0.00 -0.05 -0.01 0.01 0.03 0.03 21 1 0.03 0.04 0.14 0.02 0.02 0.11 0.01 0.02 0.03 22 1 -0.15 -0.00 0.04 -0.12 -0.04 0.04 -0.01 -0.01 0.03 23 1 -0.06 0.04 -0.12 -0.07 0.03 -0.12 0.01 0.02 -0.02 24 1 -0.04 -0.00 0.01 0.07 0.11 0.02 -0.06 -0.09 0.01 25 1 -0.14 0.01 0.00 0.01 0.04 0.12 -0.04 -0.04 -0.08 26 6 0.01 -0.04 0.06 -0.02 0.06 -0.04 -0.00 -0.00 -0.00 27 6 0.01 0.01 0.04 -0.01 0.03 -0.02 -0.01 0.06 -0.04 28 6 0.02 0.09 0.02 0.02 -0.02 0.04 -0.01 0.05 -0.03 29 6 0.04 0.08 0.03 0.04 -0.01 0.04 0.00 0.00 -0.00 30 6 0.03 0.12 0.01 0.05 -0.04 0.05 -0.00 0.04 -0.02 31 6 0.04 0.05 0.02 0.03 0.00 -0.00 -0.00 0.03 -0.02 32 1 0.06 0.06 -0.02 0.05 -0.01 -0.01 0.00 0.02 -0.02 33 1 0.04 0.16 -0.01 0.06 -0.07 0.07 -0.00 0.05 -0.03 34 8 0.04 -0.07 0.03 0.02 0.04 -0.02 0.02 -0.07 0.04 35 6 0.15 -0.04 -0.14 0.08 -0.02 -0.06 0.01 -0.01 0.00 36 1 0.35 0.03 -0.48 -0.04 -0.08 0.29 -0.28 -0.10 0.43 37 1 0.05 0.25 0.01 0.35 -0.30 -0.21 0.38 -0.33 -0.19 38 1 0.12 -0.41 -0.07 -0.02 0.28 -0.30 -0.08 0.48 -0.28 39 1 0.00 0.13 0.01 0.01 -0.05 0.07 -0.01 0.02 -0.01 40 1 0.01 -0.00 0.04 -0.02 0.04 -0.03 -0.02 0.07 -0.05 41 1 -0.05 -0.10 0.02 -0.01 -0.00 -0.01 0.01 -0.02 0.01 42 1 0.04 0.05 -0.02 -0.11 -0.02 0.01 0.05 0.02 0.02 16 17 18 A A A Frequencies -- 268.2692 285.0654 313.7437 Red. masses -- 3.7681 3.6343 4.4520 Frc consts -- 0.1598 0.1740 0.2582 IR Inten -- 7.1603 5.7607 1.4664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 -0.06 -0.03 -0.01 -0.07 -0.01 0.04 2 8 0.01 0.04 0.05 -0.04 0.01 0.05 -0.08 0.05 0.07 3 6 -0.00 -0.04 0.00 -0.02 0.07 0.07 -0.03 0.02 -0.01 4 8 -0.03 -0.03 -0.08 -0.01 0.07 0.14 -0.00 0.02 0.10 5 6 0.01 0.06 0.07 -0.09 -0.12 -0.13 -0.02 -0.04 0.00 6 6 -0.01 -0.01 0.03 -0.09 -0.02 -0.06 0.03 -0.06 -0.05 7 1 0.02 -0.07 0.06 -0.24 0.03 -0.09 0.12 -0.02 -0.06 8 8 -0.01 -0.04 0.03 -0.07 0.08 0.07 0.02 -0.16 -0.10 9 6 -0.01 -0.03 0.05 -0.04 0.01 -0.00 0.08 -0.01 -0.03 10 6 0.03 -0.06 -0.04 -0.03 0.00 -0.02 0.00 0.02 0.03 11 6 0.02 -0.02 -0.06 -0.03 -0.02 -0.03 -0.04 0.00 0.01 12 8 -0.18 0.06 0.11 -0.06 -0.01 0.03 -0.08 0.01 -0.02 13 1 -0.18 0.24 0.25 -0.06 0.03 0.15 -0.08 0.06 -0.03 14 1 0.13 0.09 -0.10 -0.00 0.02 -0.05 -0.03 -0.02 0.03 15 8 0.26 0.08 -0.10 0.11 0.03 -0.01 0.05 0.10 -0.02 16 1 0.46 -0.07 -0.25 0.24 -0.06 -0.05 0.11 0.05 -0.09 17 1 -0.02 -0.09 -0.02 -0.05 0.04 0.01 -0.03 -0.03 0.04 18 8 -0.06 -0.01 0.03 0.08 -0.06 0.02 0.17 0.02 -0.05 19 6 -0.01 -0.05 -0.09 -0.01 -0.01 -0.01 0.04 0.10 0.15 20 1 -0.02 -0.06 -0.10 -0.03 -0.09 -0.08 0.02 0.12 0.19 21 1 -0.05 -0.13 -0.16 0.02 0.04 0.04 0.11 0.29 0.27 22 1 0.09 0.02 -0.12 -0.09 0.05 -0.03 -0.14 -0.02 0.22 23 1 0.00 0.00 0.07 -0.09 0.01 -0.07 0.05 -0.08 -0.07 24 1 0.13 0.21 0.02 -0.31 -0.36 -0.05 -0.13 -0.07 -0.00 25 1 -0.05 0.08 0.24 0.03 -0.16 -0.40 0.02 -0.05 -0.04 26 6 -0.01 -0.01 -0.00 0.02 0.03 0.02 -0.07 -0.02 -0.12 27 6 -0.02 0.01 -0.00 0.09 -0.00 -0.03 -0.12 -0.05 -0.06 28 6 -0.02 0.03 0.01 0.07 -0.05 -0.08 -0.08 -0.02 0.06 29 6 -0.01 0.01 0.02 0.07 -0.04 -0.09 -0.00 0.01 0.07 30 6 0.00 0.02 0.00 0.02 -0.03 -0.04 0.05 -0.02 0.03 31 6 -0.00 0.00 -0.01 0.02 0.01 0.02 0.00 -0.04 -0.10 32 1 0.01 -0.00 -0.01 0.01 0.02 0.02 0.07 -0.06 -0.16 33 1 0.02 0.03 0.00 -0.05 -0.05 -0.05 0.14 -0.02 0.05 34 8 -0.01 -0.02 0.02 0.10 0.01 -0.04 -0.01 0.06 0.04 35 6 0.02 -0.01 -0.03 0.00 0.05 0.09 0.11 -0.02 -0.08 36 1 -0.05 -0.04 0.10 -0.05 0.04 0.06 0.27 0.01 -0.14 37 1 0.15 -0.10 -0.08 -0.11 0.06 0.10 0.15 0.03 -0.06 38 1 -0.03 0.11 -0.14 0.08 0.08 0.20 0.04 -0.18 -0.15 39 1 -0.02 0.03 0.01 0.08 -0.05 -0.09 -0.12 -0.01 0.11 40 1 -0.04 0.01 -0.01 0.16 0.02 -0.02 -0.20 -0.07 -0.07 41 1 0.01 -0.11 0.04 0.02 0.13 0.05 0.08 0.05 -0.00 42 1 -0.07 0.02 -0.04 -0.11 -0.06 -0.01 -0.13 -0.06 0.06 19 20 21 A A A Frequencies -- 329.0407 347.8635 382.6539 Red. masses -- 3.3972 4.2985 7.4012 Frc consts -- 0.2167 0.3065 0.6385 IR Inten -- 2.3949 5.3887 2.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.10 0.09 0.01 0.01 0.14 0.08 -0.12 -0.08 2 8 -0.01 -0.00 -0.03 -0.06 -0.12 -0.06 0.11 0.14 0.06 3 6 -0.00 0.04 -0.03 0.00 0.02 -0.05 0.07 0.05 0.02 4 8 0.03 0.05 0.11 0.09 -0.03 -0.05 0.05 0.07 0.06 5 6 -0.02 -0.06 -0.07 0.09 -0.10 0.05 0.05 -0.07 0.01 6 6 0.02 0.11 0.04 -0.02 0.02 0.17 0.05 -0.08 -0.02 7 1 -0.00 0.22 -0.03 0.03 0.08 0.14 -0.12 -0.20 0.03 8 8 0.02 0.03 0.05 -0.10 0.01 -0.00 0.07 0.29 0.08 9 6 -0.01 -0.03 0.04 -0.03 0.05 -0.11 -0.01 0.11 -0.02 10 6 0.05 -0.02 -0.02 0.06 -0.00 -0.06 -0.01 -0.06 -0.10 11 6 0.07 0.04 0.05 0.04 -0.04 0.08 -0.00 -0.18 -0.06 12 8 0.09 0.04 -0.02 -0.11 -0.00 0.02 -0.15 -0.17 0.09 13 1 0.09 0.01 -0.00 -0.12 0.13 -0.35 -0.16 -0.01 0.13 14 1 0.14 -0.01 0.08 0.17 -0.09 0.12 0.02 -0.11 -0.09 15 8 0.05 -0.03 -0.01 0.07 -0.04 -0.04 -0.05 -0.21 -0.05 16 1 0.01 -0.00 -0.02 0.05 -0.03 -0.03 -0.07 -0.18 0.10 17 1 0.06 -0.02 -0.03 0.13 0.07 -0.09 0.08 0.03 -0.13 18 8 -0.11 -0.06 0.06 -0.05 0.06 -0.12 -0.06 0.17 -0.01 19 6 -0.04 -0.11 -0.12 0.02 0.04 0.06 0.05 0.14 0.02 20 1 -0.06 -0.16 -0.16 0.08 0.16 0.12 0.11 0.22 0.05 21 1 -0.10 -0.24 -0.22 0.04 0.05 0.10 0.05 0.07 0.02 22 1 0.09 0.01 -0.18 -0.02 -0.10 0.11 0.08 0.09 0.04 23 1 0.02 0.04 0.09 -0.05 0.10 -0.15 0.02 0.10 0.03 24 1 -0.15 -0.32 0.02 0.19 -0.27 0.13 -0.04 -0.11 0.02 25 1 0.01 -0.08 -0.36 0.14 -0.12 -0.10 0.18 -0.10 -0.03 26 6 -0.04 -0.01 -0.10 0.00 0.15 -0.04 0.00 -0.08 -0.07 27 6 -0.10 -0.02 -0.04 0.03 0.07 0.00 -0.07 -0.05 -0.03 28 6 -0.07 -0.01 0.06 0.04 -0.06 0.04 -0.07 0.03 0.04 29 6 -0.03 0.01 0.07 0.01 -0.07 0.03 -0.05 0.04 0.05 30 6 0.02 -0.02 0.02 0.00 -0.09 0.06 0.01 0.02 -0.02 31 6 -0.01 -0.03 -0.08 -0.01 0.09 -0.00 -0.00 -0.07 -0.08 32 1 0.03 -0.04 -0.13 -0.04 0.12 0.01 0.03 -0.09 -0.10 33 1 0.11 -0.01 0.04 -0.00 -0.15 0.09 0.11 0.06 -0.01 34 8 -0.04 0.04 0.03 -0.03 0.06 -0.06 -0.06 0.00 0.06 35 6 0.06 -0.02 -0.06 -0.05 0.01 0.01 0.01 -0.02 -0.04 36 1 0.17 0.00 -0.10 0.02 0.03 -0.06 0.06 -0.01 -0.03 37 1 0.09 0.01 -0.05 -0.18 0.04 0.04 0.09 -0.02 -0.04 38 1 -0.00 -0.13 -0.12 -0.00 -0.09 0.11 -0.05 -0.05 -0.12 39 1 -0.10 -0.01 0.10 0.06 -0.09 0.03 -0.09 0.04 0.06 40 1 -0.18 -0.04 -0.06 0.04 0.08 0.00 -0.17 -0.08 -0.04 41 1 0.06 0.13 -0.06 -0.04 0.02 -0.06 0.16 0.06 0.03 42 1 0.12 0.13 0.08 0.15 0.08 0.12 -0.07 -0.15 -0.08 22 23 24 A A A Frequencies -- 406.5525 421.3609 425.7691 Red. masses -- 4.3031 1.2849 3.2769 Frc consts -- 0.4191 0.1344 0.3500 IR Inten -- 5.1984 79.4198 21.6002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.09 -0.02 0.03 0.01 0.02 0.01 0.01 2 8 -0.02 -0.05 0.12 -0.02 -0.03 -0.02 0.04 -0.01 0.00 3 6 -0.01 -0.08 0.07 0.00 -0.01 -0.01 0.05 -0.04 0.00 4 8 0.02 -0.12 0.04 0.03 -0.01 0.00 0.07 -0.04 0.03 5 6 -0.01 0.02 0.01 0.02 -0.01 0.00 0.05 0.00 0.00 6 6 -0.02 -0.05 -0.07 0.00 0.03 0.04 0.05 0.03 -0.01 7 1 -0.08 -0.12 -0.03 0.02 0.05 0.02 0.06 0.04 -0.01 8 8 0.03 0.02 0.05 -0.01 -0.02 0.01 0.02 0.10 -0.06 9 6 0.03 0.02 0.06 -0.00 -0.00 0.00 -0.05 0.00 -0.08 10 6 0.02 -0.00 -0.05 -0.01 -0.02 -0.01 -0.10 0.07 0.05 11 6 0.03 0.07 -0.11 -0.01 0.01 -0.02 -0.08 -0.03 0.04 12 8 0.03 0.10 -0.05 -0.00 0.01 -0.07 -0.02 -0.06 -0.02 13 1 0.03 0.12 0.23 0.01 0.04 0.96 -0.02 -0.09 0.45 14 1 0.02 0.14 -0.15 0.02 -0.01 -0.00 -0.15 -0.06 0.05 15 8 -0.04 -0.10 -0.00 -0.00 -0.03 -0.00 -0.00 0.13 0.06 16 1 -0.30 0.07 -0.01 -0.08 0.01 -0.08 0.39 -0.11 0.13 17 1 -0.04 -0.04 -0.01 -0.03 -0.03 0.00 -0.06 0.15 0.06 18 8 -0.01 0.03 0.08 -0.00 0.03 -0.01 -0.00 -0.07 -0.07 19 6 0.02 0.03 -0.02 0.01 0.03 0.02 -0.04 -0.08 -0.01 20 1 0.00 -0.01 -0.05 0.02 0.05 0.03 -0.03 -0.07 -0.01 21 1 -0.01 -0.03 -0.07 0.02 0.04 0.03 -0.02 -0.03 0.02 22 1 0.08 0.10 -0.06 0.00 0.00 0.03 -0.08 -0.11 0.01 23 1 0.06 0.09 0.09 -0.00 -0.01 -0.00 -0.06 -0.12 -0.08 24 1 0.00 0.19 -0.06 0.04 -0.07 0.03 0.05 0.00 0.01 25 1 -0.09 0.05 0.17 0.01 -0.01 -0.06 0.02 0.01 -0.00 26 6 -0.04 0.12 -0.06 0.01 -0.00 0.00 0.03 -0.02 -0.01 27 6 -0.01 0.03 -0.03 0.00 0.02 -0.01 0.02 -0.10 0.07 28 6 -0.00 -0.01 -0.02 0.01 -0.02 0.02 -0.01 0.13 -0.04 29 6 0.03 -0.12 0.05 -0.00 0.01 -0.00 -0.02 0.01 0.03 30 6 0.03 -0.17 0.09 -0.01 0.04 -0.02 0.04 -0.11 0.07 31 6 -0.05 0.20 -0.10 0.01 -0.04 0.02 -0.00 0.10 -0.08 32 1 -0.07 0.34 -0.19 0.02 -0.08 0.05 -0.03 0.23 -0.16 33 1 0.02 -0.27 0.14 -0.01 0.06 -0.03 0.10 -0.18 0.13 34 8 0.01 0.08 -0.04 -0.00 -0.01 -0.00 -0.04 -0.01 -0.00 35 6 0.03 0.02 0.00 -0.01 -0.00 0.00 -0.05 -0.02 -0.01 36 1 0.10 0.03 -0.01 -0.01 -0.00 -0.01 -0.06 -0.02 0.03 37 1 -0.04 0.01 0.01 -0.01 0.01 0.00 -0.03 -0.05 -0.03 38 1 0.04 -0.05 0.03 -0.00 -0.00 0.01 -0.05 0.03 -0.03 39 1 -0.02 0.07 -0.06 0.02 -0.05 0.03 -0.04 0.25 -0.10 40 1 0.01 -0.00 -0.00 -0.00 0.04 -0.02 0.01 -0.24 0.13 41 1 0.01 -0.17 0.11 -0.01 0.01 -0.02 0.06 -0.03 0.00 42 1 -0.18 -0.07 -0.09 0.01 0.06 -0.00 0.05 -0.00 0.02 25 26 27 A A A Frequencies -- 430.4893 458.2349 465.5872 Red. masses -- 3.8297 4.6046 3.8146 Frc consts -- 0.4182 0.5697 0.4872 IR Inten -- 5.1773 4.0499 7.0343 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.04 -0.13 -0.03 -0.06 -0.01 0.05 -0.01 2 8 -0.01 -0.03 0.09 -0.09 0.00 0.06 -0.03 0.01 -0.04 3 6 0.04 -0.06 0.04 0.02 0.05 0.01 -0.09 -0.01 0.02 4 8 0.11 -0.10 0.04 0.17 0.02 0.01 0.01 -0.05 -0.01 5 6 0.08 0.01 0.01 0.19 -0.08 0.03 0.05 -0.05 0.05 6 6 0.03 -0.02 -0.04 -0.04 -0.09 0.08 0.10 0.05 0.07 7 1 -0.01 -0.08 -0.01 -0.09 -0.16 0.11 0.18 0.05 0.07 8 8 0.02 0.11 -0.01 -0.08 -0.04 0.08 0.10 0.05 -0.03 9 6 -0.03 0.02 -0.05 -0.01 0.02 -0.02 0.04 -0.01 -0.02 10 6 -0.07 0.09 0.01 -0.03 0.07 -0.07 -0.05 0.01 -0.02 11 6 -0.06 0.03 -0.03 -0.03 0.13 -0.12 -0.06 -0.01 -0.03 12 8 0.00 0.02 -0.01 0.05 0.15 -0.03 0.01 -0.03 0.03 13 1 0.00 -0.03 -0.14 0.05 0.06 -0.31 0.01 -0.09 -0.00 14 1 -0.13 0.06 -0.05 -0.04 0.21 -0.16 -0.07 0.00 -0.04 15 8 -0.01 0.07 0.05 0.01 -0.03 0.01 -0.01 -0.00 -0.01 16 1 0.26 -0.08 0.17 -0.08 0.03 0.06 0.35 -0.20 0.18 17 1 -0.08 0.15 0.04 -0.13 0.06 0.01 -0.08 0.01 -0.00 18 8 -0.01 -0.07 -0.03 -0.03 0.00 -0.01 -0.03 0.01 -0.02 19 6 -0.04 -0.08 -0.03 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 20 1 -0.04 -0.09 -0.04 0.01 0.00 -0.00 0.01 0.03 0.01 21 1 -0.03 -0.07 -0.03 -0.01 -0.04 -0.01 -0.01 -0.01 -0.00 22 1 -0.04 -0.06 -0.03 0.01 -0.02 -0.01 0.00 -0.02 0.00 23 1 -0.02 -0.03 -0.04 -0.02 0.09 -0.05 0.07 -0.06 0.04 24 1 0.11 0.12 -0.03 0.24 -0.15 0.07 0.11 -0.14 0.10 25 1 0.03 0.02 0.13 0.29 -0.10 -0.01 -0.02 -0.04 -0.05 26 6 0.01 0.04 -0.05 0.01 -0.05 -0.00 -0.10 0.02 0.07 27 6 -0.04 0.18 -0.11 0.02 -0.17 0.07 -0.04 -0.02 0.01 28 6 0.03 -0.17 0.12 -0.03 0.10 -0.04 -0.08 -0.07 -0.12 29 6 -0.00 -0.04 0.04 -0.04 0.13 -0.06 -0.01 -0.05 -0.10 30 6 -0.01 0.10 -0.06 0.00 0.01 -0.02 -0.12 -0.04 -0.04 31 6 0.03 -0.10 0.03 0.01 -0.09 0.01 -0.12 0.01 0.08 32 1 0.06 -0.24 0.11 0.03 -0.18 0.06 -0.15 0.02 0.12 33 1 0.00 0.23 -0.12 0.05 -0.07 0.04 -0.29 -0.10 -0.07 34 8 -0.03 0.03 -0.01 -0.00 -0.06 0.05 0.11 0.06 0.08 35 6 -0.02 -0.00 -0.01 0.00 -0.01 -0.00 0.22 0.06 0.04 36 1 0.03 0.01 -0.07 -0.04 -0.02 0.02 0.29 0.07 0.03 37 1 -0.08 0.04 0.01 0.08 -0.01 -0.01 0.30 0.07 0.03 38 1 -0.01 -0.09 0.03 -0.02 0.04 -0.06 0.14 -0.01 -0.06 39 1 0.05 -0.30 0.20 -0.03 0.06 -0.02 -0.04 -0.09 -0.15 40 1 -0.10 0.34 -0.21 0.02 -0.34 0.16 0.08 -0.00 0.03 41 1 0.07 -0.11 0.07 0.05 0.04 0.01 -0.20 -0.03 0.02 42 1 -0.12 -0.07 -0.03 -0.22 -0.00 -0.08 0.01 0.13 -0.05 28 29 30 A A A Frequencies -- 485.9143 501.2775 512.3454 Red. masses -- 1.6706 2.5127 3.4844 Frc consts -- 0.2324 0.3720 0.5389 IR Inten -- 56.8738 90.6356 13.5423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.01 0.08 -0.08 -0.03 -0.00 -0.03 0.08 2 8 -0.04 -0.02 0.01 0.08 0.04 -0.02 -0.02 -0.13 0.04 3 6 -0.00 -0.02 -0.01 0.01 0.03 0.00 0.07 0.01 0.02 4 8 0.00 -0.02 0.02 -0.06 0.06 -0.03 0.09 0.04 -0.02 5 6 -0.01 0.03 -0.03 -0.02 -0.08 0.06 0.04 0.18 -0.15 6 6 0.00 0.07 0.01 -0.04 -0.13 0.03 -0.09 0.02 -0.13 7 1 0.03 0.12 -0.02 -0.07 -0.20 0.06 -0.20 0.11 -0.18 8 8 0.02 -0.04 0.01 -0.05 -0.04 0.03 -0.06 0.00 0.02 9 6 0.01 -0.01 0.04 0.01 0.01 -0.01 -0.04 0.02 0.01 10 6 -0.03 -0.03 -0.04 0.07 0.03 0.02 0.05 -0.03 0.01 11 6 -0.03 0.00 -0.04 0.07 0.04 0.04 0.07 -0.04 0.10 12 8 0.03 -0.01 0.01 -0.02 0.10 -0.10 -0.03 -0.03 -0.03 13 1 0.03 -0.08 -0.12 -0.02 0.20 0.17 -0.03 0.06 0.07 14 1 0.01 0.00 -0.03 0.03 0.04 0.03 0.12 -0.11 0.14 15 8 -0.04 -0.06 -0.06 -0.09 0.03 0.01 -0.02 -0.01 -0.02 16 1 0.68 -0.45 0.38 0.57 -0.32 0.42 0.21 -0.13 0.12 17 1 -0.06 -0.08 -0.04 0.13 0.03 -0.02 0.15 -0.01 -0.05 18 8 0.01 0.04 0.03 -0.01 -0.01 0.00 0.02 -0.00 0.02 19 6 0.03 0.06 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 20 1 0.02 0.06 0.02 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 21 1 0.02 0.05 0.01 -0.01 -0.04 -0.02 0.01 0.02 0.00 22 1 0.03 0.06 0.01 0.01 -0.01 -0.02 0.00 0.03 -0.00 23 1 0.02 -0.01 0.06 0.00 0.08 -0.03 -0.07 0.06 -0.04 24 1 -0.02 -0.00 -0.01 -0.03 -0.09 0.07 0.02 0.44 -0.26 25 1 -0.08 0.04 -0.08 0.10 -0.11 0.07 0.04 0.20 0.14 26 6 0.01 0.00 -0.01 0.01 -0.02 0.01 0.02 0.05 -0.02 27 6 0.01 -0.00 0.00 -0.01 0.03 -0.02 0.01 -0.03 0.03 28 6 0.02 0.02 0.02 -0.01 -0.01 -0.00 -0.03 -0.02 -0.04 29 6 0.02 0.02 0.02 -0.01 -0.04 0.02 -0.08 0.03 -0.06 30 6 0.04 0.02 0.02 -0.02 -0.01 -0.01 -0.07 -0.04 -0.06 31 6 0.03 0.00 -0.00 -0.02 0.01 -0.02 -0.05 -0.04 0.01 32 1 0.05 -0.01 -0.02 -0.04 0.07 -0.04 -0.09 -0.10 0.11 33 1 0.07 0.01 0.03 -0.03 0.04 -0.04 -0.07 -0.13 -0.01 34 8 -0.01 -0.03 -0.04 -0.01 0.03 0.02 -0.02 0.03 0.11 35 6 -0.05 -0.01 -0.01 0.02 0.01 0.00 0.08 0.02 0.01 36 1 -0.10 -0.02 -0.00 0.06 0.01 0.00 0.17 0.03 -0.00 37 1 -0.09 -0.02 -0.00 0.04 0.01 -0.00 0.20 0.04 0.01 38 1 -0.02 0.02 0.04 0.00 -0.02 -0.03 -0.01 -0.06 -0.11 39 1 0.01 0.02 0.04 -0.01 0.03 -0.04 0.04 -0.11 -0.05 40 1 0.00 -0.02 0.01 -0.02 0.09 -0.05 0.03 -0.11 0.08 41 1 0.01 -0.02 -0.01 0.02 0.04 -0.00 0.09 0.02 0.03 42 1 -0.03 0.10 -0.01 0.11 -0.17 0.03 0.04 -0.15 0.14 31 32 33 A A A Frequencies -- 539.4151 575.0573 613.0293 Red. masses -- 3.5497 2.9988 5.2959 Frc consts -- 0.6085 0.5843 1.1726 IR Inten -- 9.8547 5.1352 6.4636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.08 0.08 0.03 -0.09 -0.07 -0.01 0.08 2 8 -0.10 -0.01 -0.00 0.13 0.03 0.01 -0.08 0.04 -0.03 3 6 -0.09 0.02 -0.05 0.05 -0.03 0.02 0.04 -0.02 -0.10 4 8 -0.05 -0.03 0.00 -0.04 -0.05 0.02 -0.05 -0.04 0.02 5 6 -0.04 -0.02 0.04 -0.07 -0.03 0.03 -0.07 -0.07 0.08 6 6 0.05 -0.08 -0.06 -0.02 0.04 0.05 0.03 -0.03 0.01 7 1 0.08 -0.09 -0.05 -0.01 0.01 0.06 0.22 -0.02 0.01 8 8 0.12 0.10 -0.04 -0.06 -0.05 0.01 0.02 0.00 -0.16 9 6 0.08 0.05 -0.01 -0.04 -0.04 0.01 0.01 0.11 0.01 10 6 0.07 0.04 -0.03 -0.02 -0.03 0.05 -0.04 0.10 -0.11 11 6 0.04 -0.00 0.10 0.01 -0.01 -0.07 -0.05 0.01 0.01 12 8 -0.05 0.02 -0.06 0.02 -0.01 0.03 -0.02 -0.00 -0.00 13 1 -0.04 0.12 0.14 0.02 -0.02 -0.03 -0.02 -0.04 0.01 14 1 0.10 -0.07 0.14 -0.08 0.05 -0.11 0.04 -0.03 0.04 15 8 -0.01 -0.01 0.01 -0.02 0.03 0.01 0.03 -0.06 -0.01 16 1 0.05 -0.03 0.11 0.00 0.01 -0.03 -0.09 0.02 0.05 17 1 0.13 0.08 -0.05 -0.03 -0.06 0.05 -0.05 0.15 -0.08 18 8 -0.02 -0.02 0.04 0.00 0.01 -0.03 0.05 -0.03 0.18 19 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 0.01 -0.00 -0.01 20 1 -0.03 -0.08 -0.06 0.01 0.03 0.03 -0.08 -0.15 -0.10 21 1 -0.04 -0.08 -0.07 0.02 0.03 0.03 -0.03 -0.05 -0.09 22 1 0.04 0.04 -0.06 -0.02 -0.03 0.03 0.09 0.19 -0.09 23 1 0.13 0.09 0.07 -0.07 -0.07 -0.03 0.07 0.19 0.12 24 1 -0.06 0.12 -0.02 -0.07 -0.14 0.07 -0.08 -0.13 0.10 25 1 -0.04 -0.02 0.19 -0.11 -0.03 -0.10 -0.06 -0.08 0.01 26 6 -0.08 0.13 -0.06 0.01 0.18 -0.10 0.16 0.03 0.02 27 6 -0.02 -0.06 0.02 0.03 0.03 0.01 0.12 0.07 0.11 28 6 0.01 -0.00 0.01 0.02 -0.04 0.02 0.05 0.00 -0.03 29 6 0.04 0.16 -0.08 -0.07 0.16 -0.10 -0.12 -0.05 -0.02 30 6 0.03 0.03 0.06 -0.00 -0.06 -0.02 0.04 -0.09 -0.18 31 6 0.03 -0.02 0.06 0.00 0.00 -0.02 0.11 0.00 -0.02 32 1 0.13 -0.28 0.14 0.02 -0.29 0.19 -0.02 0.08 0.09 33 1 0.06 -0.23 0.20 0.08 -0.41 0.18 0.07 -0.04 -0.19 34 8 0.06 -0.08 -0.07 -0.03 -0.01 0.07 -0.14 0.07 0.16 35 6 -0.03 -0.01 0.00 0.01 -0.00 0.00 -0.02 -0.01 -0.01 36 1 -0.15 -0.03 -0.01 0.04 0.01 -0.03 0.15 0.02 -0.02 37 1 -0.10 -0.00 0.01 0.07 0.03 0.01 0.15 0.01 -0.02 38 1 0.04 0.07 0.10 -0.04 -0.05 -0.05 -0.16 -0.14 -0.20 39 1 -0.00 -0.23 0.21 0.13 -0.42 0.18 0.23 -0.02 -0.22 40 1 0.05 -0.28 0.15 0.07 -0.25 0.16 0.14 0.11 0.09 41 1 -0.11 -0.00 -0.04 0.06 -0.08 0.04 0.07 -0.00 -0.11 42 1 -0.01 -0.22 0.16 0.06 0.14 -0.15 -0.06 -0.04 0.09 34 35 36 A A A Frequencies -- 631.6858 647.7471 669.8916 Red. masses -- 5.0344 7.1136 6.1851 Frc consts -- 1.1836 1.7585 1.6353 IR Inten -- 25.9871 5.5401 6.2603 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.04 -0.04 -0.03 0.02 0.03 0.03 0.06 2 8 0.08 -0.03 0.00 -0.06 -0.13 0.03 0.05 0.27 -0.14 3 6 0.01 0.01 0.06 0.02 0.03 0.06 0.00 -0.06 -0.17 4 8 0.06 0.03 -0.03 -0.11 0.07 -0.09 0.12 -0.22 0.14 5 6 0.06 0.00 0.02 -0.05 -0.02 0.03 -0.00 -0.04 0.00 6 6 -0.01 0.06 0.04 0.04 -0.01 0.03 -0.03 -0.06 -0.09 7 1 0.17 0.08 0.04 0.09 -0.04 0.04 -0.14 -0.00 -0.12 8 8 -0.13 -0.08 -0.20 0.11 0.05 0.00 -0.10 -0.01 0.02 9 6 -0.09 0.17 0.00 0.08 -0.04 0.00 -0.13 -0.01 0.01 10 6 0.03 0.12 -0.06 -0.04 -0.01 -0.01 -0.09 -0.04 -0.03 11 6 0.03 -0.07 -0.08 -0.04 0.03 -0.01 -0.04 0.04 0.15 12 8 -0.06 -0.09 0.05 0.01 0.03 -0.01 0.05 0.05 -0.04 13 1 -0.06 0.03 0.10 0.01 -0.03 -0.02 0.05 -0.08 -0.06 14 1 -0.01 -0.06 -0.09 -0.03 0.04 -0.01 0.08 -0.02 0.20 15 8 -0.04 -0.01 0.03 0.01 -0.00 -0.00 0.07 -0.06 -0.07 16 1 -0.08 0.04 0.19 0.00 -0.00 -0.04 0.02 -0.05 -0.16 17 1 0.13 0.25 -0.07 -0.11 -0.05 0.03 -0.06 -0.04 -0.07 18 8 0.09 -0.06 0.22 -0.03 0.01 -0.04 0.03 0.01 0.03 19 6 0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.02 0.04 0.01 20 1 -0.11 -0.22 -0.12 0.02 0.04 0.02 0.01 0.02 0.01 21 1 -0.04 -0.05 -0.11 -0.00 -0.01 0.01 0.03 0.07 0.02 22 1 0.09 0.24 -0.11 -0.01 -0.04 0.01 0.01 0.05 0.01 23 1 -0.07 0.33 0.04 0.11 -0.10 0.05 -0.17 -0.04 -0.03 24 1 0.14 -0.12 0.07 -0.05 -0.12 0.07 -0.02 0.28 -0.14 25 1 0.08 -0.01 -0.10 -0.01 -0.03 -0.07 -0.10 -0.00 0.33 26 6 -0.07 -0.02 -0.03 0.04 -0.04 -0.09 -0.01 -0.01 -0.01 27 6 -0.03 -0.05 -0.09 0.26 -0.08 -0.23 0.07 -0.02 -0.05 28 6 0.01 0.01 0.02 0.33 0.09 0.06 0.10 0.03 0.02 29 6 0.05 0.04 0.02 -0.02 0.05 0.08 0.01 0.01 0.02 30 6 -0.06 0.05 0.12 -0.17 0.04 0.14 -0.12 0.04 0.11 31 6 -0.11 -0.02 -0.01 -0.26 -0.11 -0.12 -0.15 -0.02 0.01 32 1 -0.05 -0.06 -0.06 -0.24 -0.13 -0.13 -0.15 -0.02 0.01 33 1 -0.06 0.02 0.13 -0.02 0.08 0.17 -0.14 0.05 0.10 34 8 0.06 -0.03 -0.07 -0.07 0.05 0.10 0.03 -0.00 -0.01 35 6 0.02 0.01 0.01 0.02 0.02 0.03 0.03 0.02 0.02 36 1 -0.05 -0.00 0.02 0.11 0.04 0.02 0.02 0.02 0.02 37 1 -0.05 0.00 0.02 0.11 0.03 0.02 0.02 0.01 0.02 38 1 0.08 0.07 0.09 -0.06 -0.05 -0.07 0.04 0.03 0.03 39 1 -0.08 0.02 0.14 0.30 0.09 0.09 0.07 0.06 0.04 40 1 -0.06 -0.08 -0.09 0.17 -0.11 -0.24 0.05 -0.02 -0.06 41 1 0.00 0.00 0.07 0.08 0.04 0.06 -0.10 -0.06 -0.19 42 1 0.05 0.19 -0.12 -0.05 -0.02 0.02 0.16 -0.19 0.18 37 38 39 A A A Frequencies -- 696.1201 737.2018 798.1649 Red. masses -- 5.1219 4.5504 5.0053 Frc consts -- 1.4624 1.4570 1.8787 IR Inten -- 25.6471 1.6699 5.5962 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.08 0.05 -0.01 -0.02 -0.03 -0.02 0.05 2 8 -0.11 0.13 -0.02 0.04 -0.04 0.04 0.05 -0.01 -0.00 3 6 -0.06 -0.02 -0.11 0.01 0.03 0.01 0.16 -0.05 -0.07 4 8 0.05 -0.12 0.08 -0.02 -0.01 -0.02 -0.05 0.03 0.01 5 6 -0.02 0.03 -0.05 -0.04 -0.02 0.03 -0.07 0.03 -0.03 6 6 -0.03 0.06 0.02 0.01 0.00 -0.00 -0.01 -0.02 0.03 7 1 -0.11 0.07 0.01 0.04 -0.02 0.02 -0.06 0.01 0.01 8 8 -0.01 -0.06 0.10 -0.01 0.03 -0.05 0.04 -0.09 0.11 9 6 0.15 0.05 -0.04 -0.06 -0.03 0.02 0.14 0.04 -0.03 10 6 0.27 0.04 0.06 -0.04 -0.04 0.03 -0.04 0.14 -0.11 11 6 0.11 -0.08 -0.11 0.01 -0.00 -0.00 -0.10 0.04 0.00 12 8 -0.08 -0.12 0.05 0.02 0.03 -0.01 -0.03 -0.04 0.01 13 1 -0.09 0.14 0.10 0.02 0.02 -0.02 -0.03 -0.13 0.03 14 1 -0.00 -0.08 -0.13 0.01 0.03 -0.01 -0.11 -0.02 0.02 15 8 -0.09 0.08 0.08 0.00 -0.00 -0.01 0.02 -0.02 -0.01 16 1 -0.03 0.08 0.28 0.02 -0.03 -0.07 -0.07 0.06 0.10 17 1 0.34 0.07 0.03 -0.04 -0.05 0.02 -0.12 0.14 -0.05 18 8 -0.04 -0.01 -0.07 0.01 0.00 0.01 -0.02 0.01 -0.03 19 6 -0.03 -0.07 -0.02 0.01 0.02 0.01 -0.02 -0.03 -0.01 20 1 -0.00 -0.03 -0.01 -0.00 0.01 0.01 0.01 -0.00 -0.01 21 1 -0.04 -0.10 -0.02 0.01 0.03 0.01 -0.02 -0.06 -0.01 22 1 -0.01 -0.09 -0.01 -0.00 0.02 0.01 0.00 -0.03 -0.01 23 1 0.14 0.26 -0.09 -0.07 -0.10 0.02 0.17 0.12 0.01 24 1 -0.02 0.04 -0.05 -0.02 -0.04 0.04 -0.16 -0.02 -0.02 25 1 -0.18 0.07 -0.06 -0.04 -0.02 0.01 -0.05 0.03 -0.10 26 6 0.01 0.04 -0.02 -0.05 0.28 -0.16 0.12 0.02 -0.06 27 6 0.09 -0.04 0.01 0.01 -0.13 0.08 -0.07 0.10 0.19 28 6 0.08 0.05 -0.02 -0.03 0.13 -0.07 -0.05 0.09 0.12 29 6 -0.00 -0.06 0.04 0.05 -0.25 0.14 -0.03 -0.04 0.03 30 6 -0.03 0.03 -0.01 -0.02 0.13 -0.08 -0.11 -0.03 -0.06 31 6 -0.01 -0.05 0.02 0.03 -0.14 0.08 -0.13 -0.07 -0.08 32 1 -0.03 -0.02 0.02 0.06 -0.33 0.19 -0.27 -0.10 0.13 33 1 -0.04 0.14 -0.07 -0.06 0.34 -0.19 -0.06 -0.06 -0.03 34 8 -0.03 0.02 0.04 -0.00 0.03 -0.02 0.11 -0.05 -0.14 35 6 -0.01 0.00 0.00 0.00 0.00 -0.00 0.10 0.04 0.04 36 1 0.04 0.01 0.01 0.01 0.00 0.02 -0.04 0.01 0.04 37 1 0.03 -0.00 -0.00 -0.02 -0.02 -0.01 -0.05 0.02 0.04 38 1 -0.04 -0.03 -0.04 0.01 0.01 0.00 0.22 0.14 0.20 39 1 0.09 0.16 -0.12 -0.09 0.38 -0.21 0.02 -0.02 0.14 40 1 0.10 -0.01 -0.01 0.05 -0.33 0.18 -0.26 -0.08 0.23 41 1 -0.10 -0.03 -0.11 0.03 -0.03 0.04 0.32 -0.02 -0.07 42 1 -0.22 0.19 -0.16 0.06 -0.01 -0.02 0.02 -0.04 0.06 40 41 42 A A A Frequencies -- 811.4991 824.0014 848.9823 Red. masses -- 4.4566 1.3350 1.6933 Frc consts -- 1.7292 0.5341 0.7191 IR Inten -- 3.0151 15.2998 68.0658 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.01 0.00 0.01 0.02 -0.00 0.01 2 8 0.11 0.01 -0.05 0.02 -0.01 0.00 0.03 -0.01 0.01 3 6 -0.04 -0.02 0.11 0.00 0.01 0.01 0.01 0.02 -0.00 4 8 -0.02 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 5 6 0.01 0.03 -0.07 -0.01 0.00 -0.01 -0.02 0.00 -0.00 6 6 0.01 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 7 1 -0.11 0.05 -0.04 -0.01 0.01 -0.00 -0.01 0.01 -0.00 8 8 0.02 -0.13 0.15 0.00 -0.02 0.02 0.01 -0.02 0.02 9 6 0.10 0.06 -0.05 0.01 0.01 -0.01 0.01 0.00 -0.00 10 6 -0.06 0.18 -0.14 -0.01 0.03 -0.02 -0.02 0.03 -0.03 11 6 -0.13 0.05 0.07 -0.02 0.01 0.01 -0.01 0.00 0.00 12 8 -0.03 -0.06 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 13 1 -0.03 -0.17 0.05 -0.00 -0.02 0.01 -0.00 -0.01 0.01 14 1 -0.15 -0.04 0.11 -0.02 -0.00 0.01 -0.01 -0.00 0.00 15 8 0.04 -0.04 -0.03 0.01 -0.01 -0.00 0.01 -0.00 -0.00 16 1 -0.08 0.06 0.10 -0.01 0.01 0.02 -0.01 0.01 0.02 17 1 -0.08 0.21 -0.11 -0.02 0.03 -0.02 -0.03 0.05 -0.02 18 8 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 6 -0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.02 -0.05 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 23 1 0.13 0.16 -0.02 0.02 0.02 -0.00 0.01 -0.00 0.00 24 1 -0.02 0.16 -0.13 -0.01 0.02 -0.02 -0.03 0.02 -0.01 25 1 -0.00 0.03 0.08 -0.02 0.01 0.01 -0.05 0.01 0.01 26 6 -0.08 0.02 0.02 -0.01 0.03 -0.01 -0.02 0.09 -0.05 27 6 0.01 -0.05 -0.15 0.01 -0.07 0.02 0.00 -0.03 0.01 28 6 -0.02 0.00 -0.14 0.01 -0.10 0.05 0.00 -0.05 0.02 29 6 0.05 -0.07 0.03 -0.00 0.04 -0.02 -0.02 0.11 -0.06 30 6 0.06 0.07 0.04 -0.00 0.05 -0.02 0.02 -0.09 0.06 31 6 0.08 0.05 0.06 -0.00 0.04 -0.01 0.02 -0.08 0.06 32 1 0.22 -0.10 0.02 0.06 -0.24 0.14 -0.08 0.50 -0.28 33 1 0.02 0.00 0.07 0.06 -0.30 0.18 -0.12 0.61 -0.34 34 8 -0.07 0.05 0.08 -0.00 -0.01 0.01 0.00 -0.02 0.02 35 6 -0.06 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 1 0.03 -0.01 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.00 37 1 0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.00 38 1 -0.13 -0.11 -0.11 -0.02 0.03 -0.03 -0.01 0.01 -0.01 39 1 -0.01 -0.33 0.10 -0.13 0.63 -0.36 -0.05 0.22 -0.13 40 1 0.21 -0.32 0.04 -0.06 0.39 -0.23 -0.02 0.13 -0.08 41 1 -0.13 -0.02 0.11 0.00 -0.01 0.02 0.02 -0.01 0.01 42 1 0.20 -0.03 0.07 0.03 -0.00 0.01 0.04 -0.00 0.01 43 44 45 A A A Frequencies -- 874.4244 891.5249 931.1137 Red. masses -- 3.1732 3.5871 2.1797 Frc consts -- 1.4295 1.6798 1.1134 IR Inten -- 38.5364 18.9968 13.5972 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.09 -0.04 -0.07 0.01 0.01 0.10 0.10 2 8 -0.01 -0.01 0.02 -0.01 -0.00 0.04 0.04 -0.03 -0.00 3 6 -0.01 0.02 -0.09 0.20 -0.08 -0.20 0.04 0.07 -0.01 4 8 -0.03 0.01 0.01 0.00 0.03 0.01 0.01 -0.00 -0.01 5 6 -0.00 -0.02 -0.01 -0.05 0.07 0.01 -0.03 -0.13 0.01 6 6 0.05 -0.03 -0.02 -0.03 0.01 0.04 -0.06 -0.05 -0.02 7 1 0.07 0.07 -0.07 0.03 -0.10 0.10 -0.18 0.23 -0.17 8 8 0.08 -0.06 0.08 -0.00 0.03 -0.04 -0.04 0.04 -0.05 9 6 -0.17 -0.06 0.01 0.06 -0.00 0.01 0.13 0.01 0.04 10 6 -0.13 0.11 -0.12 0.00 -0.03 0.02 -0.03 -0.05 -0.00 11 6 0.19 -0.08 -0.14 -0.01 0.00 -0.02 -0.01 0.01 -0.11 12 8 -0.00 -0.00 0.01 0.00 0.02 -0.00 -0.00 -0.02 0.02 13 1 -0.01 0.32 -0.02 0.00 -0.02 -0.02 -0.00 -0.04 0.01 14 1 0.55 -0.07 -0.10 -0.03 0.03 -0.04 0.10 -0.02 -0.08 15 8 -0.02 0.04 0.09 -0.00 0.01 0.00 -0.02 0.02 0.04 16 1 -0.05 0.07 0.14 0.01 -0.01 -0.03 0.03 -0.02 -0.02 17 1 -0.10 0.32 -0.04 -0.07 -0.10 0.05 -0.27 -0.22 0.11 18 8 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.01 0.00 -0.02 19 6 0.01 0.02 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 20 1 0.02 0.07 0.04 -0.00 -0.01 -0.01 -0.01 -0.03 -0.01 21 1 0.03 0.07 0.04 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 22 1 -0.04 -0.05 0.03 0.01 0.01 -0.00 0.00 -0.02 -0.00 23 1 -0.15 -0.36 0.06 0.06 0.03 0.02 0.12 0.13 0.02 24 1 -0.08 0.09 -0.07 -0.11 -0.23 0.13 -0.05 0.31 -0.18 25 1 0.00 -0.01 0.09 -0.01 0.05 -0.34 0.14 -0.15 0.54 26 6 0.01 -0.02 0.01 0.05 -0.02 -0.03 0.02 -0.00 -0.00 27 6 0.01 -0.00 -0.01 -0.01 -0.04 -0.08 -0.00 -0.03 0.00 28 6 -0.00 0.00 -0.02 -0.10 -0.08 -0.11 -0.03 0.01 -0.02 29 6 0.00 -0.01 0.00 0.03 -0.01 -0.02 0.00 -0.00 0.00 30 6 -0.01 0.02 0.02 -0.05 0.09 0.18 -0.00 0.01 0.02 31 6 0.00 0.02 0.02 0.03 0.09 0.15 0.00 0.01 0.01 32 1 0.01 -0.02 0.04 0.05 0.09 0.15 -0.00 0.01 0.01 33 1 -0.03 -0.06 0.05 -0.27 0.02 0.16 -0.02 -0.01 0.03 34 8 -0.00 0.00 0.00 -0.02 0.01 0.03 -0.00 0.00 -0.00 35 6 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 36 1 0.01 0.00 -0.00 0.03 0.00 -0.01 -0.00 -0.00 -0.00 37 1 0.01 0.00 0.00 0.03 -0.00 -0.01 0.00 0.00 -0.00 38 1 -0.01 -0.01 -0.01 -0.05 -0.04 -0.05 -0.00 -0.01 -0.00 39 1 0.02 -0.07 0.02 -0.15 -0.08 -0.06 -0.02 -0.11 0.05 40 1 0.01 0.01 -0.01 0.05 -0.03 -0.08 -0.03 0.13 -0.09 41 1 0.04 0.03 -0.09 0.52 -0.03 -0.19 0.09 0.07 -0.01 42 1 -0.04 0.04 0.05 -0.11 -0.12 0.03 0.06 0.25 0.02 46 47 48 A A A Frequencies -- 938.1697 961.8865 983.4853 Red. masses -- 1.3564 1.3193 3.3308 Frc consts -- 0.7034 0.7192 1.8982 IR Inten -- 7.2385 1.4158 21.7820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.00 -0.01 -0.00 -0.03 -0.12 0.01 2 8 0.01 -0.01 0.02 0.01 -0.01 0.01 0.04 0.01 -0.02 3 6 -0.01 0.04 -0.01 0.00 0.03 -0.00 0.02 0.25 0.06 4 8 0.01 -0.02 -0.00 0.01 -0.02 -0.01 0.10 -0.14 -0.04 5 6 -0.01 0.02 -0.00 -0.01 0.00 -0.00 -0.12 0.07 -0.03 6 6 0.01 0.01 0.01 0.00 0.00 0.01 -0.06 0.03 0.10 7 1 0.03 -0.03 0.03 0.00 -0.00 0.01 -0.02 -0.14 0.18 8 8 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.04 9 6 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.12 -0.04 -0.03 10 6 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.08 -0.02 -0.05 11 6 -0.01 0.00 0.02 -0.00 0.00 0.00 0.04 -0.01 0.00 12 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 13 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.13 -0.02 14 1 -0.05 0.01 0.01 -0.01 0.00 0.00 0.24 -0.02 0.03 15 8 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.01 0.03 0.05 16 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.03 -0.00 -0.05 17 1 0.03 0.03 -0.02 -0.00 0.00 -0.00 -0.24 -0.10 0.04 18 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 0.03 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.02 21 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 22 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 0.08 -0.01 23 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.14 -0.05 0.01 24 1 -0.00 -0.04 0.02 -0.01 0.00 0.00 0.04 -0.07 0.05 25 1 -0.09 0.03 -0.07 -0.06 0.01 -0.01 -0.53 0.16 -0.22 26 6 -0.00 0.02 -0.01 -0.00 0.01 -0.00 0.01 -0.04 0.05 27 6 0.02 -0.11 0.06 -0.00 0.02 -0.01 -0.02 0.02 -0.03 28 6 -0.01 0.08 -0.04 -0.00 -0.01 0.00 -0.02 -0.02 -0.00 29 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 0.01 0.01 30 6 0.00 0.00 -0.01 -0.02 0.09 -0.05 0.02 -0.02 -0.01 31 6 -0.00 -0.00 -0.00 0.02 -0.10 0.06 -0.01 0.01 -0.05 32 1 -0.01 0.03 -0.02 -0.12 0.64 -0.37 0.03 -0.18 0.05 33 1 0.02 -0.05 0.02 0.11 -0.54 0.31 0.08 0.09 -0.05 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 -0.01 36 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 37 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 38 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.08 -0.46 0.26 -0.01 0.02 -0.01 -0.07 0.06 -0.00 40 1 -0.13 0.70 -0.39 0.01 -0.07 0.04 0.03 -0.18 0.08 41 1 -0.01 0.01 0.01 -0.00 0.02 0.00 -0.11 0.18 0.06 42 1 0.01 -0.04 -0.01 0.01 -0.01 -0.00 0.04 -0.21 0.06 49 50 51 A A A Frequencies -- 993.8657 1001.0238 1011.5854 Red. masses -- 3.2980 3.9521 6.5500 Frc consts -- 1.9194 2.3333 3.9491 IR Inten -- 41.2814 35.1469 142.7358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.02 -0.06 0.01 -0.05 0.04 -0.01 2 8 -0.02 -0.06 0.05 0.03 -0.00 0.03 -0.17 0.10 -0.24 3 6 0.07 0.23 -0.04 -0.07 -0.00 -0.05 0.23 -0.15 0.37 4 8 0.02 -0.08 -0.05 -0.01 -0.01 0.02 0.11 0.02 -0.09 5 6 -0.09 -0.09 0.05 0.05 0.07 0.00 -0.16 -0.03 0.11 6 6 0.09 0.01 -0.05 0.03 0.02 -0.01 -0.01 -0.00 -0.07 7 1 0.15 0.11 -0.09 0.02 -0.06 0.04 0.05 -0.09 -0.01 8 8 0.04 -0.03 0.05 -0.06 0.00 -0.04 0.02 0.01 -0.00 9 6 -0.15 0.04 0.05 0.03 0.17 0.29 -0.05 0.01 0.14 10 6 0.10 0.06 0.07 -0.08 0.03 0.01 0.03 0.02 -0.06 11 6 -0.06 -0.00 0.01 0.04 -0.01 -0.01 0.06 -0.01 0.01 12 8 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 13 1 0.00 -0.10 0.04 0.00 0.13 -0.00 -0.01 -0.02 -0.03 14 1 -0.41 0.04 -0.04 0.16 -0.04 0.02 0.37 -0.07 0.08 15 8 0.01 -0.05 -0.09 0.01 -0.05 -0.03 -0.00 0.01 0.02 16 1 -0.04 0.01 0.11 -0.01 -0.02 0.07 -0.04 0.05 0.13 17 1 0.35 0.19 -0.07 -0.30 -0.25 0.05 0.05 0.02 -0.06 18 8 0.04 0.03 -0.04 0.10 0.09 -0.15 0.03 0.02 -0.06 19 6 -0.02 -0.06 -0.01 -0.09 -0.19 -0.03 -0.02 -0.04 -0.02 20 1 -0.01 -0.00 0.04 -0.08 -0.11 0.06 -0.02 0.01 0.05 21 1 0.01 0.03 0.04 -0.02 -0.04 0.07 0.02 0.04 0.05 22 1 -0.10 -0.14 0.02 -0.25 -0.41 0.06 -0.12 -0.20 0.04 23 1 -0.16 -0.01 0.03 0.02 0.23 0.25 -0.05 -0.09 0.15 24 1 -0.10 0.11 -0.04 0.06 -0.14 0.09 -0.06 -0.10 0.14 25 1 -0.28 -0.05 0.24 -0.02 0.07 -0.24 -0.03 -0.05 0.00 26 6 0.06 -0.05 0.02 -0.03 -0.00 0.01 0.06 0.06 -0.02 27 6 -0.01 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.02 0.03 28 6 -0.05 -0.03 -0.03 0.03 0.02 0.02 -0.10 -0.05 -0.07 29 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 30 6 -0.00 0.02 0.05 0.00 -0.02 -0.03 0.02 0.04 0.07 31 6 -0.01 0.02 -0.01 0.00 0.00 -0.00 -0.02 -0.05 -0.05 32 1 0.01 -0.11 0.08 0.01 -0.02 0.00 -0.01 0.04 -0.13 33 1 -0.01 0.07 0.02 -0.01 -0.01 -0.04 0.17 0.05 0.11 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 -0.01 -0.00 -0.00 37 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -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 -0.07 0.02 -0.05 0.04 0.02 0.02 -0.10 -0.09 -0.04 40 1 0.03 -0.16 0.08 0.00 -0.02 0.01 0.04 0.17 -0.06 41 1 0.18 0.21 -0.02 -0.13 -0.04 -0.04 0.14 0.01 0.25 42 1 -0.07 0.15 -0.09 0.07 -0.19 0.08 -0.15 -0.03 0.03 52 53 54 A A A Frequencies -- 1033.7838 1050.4063 1061.8693 Red. masses -- 2.7481 3.5919 4.1839 Frc consts -- 1.7304 2.3350 2.7796 IR Inten -- 5.2091 63.3106 113.4286 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.04 -0.07 0.09 0.14 -0.08 -0.01 2 8 0.02 -0.01 0.02 -0.04 0.02 -0.05 -0.08 0.04 0.02 3 6 -0.05 0.01 -0.04 0.03 -0.02 0.06 -0.02 -0.08 -0.00 4 8 -0.04 -0.00 0.02 -0.02 0.00 -0.00 0.09 0.05 0.01 5 6 0.06 0.01 -0.03 -0.02 0.03 -0.08 -0.10 -0.01 -0.11 6 6 0.01 0.00 0.01 0.20 -0.04 0.03 -0.19 0.01 0.20 7 1 0.00 0.01 0.00 0.36 0.06 -0.01 -0.25 0.14 0.12 8 8 -0.01 -0.00 0.00 -0.03 -0.03 0.09 0.12 -0.02 -0.08 9 6 0.01 0.01 -0.01 -0.04 0.17 -0.14 0.01 0.01 -0.03 10 6 -0.01 -0.01 0.00 -0.02 -0.14 0.04 -0.04 0.09 0.09 11 6 -0.00 -0.00 -0.00 -0.06 -0.15 -0.09 -0.01 -0.17 -0.01 12 8 0.00 0.00 -0.00 0.03 0.14 0.01 0.03 0.12 0.00 13 1 0.00 0.01 -0.00 0.05 -0.09 -0.03 0.03 0.12 -0.01 14 1 -0.00 0.00 -0.00 0.02 -0.07 -0.11 -0.32 -0.08 -0.09 15 8 -0.00 0.00 0.00 -0.03 0.03 0.05 0.01 -0.05 -0.07 16 1 0.01 -0.01 -0.03 0.08 -0.09 -0.27 -0.04 -0.02 -0.07 17 1 -0.04 -0.03 0.02 -0.17 -0.18 0.14 0.10 0.21 0.02 18 8 -0.00 -0.00 0.00 0.02 0.02 0.02 0.03 0.07 0.01 19 6 -0.00 -0.00 0.00 -0.02 -0.04 0.02 -0.04 -0.08 0.01 20 1 -0.00 -0.01 -0.01 -0.00 -0.06 -0.04 -0.03 -0.08 -0.00 21 1 -0.01 -0.01 -0.01 -0.05 -0.09 -0.04 -0.04 -0.04 -0.01 22 1 0.01 0.02 -0.01 0.06 0.11 -0.05 -0.00 -0.01 -0.01 23 1 0.00 0.05 -0.02 -0.07 0.52 -0.21 0.12 -0.34 0.17 24 1 0.03 0.00 -0.02 -0.12 0.14 -0.14 0.02 0.26 -0.21 25 1 0.03 0.02 -0.03 -0.15 0.06 -0.03 0.05 -0.03 0.23 26 6 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 27 6 0.03 0.10 0.16 -0.00 -0.01 -0.01 0.00 0.01 0.01 28 6 -0.06 -0.10 -0.15 -0.00 0.00 0.01 0.01 -0.00 -0.00 29 6 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.03 0.09 0.16 0.00 -0.01 -0.01 0.00 0.00 0.00 31 6 -0.08 -0.10 -0.15 0.00 0.00 0.01 -0.01 -0.01 -0.01 32 1 0.12 -0.18 -0.35 -0.01 0.02 0.00 0.01 -0.01 -0.03 33 1 0.41 0.20 0.22 -0.01 -0.01 -0.01 0.02 0.00 0.01 34 8 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.01 35 6 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 36 1 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 1 -0.04 -0.02 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.01 39 1 0.19 -0.18 -0.39 -0.03 0.01 0.04 0.04 -0.01 -0.03 40 1 0.31 0.17 0.21 -0.01 0.01 -0.02 0.01 0.02 0.01 41 1 -0.11 -0.03 -0.02 0.00 0.02 0.03 -0.07 -0.00 -0.04 42 1 0.02 -0.02 0.01 -0.04 -0.01 0.05 0.13 0.24 -0.16 55 56 57 A A A Frequencies -- 1076.0563 1078.6406 1097.2696 Red. masses -- 6.5137 6.1687 5.0943 Frc consts -- 4.4437 4.2286 3.6138 IR Inten -- 5.7725 77.7151 246.5582 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.03 -0.09 -0.05 0.01 0.03 0.10 -0.11 0.05 2 8 -0.19 -0.02 0.14 0.03 -0.00 -0.01 -0.04 0.02 0.01 3 6 -0.08 -0.08 -0.09 0.03 -0.00 -0.02 0.00 -0.02 0.00 4 8 0.22 0.10 -0.08 -0.01 -0.00 0.00 -0.02 0.01 0.02 5 6 -0.24 -0.02 0.12 0.01 0.01 0.01 0.01 0.00 -0.08 6 6 0.12 0.03 -0.09 -0.01 -0.01 -0.01 0.15 0.03 0.05 7 1 0.09 -0.10 -0.02 0.01 0.00 -0.01 0.07 0.14 0.01 8 8 -0.09 -0.04 0.07 0.01 0.00 -0.00 -0.16 0.06 -0.05 9 6 0.05 0.03 -0.03 -0.02 -0.00 -0.00 0.06 -0.12 0.24 10 6 -0.10 0.00 -0.02 0.02 -0.01 0.01 0.10 0.09 -0.12 11 6 0.03 0.14 0.01 -0.01 -0.01 -0.01 -0.12 -0.14 -0.05 12 8 -0.02 -0.11 -0.00 -0.00 0.01 0.00 0.01 0.12 0.01 13 1 -0.02 0.06 0.01 0.00 -0.03 0.00 0.02 -0.15 0.05 14 1 -0.04 0.18 -0.03 -0.00 -0.02 -0.01 -0.31 -0.11 -0.08 15 8 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.01 0.02 0.02 16 1 0.03 -0.04 -0.11 -0.00 0.01 0.02 -0.14 0.17 0.38 17 1 -0.31 -0.14 0.07 0.04 0.01 0.00 0.18 0.07 -0.18 18 8 -0.03 -0.05 0.00 0.00 0.01 0.00 -0.09 -0.18 -0.06 19 6 0.02 0.05 0.00 -0.00 -0.01 -0.00 0.10 0.18 -0.05 20 1 0.02 0.02 -0.03 0.00 0.00 0.00 0.03 0.18 0.05 21 1 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.13 0.19 0.06 22 1 0.06 0.08 -0.01 -0.01 -0.01 0.00 -0.10 -0.18 0.08 23 1 -0.02 0.22 -0.17 -0.01 -0.01 0.01 -0.01 -0.07 0.12 24 1 -0.24 -0.01 0.08 -0.02 -0.03 0.02 -0.00 0.16 -0.15 25 1 -0.08 -0.05 0.01 0.03 -0.00 -0.02 -0.06 0.03 0.05 26 6 -0.03 -0.05 0.02 -0.00 0.01 0.00 -0.01 0.00 0.00 27 6 -0.00 0.03 0.03 -0.05 0.03 0.07 -0.00 0.00 0.01 28 6 0.04 0.01 -0.00 0.01 0.02 0.02 0.01 0.00 0.00 29 6 0.02 -0.00 -0.01 0.23 0.02 -0.05 0.01 -0.00 -0.01 30 6 -0.00 0.00 0.00 -0.01 -0.03 -0.06 -0.00 -0.00 -0.00 31 6 -0.02 -0.00 -0.01 -0.13 -0.04 -0.03 -0.00 -0.00 -0.00 32 1 0.04 -0.05 -0.05 -0.29 0.02 0.11 0.03 -0.01 -0.03 33 1 -0.04 -0.02 0.00 -0.31 -0.12 -0.12 -0.04 -0.01 -0.01 34 8 0.02 0.02 0.02 0.26 0.17 0.22 0.00 0.00 0.00 35 6 -0.03 -0.02 -0.02 -0.30 -0.18 -0.22 -0.00 -0.00 -0.00 36 1 -0.01 -0.01 -0.01 -0.23 -0.15 -0.15 -0.00 -0.00 -0.00 37 1 -0.01 -0.01 -0.01 -0.24 -0.11 -0.17 -0.00 -0.00 -0.00 38 1 -0.04 -0.02 -0.02 -0.22 -0.12 -0.13 -0.01 -0.01 -0.01 39 1 0.10 -0.02 -0.06 -0.14 0.07 0.18 0.01 0.00 0.01 40 1 0.01 -0.01 0.06 -0.11 0.02 0.06 0.01 0.01 0.01 41 1 -0.09 0.07 -0.16 0.06 -0.02 -0.01 -0.04 0.00 -0.02 42 1 0.34 -0.12 0.01 -0.06 0.01 0.02 0.10 -0.05 0.02 58 59 60 A A A Frequencies -- 1119.4469 1136.2842 1145.6225 Red. masses -- 4.5108 3.7787 1.3346 Frc consts -- 3.3305 2.8745 1.0320 IR Inten -- 388.0022 62.5572 5.3008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 0.11 -0.09 0.00 0.16 0.03 -0.01 -0.00 2 8 0.18 -0.05 0.02 0.07 0.00 -0.06 -0.01 0.00 0.02 3 6 -0.12 -0.06 -0.09 -0.02 -0.05 0.01 -0.01 -0.01 -0.03 4 8 0.19 0.07 -0.06 0.05 0.03 -0.02 -0.00 0.00 0.01 5 6 -0.16 0.06 0.12 -0.06 0.06 0.00 0.00 0.00 0.00 6 6 -0.08 -0.06 -0.08 0.09 -0.08 -0.02 -0.01 0.01 0.00 7 1 0.02 -0.16 -0.02 0.23 -0.07 -0.00 -0.03 0.01 -0.00 8 8 0.06 0.00 0.01 -0.07 0.04 0.01 0.01 -0.00 -0.00 9 6 -0.04 -0.02 0.01 0.04 -0.04 -0.01 -0.01 0.01 0.00 10 6 0.10 -0.07 -0.10 0.01 0.15 0.25 0.01 -0.02 -0.02 11 6 -0.12 -0.11 -0.05 0.06 0.04 -0.14 -0.01 0.01 -0.00 12 8 0.00 0.10 0.01 0.00 -0.04 0.01 -0.00 0.00 -0.00 13 1 0.02 -0.41 0.02 -0.01 0.33 -0.01 -0.00 -0.07 0.01 14 1 0.03 -0.18 0.01 -0.18 -0.07 -0.11 -0.01 0.03 -0.02 15 8 -0.01 0.05 0.07 0.01 -0.08 -0.16 -0.00 0.01 0.01 16 1 -0.03 0.07 0.12 -0.05 -0.01 0.09 -0.00 0.01 0.01 17 1 0.21 0.01 -0.14 -0.20 0.12 0.37 0.01 -0.02 -0.02 18 8 0.02 0.02 -0.00 -0.03 -0.04 0.01 0.00 -0.00 -0.00 19 6 -0.01 -0.02 -0.02 0.01 0.04 0.02 0.00 0.00 -0.01 20 1 0.01 0.05 0.04 0.00 -0.03 -0.05 0.00 0.01 0.01 21 1 0.03 0.06 0.04 -0.04 -0.09 -0.04 0.01 0.02 0.01 22 1 -0.05 -0.09 0.02 0.09 0.13 -0.02 -0.02 -0.02 0.01 23 1 0.02 0.06 0.09 -0.06 -0.27 -0.16 -0.00 0.03 0.02 24 1 -0.25 -0.18 0.20 -0.17 -0.03 0.02 -0.01 -0.01 0.01 25 1 0.07 0.01 -0.22 0.00 0.04 -0.15 0.05 -0.01 -0.01 26 6 -0.07 -0.00 0.03 -0.03 0.02 0.02 0.02 0.02 0.03 27 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.05 -0.02 -0.05 28 6 0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.07 -0.02 -0.01 29 6 -0.02 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.03 30 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.05 -0.01 -0.04 31 6 -0.00 -0.01 -0.02 -0.02 -0.01 -0.01 -0.06 -0.01 0.01 32 1 0.10 -0.05 -0.12 -0.06 0.01 0.02 -0.41 0.12 0.34 33 1 0.09 0.02 0.00 0.20 0.04 0.01 0.56 0.13 0.04 34 8 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 6 0.01 0.01 0.01 0.01 0.00 0.00 0.01 -0.01 -0.02 36 1 0.03 0.01 0.01 -0.01 -0.00 0.01 -0.06 -0.02 0.01 37 1 0.03 0.01 0.01 -0.01 0.00 0.00 -0.06 0.00 -0.00 38 1 0.00 0.00 0.00 0.02 0.02 0.02 0.07 0.05 0.06 39 1 0.14 -0.02 -0.09 -0.05 0.01 0.04 -0.33 0.07 0.23 40 1 0.02 0.01 0.02 0.10 0.03 -0.01 0.36 0.06 -0.01 41 1 -0.26 -0.10 -0.07 -0.14 -0.07 0.01 -0.05 -0.02 -0.03 42 1 -0.13 0.05 0.10 -0.12 -0.10 0.20 0.05 -0.01 0.01 61 62 63 A A A Frequencies -- 1146.6077 1162.2568 1168.6572 Red. masses -- 3.1711 4.5561 2.4531 Frc consts -- 2.4563 3.6262 1.9739 IR Inten -- 26.3086 137.4024 14.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.13 0.09 0.04 0.05 -0.02 -0.03 -0.18 0.01 2 8 0.01 0.02 -0.02 -0.03 -0.01 0.01 0.03 0.02 -0.01 3 6 -0.01 -0.03 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 4 8 0.02 0.03 0.02 -0.02 -0.00 0.00 0.00 0.02 -0.01 5 6 -0.04 -0.01 -0.10 0.01 0.01 -0.02 0.02 -0.07 0.13 6 6 0.01 0.01 0.14 0.14 -0.04 -0.03 -0.02 0.23 -0.09 7 1 0.16 0.09 0.11 0.14 -0.14 0.03 -0.19 0.65 -0.31 8 8 0.04 0.02 -0.03 -0.18 0.07 -0.01 -0.00 -0.03 0.02 9 6 -0.13 -0.03 -0.00 0.11 -0.24 -0.04 0.03 -0.03 -0.03 10 6 0.13 -0.06 -0.03 0.02 0.02 -0.10 0.01 0.02 0.00 11 6 -0.03 0.23 -0.11 -0.04 -0.03 0.02 -0.01 -0.04 -0.03 12 8 -0.05 -0.09 -0.01 -0.00 0.02 0.00 0.00 0.03 -0.00 13 1 -0.04 -0.42 0.02 0.00 -0.10 0.03 0.00 0.02 -0.01 14 1 0.05 0.42 -0.20 0.05 -0.06 0.03 -0.04 0.01 -0.06 15 8 -0.00 0.03 0.01 0.01 0.03 0.03 -0.00 0.00 -0.01 16 1 -0.05 0.09 0.20 -0.05 0.08 0.18 -0.03 0.02 0.03 17 1 -0.03 -0.13 0.06 0.22 0.16 -0.18 -0.06 -0.00 0.05 18 8 0.03 0.05 0.02 0.08 0.25 0.08 0.01 0.03 0.01 19 6 -0.01 -0.05 -0.01 -0.10 -0.18 0.08 -0.03 -0.01 0.02 20 1 -0.01 0.02 0.05 -0.07 -0.23 -0.04 0.05 0.00 -0.04 21 1 0.03 0.07 0.04 -0.14 -0.20 -0.05 -0.05 -0.12 -0.02 22 1 -0.08 -0.10 0.02 0.13 0.19 -0.07 0.09 0.09 -0.02 23 1 -0.10 -0.07 0.05 -0.01 -0.53 -0.19 -0.02 -0.03 -0.12 24 1 0.07 0.19 -0.17 -0.07 0.02 -0.04 0.08 -0.05 0.13 25 1 -0.11 0.02 0.12 -0.00 0.02 -0.05 0.05 -0.08 0.15 26 6 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 27 6 -0.01 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 28 6 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 0.00 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 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 32 1 0.07 -0.02 -0.07 -0.03 0.01 0.03 0.01 -0.00 -0.01 33 1 -0.04 -0.01 -0.01 0.02 0.00 0.00 0.01 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 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 38 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.06 -0.01 -0.04 -0.04 0.01 0.03 0.01 -0.00 -0.01 40 1 -0.03 0.01 -0.00 0.04 0.01 0.00 -0.00 0.00 -0.00 41 1 -0.07 0.01 -0.02 0.02 -0.01 0.00 -0.03 0.01 -0.01 42 1 0.16 -0.28 0.19 0.01 0.05 -0.03 -0.04 -0.41 0.12 64 65 66 A A A Frequencies -- 1178.2449 1185.0780 1189.3948 Red. masses -- 2.8555 1.2708 1.2830 Frc consts -- 2.3356 1.0515 1.0694 IR Inten -- 56.1899 0.7470 2.9027 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.05 0.10 -0.00 -0.00 -0.00 0.00 -0.01 0.01 2 8 -0.09 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 0.04 0.07 0.03 -0.00 -0.00 0.00 0.00 0.00 0.00 4 8 -0.06 -0.10 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.09 0.09 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.01 6 6 -0.12 -0.04 -0.10 0.00 0.00 0.00 0.00 0.01 -0.01 7 1 -0.23 -0.17 -0.04 0.00 0.00 0.00 -0.03 0.03 -0.02 8 8 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 9 6 -0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.05 0.02 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.06 -0.02 -0.14 0.00 0.00 0.00 -0.00 -0.00 -0.01 12 8 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 -0.39 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 1 -0.01 -0.09 -0.10 0.00 0.00 0.00 -0.01 0.00 -0.01 15 8 -0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 -0.07 0.06 0.13 0.00 -0.00 -0.00 0.00 -0.01 -0.02 17 1 -0.10 0.02 0.13 0.00 -0.00 -0.00 0.00 0.01 0.01 18 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 0.02 -0.02 19 6 -0.01 0.00 0.01 0.00 0.00 -0.00 0.12 -0.06 0.03 20 1 0.03 0.02 -0.01 -0.00 -0.00 0.00 -0.46 -0.52 0.05 21 1 -0.02 -0.05 -0.00 0.00 0.00 -0.00 0.11 0.61 -0.16 22 1 0.04 0.04 -0.01 -0.00 -0.00 0.00 -0.19 0.20 -0.04 23 1 -0.03 -0.06 -0.04 0.00 0.00 0.00 0.02 -0.01 0.03 24 1 0.06 -0.30 0.23 -0.00 0.00 -0.00 -0.01 -0.01 0.02 25 1 0.16 0.06 -0.27 -0.00 -0.00 0.00 0.01 -0.00 -0.01 26 6 -0.01 -0.00 0.01 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 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.01 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 -0.00 -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 0.10 -0.04 -0.10 -0.00 -0.00 0.00 0.01 -0.00 -0.01 33 1 -0.12 -0.04 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.00 34 8 -0.01 -0.00 0.00 0.01 -0.05 0.03 -0.00 -0.00 -0.00 35 6 0.00 0.00 0.00 -0.02 0.12 -0.07 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.48 0.14 0.45 -0.00 -0.00 -0.00 37 1 -0.01 -0.01 -0.00 -0.42 -0.44 -0.28 -0.00 0.00 0.00 38 1 -0.01 -0.01 -0.01 0.04 -0.23 0.13 0.00 0.00 -0.00 39 1 -0.04 0.02 0.04 0.00 -0.01 0.01 -0.00 0.00 0.00 40 1 0.04 0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 41 1 -0.00 0.07 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.37 -0.17 0.24 -0.00 0.00 -0.00 0.00 -0.03 0.02 67 68 69 A A A Frequencies -- 1208.1188 1218.5161 1223.9688 Red. masses -- 1.1648 1.3899 1.4922 Frc consts -- 1.0017 1.2159 1.3171 IR Inten -- 35.5566 8.3964 34.8882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 2 8 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 3 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.01 4 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 5 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.02 6 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 7 1 0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.03 -0.08 0.06 8 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.05 0.06 10 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 11 6 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 12 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 13 1 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.25 0.01 14 1 -0.01 0.03 -0.00 -0.00 -0.01 0.00 0.26 -0.00 0.04 15 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 16 1 0.01 -0.01 -0.03 -0.00 0.00 0.01 -0.05 0.07 0.18 17 1 0.02 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.09 -0.03 18 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.10 19 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.13 20 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.28 -0.23 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 -0.33 -0.21 22 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.31 0.52 -0.09 23 1 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.09 -0.16 -0.06 24 1 -0.05 0.02 -0.01 0.01 -0.00 0.00 0.09 0.03 -0.03 25 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.10 0.00 0.04 26 6 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 -0.00 -0.01 27 6 0.05 0.02 0.01 -0.00 -0.01 -0.02 0.00 0.00 0.00 28 6 -0.04 0.01 0.03 0.00 -0.01 -0.02 -0.00 -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 -0.02 -0.04 0.03 0.01 0.01 0.00 0.00 0.00 32 1 0.28 -0.12 -0.31 0.05 0.00 -0.02 -0.00 0.00 0.01 33 1 -0.38 -0.11 -0.08 -0.01 0.00 0.01 -0.02 -0.00 -0.00 34 8 -0.03 -0.00 0.01 -0.00 0.03 0.06 -0.00 0.00 0.00 35 6 0.03 -0.00 -0.01 0.08 -0.05 -0.11 0.00 -0.00 -0.00 36 1 -0.08 -0.02 0.02 -0.38 -0.13 0.06 -0.00 -0.00 0.00 37 1 -0.09 0.00 0.00 -0.41 0.01 -0.02 -0.00 0.00 -0.00 38 1 0.08 0.05 0.06 0.49 0.33 0.42 0.01 0.00 0.00 39 1 -0.35 0.12 0.32 0.19 -0.08 -0.21 -0.02 0.00 0.01 40 1 0.56 0.15 0.08 -0.08 -0.03 -0.03 0.02 0.01 0.00 41 1 0.03 -0.01 -0.01 -0.02 -0.00 0.00 0.01 0.02 -0.02 42 1 -0.04 0.03 -0.03 0.01 -0.00 0.00 -0.00 -0.02 -0.01 70 71 72 A A A Frequencies -- 1242.8188 1246.9486 1260.2882 Red. masses -- 1.4687 1.7789 1.2555 Frc consts -- 1.3366 1.6297 1.1749 IR Inten -- 39.4919 6.1682 10.9445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.04 0.00 -0.02 0.02 -0.02 -0.03 -0.06 2 8 0.01 -0.01 0.02 0.00 0.00 0.01 -0.01 0.00 0.01 3 6 -0.05 -0.03 0.00 -0.07 0.01 0.02 0.01 0.02 -0.01 4 8 0.00 0.05 0.02 0.00 -0.01 -0.00 0.00 -0.03 -0.02 5 6 -0.01 -0.06 -0.02 0.00 0.03 0.01 0.01 0.02 0.01 6 6 0.00 0.03 -0.02 -0.00 -0.01 0.01 0.02 0.00 0.03 7 1 -0.01 -0.23 0.10 0.02 0.09 -0.04 0.01 0.15 -0.04 8 8 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 9 6 0.01 -0.01 -0.03 -0.01 0.00 0.01 0.01 0.01 -0.02 10 6 0.01 0.03 0.05 0.00 -0.01 -0.02 -0.00 0.03 0.06 11 6 -0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.01 -0.02 0.04 12 8 -0.01 0.03 0.01 0.00 -0.01 -0.00 -0.02 0.02 -0.01 13 1 0.00 -0.23 0.01 0.00 0.09 -0.00 -0.01 -0.38 0.01 14 1 0.37 -0.21 0.12 -0.14 0.06 -0.04 0.55 0.05 0.07 15 8 0.00 -0.01 -0.03 -0.00 0.00 0.01 0.01 -0.01 -0.04 16 1 -0.05 0.05 0.14 0.01 -0.01 -0.02 -0.07 0.08 0.21 17 1 -0.12 0.01 0.14 0.02 -0.03 -0.04 -0.12 -0.02 0.13 18 8 -0.01 0.00 0.04 0.00 -0.00 -0.01 -0.01 -0.01 0.02 19 6 0.01 -0.01 -0.04 -0.00 0.00 0.01 0.01 -0.00 -0.03 20 1 -0.00 0.08 0.08 0.00 -0.03 -0.02 -0.00 0.05 0.05 21 1 0.07 0.12 0.07 -0.02 -0.03 -0.02 0.04 0.07 0.04 22 1 -0.10 -0.16 0.03 0.03 0.05 -0.01 -0.06 -0.10 0.01 23 1 0.01 0.04 -0.04 -0.01 -0.01 0.01 0.00 -0.02 -0.03 24 1 0.49 0.02 -0.00 -0.25 -0.01 0.01 -0.46 0.05 -0.05 25 1 -0.38 0.02 0.10 0.20 -0.01 -0.06 0.31 -0.04 -0.02 26 6 0.08 -0.00 -0.04 0.21 0.02 -0.03 -0.01 -0.00 0.01 27 6 0.02 0.00 -0.00 0.03 -0.01 -0.02 -0.01 -0.00 -0.00 28 6 -0.03 -0.01 -0.00 -0.07 -0.03 -0.03 0.01 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.02 0.01 0.00 0.00 0.00 -0.00 30 6 -0.01 0.01 0.02 -0.03 0.02 0.05 0.00 -0.00 -0.00 31 6 0.01 -0.00 -0.01 0.03 -0.01 -0.03 -0.00 -0.00 0.00 32 1 -0.04 0.02 0.05 -0.06 0.03 0.07 0.00 -0.01 -0.01 33 1 -0.14 -0.02 0.00 -0.29 -0.05 0.01 0.03 0.01 -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 -0.02 0.00 0.00 0.00 39 1 -0.11 0.02 0.07 -0.24 0.03 0.13 0.02 -0.00 -0.01 40 1 -0.03 -0.01 -0.01 -0.33 -0.11 -0.08 -0.02 -0.01 0.00 41 1 -0.11 0.09 -0.05 -0.67 -0.16 0.05 -0.00 -0.11 0.05 42 1 -0.00 -0.21 0.09 0.03 0.05 -0.01 0.08 0.16 -0.16 73 74 75 A A A Frequencies -- 1273.2283 1298.6800 1313.1694 Red. masses -- 1.1381 5.0031 1.2603 Frc consts -- 1.0870 4.9716 1.2804 IR Inten -- 75.1885 300.2511 16.8681 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 -0.00 0.02 -0.05 0.05 2 8 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 3 6 0.00 -0.00 -0.00 0.05 -0.01 -0.03 -0.00 -0.01 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 -0.00 0.00 0.02 0.02 6 6 0.02 0.00 0.00 -0.00 0.01 -0.00 -0.04 -0.07 -0.06 7 1 -0.11 0.02 -0.01 -0.01 -0.04 0.02 0.23 0.25 -0.21 8 8 -0.03 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.02 9 6 0.05 0.02 0.03 -0.00 0.00 -0.01 0.02 0.01 -0.01 10 6 -0.04 -0.02 0.03 0.00 0.01 -0.00 -0.02 0.02 0.00 11 6 0.01 0.02 -0.02 0.01 -0.00 0.01 0.03 -0.02 0.05 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 13 1 -0.00 -0.32 -0.01 -0.00 0.02 -0.00 -0.01 -0.20 0.01 14 1 0.20 0.24 -0.10 -0.03 -0.03 0.02 -0.00 0.40 -0.15 15 8 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.01 -0.00 -0.01 16 1 0.13 -0.18 -0.44 -0.02 0.02 0.05 -0.02 0.04 0.10 17 1 0.35 0.59 0.02 -0.04 -0.08 -0.01 -0.05 -0.14 -0.05 18 8 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.01 19 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 20 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 21 1 -0.01 -0.03 -0.00 0.00 0.01 0.00 0.01 0.01 0.01 22 1 0.00 -0.02 0.01 -0.01 -0.01 -0.00 -0.02 -0.03 0.00 23 1 0.11 -0.05 0.14 -0.02 0.00 -0.03 0.00 -0.11 -0.03 24 1 0.02 -0.00 0.01 0.06 0.00 -0.00 0.37 -0.11 0.10 25 1 -0.05 0.01 -0.01 -0.05 -0.01 0.03 -0.24 0.07 -0.11 26 6 0.00 0.00 0.00 -0.04 0.05 0.09 0.01 0.00 -0.00 27 6 -0.00 -0.00 -0.00 -0.15 0.01 0.07 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 0.14 -0.04 -0.12 -0.00 -0.00 -0.00 29 6 0.01 0.00 -0.00 0.37 0.06 -0.02 -0.00 -0.00 -0.00 30 6 -0.00 -0.00 -0.00 0.03 -0.02 -0.04 -0.00 0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.04 -0.06 -0.09 0.00 -0.00 -0.00 32 1 -0.01 0.00 0.00 -0.42 0.07 0.26 0.01 -0.00 -0.01 33 1 0.00 0.00 -0.00 -0.12 -0.07 -0.08 0.00 0.00 0.00 34 8 -0.01 -0.00 0.00 -0.27 -0.03 0.04 0.00 0.00 -0.00 35 6 0.00 0.00 0.00 0.14 0.05 0.04 -0.00 -0.00 -0.00 36 1 -0.01 -0.00 -0.00 -0.31 -0.04 0.02 0.00 0.00 0.00 37 1 -0.01 -0.00 0.00 -0.31 -0.05 0.02 0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.06 -0.00 -0.03 -0.00 -0.00 -0.00 39 1 -0.00 0.00 0.00 -0.11 0.05 0.13 -0.01 0.00 0.01 40 1 -0.03 -0.01 -0.00 -0.33 -0.03 0.05 -0.01 -0.00 -0.01 41 1 -0.06 0.02 -0.02 0.01 0.03 -0.06 -0.05 0.11 -0.06 42 1 -0.05 -0.07 0.05 -0.12 -0.00 -0.01 -0.11 0.48 -0.24 76 77 78 A A A Frequencies -- 1333.8637 1341.4081 1348.1644 Red. masses -- 1.2374 1.2965 1.2516 Frc consts -- 1.2972 1.3745 1.3403 IR Inten -- 17.2510 11.2482 6.5041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 -0.00 -0.00 -0.03 0.01 0.02 -0.01 2 8 -0.00 0.01 0.01 -0.00 0.00 0.02 0.01 -0.00 0.00 3 6 -0.04 0.01 0.01 0.04 0.00 -0.02 0.00 0.01 0.01 4 8 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.04 0.00 5 6 -0.01 0.01 -0.00 -0.03 -0.00 -0.03 -0.04 0.01 -0.03 6 6 -0.04 -0.03 -0.02 -0.05 0.02 -0.02 -0.04 0.04 -0.00 7 1 0.41 0.14 -0.09 0.51 -0.01 0.02 0.47 -0.06 0.07 8 8 -0.00 0.02 0.02 -0.00 0.01 0.02 -0.01 -0.00 0.02 9 6 -0.01 -0.04 0.02 0.00 -0.03 0.01 0.03 0.04 -0.00 10 6 0.03 -0.01 -0.01 0.01 0.00 -0.00 -0.03 0.01 0.01 11 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 12 8 0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 13 1 0.00 0.13 -0.01 0.00 0.02 -0.00 -0.00 -0.13 0.00 14 1 0.08 -0.15 0.07 0.04 -0.11 0.06 -0.04 0.03 -0.03 15 8 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 16 1 0.03 -0.04 -0.11 0.01 -0.02 -0.05 0.00 -0.00 -0.02 17 1 -0.04 0.24 0.16 -0.03 0.12 0.08 0.12 -0.14 -0.18 18 8 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 19 6 -0.00 0.00 0.02 -0.00 0.00 0.01 0.00 0.00 -0.01 20 1 0.01 -0.02 -0.03 0.01 -0.02 -0.02 -0.01 0.01 0.01 21 1 -0.02 -0.01 -0.02 -0.01 -0.00 -0.02 0.01 0.00 0.01 22 1 0.03 0.05 -0.01 0.02 0.03 -0.00 -0.02 -0.04 0.01 23 1 0.06 0.15 0.12 0.05 0.12 0.08 0.00 -0.18 -0.04 24 1 0.10 -0.02 0.02 0.19 -0.03 0.01 0.11 -0.02 -0.00 25 1 -0.01 0.00 -0.01 0.26 -0.07 0.10 0.46 -0.09 0.12 26 6 0.00 -0.03 -0.05 0.00 0.04 0.07 -0.00 -0.01 -0.02 27 6 -0.00 0.01 0.01 0.02 -0.00 -0.01 -0.03 -0.01 -0.01 28 6 -0.01 0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.00 0.00 29 6 0.02 0.01 0.02 -0.01 -0.03 -0.05 0.00 0.03 0.06 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 0.01 0.02 0.02 -0.01 -0.02 32 1 -0.18 0.07 0.17 0.29 -0.11 -0.28 -0.16 0.06 0.15 33 1 -0.19 -0.05 -0.02 0.33 0.09 0.05 -0.20 -0.06 -0.03 34 8 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 35 6 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.01 36 1 -0.00 0.00 0.00 -0.03 -0.01 0.01 0.04 0.01 -0.01 37 1 -0.00 -0.00 0.00 -0.03 0.00 -0.00 0.04 -0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 39 1 0.09 -0.03 -0.09 -0.21 0.08 0.21 0.16 -0.06 -0.16 40 1 0.17 0.05 0.04 -0.33 -0.09 -0.05 0.22 0.06 0.02 41 1 0.18 -0.17 0.14 -0.08 0.05 -0.06 -0.08 0.21 -0.11 42 1 0.57 0.13 -0.05 0.06 -0.04 -0.00 -0.22 -0.23 0.09 79 80 81 A A A Frequencies -- 1355.1490 1365.3505 1390.5551 Red. masses -- 1.3124 4.5955 1.2304 Frc consts -- 1.4200 5.0475 1.4018 IR Inten -- 12.0854 14.5513 35.8786 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.03 -0.01 -0.02 -0.01 -0.03 -0.01 2 8 0.01 -0.00 0.00 -0.03 0.00 0.02 0.01 0.01 0.02 3 6 0.02 -0.01 0.00 0.09 -0.01 -0.07 0.01 -0.03 0.01 4 8 -0.01 -0.02 -0.00 -0.02 0.04 0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 -0.01 0.02 -0.03 0.01 0.00 0.01 0.00 6 6 0.01 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.01 7 1 -0.12 -0.06 0.03 -0.05 0.02 -0.04 -0.06 0.06 -0.04 8 8 0.01 0.01 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 9 6 -0.04 -0.09 0.01 0.01 0.03 0.00 0.01 0.05 0.04 10 6 0.03 -0.01 -0.03 -0.00 -0.00 0.01 0.07 -0.00 -0.05 11 6 -0.02 -0.01 0.04 -0.00 0.02 -0.02 -0.01 0.04 0.00 12 8 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 0.01 13 1 -0.00 0.09 0.01 0.00 0.02 -0.00 -0.00 -0.01 -0.00 14 1 0.04 0.09 0.01 0.03 -0.17 0.07 -0.01 -0.34 0.18 15 8 -0.00 0.01 -0.03 -0.00 -0.00 0.01 -0.02 -0.01 0.01 16 1 -0.02 0.03 0.09 0.02 -0.02 -0.06 0.09 -0.12 -0.27 17 1 -0.29 0.30 0.36 0.10 -0.07 -0.11 -0.20 0.13 0.22 18 8 0.02 0.01 -0.02 -0.01 -0.00 0.01 -0.01 0.00 0.02 19 6 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.01 0.00 -0.01 20 1 0.03 -0.02 -0.03 -0.01 0.00 0.01 -0.06 -0.03 0.02 21 1 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.00 -0.06 0.01 22 1 0.06 0.10 -0.02 -0.02 -0.03 0.01 -0.06 -0.08 0.03 23 1 0.07 0.47 0.17 -0.05 -0.13 -0.09 -0.26 -0.33 -0.40 24 1 0.05 -0.01 0.01 0.03 0.01 -0.00 -0.01 0.01 -0.01 25 1 0.12 -0.02 0.00 -0.32 0.04 -0.01 0.03 0.00 -0.04 26 6 -0.00 0.01 0.01 0.05 0.14 0.23 -0.00 0.00 -0.01 27 6 -0.03 -0.01 -0.01 -0.15 -0.08 -0.09 0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.01 0.06 -0.05 -0.11 -0.00 0.00 0.00 29 6 -0.00 0.03 0.05 -0.03 0.14 0.26 -0.00 -0.00 -0.00 30 6 -0.01 -0.01 -0.01 -0.17 -0.07 -0.06 0.00 0.00 0.00 31 6 0.02 -0.01 -0.02 0.11 -0.04 -0.11 -0.00 0.00 0.00 32 1 -0.06 0.02 0.06 0.10 -0.04 -0.10 -0.00 -0.00 0.00 33 1 -0.09 -0.03 -0.02 0.04 -0.01 -0.03 -0.00 -0.00 -0.00 34 8 0.02 -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 -0.00 0.02 -0.00 -0.00 -0.00 36 1 0.04 0.01 -0.01 0.18 0.05 -0.03 0.00 0.00 -0.00 37 1 0.04 -0.00 -0.00 0.19 -0.00 -0.01 0.00 -0.00 -0.00 38 1 -0.02 -0.01 -0.00 -0.12 -0.06 -0.06 0.00 0.00 0.00 39 1 0.09 -0.04 -0.10 0.07 -0.06 -0.13 0.01 -0.00 -0.01 40 1 0.13 0.03 0.00 0.19 0.00 -0.05 0.01 0.01 -0.00 41 1 -0.14 0.24 -0.15 -0.12 -0.36 0.08 -0.10 0.41 -0.22 42 1 -0.40 0.11 -0.09 0.37 0.09 -0.03 0.03 0.17 -0.11 82 83 84 A A A Frequencies -- 1398.3753 1405.6995 1422.0110 Red. masses -- 1.2269 1.2780 1.4227 Frc consts -- 1.4135 1.4879 1.6950 IR Inten -- 16.0782 35.2618 26.2014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.03 -0.00 -0.01 -0.02 -0.02 0.02 2 8 0.00 0.01 0.03 -0.01 -0.00 -0.01 -0.00 0.01 0.01 3 6 -0.00 -0.05 0.03 0.03 0.00 -0.01 0.04 -0.03 0.01 4 8 -0.01 -0.02 -0.02 -0.00 0.02 -0.00 -0.00 0.01 -0.01 5 6 0.01 0.02 0.01 0.06 -0.03 0.02 0.08 -0.04 0.02 6 6 0.03 -0.05 0.02 -0.04 0.00 -0.00 -0.07 0.04 -0.02 7 1 -0.10 0.25 -0.14 0.26 0.05 -0.01 0.22 -0.22 0.13 8 8 -0.02 0.01 0.00 -0.03 0.01 0.01 0.03 0.01 -0.01 9 6 -0.02 -0.00 -0.04 -0.01 0.01 -0.03 0.01 -0.08 0.04 10 6 -0.03 -0.01 0.04 0.01 -0.00 -0.03 -0.05 0.05 0.03 11 6 -0.01 0.03 -0.03 0.08 0.03 0.00 0.03 -0.01 -0.02 12 8 0.00 -0.00 0.01 -0.03 0.02 0.01 -0.01 0.00 -0.00 13 1 0.00 0.07 -0.00 -0.01 -0.34 0.02 -0.00 -0.11 0.00 14 1 0.06 -0.19 0.07 -0.27 -0.36 0.14 -0.01 0.05 -0.05 15 8 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 16 1 -0.04 0.05 0.12 0.02 -0.03 -0.06 0.02 -0.03 -0.08 17 1 0.19 -0.13 -0.19 -0.21 0.00 0.14 0.19 -0.09 -0.22 18 8 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.01 -0.00 19 6 -0.01 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 20 1 0.05 0.04 -0.01 0.03 0.02 -0.01 -0.02 -0.04 -0.01 21 1 0.00 0.04 -0.00 -0.00 0.02 -0.01 -0.01 -0.01 -0.01 22 1 0.04 0.06 -0.02 0.03 0.03 -0.01 0.00 -0.01 0.01 23 1 0.25 0.02 0.42 0.21 -0.17 0.36 -0.18 0.45 -0.32 24 1 -0.05 -0.00 0.01 -0.27 0.06 -0.06 -0.35 0.12 -0.10 25 1 -0.05 0.03 -0.08 -0.30 0.04 -0.02 -0.27 0.03 -0.03 26 6 0.01 0.01 0.00 -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 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.01 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 6 -0.01 -0.00 0.00 0.02 0.00 -0.00 0.02 0.00 -0.00 31 6 0.01 -0.00 -0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 32 1 0.01 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.01 33 1 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -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 -0.01 -0.00 0.00 -0.01 37 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 38 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.02 0.01 0.02 0.05 -0.01 -0.04 0.05 -0.02 -0.05 40 1 -0.02 0.00 -0.00 0.03 0.01 0.00 0.03 0.01 -0.00 41 1 -0.04 0.58 -0.29 -0.12 -0.16 0.05 -0.21 0.23 -0.16 42 1 0.20 -0.05 0.03 -0.26 -0.04 -0.02 0.17 0.09 -0.01 85 86 87 A A A Frequencies -- 1427.1209 1432.4780 1436.6631 Red. masses -- 1.4537 1.5461 1.7505 Frc consts -- 1.7444 1.8693 2.1287 IR Inten -- 2.9559 42.7152 78.1868 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.02 0.05 0.07 -0.06 0.01 0.04 -0.03 2 8 0.01 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.02 3 6 -0.04 -0.02 0.02 0.07 0.01 -0.02 -0.12 -0.00 0.03 4 8 0.01 0.00 -0.02 -0.00 0.02 0.01 0.02 -0.02 -0.01 5 6 0.07 -0.02 0.02 0.00 0.02 -0.00 -0.00 0.03 -0.00 6 6 -0.06 -0.00 0.01 -0.03 -0.11 0.07 -0.00 -0.06 0.06 7 1 0.30 0.01 0.02 0.11 0.53 -0.25 0.01 0.31 -0.13 8 8 -0.01 0.00 0.01 0.02 0.01 -0.01 0.02 0.01 -0.02 9 6 0.01 0.04 0.00 0.00 -0.02 0.03 -0.00 -0.06 0.03 10 6 0.05 -0.03 -0.03 -0.01 -0.00 0.01 -0.03 0.03 -0.01 11 6 -0.06 -0.07 0.04 -0.06 0.01 -0.01 0.10 -0.00 0.00 12 8 0.02 -0.02 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 13 1 0.01 0.27 -0.01 0.01 0.17 -0.01 -0.01 -0.36 0.01 14 1 0.10 0.45 -0.18 0.20 -0.08 0.06 -0.24 -0.09 0.00 15 8 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.03 0.03 0.06 -0.01 0.01 0.01 0.02 -0.02 -0.06 17 1 -0.16 0.11 0.20 0.11 0.04 -0.06 -0.06 0.01 0.00 18 8 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 19 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 20 1 -0.02 -0.01 -0.00 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 21 1 -0.00 -0.02 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 22 1 -0.02 -0.04 0.01 -0.02 -0.03 0.01 0.00 -0.00 0.01 23 1 0.02 -0.27 0.03 -0.14 0.12 -0.23 -0.15 0.31 -0.25 24 1 -0.36 0.08 -0.08 0.05 -0.10 0.06 -0.02 -0.01 0.01 25 1 -0.26 0.04 -0.03 -0.18 0.06 -0.01 0.03 0.03 -0.05 26 6 0.02 0.01 0.00 -0.03 -0.01 0.00 0.05 0.00 -0.01 27 6 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.02 28 6 0.02 -0.01 -0.02 -0.03 0.01 0.03 0.05 -0.02 -0.05 29 6 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.00 0.00 30 6 -0.03 -0.00 0.00 0.04 0.00 -0.01 -0.08 -0.00 0.02 31 6 0.02 0.00 -0.01 -0.04 0.00 0.01 0.06 -0.00 -0.02 32 1 -0.00 0.01 0.02 0.01 -0.02 -0.04 -0.03 0.04 0.07 33 1 0.05 0.02 0.02 -0.05 -0.03 -0.03 0.10 0.05 0.05 34 8 0.01 0.00 0.00 -0.01 -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 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.00 -0.00 0.03 37 1 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.02 0.01 38 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 39 1 -0.07 0.02 0.06 0.11 -0.04 -0.10 -0.17 0.06 0.17 40 1 -0.02 0.00 0.01 0.04 -0.00 -0.01 -0.03 0.01 0.02 41 1 0.17 0.21 -0.08 -0.29 -0.20 0.03 0.50 0.09 0.06 42 1 0.01 -0.26 0.14 -0.27 -0.32 0.11 -0.12 -0.24 0.09 88 89 90 A A A Frequencies -- 1455.0209 1460.6736 1476.6574 Red. masses -- 1.6690 1.7902 2.2914 Frc consts -- 2.0819 2.2504 2.9439 IR Inten -- 7.1095 67.5708 16.8918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.02 -0.07 0.07 -0.05 0.04 -0.02 0.02 2 8 -0.01 0.00 0.02 -0.00 -0.00 0.02 0.01 0.00 -0.02 3 6 0.04 -0.01 -0.01 0.04 -0.01 -0.01 -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 -0.02 -0.00 -0.01 -0.03 0.01 -0.01 0.02 -0.00 0.01 6 6 0.02 -0.01 0.01 0.05 -0.02 0.02 -0.02 0.01 -0.00 7 1 -0.06 0.02 -0.01 -0.14 0.07 -0.03 0.06 -0.01 0.01 8 8 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 9 6 0.04 0.04 0.00 -0.04 -0.04 -0.01 0.01 -0.00 0.00 10 6 -0.07 -0.13 -0.03 0.08 0.12 -0.03 -0.01 -0.01 0.01 11 6 0.11 -0.03 0.02 0.06 -0.09 0.04 -0.02 0.03 -0.01 12 8 -0.01 0.02 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 13 1 -0.00 -0.15 0.02 -0.01 -0.19 -0.01 0.00 0.02 0.00 14 1 -0.39 0.10 -0.10 -0.10 0.33 -0.16 0.06 -0.10 0.05 15 8 0.02 0.03 -0.03 -0.03 -0.02 0.03 0.00 0.00 -0.00 16 1 -0.15 0.21 0.48 0.13 -0.18 -0.43 -0.00 0.01 0.02 17 1 -0.06 0.40 0.21 -0.33 -0.32 0.08 0.07 0.02 -0.04 18 8 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 19 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 -0.04 -0.02 0.01 0.05 0.04 0.00 -0.01 -0.02 -0.01 21 1 0.00 -0.04 0.01 -0.00 0.05 -0.00 -0.00 -0.02 -0.00 22 1 -0.03 -0.05 0.01 0.04 0.08 -0.03 -0.01 -0.03 0.01 23 1 -0.06 0.00 -0.17 0.04 0.00 0.15 -0.01 0.02 -0.02 24 1 0.05 -0.02 0.01 0.09 -0.05 0.03 -0.06 0.08 -0.04 25 1 0.04 -0.01 0.03 0.07 -0.01 0.04 -0.01 0.01 -0.08 26 6 -0.01 0.01 0.02 -0.01 0.01 0.03 0.04 0.07 0.11 27 6 0.02 -0.00 -0.01 0.03 -0.01 -0.02 0.14 -0.00 -0.05 28 6 -0.03 0.00 0.02 -0.04 0.00 0.02 -0.12 -0.02 -0.00 29 6 0.01 0.01 0.01 0.02 0.01 0.02 0.04 0.06 0.10 30 6 0.04 -0.00 -0.01 0.05 -0.00 -0.02 0.11 -0.01 -0.05 31 6 -0.04 -0.00 0.01 -0.05 -0.00 0.01 -0.11 -0.02 -0.00 32 1 0.03 -0.03 -0.06 0.04 -0.04 -0.08 0.07 -0.10 -0.20 33 1 -0.06 -0.03 -0.03 -0.07 -0.04 -0.04 -0.27 -0.12 -0.13 34 8 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.02 -0.02 35 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 0.01 36 1 0.00 0.00 -0.02 0.01 0.01 -0.03 0.09 0.02 -0.04 37 1 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.10 -0.02 -0.01 38 1 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.05 0.07 39 1 0.07 -0.03 -0.09 0.09 -0.04 -0.11 0.06 -0.10 -0.19 40 1 -0.03 -0.02 -0.03 -0.06 -0.03 -0.04 -0.40 -0.15 -0.13 41 1 -0.14 0.07 -0.07 -0.10 0.04 -0.05 0.59 0.08 0.03 42 1 0.35 -0.12 0.10 0.33 -0.19 0.13 -0.19 0.04 -0.04 91 92 93 A A A Frequencies -- 1499.0100 1500.1499 1513.8019 Red. masses -- 1.1660 1.2026 1.0493 Frc consts -- 1.5437 1.5946 1.4168 IR Inten -- 0.5715 8.0018 3.3121 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 0.02 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 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 1 0.03 -0.01 0.01 -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 0.02 0.02 0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 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 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 15 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.02 0.06 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.00 18 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.00 19 6 -0.04 -0.09 -0.02 0.00 0.00 0.00 -0.05 0.03 -0.02 20 1 0.24 0.39 0.25 -0.01 -0.01 -0.01 -0.15 -0.31 -0.26 21 1 0.13 0.44 0.23 -0.01 -0.02 -0.01 0.20 0.17 0.47 22 1 0.28 0.52 -0.26 -0.01 -0.02 0.01 0.65 -0.29 0.04 23 1 -0.08 -0.03 -0.12 0.00 -0.00 0.01 -0.00 -0.00 0.01 24 1 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 25 1 -0.01 0.00 -0.00 -0.01 0.00 0.02 0.01 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 0.00 -0.01 0.01 0.02 -0.00 -0.00 0.00 28 6 0.00 -0.00 -0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 30 6 0.00 0.00 0.00 0.03 0.01 0.01 0.00 0.00 0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.07 0.02 0.05 0.00 0.00 -0.00 33 1 -0.01 -0.00 -0.00 -0.08 -0.02 -0.01 0.00 0.00 0.00 34 8 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 -0.00 0.00 0.00 35 6 -0.00 -0.00 -0.00 -0.08 -0.04 -0.05 -0.00 -0.00 -0.00 36 1 0.02 0.00 0.01 0.49 0.04 0.20 0.00 -0.00 0.00 37 1 0.02 0.01 0.00 0.44 0.28 0.06 0.00 0.00 0.00 38 1 0.01 0.01 0.02 0.30 0.30 0.43 0.00 0.00 0.00 39 1 -0.01 0.00 0.00 -0.12 0.05 0.13 0.00 0.00 0.00 40 1 -0.01 -0.00 -0.00 -0.06 -0.00 0.02 0.00 0.00 0.00 41 1 0.01 0.00 -0.00 -0.05 -0.01 -0.01 -0.00 -0.00 0.00 42 1 -0.01 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 1521.0775 1532.4420 1534.6671 Red. masses -- 1.0481 1.0973 1.0606 Frc consts -- 1.4287 1.5183 1.4718 IR Inten -- 5.4952 3.4000 37.5083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.01 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 -0.01 -0.01 0.00 0.01 -0.00 -0.00 4 8 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.02 0.05 -0.07 0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 -0.00 0.00 7 1 0.00 0.00 -0.00 -0.01 -0.04 0.01 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 -0.01 0.01 -0.00 0.00 -0.00 15 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.00 0.00 -0.00 0.01 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 0.03 -0.00 -0.03 0.00 0.00 -0.00 21 1 -0.00 -0.00 -0.00 -0.01 0.03 -0.02 -0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 0.01 -0.02 0.01 -0.00 0.00 0.00 23 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 1 0.00 0.00 -0.00 -0.22 -0.64 0.22 -0.00 0.00 -0.00 25 1 -0.00 -0.00 -0.00 -0.14 0.09 0.67 -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 -0.02 -0.01 34 8 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 35 6 0.01 -0.05 0.03 0.00 0.00 0.00 0.02 -0.02 -0.04 36 1 0.45 0.07 -0.18 -0.01 0.00 -0.00 -0.06 -0.09 0.65 37 1 -0.47 0.06 0.11 -0.01 -0.01 -0.00 -0.19 0.57 0.28 38 1 -0.11 0.62 -0.35 -0.00 -0.00 -0.01 -0.16 -0.17 -0.25 39 1 0.00 -0.02 0.01 -0.01 -0.00 0.00 0.01 -0.01 -0.01 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 0.04 0.04 -0.02 0.00 -0.00 -0.00 42 1 0.00 -0.00 0.00 0.01 0.05 -0.03 0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 1540.0516 1570.7608 1639.0749 Red. masses -- 1.0534 2.6210 6.3446 Frc consts -- 1.4721 3.8102 10.0427 IR Inten -- 6.2277 62.6814 17.2508 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 -0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.06 0.00 0.02 0.03 0.02 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 -0.01 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 0.01 0.01 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 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.00 0.01 0.01 0.01 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 -0.03 -0.02 0.05 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 1 0.52 -0.00 -0.48 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.14 0.47 -0.40 0.00 -0.00 0.00 -0.00 -0.00 0.00 22 1 0.03 -0.24 0.11 -0.00 0.00 -0.00 -0.00 -0.00 0.00 23 1 -0.03 -0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 1 0.02 0.04 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.00 25 1 0.01 -0.01 -0.04 0.01 0.00 0.01 0.01 -0.00 -0.02 26 6 -0.00 -0.00 -0.00 0.15 -0.01 -0.07 -0.09 -0.18 -0.28 27 6 -0.00 -0.00 -0.00 -0.09 -0.04 -0.04 0.12 0.11 0.15 28 6 0.00 0.00 0.00 -0.07 0.03 0.08 0.09 -0.12 -0.25 29 6 0.00 -0.00 -0.00 0.19 0.02 -0.02 0.01 0.18 0.32 30 6 -0.00 0.00 0.00 -0.13 -0.06 -0.07 -0.04 -0.09 -0.14 31 6 -0.00 0.00 0.00 -0.06 0.06 0.12 -0.10 0.10 0.21 32 1 0.00 -0.00 -0.00 0.35 -0.09 -0.27 0.28 -0.03 -0.14 33 1 0.00 0.00 0.00 0.42 0.08 0.01 0.10 -0.06 -0.14 34 8 -0.00 0.00 0.00 -0.05 -0.01 0.00 0.02 -0.02 -0.03 35 6 -0.00 -0.00 0.00 -0.03 -0.01 -0.02 -0.00 0.01 0.01 36 1 0.00 0.00 -0.00 0.17 -0.00 0.18 -0.04 0.01 -0.02 37 1 0.00 -0.00 -0.00 0.13 0.19 0.07 -0.03 -0.03 0.00 38 1 0.00 0.00 0.00 0.06 0.07 0.11 -0.07 -0.05 -0.07 39 1 0.00 0.00 -0.00 0.32 -0.09 -0.27 -0.40 0.03 0.19 40 1 0.00 0.00 0.00 0.36 0.08 0.02 -0.30 0.00 0.10 41 1 -0.00 -0.00 0.00 0.03 0.02 0.02 -0.26 -0.04 0.02 42 1 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 0.00 100 101 102 A A A Frequencies -- 1678.9089 2961.1123 3008.9011 Red. masses -- 5.8183 1.0833 1.0755 Frc consts -- 9.6627 5.5966 5.7367 IR Inten -- 100.3312 44.4536 8.3611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.05 2 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.04 0.00 -0.01 0.01 -0.04 -0.07 -0.00 -0.00 0.00 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 0.01 -0.01 -0.05 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 -0.01 -0.01 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 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 -0.01 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 0.00 -0.02 0.05 0.12 15 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.02 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 0.01 -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 0.01 0.00 0.00 -0.00 -0.03 -0.05 -0.07 0.29 0.65 25 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.16 -0.01 26 6 -0.24 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 27 6 0.32 0.07 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 -0.22 0.01 0.09 0.00 0.00 0.00 0.00 -0.00 0.00 29 6 0.18 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 6 -0.31 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 31 6 0.26 -0.02 -0.13 -0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.18 0.14 0.31 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.31 0.12 0.12 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 -0.00 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 37 1 0.07 0.08 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.01 0.03 0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 0.10 -0.11 -0.22 0.00 0.00 0.00 -0.00 -0.00 -0.00 40 1 -0.41 -0.12 -0.08 0.01 -0.01 -0.01 -0.00 0.00 -0.00 41 1 -0.08 -0.02 -0.01 -0.10 0.44 0.88 -0.00 0.01 -0.00 42 1 0.01 0.00 0.00 -0.00 -0.03 -0.05 0.06 -0.30 -0.59 103 104 105 A A A Frequencies -- 3015.7797 3020.0917 3025.8272 Red. masses -- 1.0763 1.0413 1.0348 Frc consts -- 5.7674 5.5960 5.5820 IR Inten -- 39.3794 63.4007 58.9735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 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 -0.01 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 -0.01 -0.05 -0.00 0.00 0.00 0.00 -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 0.01 -0.10 -0.20 -0.00 0.01 0.01 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 0.01 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 0.02 -0.06 -0.13 -0.00 0.00 0.01 0.00 -0.00 -0.01 15 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 1 0.03 -0.02 0.05 0.04 -0.03 0.06 0.01 -0.01 0.01 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 -0.04 -0.02 0.02 0.00 0.00 -0.00 20 1 -0.00 0.01 -0.00 -0.24 0.27 -0.23 0.00 -0.00 0.00 21 1 0.01 -0.00 -0.01 0.77 -0.10 -0.33 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.02 0.10 0.27 -0.00 -0.00 -0.00 23 1 0.00 0.00 -0.00 -0.06 -0.00 0.03 0.00 0.00 -0.00 24 1 -0.06 0.25 0.59 0.00 -0.01 -0.02 -0.00 0.00 0.01 25 1 -0.03 -0.14 -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 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 36 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.11 0.67 0.06 37 1 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.07 -0.30 0.60 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.24 -0.05 -0.16 39 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.01 -0.01 40 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 -0.00 0.04 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 -0.06 0.32 0.61 0.00 -0.00 -0.01 -0.00 0.00 0.01 106 107 108 A A A Frequencies -- 3028.6500 3043.2030 3054.4251 Red. masses -- 1.0838 1.0848 1.0844 Frc consts -- 5.8573 5.9191 5.9608 IR Inten -- 26.7280 19.4615 62.0109 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 -0.01 -0.02 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 0.01 0.00 0.00 -0.01 6 6 0.00 -0.00 -0.00 -0.00 0.02 0.03 0.00 -0.03 -0.06 7 1 -0.00 0.03 0.06 0.02 -0.20 -0.39 -0.03 0.39 0.76 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 -0.04 0.03 -0.05 -0.02 0.01 -0.02 -0.01 0.00 -0.01 11 6 -0.00 0.01 0.03 0.01 -0.03 -0.06 0.00 -0.01 -0.03 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 0.03 -0.15 -0.32 -0.09 0.34 0.73 -0.04 0.17 0.37 15 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.52 -0.32 0.68 0.21 -0.12 0.26 0.07 -0.04 0.09 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 0.01 -0.02 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 21 1 -0.07 0.01 0.03 -0.03 0.00 0.01 -0.01 0.00 0.00 22 1 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 23 1 -0.08 0.00 0.05 -0.02 0.00 0.01 0.00 -0.00 -0.00 24 1 0.00 -0.00 -0.01 0.01 -0.03 -0.06 -0.01 0.05 0.12 25 1 -0.00 -0.00 -0.00 0.01 0.04 -0.00 -0.03 -0.11 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 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 1 -0.00 0.01 -0.01 -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 0.00 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 0.01 0.01 42 1 0.01 -0.05 -0.11 -0.00 0.03 0.06 -0.02 0.10 0.19 109 110 111 A A A Frequencies -- 3059.8585 3085.0256 3090.7872 Red. masses -- 1.0863 1.1068 1.0969 Frc consts -- 5.9926 6.2061 6.1738 IR Inten -- 57.8004 42.6172 36.3053 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 0.01 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.07 0.00 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 -0.01 0.00 -0.01 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 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.06 -0.04 0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.01 18 8 0.00 0.00 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 0.07 -0.05 0.01 20 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.45 0.53 -0.49 21 1 0.07 -0.00 -0.03 0.00 -0.00 -0.00 -0.42 0.05 0.20 22 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.04 0.06 0.20 23 1 0.85 -0.03 -0.50 -0.00 0.00 0.00 0.04 0.00 -0.02 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 -0.01 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 -0.08 0.05 0.00 -0.00 0.00 36 1 0.00 -0.00 -0.00 -0.12 0.68 0.08 -0.00 0.00 0.00 37 1 -0.00 0.00 -0.00 -0.06 0.30 -0.64 -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 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 42 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 112 113 114 A A A Frequencies -- 3128.9880 3151.1106 3158.2509 Red. masses -- 1.0963 1.1019 1.0998 Frc consts -- 6.3241 6.4466 6.4631 IR Inten -- 29.3657 25.8443 27.9320 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 -0.09 -0.01 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 0.04 0.07 -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 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 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 -0.01 -0.01 -0.09 0.00 0.00 0.00 20 1 -0.00 0.00 -0.00 0.18 -0.20 0.16 -0.00 0.00 -0.00 21 1 -0.00 0.00 0.00 -0.14 0.02 0.04 0.00 -0.00 0.00 22 1 0.00 0.00 0.01 0.07 0.32 0.88 -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 -0.02 0.07 0.19 0.00 -0.00 -0.00 -0.00 0.00 -0.00 25 1 0.20 0.95 -0.03 -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 -0.00 0.00 0.00 -0.07 0.02 0.06 36 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.19 -0.01 37 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.10 -0.17 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.79 -0.15 -0.52 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 -0.01 -0.01 41 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 115 116 117 A A A Frequencies -- 3181.8109 3207.7504 3222.8377 Red. masses -- 1.0894 1.0876 1.0948 Frc consts -- 6.4980 6.5935 6.6996 IR Inten -- 13.5515 6.1215 8.1029 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 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 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 -0.04 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 28 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -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 0.02 -0.03 -0.06 0.02 -0.02 -0.05 31 6 -0.00 0.00 0.00 0.04 0.02 0.03 -0.05 -0.03 -0.04 32 1 -0.00 -0.00 -0.01 -0.44 -0.28 -0.35 0.55 0.35 0.43 33 1 -0.01 0.01 0.03 -0.20 0.34 0.67 -0.17 0.27 0.53 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 0.00 -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 -0.12 -0.08 -0.10 -0.02 -0.01 -0.01 0.06 0.04 0.05 40 1 -0.23 0.43 0.85 0.01 -0.01 -0.03 -0.00 0.00 0.00 41 1 -0.00 0.01 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 -- 3227.5705 3695.6987 3725.2080 Red. masses -- 1.0913 1.0650 1.0660 Frc consts -- 6.6979 8.5705 8.7155 IR Inten -- 11.3598 48.1145 41.5449 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 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.03 -0.00 -0.00 1.00 0.03 -0.01 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 8 -0.00 0.00 0.00 -0.03 -0.05 0.01 0.00 0.00 -0.00 16 1 0.00 0.00 -0.00 0.53 0.84 -0.12 -0.02 -0.02 0.00 17 1 -0.00 0.00 -0.00 0.00 0.00 0.01 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 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 6 -0.06 -0.04 -0.05 -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 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.06 -0.04 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 0.01 -0.01 -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 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 -0.01 0.02 -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 0.68 0.44 0.55 -0.00 -0.00 -0.00 0.00 0.00 0.00 40 1 -0.04 0.07 0.15 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 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 -- 2509.215384 15643.689692 16444.683119 X 0.999949 0.008942 0.004640 Y -0.009098 0.999355 0.034743 Z -0.004327 -0.034783 0.999386 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.03452 0.00554 0.00527 Rotational constants (GHZ): 0.71925 0.11537 0.10975 Zero-point vibrational energy 914098.6 (Joules/Mol) 218.47482 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.68 45.48 60.70 115.15 123.36 (Kelvin) 135.01 162.70 200.42 226.81 233.03 273.22 294.12 309.46 331.25 377.59 385.98 410.15 451.41 473.42 500.50 550.55 584.94 606.24 612.59 619.38 659.30 669.88 699.12 721.23 737.15 776.10 827.38 882.01 908.85 931.96 963.82 1001.56 1060.67 1148.38 1167.57 1185.55 1221.50 1258.10 1282.71 1339.66 1349.82 1383.94 1415.02 1429.95 1440.25 1455.45 1487.38 1511.30 1527.79 1548.21 1551.92 1578.73 1610.63 1634.86 1648.30 1649.71 1672.23 1681.44 1695.23 1705.06 1711.27 1738.21 1753.17 1761.02 1788.14 1794.08 1813.27 1831.89 1868.51 1889.36 1919.13 1929.99 1939.71 1949.76 1964.43 2000.70 2011.95 2022.49 2045.96 2053.31 2061.02 2067.04 2093.45 2101.58 2124.58 2156.74 2158.38 2178.02 2188.49 2204.84 2208.04 2215.79 2259.97 2358.26 2415.58 4260.38 4329.14 4339.03 4345.24 4353.49 4357.55 4378.49 4394.64 4402.45 4438.66 4446.95 4501.92 4533.75 4544.02 4577.92 4615.24 4636.94 4643.75 5317.29 5359.74 Zero-point correction= 0.348162 (Hartree/Particle) Thermal correction to Energy= 0.368362 Thermal correction to Enthalpy= 0.369306 Thermal correction to Gibbs Free Energy= 0.298260 Sum of electronic and zero-point Energies= -1109.795179 Sum of electronic and thermal Energies= -1109.774978 Sum of electronic and thermal Enthalpies= -1109.774034 Sum of electronic and thermal Free Energies= -1109.845080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 231.151 78.117 149.529 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.111 Rotational 0.889 2.981 34.822 Vibrational 229.373 72.155 71.596 Vibration 1 0.593 1.986 7.022 Vibration 2 0.594 1.983 5.726 Vibration 3 0.595 1.980 5.154 Vibration 4 0.600 1.963 3.890 Vibration 5 0.601 1.959 3.755 Vibration 6 0.603 1.954 3.578 Vibration 7 0.607 1.939 3.215 Vibration 8 0.615 1.914 2.813 Vibration 9 0.621 1.894 2.578 Vibration 10 0.622 1.889 2.527 Vibration 11 0.633 1.854 2.229 Vibration 12 0.640 1.834 2.093 Vibration 13 0.645 1.818 2.000 Vibration 14 0.652 1.795 1.877 Vibration 15 0.670 1.742 1.645 Vibration 16 0.673 1.731 1.607 Vibration 17 0.683 1.701 1.503 Vibration 18 0.702 1.647 1.343 Vibration 19 0.712 1.617 1.265 Vibration 20 0.725 1.580 1.176 Vibration 21 0.752 1.507 1.029 Vibration 22 0.771 1.456 0.939 Vibration 23 0.784 1.424 0.887 Vibration 24 0.788 1.414 0.873 Vibration 25 0.792 1.404 0.857 Vibration 26 0.816 1.343 0.771 Vibration 27 0.823 1.326 0.750 Vibration 28 0.842 1.281 0.694 Vibration 29 0.857 1.247 0.655 Vibration 30 0.867 1.223 0.628 Vibration 31 0.894 1.163 0.567 Vibration 32 0.931 1.085 0.495 Vibration 33 0.972 1.004 0.428 Q Log10(Q) Ln(Q) Total Bot 0.645631-137 -137.190016 -315.891685 Total V=0 0.897731D+23 22.953146 52.851572 Vib (Bot) 0.327529-152 -152.484751 -351.109114 Vib (Bot) 1 0.125901D+02 1.100030 2.532913 Vib (Bot) 2 0.654866D+01 0.816152 1.879260 Vib (Bot) 3 0.490340D+01 0.690497 1.589928 Vib (Bot) 4 0.257310D+01 0.410456 0.945110 Vib (Bot) 5 0.239968D+01 0.380154 0.875337 Vib (Bot) 6 0.218965D+01 0.340374 0.783740 Vib (Bot) 7 0.180995D+01 0.257667 0.593301 Vib (Bot) 8 0.145999D+01 0.164349 0.378427 Vib (Bot) 9 0.128338D+01 0.108357 0.249500 Vib (Bot) 10 0.124744D+01 0.096018 0.221091 Vib (Bot) 11 0.105397D+01 0.022830 0.052567 Vib (Bot) 12 0.973738D+00 -0.011558 -0.026613 Vib (Bot) 13 0.921527D+00 -0.035492 -0.081723 Vib (Bot) 14 0.855387D+00 -0.067837 -0.156201 Vib (Bot) 15 0.739204D+00 -0.131236 -0.302181 Vib (Bot) 16 0.721034D+00 -0.142044 -0.327068 Vib (Bot) 17 0.672632D+00 -0.172222 -0.396557 Vib (Bot) 18 0.601383D+00 -0.220849 -0.508524 Vib (Bot) 19 0.568185D+00 -0.245510 -0.565308 Vib (Bot) 20 0.531112D+00 -0.274814 -0.632782 Vib (Bot) 21 0.471625D+00 -0.326403 -0.751571 Vib (Bot) 22 0.436296D+00 -0.360219 -0.829435 Vib (Bot) 23 0.416285D+00 -0.380609 -0.876384 Vib (Bot) 24 0.410580D+00 -0.386603 -0.890186 Vib (Bot) 25 0.404591D+00 -0.392984 -0.904879 Vib (Bot) 26 0.371722D+00 -0.429782 -0.989610 Vib (Bot) 27 0.363626D+00 -0.439345 -1.011630 Vib (Bot) 28 0.342439D+00 -0.465417 -1.071663 Vib (Bot) 29 0.327496D+00 -0.484794 -1.116279 Vib (Bot) 30 0.317254D+00 -0.498593 -1.148053 Vib (Bot) 31 0.293878D+00 -0.531833 -1.224590 Vib (Bot) 32 0.266296D+00 -0.574635 -1.323147 Vib (Bot) 33 0.240307D+00 -0.619234 -1.425838 Vib (V=0) 0.455419D+08 7.658411 17.634143 Vib (V=0) 1 0.131001D+02 1.117273 2.572617 Vib (V=0) 2 0.706772D+01 0.849279 1.955538 Vib (V=0) 3 0.542882D+01 0.734706 1.691722 Vib (V=0) 4 0.312123D+01 0.494325 1.138226 Vib (V=0) 5 0.295122D+01 0.470002 1.082219 Vib (V=0) 6 0.274601D+01 0.438702 1.010148 Vib (V=0) 7 0.237775D+01 0.376166 0.866153 Vib (V=0) 8 0.204323D+01 0.310317 0.714532 Vib (V=0) 9 0.187734D+01 0.273544 0.629858 Vib (V=0) 10 0.184391D+01 0.265740 0.611889 Vib (V=0) 11 0.166656D+01 0.221821 0.510761 Vib (V=0) 12 0.159461D+01 0.202654 0.466628 Vib (V=0) 13 0.154843D+01 0.189893 0.437244 Vib (V=0) 14 0.149080D+01 0.173420 0.399314 Vib (V=0) 15 0.139243D+01 0.143772 0.331047 Vib (V=0) 16 0.137743D+01 0.139071 0.320222 Vib (V=0) 17 0.133811D+01 0.126493 0.291261 Vib (V=0) 18 0.128209D+01 0.107918 0.248490 Vib (V=0) 19 0.125686D+01 0.099286 0.228615 Vib (V=0) 20 0.122944D+01 0.089707 0.206557 Vib (V=0) 21 0.118734D+01 0.074573 0.171712 Vib (V=0) 22 0.116359D+01 0.065801 0.151512 Vib (V=0) 23 0.115061D+01 0.060928 0.140292 Vib (V=0) 24 0.114697D+01 0.059554 0.137127 Vib (V=0) 25 0.114319D+01 0.058118 0.133823 Vib (V=0) 26 0.112304D+01 0.050395 0.116038 Vib (V=0) 27 0.111824D+01 0.048536 0.111758 Vib (V=0) 28 0.110602D+01 0.043764 0.100771 Vib (V=0) 29 0.109771D+01 0.040486 0.093223 Vib (V=0) 30 0.109216D+01 0.038285 0.088155 Vib (V=0) 31 0.107997D+01 0.033411 0.076933 Vib (V=0) 32 0.106649D+01 0.027958 0.064375 Vib (V=0) 33 0.105475D+01 0.023149 0.053304 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.216740D+09 8.335938 19.194207 Rotational 0.909488D+07 6.958797 16.023222 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005334 0.000006550 -0.000010384 2 8 0.000012554 0.000003016 0.000010299 3 6 -0.000032806 -0.000034419 0.000009687 4 8 0.000017593 0.000033609 -0.000022360 5 6 0.000005295 -0.000004048 0.000020425 6 6 -0.000006234 -0.000003669 0.000021979 7 1 -0.000000986 0.000001245 -0.000003812 8 8 0.000002491 -0.000000887 -0.000014717 9 6 -0.000012866 0.000007206 -0.000002351 10 6 0.000001782 0.000014974 -0.000002155 11 6 0.000008436 -0.000016715 0.000010159 12 8 -0.000001452 0.000009522 0.000005747 13 1 0.000000336 -0.000001806 -0.000006929 14 1 -0.000003056 0.000001713 0.000001138 15 8 0.000011265 -0.000005865 -0.000008116 16 1 -0.000008007 -0.000000091 -0.000001149 17 1 -0.000000874 -0.000008067 0.000005336 18 8 0.000010650 -0.000006978 0.000001077 19 6 -0.000004866 0.000001299 0.000002302 20 1 0.000000806 0.000000792 0.000000997 21 1 0.000001942 -0.000000999 -0.000000879 22 1 -0.000001526 0.000000422 -0.000000730 23 1 0.000001041 0.000001301 -0.000001091 24 1 -0.000003405 -0.000001049 -0.000003153 25 1 -0.000000268 0.000002215 -0.000002110 26 6 0.000002451 0.000000715 -0.000004766 27 6 -0.000001508 0.000004677 -0.000004118 28 6 -0.000002018 0.000002249 0.000008381 29 6 0.000003831 -0.000001448 -0.000008081 30 6 -0.000000420 -0.000000869 0.000000294 31 6 0.000001119 -0.000003263 0.000000559 32 1 -0.000000720 0.000000527 0.000000485 33 1 0.000000050 -0.000000044 -0.000000117 34 8 -0.000002447 -0.000002238 0.000002139 35 6 0.000001050 0.000002400 0.000002289 36 1 0.000000387 -0.000001734 -0.000000598 37 1 0.000001084 -0.000001257 -0.000002023 38 1 0.000000255 -0.000000280 -0.000000343 39 1 0.000000765 -0.000000565 -0.000001333 40 1 0.000000057 -0.000001635 0.000000134 41 1 0.000001827 0.000003920 -0.000002252 42 1 0.000001728 -0.000000422 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034419 RMS 0.000007982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032473 RMS 0.000003510 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 --- 0.00069 0.00317 0.00412 0.00487 0.00546 Eigenvalues --- 0.00717 0.00808 0.00954 0.01023 0.01158 Eigenvalues --- 0.01418 0.01473 0.01735 0.01739 0.01896 Eigenvalues --- 0.01981 0.02142 0.02196 0.02386 0.02756 Eigenvalues --- 0.02799 0.03000 0.03176 0.03552 0.03841 Eigenvalues --- 0.04505 0.04916 0.05100 0.05343 0.05705 Eigenvalues --- 0.05967 0.06280 0.06438 0.06565 0.06771 Eigenvalues --- 0.07130 0.07296 0.07830 0.08156 0.09032 Eigenvalues --- 0.09052 0.09069 0.09140 0.09173 0.09352 Eigenvalues --- 0.09708 0.10169 0.10688 0.11045 0.11654 Eigenvalues --- 0.11782 0.11992 0.12853 0.13442 0.13515 Eigenvalues --- 0.13677 0.15170 0.15334 0.17356 0.17432 Eigenvalues --- 0.17851 0.18297 0.18471 0.18717 0.18760 Eigenvalues --- 0.18911 0.19063 0.19231 0.19890 0.19966 Eigenvalues --- 0.20312 0.20825 0.21573 0.22168 0.22395 Eigenvalues --- 0.22802 0.24872 0.25529 0.26272 0.26530 Eigenvalues --- 0.27728 0.28086 0.28930 0.29456 0.29792 Eigenvalues --- 0.31050 0.31913 0.32132 0.32240 0.32430 Eigenvalues --- 0.32518 0.32782 0.32908 0.32954 0.32970 Eigenvalues --- 0.33695 0.33973 0.34027 0.34641 0.34758 Eigenvalues --- 0.34836 0.35686 0.35913 0.36415 0.36602 Eigenvalues --- 0.36813 0.37684 0.37862 0.38193 0.38422 Eigenvalues --- 0.39217 0.40169 0.42130 0.42572 0.46247 Eigenvalues --- 0.47724 0.49579 0.50093 0.50610 0.54095 Angle between quadratic step and forces= 70.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028723 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69795 0.00001 0.00000 0.00004 0.00004 2.69799 R2 2.88685 -0.00000 0.00000 -0.00002 -0.00002 2.88683 R3 2.86824 -0.00001 0.00000 -0.00004 -0.00004 2.86820 R4 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 R5 2.69958 -0.00001 0.00000 -0.00009 -0.00009 2.69949 R6 2.67636 0.00003 0.00000 0.00017 0.00017 2.67652 R7 2.83891 -0.00000 0.00000 -0.00003 -0.00003 2.83888 R8 2.08830 -0.00000 0.00000 -0.00001 -0.00001 2.08829 R9 2.70117 -0.00002 0.00000 -0.00007 -0.00007 2.70110 R10 2.88186 0.00000 0.00000 0.00002 0.00002 2.88187 R11 2.08163 0.00000 0.00000 0.00001 0.00001 2.08165 R12 2.06503 0.00000 0.00000 0.00001 0.00001 2.06504 R13 2.07494 -0.00000 0.00000 -0.00001 -0.00001 2.07494 R14 2.69336 0.00001 0.00000 0.00006 0.00006 2.69342 R15 2.68666 -0.00000 0.00000 0.00001 0.00001 2.68668 R16 2.91113 -0.00000 0.00000 -0.00002 -0.00002 2.91110 R17 2.65564 -0.00001 0.00000 -0.00005 -0.00005 2.65559 R18 2.07452 0.00000 0.00000 0.00001 0.00001 2.07453 R19 2.90600 0.00001 0.00000 0.00004 0.00004 2.90604 R20 2.67949 0.00001 0.00000 0.00004 0.00004 2.67953 R21 2.07782 -0.00000 0.00000 -0.00001 -0.00001 2.07781 R22 2.69499 -0.00001 0.00000 -0.00003 -0.00003 2.69495 R23 2.07694 0.00000 0.00000 0.00001 0.00001 2.07696 R24 1.83668 -0.00001 0.00000 -0.00001 -0.00001 1.83667 R25 1.84006 0.00000 0.00000 0.00000 0.00000 1.84007 R26 2.68733 -0.00000 0.00000 -0.00000 -0.00000 2.68732 R27 2.07150 0.00000 0.00000 0.00001 0.00001 2.07151 R28 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 R29 2.06409 0.00000 0.00000 0.00000 0.00000 2.06409 R30 2.63092 -0.00000 0.00000 -0.00001 -0.00001 2.63092 R31 2.65239 -0.00000 0.00000 0.00000 0.00000 2.65239 R32 2.64277 0.00000 0.00000 0.00001 0.00001 2.64279 R33 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R34 2.64311 -0.00001 0.00000 -0.00002 -0.00002 2.64310 R35 2.04810 0.00000 0.00000 0.00000 0.00000 2.04810 R36 2.65563 -0.00000 0.00000 -0.00000 -0.00000 2.65563 R37 2.57773 0.00000 0.00000 0.00001 0.00001 2.57774 R38 2.61900 -0.00000 0.00000 -0.00000 -0.00000 2.61899 R39 2.05134 0.00000 0.00000 -0.00000 -0.00000 2.05134 R40 2.05089 0.00000 0.00000 0.00000 0.00000 2.05089 R41 2.68101 0.00000 0.00000 -0.00000 -0.00000 2.68100 R42 2.07511 0.00000 0.00000 0.00001 0.00001 2.07511 R43 2.07503 0.00000 0.00000 0.00000 0.00000 2.07503 R44 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A1 1.92660 0.00000 0.00000 -0.00004 -0.00004 1.92656 A2 1.91518 -0.00000 0.00000 0.00003 0.00003 1.91521 A3 1.91483 -0.00000 0.00000 -0.00002 -0.00002 1.91481 A4 1.92015 0.00000 0.00000 0.00001 0.00001 1.92016 A5 1.89134 -0.00000 0.00000 0.00000 0.00000 1.89134 A6 1.89531 0.00000 0.00000 0.00001 0.00001 1.89533 A7 1.93395 -0.00000 0.00000 -0.00002 -0.00002 1.93393 A8 1.93579 0.00000 0.00000 -0.00001 -0.00001 1.93577 A9 1.89758 0.00000 0.00000 0.00005 0.00005 1.89763 A10 1.88645 0.00000 0.00000 0.00005 0.00005 1.88650 A11 1.90217 -0.00000 0.00000 -0.00003 -0.00003 1.90214 A12 1.90069 -0.00000 0.00000 -0.00008 -0.00008 1.90061 A13 1.94147 0.00000 0.00000 0.00003 0.00003 1.94150 A14 1.97355 -0.00000 0.00000 -0.00005 -0.00005 1.97350 A15 1.89461 0.00000 0.00000 0.00004 0.00004 1.89464 A16 1.93481 0.00000 0.00000 0.00004 0.00004 1.93485 A17 1.86292 -0.00000 0.00000 0.00004 0.00004 1.86296 A18 1.91537 -0.00001 0.00000 -0.00008 -0.00008 1.91529 A19 1.95895 -0.00000 0.00000 -0.00002 -0.00002 1.95892 A20 1.89697 0.00000 0.00000 -0.00001 -0.00001 1.89696 A21 1.88497 0.00000 0.00000 -0.00000 -0.00000 1.88496 A22 1.90733 0.00000 0.00000 0.00003 0.00003 1.90737 A23 1.91129 -0.00000 0.00000 -0.00001 -0.00001 1.91128 A24 1.90270 0.00000 0.00000 0.00005 0.00005 1.90275 A25 1.92262 -0.00000 0.00000 -0.00004 -0.00004 1.92258 A26 1.93418 -0.00000 0.00000 -0.00003 -0.00003 1.93415 A27 1.97694 -0.00000 0.00000 -0.00003 -0.00003 1.97691 A28 1.98439 -0.00000 0.00000 -0.00006 -0.00006 1.98433 A29 1.95852 -0.00000 0.00000 0.00001 0.00001 1.95853 A30 1.81615 0.00000 0.00000 -0.00001 -0.00001 1.81614 A31 1.85818 0.00000 0.00000 0.00003 0.00003 1.85822 A32 1.90654 0.00000 0.00000 0.00003 0.00003 1.90656 A33 1.94123 -0.00000 0.00000 -0.00000 -0.00000 1.94123 A34 1.94773 0.00000 0.00000 0.00003 0.00003 1.94776 A35 1.87630 -0.00000 0.00000 -0.00004 -0.00004 1.87625 A36 1.87691 0.00000 0.00000 0.00010 0.00010 1.87701 A37 1.92161 0.00000 0.00000 0.00001 0.00001 1.92162 A38 1.90554 -0.00000 0.00000 -0.00007 -0.00007 1.90547 A39 1.93545 -0.00000 0.00000 -0.00003 -0.00003 1.93542 A40 1.89225 0.00000 0.00000 -0.00002 -0.00002 1.89222 A41 1.94928 0.00000 0.00000 0.00008 0.00008 1.94936 A42 1.90845 -0.00000 0.00000 -0.00000 -0.00000 1.90845 A43 1.86671 -0.00000 0.00000 -0.00001 -0.00001 1.86670 A44 1.91443 -0.00000 0.00000 -0.00004 -0.00004 1.91439 A45 1.93179 -0.00000 0.00000 -0.00002 -0.00002 1.93177 A46 1.85612 0.00000 0.00000 0.00003 0.00003 1.85615 A47 1.83178 -0.00000 0.00000 -0.00004 -0.00004 1.83175 A48 1.98739 0.00000 0.00000 0.00002 0.00002 1.98741 A49 1.94908 -0.00000 0.00000 0.00001 0.00001 1.94909 A50 1.93607 -0.00000 0.00000 0.00000 0.00000 1.93607 A51 1.86113 0.00000 0.00000 0.00000 0.00000 1.86113 A52 1.89803 -0.00000 0.00000 -0.00003 -0.00003 1.89799 A53 1.91272 0.00000 0.00000 0.00001 0.00001 1.91273 A54 1.90625 0.00000 0.00000 0.00001 0.00001 1.90626 A55 2.11078 0.00000 0.00000 0.00001 0.00001 2.11078 A56 2.09837 0.00000 0.00000 0.00000 0.00000 2.09837 A57 2.07402 -0.00000 0.00000 -0.00001 -0.00001 2.07402 A58 2.11679 0.00000 0.00000 0.00000 0.00000 2.11680 A59 2.08991 0.00000 0.00000 0.00001 0.00001 2.08992 A60 2.07648 -0.00000 0.00000 -0.00001 -0.00001 2.07646 A61 2.08312 -0.00000 0.00000 -0.00000 -0.00000 2.08312 A62 2.08536 -0.00000 0.00000 -0.00001 -0.00001 2.08535 A63 2.11470 0.00000 0.00000 0.00001 0.00001 2.11471 A64 2.08974 0.00000 0.00000 0.00000 0.00000 2.08974 A65 2.17658 -0.00000 0.00000 0.00000 0.00000 2.17658 A66 2.01687 -0.00000 0.00000 -0.00000 -0.00000 2.01686 A67 2.09733 -0.00000 0.00000 -0.00000 -0.00000 2.09733 A68 2.06684 0.00000 0.00000 0.00000 0.00000 2.06684 A69 2.11901 -0.00000 0.00000 -0.00000 -0.00000 2.11901 A70 2.10536 0.00000 0.00000 0.00000 0.00000 2.10536 A71 2.08195 0.00000 0.00000 0.00000 0.00000 2.08195 A72 2.09587 -0.00000 0.00000 -0.00001 -0.00001 2.09586 A73 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 A74 1.94741 0.00000 0.00000 0.00000 0.00000 1.94742 A75 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A76 1.84850 -0.00000 0.00000 0.00000 0.00000 1.84851 A77 1.90497 -0.00000 0.00000 -0.00001 -0.00001 1.90495 A78 1.90716 0.00000 0.00000 -0.00000 -0.00000 1.90716 A79 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 D1 -1.01926 -0.00000 0.00000 -0.00010 -0.00010 -1.01936 D2 -3.13836 -0.00000 0.00000 -0.00011 -0.00011 -3.13847 D3 1.06385 -0.00000 0.00000 -0.00013 -0.00013 1.06372 D4 0.98021 0.00000 0.00000 0.00002 0.00002 0.98023 D5 -1.08742 -0.00000 0.00000 -0.00006 -0.00006 -1.08748 D6 3.07407 -0.00000 0.00000 -0.00003 -0.00003 3.07404 D7 3.09635 0.00000 0.00000 0.00004 0.00004 3.09639 D8 1.02872 -0.00000 0.00000 -0.00004 -0.00004 1.02868 D9 -1.09297 -0.00000 0.00000 -0.00001 -0.00001 -1.09298 D10 -1.11708 0.00000 0.00000 0.00007 0.00007 -1.11702 D11 3.09847 -0.00000 0.00000 -0.00001 -0.00001 3.09846 D12 0.97678 -0.00000 0.00000 0.00001 0.00001 0.97679 D13 3.12319 0.00000 0.00000 -0.00005 -0.00005 3.12314 D14 -1.10761 0.00000 0.00000 -0.00002 -0.00002 -1.10763 D15 1.03656 0.00000 0.00000 0.00001 0.00001 1.03657 D16 1.00023 -0.00000 0.00000 -0.00003 -0.00003 1.00020 D17 3.05261 -0.00000 0.00000 -0.00000 -0.00000 3.05261 D18 -1.08640 -0.00000 0.00000 0.00002 0.00002 -1.08638 D19 -1.06707 -0.00000 0.00000 -0.00005 -0.00005 -1.06712 D20 0.98531 -0.00000 0.00000 -0.00002 -0.00002 0.98529 D21 3.12948 -0.00000 0.00000 0.00001 0.00001 3.12949 D22 1.03610 -0.00000 0.00000 0.00009 0.00009 1.03619 D23 3.12733 -0.00000 0.00000 0.00007 0.00007 3.12740 D24 -1.04633 0.00000 0.00000 0.00017 0.00017 -1.04616 D25 -1.05593 -0.00000 0.00000 -0.00002 -0.00002 -1.05595 D26 3.13877 -0.00000 0.00000 -0.00005 -0.00005 3.13872 D27 1.01793 -0.00000 0.00000 -0.00002 -0.00002 1.01791 D28 2.03753 0.00000 0.00000 0.00003 0.00003 2.03757 D29 -1.09820 0.00000 0.00000 0.00004 0.00004 -1.09816 D30 -2.13363 0.00000 0.00000 0.00002 0.00002 -2.13361 D31 1.01381 0.00000 0.00000 0.00003 0.00003 1.01385 D32 -0.03778 -0.00000 0.00000 -0.00008 -0.00008 -0.03786 D33 3.10966 -0.00000 0.00000 -0.00007 -0.00007 3.10959 D34 1.02052 -0.00000 0.00000 -0.00003 -0.00003 1.02048 D35 -1.08450 0.00000 0.00000 0.00001 0.00001 -1.08448 D36 3.13561 -0.00000 0.00000 -0.00002 -0.00002 3.13559 D37 -0.95714 -0.00000 0.00000 -0.00002 -0.00002 -0.95716 D38 1.11345 0.00000 0.00000 0.00005 0.00005 1.11350 D39 -3.04386 -0.00000 0.00000 0.00002 0.00002 -3.04384 D40 1.15987 -0.00000 0.00000 0.00000 0.00000 1.15987 D41 -3.05273 0.00000 0.00000 0.00007 0.00007 -3.05266 D42 -0.92685 -0.00000 0.00000 0.00004 0.00004 -0.92681 D43 -3.01205 -0.00000 0.00000 -0.00008 -0.00008 -3.01213 D44 -0.94146 0.00000 0.00000 -0.00001 -0.00001 -0.94147 D45 1.18442 -0.00000 0.00000 -0.00004 -0.00004 1.18438 D46 1.05155 0.00000 0.00000 0.00007 0.00007 1.05162 D47 3.12221 0.00000 0.00000 0.00004 0.00004 3.12225 D48 -1.05389 0.00000 0.00000 0.00005 0.00005 -1.05384 D49 -0.94145 -0.00000 0.00000 -0.00009 -0.00009 -0.94154 D50 1.16873 -0.00000 0.00000 -0.00008 -0.00008 1.16866 D51 -3.01383 -0.00000 0.00000 -0.00008 -0.00008 -3.01391 D52 0.84625 0.00000 0.00000 0.00008 0.00008 0.84633 D53 -1.26253 -0.00000 0.00000 0.00008 0.00008 -1.26245 D54 2.93566 -0.00000 0.00000 0.00007 0.00007 2.93573 D55 -1.31926 0.00000 0.00000 0.00008 0.00008 -1.31919 D56 2.85514 -0.00000 0.00000 0.00008 0.00008 2.85522 D57 0.77014 0.00000 0.00000 0.00007 0.00007 0.77021 D58 2.86609 0.00000 0.00000 0.00005 0.00005 2.86614 D59 0.75732 -0.00000 0.00000 0.00005 0.00005 0.75736 D60 -1.32769 -0.00000 0.00000 0.00004 0.00004 -1.32764 D61 1.14170 -0.00000 0.00000 -0.00012 -0.00012 1.14159 D62 -2.96004 -0.00000 0.00000 -0.00016 -0.00016 -2.96020 D63 -0.88477 0.00000 0.00000 -0.00011 -0.00011 -0.88488 D64 -0.87136 0.00000 0.00000 -0.00002 -0.00002 -0.87137 D65 -2.97579 -0.00000 0.00000 -0.00010 -0.00010 -2.97590 D66 1.21153 0.00000 0.00000 -0.00005 -0.00005 1.21147 D67 1.21076 0.00000 0.00000 -0.00005 -0.00005 1.21071 D68 -0.89368 -0.00000 0.00000 -0.00013 -0.00013 -0.89381 D69 -2.98955 0.00000 0.00000 -0.00008 -0.00008 -2.98963 D70 -2.94378 -0.00000 0.00000 -0.00012 -0.00012 -2.94390 D71 1.23497 -0.00000 0.00000 -0.00020 -0.00020 1.23476 D72 -0.86090 -0.00000 0.00000 -0.00015 -0.00015 -0.86105 D73 2.86228 0.00000 0.00000 0.00061 0.00061 2.86289 D74 0.73714 0.00000 0.00000 0.00060 0.00060 0.73774 D75 -1.37367 0.00001 0.00000 0.00069 0.00069 -1.37298 D76 0.79522 -0.00000 0.00000 -0.00029 -0.00029 0.79493 D77 2.86290 -0.00000 0.00000 -0.00028 -0.00028 2.86262 D78 -1.33558 -0.00000 0.00000 -0.00034 -0.00034 -1.33592 D79 -1.08136 -0.00000 0.00000 -0.00094 -0.00094 -1.08230 D80 1.03898 -0.00000 0.00000 -0.00097 -0.00097 1.03800 D81 3.11284 -0.00000 0.00000 -0.00096 -0.00096 3.11188 D82 -3.13542 -0.00000 0.00000 -0.00001 -0.00001 -3.13543 D83 0.00753 -0.00000 0.00000 -0.00003 -0.00003 0.00750 D84 0.00040 -0.00000 0.00000 -0.00002 -0.00002 0.00038 D85 -3.13984 -0.00000 0.00000 -0.00004 -0.00004 -3.13988 D86 3.13559 0.00000 0.00000 0.00001 0.00001 3.13560 D87 -0.00902 0.00000 0.00000 0.00000 0.00000 -0.00902 D88 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00025 D89 3.13831 0.00000 0.00000 0.00001 0.00001 3.13832 D90 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00013 D91 -3.14030 0.00000 0.00000 -0.00001 -0.00001 -3.14030 D92 3.14012 0.00000 0.00000 0.00001 0.00001 3.14014 D93 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D94 -0.00027 0.00000 0.00000 0.00003 0.00003 -0.00025 D95 -3.14154 0.00000 0.00000 -0.00000 -0.00000 -3.14154 D96 3.13988 0.00000 0.00000 0.00003 0.00003 3.13991 D97 -0.00139 0.00000 0.00000 0.00000 0.00000 -0.00139 D98 0.00039 -0.00000 0.00000 -0.00003 -0.00003 0.00037 D99 -3.14025 -0.00000 0.00000 -0.00001 -0.00001 -3.14026 D100 -3.14150 -0.00000 0.00000 0.00000 0.00000 -3.14150 D101 0.00104 0.00000 0.00000 0.00002 0.00002 0.00106 D102 0.00238 0.00000 0.00000 0.00028 0.00028 0.00265 D103 -3.13890 0.00000 0.00000 0.00025 0.00025 -3.13866 D104 -0.00012 0.00000 0.00000 -0.00000 -0.00000 -0.00012 D105 -3.13867 0.00000 0.00000 0.00001 0.00001 -3.13866 D106 3.14050 -0.00000 0.00000 -0.00002 -0.00002 3.14048 D107 0.00194 -0.00000 0.00000 -0.00001 -0.00001 0.00193 D108 -1.06898 -0.00000 0.00000 -0.00025 -0.00025 -1.06924 D109 1.06708 -0.00000 0.00000 -0.00027 -0.00027 1.06681 D110 3.14068 -0.00000 0.00000 -0.00025 -0.00025 3.14042 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002329 0.001800 NO RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.050743D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4277 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5276 -DE/DX = 0.0 ! ! R3 R(1,11) 1.5178 -DE/DX = 0.0 ! ! R4 R(1,42) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4285 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4164 -DE/DX = 0.0 ! ! R7 R(3,26) 1.5023 -DE/DX = 0.0 ! ! R8 R(3,41) 1.1051 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4294 -DE/DX = 0.0 ! ! R10 R(5,6) 1.525 -DE/DX = 0.0 ! ! R11 R(5,24) 1.1016 -DE/DX = 0.0 ! ! R12 R(5,25) 1.0928 -DE/DX = 0.0 ! ! R13 R(6,7) 1.098 -DE/DX = 0.0 ! ! R14 R(6,8) 1.4253 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4217 -DE/DX = 0.0 ! ! R16 R(9,10) 1.5405 -DE/DX = 0.0 ! ! R17 R(9,18) 1.4053 -DE/DX = 0.0 ! ! R18 R(9,23) 1.0978 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5378 -DE/DX = 0.0 ! ! R20 R(10,15) 1.4179 -DE/DX = 0.0 ! ! R21 R(10,17) 1.0995 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4261 -DE/DX = 0.0 ! ! R23 R(11,14) 1.0991 -DE/DX = 0.0 ! ! R24 R(12,13) 0.9719 -DE/DX = 0.0 ! ! R25 R(15,16) 0.9737 -DE/DX = 0.0 ! ! R26 R(18,19) 1.4221 -DE/DX = 0.0 ! ! R27 R(19,20) 1.0962 -DE/DX = 0.0 ! ! R28 R(19,21) 1.1001 -DE/DX = 0.0 ! ! R29 R(19,22) 1.0923 -DE/DX = 0.0 ! ! R30 R(26,27) 1.3922 -DE/DX = 0.0 ! ! R31 R(26,31) 1.4036 -DE/DX = 0.0 ! ! R32 R(27,28) 1.3985 -DE/DX = 0.0 ! ! R33 R(27,40) 1.0877 -DE/DX = 0.0 ! ! R34 R(28,29) 1.3987 -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) 1.3641 -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) 1.4187 -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) 110.384 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.7336 -DE/DX = 0.0 ! ! A3 A(2,1,42) 109.7103 -DE/DX = 0.0 ! ! A4 A(6,1,11) 110.0172 -DE/DX = 0.0 ! ! A5 A(6,1,42) 108.3658 -DE/DX = 0.0 ! ! A6 A(11,1,42) 108.5944 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.806 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.9116 -DE/DX = 0.0 ! ! A9 A(2,3,26) 108.726 -DE/DX = 0.0 ! ! A10 A(2,3,41) 108.0885 -DE/DX = 0.0 ! ! A11 A(4,3,26) 108.9845 -DE/DX = 0.0 ! ! A12 A(4,3,41) 108.897 -DE/DX = 0.0 ! ! A13 A(26,3,41) 111.2396 -DE/DX = 0.0 ! ! A14 A(3,4,5) 113.0732 -DE/DX = 0.0 ! ! A15 A(4,5,6) 108.555 -DE/DX = 0.0 ! ! A16 A(4,5,24) 110.8588 -DE/DX = 0.0 ! ! A17 A(4,5,25) 106.7397 -DE/DX = 0.0 ! ! A18 A(6,5,24) 109.7382 -DE/DX = 0.0 ! ! A19 A(6,5,25) 112.2381 -DE/DX = 0.0 ! ! A20 A(24,5,25) 108.6879 -DE/DX = 0.0 ! ! A21 A(1,6,5) 108.0005 -DE/DX = 0.0 ! ! A22 A(1,6,7) 109.284 -DE/DX = 0.0 ! ! A23 A(1,6,8) 109.5085 -DE/DX = 0.0 ! ! A24 A(5,6,7) 109.0195 -DE/DX = 0.0 ! ! A25 A(5,6,8) 110.1557 -DE/DX = 0.0 ! ! A26 A(7,6,8) 110.8187 -DE/DX = 0.0 ! ! A27 A(6,8,9) 113.2685 -DE/DX = 0.0 ! ! A28 A(8,9,10) 113.6937 -DE/DX = 0.0 ! ! A29 A(8,9,18) 112.2153 -DE/DX = 0.0 ! ! A30 A(8,9,23) 104.0571 -DE/DX = 0.0 ! ! A31 A(10,9,18) 106.468 -DE/DX = 0.0 ! ! A32 A(10,9,23) 109.238 -DE/DX = 0.0 ! ! A33 A(18,9,23) 111.2243 -DE/DX = 0.0 ! ! A34 A(9,10,11) 111.5984 -DE/DX = 0.0 ! ! A35 A(9,10,15) 107.5015 -DE/DX = 0.0 ! ! A36 A(9,10,17) 107.545 -DE/DX = 0.0 ! ! A37 A(11,10,15) 110.101 -DE/DX = 0.0 ! ! A38 A(11,10,17) 109.1754 -DE/DX = 0.0 ! ! A39 A(15,10,17) 110.8916 -DE/DX = 0.0 ! ! A40 A(1,11,10) 108.4165 -DE/DX = 0.0 ! ! A41 A(1,11,12) 111.6901 -DE/DX = 0.0 ! ! A42 A(1,11,14) 109.3462 -DE/DX = 0.0 ! ! A43 A(10,11,12) 106.9543 -DE/DX = 0.0 ! ! A44 A(10,11,14) 109.6866 -DE/DX = 0.0 ! ! A45 A(12,11,14) 110.6822 -DE/DX = 0.0 ! ! A46 A(11,12,13) 106.3495 -DE/DX = 0.0 ! ! A47 A(10,15,16) 104.9513 -DE/DX = 0.0 ! ! A48 A(9,18,19) 113.8704 -DE/DX = 0.0 ! ! A49 A(18,19,20) 111.6746 -DE/DX = 0.0 ! ! A50 A(18,19,21) 110.9289 -DE/DX = 0.0 ! ! A51 A(18,19,22) 106.635 -DE/DX = 0.0 ! ! A52 A(20,19,21) 108.7471 -DE/DX = 0.0 ! ! A53 A(20,19,22) 109.5913 -DE/DX = 0.0 ! ! A54 A(21,19,22) 109.2208 -DE/DX = 0.0 ! ! A55 A(3,26,27) 120.9389 -DE/DX = 0.0 ! ! A56 A(3,26,31) 120.2278 -DE/DX = 0.0 ! ! A57 A(27,26,31) 118.8325 -DE/DX = 0.0 ! ! A58 A(26,27,28) 121.2834 -DE/DX = 0.0 ! ! A59 A(26,27,40) 119.7439 -DE/DX = 0.0 ! ! A60 A(28,27,40) 118.9727 -DE/DX = 0.0 ! ! A61 A(27,28,29) 119.3538 -DE/DX = 0.0 ! ! A62 A(27,28,39) 119.4819 -DE/DX = 0.0 ! ! A63 A(29,28,39) 121.1642 -DE/DX = 0.0 ! ! A64 A(28,29,30) 119.7335 -DE/DX = 0.0 ! ! A65 A(28,29,34) 124.7087 -DE/DX = 0.0 ! ! A66 A(30,29,34) 115.5578 -DE/DX = 0.0 ! ! A67 A(29,30,31) 120.1682 -DE/DX = 0.0 ! ! A68 A(29,30,33) 118.4214 -DE/DX = 0.0 ! ! A69 A(31,30,33) 121.4103 -DE/DX = 0.0 ! ! A70 A(26,31,30) 120.6285 -DE/DX = 0.0 ! ! A71 A(26,31,32) 119.2871 -DE/DX = 0.0 ! ! A72 A(30,31,32) 120.0841 -DE/DX = 0.0 ! ! A73 A(29,34,35) 118.2887 -DE/DX = 0.0 ! ! A74 A(34,35,36) 111.5788 -DE/DX = 0.0 ! ! A75 A(34,35,37) 111.5721 -DE/DX = 0.0 ! ! A76 A(34,35,38) 105.9116 -DE/DX = 0.0 ! ! A77 A(36,35,37) 109.1459 -DE/DX = 0.0 ! ! A78 A(36,35,38) 109.2721 -DE/DX = 0.0 ! ! A79 A(37,35,38) 109.2792 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -58.4051 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -179.8208 -DE/DX = 0.0 ! ! D3 D(42,1,2,3) 60.9467 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 56.1631 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -62.3081 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 176.1293 -DE/DX = 0.0 ! ! D7 D(11,1,6,5) 177.4103 -DE/DX = 0.0 ! ! D8 D(11,1,6,7) 58.9392 -DE/DX = 0.0 ! ! D9 D(11,1,6,8) -62.6234 -DE/DX = 0.0 ! ! D10 D(42,1,6,5) -64.0003 -DE/DX = 0.0 ! ! D11 D(42,1,6,7) 177.5285 -DE/DX = 0.0 ! ! D12 D(42,1,6,8) 55.966 -DE/DX = 0.0 ! ! D13 D(2,1,11,10) 178.943 -DE/DX = 0.0 ! ! D14 D(2,1,11,12) -63.4626 -DE/DX = 0.0 ! ! D15 D(2,1,11,14) 59.3909 -DE/DX = 0.0 ! ! D16 D(6,1,11,10) 57.3073 -DE/DX = 0.0 ! ! D17 D(6,1,11,12) 174.9017 -DE/DX = 0.0 ! ! D18 D(6,1,11,14) -62.2448 -DE/DX = 0.0 ! ! D19 D(42,1,11,10) -61.1415 -DE/DX = 0.0 ! ! D20 D(42,1,11,12) 56.4529 -DE/DX = 0.0 ! ! D21 D(42,1,11,14) 179.3064 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 59.3694 -DE/DX = 0.0 ! ! D23 D(1,2,3,26) 179.1871 -DE/DX = 0.0 ! ! D24 D(1,2,3,41) -59.9405 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -60.5013 -DE/DX = 0.0 ! ! D26 D(26,3,4,5) 179.8355 -DE/DX = 0.0 ! ! D27 D(41,3,4,5) 58.3221 -DE/DX = 0.0 ! ! D28 D(2,3,26,27) 116.744 -DE/DX = 0.0 ! ! D29 D(2,3,26,31) -62.92 -DE/DX = 0.0 ! ! D30 D(4,3,26,27) -122.2467 -DE/DX = 0.0 ! ! D31 D(4,3,26,31) 58.0892 -DE/DX = 0.0 ! ! D32 D(41,3,26,27) -2.1694 -DE/DX = 0.0 ! ! D33 D(41,3,26,31) 178.1666 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 58.4694 -DE/DX = 0.0 ! ! D35 D(3,4,5,24) -62.1364 -DE/DX = 0.0 ! ! D36 D(3,4,5,25) 179.6562 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -54.8412 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) 63.7988 -DE/DX = 0.0 ! ! D39 D(4,5,6,8) -174.3993 -DE/DX = 0.0 ! ! D40 D(24,5,6,1) 66.4557 -DE/DX = 0.0 ! ! D41 D(24,5,6,7) -174.9044 -DE/DX = 0.0 ! ! D42 D(24,5,6,8) -53.1024 -DE/DX = 0.0 ! ! D43 D(25,5,6,1) -172.5821 -DE/DX = 0.0 ! ! D44 D(25,5,6,7) -53.9421 -DE/DX = 0.0 ! ! D45 D(25,5,6,8) 67.8599 -DE/DX = 0.0 ! ! D46 D(1,6,8,9) 60.2535 -DE/DX = 0.0 ! ! D47 D(5,6,8,9) 178.8915 -DE/DX = 0.0 ! ! D48 D(7,6,8,9) -60.3804 -DE/DX = 0.0 ! ! D49 D(6,8,9,10) -53.9461 -DE/DX = 0.0 ! ! D50 D(6,8,9,18) 66.9591 -DE/DX = 0.0 ! ! D51 D(6,8,9,23) -172.6845 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 48.4911 -DE/DX = 0.0 ! ! D53 D(8,9,10,15) -72.3331 -DE/DX = 0.0 ! ! D54 D(8,9,10,17) 168.2049 -DE/DX = 0.0 ! ! D55 D(18,9,10,11) -75.5838 -DE/DX = 0.0 ! ! D56 D(18,9,10,15) 163.592 -DE/DX = 0.0 ! ! D57 D(18,9,10,17) 44.13 -DE/DX = 0.0 ! ! D58 D(23,9,10,11) 164.2179 -DE/DX = 0.0 ! ! D59 D(23,9,10,15) 43.3937 -DE/DX = 0.0 ! ! D60 D(23,9,10,17) -76.0683 -DE/DX = 0.0 ! ! D61 D(8,9,18,19) 65.4081 -DE/DX = 0.0 ! ! D62 D(10,9,18,19) -169.6069 -DE/DX = 0.0 ! ! D63 D(23,9,18,19) -50.6998 -DE/DX = 0.0 ! ! D64 D(9,10,11,1) -49.9261 -DE/DX = 0.0 ! ! D65 D(9,10,11,12) -170.5065 -DE/DX = 0.0 ! ! D66 D(9,10,11,14) 69.4123 -DE/DX = 0.0 ! ! D67 D(15,10,11,1) 69.3687 -DE/DX = 0.0 ! ! D68 D(15,10,11,12) -51.2116 -DE/DX = 0.0 ! ! D69 D(15,10,11,14) -171.2929 -DE/DX = 0.0 ! ! D70 D(17,10,11,1) -168.6728 -DE/DX = 0.0 ! ! D71 D(17,10,11,12) 70.7468 -DE/DX = 0.0 ! ! D72 D(17,10,11,14) -49.3345 -DE/DX = 0.0 ! ! D73 D(9,10,15,16) 164.0317 -DE/DX = 0.0 ! ! D74 D(11,10,15,16) 42.2692 -DE/DX = 0.0 ! ! D75 D(17,10,15,16) -78.6659 -DE/DX = 0.0 ! ! D76 D(1,11,12,13) 45.5462 -DE/DX = 0.0 ! ! D77 D(10,11,12,13) 164.0163 -DE/DX = 0.0 ! ! D78 D(14,11,12,13) -76.5426 -DE/DX = 0.0 ! ! D79 D(9,18,19,20) -62.0112 -DE/DX = 0.0 ! ! D80 D(9,18,19,21) 59.4733 -DE/DX = 0.0 ! ! D81 D(9,18,19,22) 178.2975 -DE/DX = 0.0 ! ! D82 D(3,26,27,28) -179.6471 -DE/DX = 0.0 ! ! D83 D(3,26,27,40) 0.4297 -DE/DX = 0.0 ! ! D84 D(31,26,27,28) 0.0215 -DE/DX = 0.0 ! ! D85 D(31,26,27,40) -179.9017 -DE/DX = 0.0 ! ! D86 D(3,26,31,30) 179.6566 -DE/DX = 0.0 ! ! D87 D(3,26,31,32) -0.5166 -DE/DX = 0.0 ! ! D88 D(27,26,31,30) -0.0145 -DE/DX = 0.0 ! ! D89 D(27,26,31,32) 179.8124 -DE/DX = 0.0 ! ! D90 D(26,27,28,29) -0.0072 -DE/DX = 0.0 ! ! D91 D(26,27,28,39) -179.9261 -DE/DX = 0.0 ! ! D92 D(40,27,28,29) 179.9165 -DE/DX = 0.0 ! ! D93 D(40,27,28,39) -0.0024 -DE/DX = 0.0 ! ! D94 D(27,28,29,30) -0.0142 -DE/DX = 0.0 ! ! D95 D(27,28,29,34) -179.9972 -DE/DX = 0.0 ! ! D96 D(39,28,29,30) 179.9033 -DE/DX = 0.0 ! ! D97 D(39,28,29,34) -0.0796 -DE/DX = 0.0 ! ! D98 D(28,29,30,31) 0.0211 -DE/DX = 0.0 ! ! D99 D(28,29,30,33) -179.9235 -DE/DX = 0.0 ! ! D100 D(34,29,30,31) -179.9944 -DE/DX = 0.0 ! ! D101 D(34,29,30,33) 0.0609 -DE/DX = 0.0 ! ! D102 D(28,29,34,35) 0.1519 -DE/DX = 0.0 ! ! D103 D(30,29,34,35) -179.8317 -DE/DX = 0.0 ! ! D104 D(29,30,31,26) -0.0066 -DE/DX = 0.0 ! ! D105 D(29,30,31,32) -179.8321 -DE/DX = 0.0 ! ! D106 D(33,30,31,26) 179.9363 -DE/DX = 0.0 ! ! D107 D(33,30,31,32) 0.1108 -DE/DX = 0.0 ! ! D108 D(29,34,35,36) -61.2628 -DE/DX = 0.0 ! ! D109 D(29,34,35,37) 61.1236 -DE/DX = 0.0 ! ! D110 D(29,34,35,38) 179.9329 -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 0.837837D+00 0.212957D+01 0.710348D+01 x 0.424007D+00 0.107772D+01 0.359488D+01 y -0.291460D+00 -0.740818D+00 -0.247110D+01 z 0.661241D+00 0.168071D+01 0.560623D+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 0.178356D+03 0.264296D+02 0.294069D+02 aniso 0.112577D+03 0.166822D+02 0.185614D+02 xx 0.133998D+03 0.198564D+02 0.220932D+02 yx -0.185027D+02 -0.274182D+01 -0.305068D+01 yy 0.168420D+03 0.249572D+02 0.277686D+02 zx 0.235806D+02 0.349429D+01 0.388792D+01 zy -0.286184D+02 -0.424081D+01 -0.471854D+01 zz 0.232650D+03 0.344752D+02 0.383588D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.28839845 -0.45545255 -0.15892501 8 -0.83009355 0.13655585 2.22381196 6 1.06558787 0.46935688 4.11679434 8 2.74490082 2.44384369 3.45031507 6 4.05160242 1.98476781 1.13124326 6 2.10477798 1.63849275 -0.96519576 1 1.04763870 3.40775212 -1.20513695 8 3.32696371 0.93482036 -3.25982184 6 1.61730778 0.53217487 -5.29282681 6 -0.49590332 -1.37529708 -4.68409727 6 -1.76315473 -0.79035561 -2.13522789 8 -3.36970669 -2.87608140 -1.55930658 1 -3.77654092 -2.73760439 0.22638759 1 -2.86462249 0.96384713 -2.28765140 8 0.61266936 -3.81394429 -4.62316003 1 -0.62441748 -4.87670085 -3.77110431 1 -1.91353310 -1.24336270 -6.19745625 8 0.41232203 2.77416463 -6.05038966 6 2.07749356 4.60085962 -7.10495548 1 3.50401940 5.21684378 -5.73502516 1 3.04477778 3.84340433 -8.78204008 1 0.91214835 6.21089383 -7.66194456 1 2.80928732 -0.22951211 -6.81027578 1 5.24055398 0.28214113 1.27497689 1 5.27177249 3.61805747 0.80275607 6 -0.20232063 1.12418965 6.57097183 6 -0.01723229 -0.46910760 8.65637308 6 -1.20341538 0.12028723 10.94325731 6 -2.60265468 2.35408055 11.13907358 6 -2.79848345 3.97355054 9.04352436 6 -1.61121433 3.36065525 6.79099102 1 -1.75989932 4.61573315 5.17580338 1 -3.89238704 5.69762241 9.24085953 8 -3.83989010 3.12959024 13.26334791 6 -3.70966852 1.57944178 15.44689373 1 -4.52857979 -0.29571024 15.10156292 1 -1.75584142 1.35731198 16.10942669 1 -4.81375457 2.54832883 16.89487297 1 -1.02095609 -1.15878552 12.53240569 1 1.07006080 -2.20787748 8.51787594 1 2.14423851 -1.31184769 4.27427594 1 1.36133123 -2.23226719 -0.00858565 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.837837D+00 0.212957D+01 0.710348D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.837837D+00 0.212957D+01 0.710348D+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 0.178356D+03 0.264296D+02 0.294069D+02 aniso 0.112577D+03 0.166822D+02 0.185614D+02 xx 0.138876D+03 0.205793D+02 0.228976D+02 yx -0.107923D+02 -0.159925D+01 -0.177940D+01 yy 0.155514D+03 0.230448D+02 0.256408D+02 zx -0.333399D+02 -0.494046D+01 -0.549700D+01 zy -0.378967D+01 -0.561571D+00 -0.624832D+00 zz 0.240677D+03 0.356646D+02 0.396822D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C15H20O7\ZDANOVSKAIA\25-Oct- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\Manno mono C15H20O7\\0,1\C,0.0644936781,-0.1804417358,-0.22744 96675\O,0.2262630299,-0.3852193362,1.1761905503\C,1.6100966549,-0.4707 875845,1.5203700804\O,2.2958708604,0.7135244475,1.155773352\C,2.243412 6941,0.9819688955,-0.247209783\C,0.7812014898,1.0956798761,-0.66514495 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THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 3 hours 45 minutes 51.5 seconds. Elapsed time: 0 days 0 hours 18 minutes 50.7 seconds. File lengths (MBytes): RWF= 643 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 25 16:43:31 2020.